Fyp - A0066188u

NATIONAL UNIVERSITY OF
SINGAPORE
BACHELOR OF TECHNOLOGY
(CHEMICAL ENGINEERING)
CN4118E
B TECH DISSERTATION
COAL GASIFICATION FOR CLEAN ENERGY
APPLICATIONS
Hysys simulation in coal Gasification process

Submitted in Partial Fulfillment for the degree in Bachelor of
Technology, National University of Singapore
By
Mohamed Ziaudeen Shahul Hameed
Supervisor: Prof. Wang Chi-Hwa
Co-supervisor: Dr. Cheng Yongpan
Submission Date:19/10/2012
Coal Gasification for clean energy applications 2012
Acknowledgements
I would like to sincerely thank my supervisor Professor Wang Chi-Hwa, for giving
me a wonderful opportunity to get exposed to the new challenges in coal
gasification process, cutting edge technologies of circulating fluidized bed,
electrical capacitance tomography, optimization in coal gasification process using
Hysys simulation and for his valuable comments and advices on my research
project during group meetings, interim presentation and during individual
discussions with him. I feel very obliged that he has given me full freedom to do
Hysys simulation on this coal gasification project.
I also have to thank my co-supervisor Dr. Cheng Yongpan, for his guidance and
valuable feedback throughout this project, and for his continuous help to solve the
problem with the FLUENT and EDEM simulations. It has been a wonderful
experience for the past eleven months under his supervision and I am thankful to
him for encouraging me to rectify the issue in ECT damaged port and appreciating
me while exploring new methods in Hysys simulation.
I also feel obliged to thank Mr.Nivash Elango for his knowledge sharing about the
process of ECT and his guidance while using the ECT during the experiments.
Moreover, I would like to express my sincere gratitude to for his warmhearted help.
I would like to thank the Department of Chemical and Biomolecular Engineering
for its financial support during my course of Final Year Project. I would also like to
thank the rest of the teaching staffs in the department for educating me in my
undergraduate Chemical Engineering courses of study at National University of
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Singapore.
In addition, I have to thank my friends, George and Afshah for their encouragement
and motivation during the course of study. I equally thank Mr. zhang wen Biao for
his kind assistance at the end my project. I really appreciate their generous
assistance, their encouragement when I was frustrated, and for the laughter that we
have had together.
Last but not least, I would like to thank my family members for their continuous
support.
iii National University of Singapore

Abstract:
Hysys simulation for coal gasification is designed and optimized in this report.
The water gas shift reaction, overall kinetic equation was obtained. This was done
using traditional way of doing rate order kinetics for various equilibrium reactions.
Matlab calculations were done to find the rate constant values and it was used as
initial guess in the hysys simulation.
In a separate chapter operating conditions for the major equipments in the hysys
simulation were analyzed. Optimization and simulation on the operating conditions
of water gas shift reactor was carried out separately, the streams and their
compositions were analyzed on varying the upstream and downstream equipments
efficiency.
The primary target of this simulation was to calculate the amount of energy
generated through the steam turbine generator in the classical coal gasification
process .
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Contents
Acknowledgements ii
Abstract: iv
List of tables: ix
List of Equations: ix
Nomenclaturex
Chapter 1: Executive summary 1
Chapter 2: Terminology 5
2.1: Gasification 6
2.2: Water gas shift reaction: 6
2.3 Fluidization: 8
2.4 Electrostatics Phenomenon: 9
2.5: Feeding coal into the reactor: 10
2.6: Integrated gasification combined cycle: 11
2.7: Gasifier Technology: 12
2.8: Circulating Fluidized Bed: 15
2.9: Literature review of gasification process: 16
2.10: Health & Safety 18
2.10.1 Electrostatic measurement 19
2.10.2 Basic principles of ECT: 20
2.10.3 Design of ECT sensors: 20
Chapter 3: simulation and particle analysis 24
3.1: Mathematical conventions used in EDEM: 24
3.2: Introduction to EDEM: 25
3.3: Benefits of EDEM: 26
3.4: Applications of EDEM: 26
Chapter 4: process modelling using Hysys: 29
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4.1: Hysys Process Description: 29
4.1.1: Hysys setup : 30
4.1.2: Simulator setup: 31
4.1.3: Reaction in Gasification process: 31
4.1.4: Matlab calculations for WGS: 32
4.1.5 Steady state simulation : 33
4.1.5: Water gas shift reaction: 34
4.1.6: Reaction Mechanism 35
4.1.7: Possible side reactions of WGS: 36
4.1.8: Analysis between WGS and Inverse WGS: 37
4.1.9. Simulation for HTS reactor: 40
4.1.10: Efficiency measurement: 41
4.1.11: DBPG Simulation results 42
Chapter 5: Major Equipment Description: 43
5.1Air separation column: 43
5.2: Selexol Absorption column: 44
5.3: coal Gasifier: 46
Chapter 6: Optimization in Hysys simulation. 47
6.1 Coal gasification simulation approach 47
6.2 Combined cycle technologies: 50
6.3 Comparison of process parameters: 52
6.3.1: Turbine efficiency comparison: 57
6.4: catalysis in the reaction: 59
6.4.1: Modifications in the gasification process: 60
Chapter 7: Process Development: 60
7.1: Benefits of Coal Gasification 60
7.2: Limitations of Coal Gasification 61
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7.3 Future Feed stock option: 61
7.4Environmental Benefits: 62
7.5: Current Gasification Research 64
7.5.1: Supporting system in coal gasifier: 67
7.6: Proposal for future work: 67
Appendix A: Creating a New simulation: 69
Appendix B : Saving simulation: 71
Appendix C : Selection of fluid package: 71
Appendix D: Adding Material stream: 73
Appendix E: Specifying material stream: 74
Appendix F: Including reactor stream in Hysys: 75
Appendix G : Optimization in Gibbs reactor77
Appendix H: WGS reactor stream in Hysys: 78
Appendix I: Mat lab file for WGS: 81
References 84
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List of tables:
Figure 1: Different coal types and properties 3
Figure 2: Reaction profile in a single coal particle 8
Figure 3: Different form of Gasifiers 14
Figure 4: Process flow for Coal Gasification process 15
Figure 5: Snapshot of ECT at 93% of charge. 22
Figure 6: Snapshot of ECT at 0% charge. 23
Figure 7: Snapshot of Static charcteristics: 23
Figure 8: Solving CFD problem 27
Figure 9: Computational Method 28
Figure 10:To Define modelling Goals: 28
Figure 11: Snap shot - Coal gasifier and scrubber 40
Figure 12: Hysys simulation – upstream section 48
Figure 13: Hysys simulation - Downstream section 49
Figure 14: Optimization flow chart for HYSYS 50
Figure 15: Temperature profile: 52
Figure 16: Gas and solid particles separation 52
Figure 17: Flow profile in Oxygen separation Unit 53
Figure 18: Plot for WGS reactor 57
Figure 19: Turbine efficiency : 58
Figure 20: Flow chart for coal Liquefaction process 63
Figure 21: Diversified options: 64
Figure 22: Flow diagram for supporting system 68
Figure 23: Heat of reaction and K value of WGS 82
viii National University of Singapore

List of tables:
Table 1: Thermodynamic characteristics of reactions 32
Table 2: Molecular weight and heat capacity values 32
Table 3: Parameters in the matlab calculation for WGS 33
Table 4: Simulation results for synthesis gas for feed air 33
Table 5: slag Temperature (at 60oc) 53
Table 6: slag Temperature (at750c): 53
Table 7: slag Temperature (at 950c): 54
Table 8:slag Temperature ( at 1000c): 54
Table 9: slag Temperature ( at 1250c): 54
Table 10: coal sludge temperature (at 4000c) 55
Table 13: coal sludge temperature(at 1000c) 56
Table 15: Performance of turbine 57
List of Equations:
Equation 1: Reaction between coke and water. 6
Equation 2: Water gas shift reaction 7
Equation 3:Newton’s Law of motion: 24
Equation 4: Equations for Force – displacement model: 24
Equation 5: equations for Fluid drag force model 24
Equation 6:Equations for Computational Fluid dynamics 25
Equation 7:List of equations involved in coal Gasification process 31
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Equation 8: Equilibrium constant for WGS 36
Equation 9: Side reactions invoved in WGS 36
Equation 10: Catalytic Reforming of methane 37
Equation 11: Elementary reactions of water gas shift reaction 37
Equation 12: Overall reaction of elementary species 38
Equation 13: Reverse WGS 38
Equation 14: Final rate of equation 40
Equation 15:Conversion calculation without the presence of steam 42
Equation 16: Conversion with the presence of steam 42
Equation 17: Reactions involved in reduction layer zone 46
Equation 18: Jones and Lindstedt’s Reduction mechanism 47
Nomenclature
𝐴𝑟 Archimedes Number.
ASU Air separation unit.
CAD Computer aided design
CCP Clean coal power (gasifier)
CFB Circulating fluidized bed.
DBPG Dual Bed Pyrolysis Gasifier
DFBG Dual Fluidized Bed Gasifier.
𝑑𝑝 particle diameter
DEM Discrete element method
ECT Electro capacitance tomography
EDB Economic Development Board
EOS Equation of state.
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MDEA Methyl Diethanol Amine
DEA Diethanol Amine
HRSG Heat Recovery Steam Generator
IGCC Integrated Gasification Combined Cycle.
𝑔 Acceleration due to gravity
LPG Liquefied petroleum gas
LTS Low temperature shift
HTS High temperature shift
RWGS Reverse water gas shift reaction
MARI Most abundant reaction intermediate.
NCCC National Carbon Capture Center
ppmw Parts per million weight
k Reaction rate constant
Mpa Mega Pascal.
WGS Water gas shift reaction
Kw Kilo watt.
BTU British thermal unit.
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Chapter 1: Executive summary
The domestic and industrial operations are regularly hampered by the increasing
demand of the natural gas in this recent period of energy crisis. The natural gas is
the major power source of this country. Unless other power source is developed,
natural gas is our only hope for the future generation. Almost all the current
processing plants are now operating beyond their capacities. Coal and natural gas
are very different, but in fact the two fuels are more intertwined than one might
think. The shale gas phenomenon has changed the natural gas world
fundamentally; the result has been that coal and natural gas now compete for the
same market.
Carbonaceous fuels are complex form of organic polymers which mainly consists
of aromatic chains hydrocarbons and other atoms such as O2, N2, sulphur,
potassium, sodium. Slow deterioration of biomass and organic matter results in
the formation of Coal. The degree of deterioration is that which determines the
rank of coal. For instance, the lower degree of deterioration is found in lignite and
the maximum degree of deterioration is found in anthracites. Intermediate stages
are the subbituminous and bituminous coals. Therefore, the coal physical and
chemical properties are functions of its age.
Coal gas is physically clean. Gasification of coal has the potential to lower the
quantity of sulfur pollutants, since methods are well developed to remove
impurities like sulfur from gases. If the water gas shift reaction could be employed,
and the resultant CO2 trapped at the site and converted into a solid waste product,
and then coal gasification could produce only environmentally clean H2 gas and
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the possibilities of green house emission gases can be eliminated. Gaseous fuels
have been produced for more than hundred years and they are primarily used for
residential, commercial and industrial purposes. Coal gasification is again
receiving attention due to the concern about global warming and other
environmental problems. (1)
Moreover, many coal deposits are considered unfeasible to mine using
conventional methods. They are either too deep or too shallow, or during some
occasions the coal might be too impure to make normal mining practical.
However, if the coal could be converted into gas underground, then there are
enormous quantities of fuel available. Research is currently being done to make
this a practical process. Coal is rich in volatiles, which includes ignite, sub-
bituminite and also contains high value hydrocarbons which contain aromatic
rings. They can be completely converted to CO2, H2O, H2, CO and hydrocarbons
ranging from C1 to C3.This can be achieved using combustion and Gasification.
(2).
There are various methods by which the synthesis gas can be converted to desired
intermediate products, carbide route and acetylene route are few of them and
when compared to those the route via coal gasification and synthesis gas has
fewer process stages. The process which is adapted in this report, coal gasification
route is also technologically safer and is the most advanced in the engineering
point of view.
Coal gasification involves the conversion of coal into CO and H2 (also known as
synthesis gas) in the presence of oxygen. Firstly, the coal is prepared in the pre-
processing stage, which includes crushing, sizing, and drying. It is then sent to a

Figure 1: Different coal types and properties
Average analysis - moisture and ash free

Heati
Volati ng C/H (C+H)/
Class Group -les H C O value ratio O ratio
Wt% kJ/kg
Meta
I. Anthracite anthracite 1.8 2 94.4 2 34425 46 50.8
Anthracite 5.2 2.9 91 2.3 35000 33.6 42.4
semi
anthracite 9.9 3.9 91 2.8 35725 23.4 31.3
Low volatile
Bituminous
II. Bituminous coal 19.1 4.7 89.9 2.6 36260 19.2 37.5
Medium-
volatile
Bituminous
coal 26.9 5.2 88.4 4.2 35925 16.9 25.1
High volatile A
Bituminous
coal 38.8 5.5 83 7.3 34655 15 13.8
High volatile B
Bituminous
coal 43.6 5.6 80.7 10.8 33330 14.4 8.1
High volatile C
Bituminous
coal 44.6 4.4 77.7 13.5 31910 14.2 6.2
Subbituminous
III.Subbituminous A coal 44.7 5.3 76 16.4 30680 14.3 5
Subbituminous
C coal 42.7 5.2 76.1 16.6 30400 14.7 5
Subbituminous
B coal 44.2 5.1 73.9 19.2 29050 14.6 4.2
IV. Lignite Lignite A 46.7 4.9 71.2 21.9 28305 14.5 3.6
gasifier,where it is converted to synthesis gas. The gasification process is followed
by the removal of acid gases like hydrogen sulphide and carbon dioxide from the
synthesis gas. The product gas is then sent through a water-gas shift reactor in
order to change the syngas ratio (H2: CO) to the optimal ratio (2:1) for methanol
synthesis. The resulting gas goes into a methanol synthesis reactor to produce
methanol and small quantities of ethanol. Finally, the methanol is refined to

produce methanol grade purity which consists of 99.85% w/w methanol (dry
basis), less than 0.1% w/w water, and less than 50 ppmw ethanol.
Also this route leads primarily for complicated reactions to occur and intermediate
products by relatively expensive refining process. The apparent advantage of coal
gasification is the direct conversion of solid coal into liquid oils which are easy to
handle and is therefore offset by the expenditure on special coal refineries which
are partly similar to the conventional refineries.
The main disadvantages in handling coal are minimum compared to that of the
advantages it has at this present condition to avoid the continuous decay in oil and
natural gas resources. It often contains large quantities of impurities such as sulfur
that cannot be readily separated from solid coal. When the coal is burned the
sulfur produces SO2 which is eventually converted into sulfur particulates, or acid
rain. It produces larger quantities of CO2, which is the main cause of green house
effect. Coal is the large producer of CO2 than fuels such as oil or gas.
A comprehensive study of power generation from syngas is covered in this report.
Description of the overall process, major individual unit’s design and key safety
aspects are the focal points of the project. After synthesizing the process flow of
the power plant, several process technologies were evaluated and their selections
were justified based on past case studies, design constraints and economic
evaluations. Moreover, thermodynamic and mass transfer packages were validated
with Hysys simulations and experimental data from literature.
The Aspen plus Hysys model is used to simulate the gasification process which
consists mainly of the modules for coal gasifier, water gas shift reactor where the
reactions like coal pyrolysis and char gasification is carried out.

A safety and environmental assessment was presented to minimize environmental
impacts and possibilities of any disastrous consequences. In addition, hazardous
materials were identified and Material Safety and Data Sheets of different
components were studied to mitigate unforeseen consequences. Safety
considerations were made with regards to the plant layout to facilitate security and
safety measures. This is complemented with a study of basic principles of
electrostatics and electrostatic measurement using ECT to highlight the risks of
static charges.

Chapter 2: Terminology
2.1: Gasification
This is one of the methods in effectively utilizing solid fuels. (4; 5). The primary
product of gasification process, which is syngas that can be used in variety of
applications such as generation of power and also as a feed stock in the production
of hydrogen, methanol etc. There are various proposals on the type of circulation
system used in the fluidization process. The recent development is the triple
fluidized bed gasifier. The main features of this proposed system are the adoption
of triple bed structures and a circulation path for absorbing the tar material that is
separate from the circulation path.
2.2: Water gas shift reaction:
The reaction of coke and water was considered of great importance in early times
as it was used in the generation of a combustible gas. Coal gas was the by-product
produced, which could be burned. An even better method of generating a
flammable gas, the water gas reaction, was first discovered in 1780.This reaction
between superheated steam and carbon takes place at very high temperatures.
C (s) + 𝐻2 O ⟺ CO (g) + 𝐻2 (g)
Equation 1: Reaction between coke and water.
H2 and CO are the gaseous products which are known as "water gas" or "synthesis
gas". This mixture is combustible, and it was supplied throughout the major cities

via pipelines to houses One of the major problems with synthesis gas is that it
contains carbon monoxide. (6)
Some of the CO can be removed using the water gas shift reaction, which is
mentioned below.
𝐻2 O(g) + CO (g) ⟺ 𝐻2 (g) + CO2 (g)
Equation 2: Water gas shift reaction
While water gas is no longer used for household purposes, these reactions are still
important in the generation of hydrogen. As well, the in-situ gasification of coal
by injecting steam into underground coal deposits has been proposed as a method
of recovering coal without mining. As natural gas reserves become depleted, the
water gas reaction may once again become an important method of generating a
combustible fuel.
Waste materials disposal is considered one of the major problems with old
gasification plants. Large quantities of extremely hazardous by products are
produced when coal is heated to high temperature to produce coke. At earlier
stage, while some of these wastes were recovered and used to make useful
products, some of them such as the "coal tar" were simply dumped as waste. Coal
tars contain benzene, and other very carcinogenic compounds. These old waste
dumps cause a major environmental problem. The modern plants can be designed
with downstream processing units that can treat hazardous substances before
emitting such toxic gases into atmosphere.

The material transport of the gasification agent to the coal grain, and the removal
of gasification products from the coal grain, occurs simultaneously on the solid,
coal, through the diffusion.
Figure 2: Reaction profile in a single coal particle
H2
0,
CO
,C
O2
dr of the particle
dp of the particle
N2
0,
H20, N2
H2
H2,
CO,CO2
radius
Assumed that coal particles are spherical in shape. The diffusion process which
takes place in a single particle consists of the following basic steps.
• Retarding boundary layer.
• Diffusion through the pore.
• Chemical reaction of the actual coal gasification process. (7)
2.3 Fluidization:
When a fluid is passed downwards through a bed of solids, no relative
movement between the particles takes place, unless the initial orientation of the
particles is unstable, and where the flow is streamline, the pressure drop across the
bed is directly proportional to the rate of flow, although at higher rates the
pressure drop rises more rapidly.

A point is reached when the upward drag force exerted by the fluid on the
moving particles is equal to the apparent weight of particles in the bed. When this
point is reached the particles are lifted by the fluid, the separation of the particles
increases and the bed reaches a fluidized state.
The force balance across the fluidized bed states that the fluid pressure loss across
the bed of particles is equal to the apparent weight of the particles per unit area of
the bed.
2.4 Electrostatics Phenomenon:
Transfer of electrons between atoms or even molecules may occur when two
particles approach each other in close contact, giving one particle a positive and
the other a negative excess charge. Such static electrification of particles
involving contact and friction between particles is known as triboelectrification.
This transfer of electrons forms an electrical double layer of opposing charges
near the surface of the particles. When the particles are pulled apart instantly, the
initial electrical equilibrium cannot be restored and one of the surfaces will
acquire additional charges while the other will lose some. This unequal
distribution of charges results in the generation of electrical charges in the
particles.
In fluidization processes & granular flow systems, such electron transfer are
inevitable due to the continuous and random motion of particles which results in
numerous collisions, friction and contact between particles and particles,
between particles and fluid, or between particles and wall to occur constantly.

Electrostatic charge generation is a complex phenomenon that affects the flow
behavior of the gas-solid fluidized systems and it is necessary to get a better
understanding of its mechanism to better cope with the challenges and problems
posed from this phenomenon. This study also helps us to eliminate the risk of fire
hazard, dust explosion or damage to electronic sensors which are caused by the
accumulation of static charges.
2.5: Feeding coal into the reactor:
Due to the nature of coal, special techniques must be employed for feeding coal
into the reactor, to contact it with the reactants and produce product gas. The
extensively used coal variety in gasification process are largely influenced by the
mechanics of
• Feeding of coal into the reactors.
• Contact of solid coal with the reactant gases.
• Removal of slag, solid or liquid ash.
• Collection of coal dust.
• Handling of fine partially reacted dust.
There are few solid feeding devices developed over few years for low pressure
gasification process. Most of the devices are developed for low pressure process
and special attention must be paid while dealing with high pressure process. They
are
1) Lock hopper system.
2) Slurry feed system.

3) Star feeder system.
The other major problem is to accomplish contact system for the solid coal with
the reactant gases. There are three types of contacting systems and they are
descending bed, fluidized bed and entrained contactor.
2.6: Integrated gasification combined cycle:
An integrated gasification combined cycle is the recent technology that uses a
gasifier to convert coal and other carbon based fuels like ignite, sub-bituminite
and bituminite into syngas. It further removes impurities from the syngas before it
is combusted. Some of these pollutants, such as sulfur, can be turned into re-
usable byproducts. This results in lower emissions of SO2, particulates and
mercury. With additional process equipment, the carbon in the syngas can be
shifted to hydrogen via the classical water-gas shift reaction, resulting in nearly
carbon free fuel. The resulting CO2 from the water gas shift reaction can be
compressed and permanently sequestered. Excess heat from the primary
combustion and syngas fired generation is then passed to a steam cycle, similar to
a combined cycle gas turbine. This result in improved efficiency compared to
conventional pulverized coal. (8)
The gasification process can produce syngas from a wide variety of carbon-
containing feedstock’s such as high-sulfur coal, heavy petroleum residues and
biomass .The plant is called integrated because the syngas produced in the
gasification section is used as fuel for the gas turbine in the combined cycle and
steam produced by the syngas coolers in the gasification section is used by the

steam turbine in the combined cycle. In this example the syngas produced is used
as fuel in a gas turbine which produces electrical power. In a normal combined
cycle, so-called "waste heat" from the gas turbine exhaust is used in a HRSG to
make steam for the steam turbine cycle. An IGCC plant improves the overall
process efficiency by adding the higher-temperature steam produced by the
gasification process to the steam turbine cycle. This steam is then used in steam
turbines to produce additional electrical power. This technology is quite
complicated as it involves heat integration between the equipment.
2.7: Gasifier Technology:
Three gasification technologies are available namely moving-bed, fluidized-bed,
and entrained-flow gasifiers. In the moving bed gasifier the coal slowly moves in
downward direction and is gasified by counter current blast. It has the lowest O2
demand. However, it operates at the lowest temperature, which inhibits the
reaction rate and generally requires high maintenance costs. The fluid bed gasifier
facilitates good mixing and does not require a membrane wall, thereby decreasing
the overall cost. However, the conversion rate of carbon is lower as compared to
the other two technologies due to some carbon lost with the ash. Also the
temperature is limited by the softening point of ash, which results in a low purity
syngas due to the presence of pyrolysis products. Also, the fluid bed gasifier is
appropriate for low rank coals like lignite, as opposed to sub-bituminous.
In the entrained flow gasifier, the fine coal particles react with concurrently
flowing steam and oxygen. Since the gasifier operates at a high temperature, a
good conversion of about 99% is obtained and the destruction of tar and oil yields
a very pure syngas. However, the entrained flow gasifier has a high O2 demand

and the high ash content in the Sub-Bituminous would drive the O2 consumption
to higher levels.
A dry or a wet coal feed can be chosen for the entrained gasifier. A dry coal feed
uses 20-25% less O2 and has an extra degree of freedom that makes it possible to
optimize the gas production. A wet coal feed requires more O2 consumption and
faces a loss in efficiency from the evaporation of water. However, the wet coal
feed gasifiers are more elegant as compared to the complex and expensive one
which is used for dry coal feed.
In dry-coal feed gasifiers, there are single stage and two stage gasifiers. In single-
stage entrained-flow gasifier, high gas purity with only traces of hydrocarbons is
obtained. It ensures low CO2 and high carbon conversion, in which almost all of
the carbon is converted into CO. In a two-stage gasifier, there is an increase in the
efficiency from 50% (single stage gasifier) to 50.9% (two stage gasifier). The
consumption of oxygen is also decreased by 20%. The two-stage gasifier uses a
refractory wall, which is cheaper than the membrane wall. However, the lower
temperature of the second stage requires a longer residence time and a certain
amount of tar leaves the syngas. (6)
Out of the types of gasifiers mentioned above, the Noell gasifier and the
CCP gasifier can be considered. The Noell gasifier is a single stage gasifier. One
of the advantages of using a Noell gasifier is that the carbon particles from ash can
be made to stay longer in the reactor by swirling in the top burner resulting in high
carbon conversion. Another advantage is the use of simple rotational-symmetrical
construction without penetration through the cylinder wall, which reduces
equipment cost. However, the disadvantage of using the Noell gasifier is the fact

that in conditions when a high ash coal is used, the gas yield is lower. The CCP
gasifier is relatively new and is advantageous because it uses air as the oxidant,
which is readily available. The carbon conversion rate is 99.8%, with a variety of
coals. Other advantages include lower NOx and SOx emissions, a reduction in
solid waste generated, and the need for less cooling water. In addition to this, air-
blown IGCC is better suited economically than the more expensive oxygen-blown
IGCC. Reductions of 15% to 20% in CO2 emissions would also beneficial and can
cause much less of an environmental concern because of CCP system's feasibility
in coupling with CO2 capture technology.
Lump coal is normally chosen for fixed bed process, where the reactants are fed in
the counter current direction. This results in good heat utilization and it is also
Figure 3: Different form of Gasifiers
COAL COAL GAS OUTLET COAL

STEAM INLET
GAS OUTLET
GAS OUTLET
AIR INLET
STEAM INLET
ASH
ASH
SLAG
favorable from kinetic point of view. If the coal contains more caked particles,
additional equipments such as rotary grates and arms are used so as to avoid upset
in process flow.
In fluidized bed process, finely ground coal particles are used, in order to
resemble the characterization of liquid .This behavior of fluidized bed, permits

constant temperature distribution and also good heat conversion .The main
disadvantage of fluidized bed is back mixing of the reactants and the products.
The third method which is the entrained bed process are independent of degree of
carbonization of the feed material and caking properties. This bed uses finely
grounded coal and also can process dusts formed during the mining of coal. This
process doesn’t produce by products such as oils, tar or heavy petroleum products.
The entrained bed process attains high efficiency as they can be operated at high
temperature.
Figure 4: Process flow for Coal Gasification process
GAS OUTLET
COAL
AIR INLET
ASH (or) SLAG
2.8: Circulating Fluidized Bed:
A Circulating Fluidized Bed is a relatively new and evolving technology that
has become a very efficient method of generating low-cost electricity while

generating electricity with very low emissions and environmental impacts. In a
Circulating Fluidized Bed combustion process, crushed coal is mixed with
limestone and fired in a process resembling a boiling fluid. The limestone
removes the sulphur and converts it into an environmentally-benign powder that is
removed with the ash. Fluidized bed boilers are capable of burning a wide range
of fuels cleanly, including biomass fuels such as wood waste.
2.9: Literature review of gasification process:
Lurgi process is called first generation process ,which is often mentioned as
prototype .In this process the coal move downwards at a high pressure of 20 -30
bar and at a high temperature of 650oC . At this high temperature and pressure as
the gasification agents like steam and oxygen moves in counter current direction
and the product gases are formed.
The second generation process also operates at high temperature and pressure and
in addition to that it has an added advantage of using coal fines. The first and
second generation process can be summarized as below. (9)
1) High gasification temperature
• High carbon conversion is guaranteed.
• Small amount of by products are produced and therefore reduces the cost for
gas purification.
• Permits the gasification above the ash melting point and therefore ash removal
in the form of liquid is avoided.
2) High gasification pressure :

• Synthesis gas compression cost is reduced and if the downstream chemical
processes are to be carried out at higher pressure.
3) Use of coal fines:
• High carbon conversions through the high specific surface of the coal.
• Makes the process independent of the quality characteristics of the feed coal.
• Its inline with the trend of modern coal mining towards the production of
more dust coal.
4) High relative movement between coal and gasification agents:
• Reduce the importance of diffusion phenomena which determines the rate of
reaction at an already high chemical reaction velocity.
The major advantages of first and second generation processes are
• High carbon conversion (greater than 99%).
• Optimal process economics through pressure gasification.
• High process flexibility.
• Reliable operation through a wet feed system, which is safe to avoid static
charge.
• Proven components for coal preparation and heat recovery.
• System responds to load changes.
• High thermal efficiency.
• Low environmental impact.
• Low investment and operability cost.
The world wide attempt is for the further development in third generation process.
The attempt is to achieve steam gasification of coal in fluidized bed with the aid

of process heat from a high temperature nuclear reactor. The second generation
suffers from one disadvantage , namely as auto thermal gasification process in
which they burn part of the feed coal to carbondioxide.This results in the loss of
yield and can be avoided by the allothermal gasification process in which the
external heat is used to cover the requirements of endothermic gasification stages.
There are still considerable technical problems standing in the way of desired
advantages. Low permitted reaction temperatures which limits the carbon
conversion and makes auxiliary equipment and post processing plant necessary.
2.10: Health & Safety
The operating conditions of the coal to syngas process are quite hazardous and as
a result many precautions should be taken to reduce environmental impact and
prevent injury(38). These conditions include high pressures, high temperatures,
and toxic gases like hydrogen sulphide.
The gasification and acid gas removal processes are performed with high
temperatures and pressures, while the water gas shift reactors are operated at high
temperatures. To reduce the risk of explosions, fires and chemical leaks a series
of mitigating events such as relief valves and sprinklers need to be used when
designing and building these processes. The addition of hazardous chemicals
increases the chances of an accident occurring and it is because of these
compounds that the gasifier needs to be well contained and relief valves used to
lower the risk. The process of minimizing risk within the plant should also aid in
reducing the chance of contaminating the environment with the various
greenhouse gases like CO2, CO, and CH4 produced during the gasification process

The H2S flowing through the acid gas removal process and the sulfur recovery
units is corrosive and can make steel brittle leading to sulfide stress cracking. This
stress cracking compounds on combination with the high temperatures could lead
to accidental emissions of hazardous vapors. The release of SO2 to atmosphere
also poses an environmental hazard as its discharge into the atmosphere can
contribute to acid rain. In addition to that, H2S also acts as a health concern as it
is highly toxic(37). Greenhouse gases like CO2, CO, and CH4 are also present
throughout the process. Steps should be taken to ensure that the emissions of
these gases are minimized, and whenever possible prevented.
In addition to the conditions above the personnel should wear proper PPE such as
safety shoes, goggles, gloves, hard hat, long sleeves, and pants to minimize the
risk of injury. Also series of mitigating events such as trip systems, emergency
shutdown systems, relief valves, fire fighting equipments and accessories for
emergency response also need to be used when designing and building the process.
2.10.1 Electrostatic measurement
The static discharge is another safety concern which is associated with the
handling of the coal particles. The equipment which is called Electro capacitance
tomography is used to analyze the static charges created in the particle.
Air flow rate is the key factor in determining the electrostatic behavior of
granular flow. When the air flow rate is reduced, it can be observed that the
induced current and particle charge density value increases. These in turn lead to
particle clustering and formation of half ring structures in vertical pipe. The
electrostatics effect increases with time, the charge accumulated at the pipe wall
increases with time. Particle charge density also increases with time and always

the pipe wall material has an obvious effect on the electrostatics of the granular
flow.
Electrostatic effects depend on the composition of the particle. There are many
commercial available anti static agent which reduces the electrostatic effects
within the system.
2.10.2 Basic principles of ECT:
The basic principle of ECT is to measure the capacitance between electrode pairs.
In ECT, the changes in inter-electrode capacitance due to the change in
concentration and/or distribution of dielectric materials in the region of interest
are measured, and a cross-sectional image representing the permittivity
distribution inside a pipe or vessel is reconstructed(36).
ECT sensors are circular with electrodes in a single plane or twin planes, some
non-conventional ECT sensors, such as square, conical and 3D sensors, will also
be discussed.
The ECT system has four main parts:
1) Measurement Electrodes.
2) Insulating frame.
3) Outer, axial and radial screens.
4) Coaxial cables.
2.10.3 Design of ECT sensors:
When an ECT sensor is designed, the number of electrodes needs to be decided
first. With a small number of electrodes, three benefits are expected.

(1) A smaller number of data acquisition channels are required, which can
simplify the hardware significantly if all channels are operated in parallel,
(2) A faster data acquisition rate is expected because the number of capacitance
measurements is reduced,
(3) The length of electrodes may be reduced due to the increased cover angle of
the electrodes, resulting in increased inter-electrode capacitance. Note that the
capacitance is proportional to the size of electrodes for a given sensor diameter.
The ECT calibration can be done as per the procedural steps stated below.
(1) To start the Air compressor and to ensure that the air drier is commissioned
before starting fluidization.
(2) The moisture should be removed as it may result in erratic readings in ECT
experiment as well as while measuring the static charges.
(3) Calibration should be done and the acceptable error limit is 0 to 2%.
In this simulation, the electrostatic charges can be created by the emissions of ash
and other solid particles from power plants and other industrial activities were the
first that called for action. There are few reasons as given below.
1) The size of a few micron particles (or droplets) can be seen by the naked eye,
the problems could not have remained unnoticed.
2) The emissions produce a hazard much closer to the source than gaseous
pollutants do: material is deposited within a shorter range. To tackle this
problem, high stacks have be erected worldwide.

3) Another reason is that the amount of dust that may be emitted from, for
example, a coal-fired power plant, per unit output power is much higher than
for other pollutants.
In this coal gasification research, a simple cold model is used to analyze the
particle movement which is created by air circulation. This model is similar to that
of the gasifier whereas polyethylene beads are used as part of safety concern. The
lab environment is a enclosed space which is not suitable for handling coal. The
dust emitted from coal particles can result in health hazards and even can lead to
catastrophic events, when static charges are accumulated on handling of the coal
particles. By appropriate simulation the empirical model of coal particle is entered
in the simulation package.
Figure 5: Snapshot of ECT at 93% of charge.

Figure 6: Snapshot of ECT at 0% charge.
Figure 7: Snapshot of Static charcteristics:

Chapter 3: simulation and particle analysis
3.1: Mathematical conventions used in EDEM:
Equation 3: Newton’s Law of motion:

𝑛
dvi
mi = ��fc,ij + fd,ij � + mi g + ff , i
dt
𝑖=1
dωi
Ii = Tij
dt
Equation 4: Equations for Force – displacement model:
fdn,ij = −𝜂𝑛,𝑖 (𝑉𝑟 . 𝑛𝑖 ). 𝑛𝑖
fcn,ij = −𝑘𝑛,𝑖 𝛿𝑛,𝑖𝑗
fct,ij = −𝑘𝑡,𝑖 𝛿𝑡,𝑖𝑗
fdt,ij = −𝜂𝑡,𝑖 [(𝑉𝑟 . 𝑡𝑖 ). 𝑡𝑖 + �ωi ∗ 𝑅𝑖 − ωj ∗ 𝑅𝑗 �]
Equation 5: equations for Fluid drag force model

−(𝜒+1)
ff,i = ff0,i 𝜀𝑖
f0,i = 0.5𝐶𝑑𝑜,𝑖 𝜌𝑓 𝜋𝑅𝑖 2 𝜀𝑖 2 ⌊𝑢𝑖 − 𝑉𝑖 ⌋(𝑢𝑖 − 𝑉𝑖 )
2
�1.5 − 𝑙𝑜𝑔10 𝑅𝑒𝑝,𝑖 �
𝜒 = 3.7 − 0.65 exp[ ]
2
2
4.8
Cd0,i = �0.63 + 0.5 �
Rep,i
2𝜌𝑓 𝑅𝑖 𝜀𝑖 ⌊𝑢𝑖 − 𝑉𝑖 ⌋
𝑅𝑒𝑝,𝑖 =
𝜇𝑓

Equation 6:Equations for Computational Fluid dynamics
δε
+ ∇. (εu) = 0
δt
δ(𝜌𝑓 εu)
+ ∇. �𝜌𝑓 εuu� = −∇P + ∇. �𝜇𝑓 ε∇u� + 𝜌𝑓 εg − F
δt
3.2: Introduction to EDEM:
EDEM is the world's first multi-purpose Discrete Element Modeling software
tool designed for the simulation and analysis of industrial particle handling and
manufacturing operations. With the help of this tool we can quickly and easily
create a parameterized model of the granular solids system. Similarly CAD
models of real particles can be imported to obtain an accurate representation of
their shape and their physical, chemical and mechanical properties can be added to
form the model. These can be stored in a library allowing you to build a collection
specific to your processes.
EDEM manages information about each individual particle such as mass, velocity
etc., and the forces acting on it. It can also take into account the particle’s shape,
rather than assuming that all particles are spherical. For post-processing, EDEM
provides data analysis tools, 3D visualizations of the particle flow, and video
creation.
EDEM can also be coupled with leading CAD tools to simulate particle
interactions with fluids, structures and electromagnetic fields. With EDEM’s
powerful post-processing tools we can visualize and graph any combination of
variables. Having identified important system behavior we can easily modify
models to refine simulation. This particle analysis tool will be helpful in analyzing

the movement of coal particles in the coal gasifier and to optimize and reducing
the downtime.
3.3: Benefits of EDEM:
1) To trouble-shoot operational problems caused by particle-scale phenomena
2) To reduce the requirement for physical prototypes and experiment
3) To obtain information on bulk and particle-scale behavior that cannot be easily
measured.
4) To determine effects of particle flow on fluid behavior and on machinery
3.4: Applications of EDEM:
a. Mixing and segregation
b. Shrinkage, breakage and agglomeration
c. Particle damage and attrition
d. Conditioning of solid-fluid flows
e. Mechanical response of machine components to particle collisions
f. Heat and mass transfer
g. Chemical reaction kinetics
h. Sedimentation and removal of solids from solid-fluid systems
i. Handling of hazardous materials
j. Dry and wet solids compaction
k. Paste and plastic mechanics
l. Colloid and glassy behaviour.
Though this tool is useful for the analysis of fluidizing particles, research is still
ongoing to apply this tool for recent technology like biomass gasification. The
more advanced chemical engineering tool like hysys is our next focal point, where

heat, mass transfer and design consideration of all the equipment in coal
gasification can be analyzed.
Figure 8: Solving CFD problem
Literature Research Compute and

Define the Create the Model Set up solver and
Monitor the
modelling goals Geometry and Mesh Physical models
solution
Input Reaction
Examine and Save
NO Kinetics And Run
the Results
the simulation
Conversion
Integrated design in
achieved and YES Fluent complete!
Optimized

Figure 9: Computational Method
Computing/
Examing/ Revising the
Monitoring
Saving Results model
solution
Appropriate
Discretized Overall
ness and
conservation property
mesh
Equations conservation
resolution
Numerical
Visualization
Reporting
tools
tools
Physical Boundary
Mesh
Models conditions
Adequate
appropriate correct

Create the
Define the Set up solver and
Model Geometry
modelling goals Physical models
and Mesh
Modeling User Defined Simplify to

Options Function 2D problem
Complexity Sufficient Enough

Of Geometry Resolution Memory
Operating
Check Mesh/ Initialization
Material and
Physical / solver Convergence
properties Boundary
models control
conditions
Figure 10:To Define modelling Goals:

Chapter 4: process modelling using Hysys:
Hysys is a program that can be used to design chemical plants. The major
purpose of Hysys is given as below.
* A library of the physical properties in which a large number of chemical
elements and compounds are inbuilt.
* A set of subroutines to estimate and analyze the behavior of many types of plant
equipments (Reactors, distillation columns, heat exchangers, furnaces etc.)
* A graphical user interface to accept specifications for the case, and display the
simulation results. As a user we need to describe the process and their operating
parameters in terms of pieces of equipment interconnected by different process
streams, and the program solves all the mass and energy equilibrium balances,
taking into consideration the specified design parameters for the units. Similarly
cost analysis can also be done.
4.1: Hysys Process Description:
Coal is fed in to the coal gasification Reactor, whereas oxygen is obtained from
an upstream cryogenic separation column. Air is separated as nitrogen and oxygen
in this distillation column. From the gasification section, the overhead stream goes
to a scrubber and the bottom stream which is rich in CO and it is further utilized
in the downstream processing units.
The overhead stream is passed through a scrubber and the slag free gas is cooled
before the water gas shift reaction in the downstream reactor. The hydrogen

enriched stream is passed through two stages of absorption column, where the
impurities like Hydrogen sulphide, carbon dioxide and water are removed.
The overhead from the absorption column is the purified syngas stream and it is
utilized for the generation for the power and the bottoms from the absorption
column is flashed through a chamber where the carbon dioxide rich stream from
the overhead of the flash column is further processed in the downstream.
In this typical process, two reactors are used, conversion reactor and an
equilibrium reactor. Natural gas is formed in the conversion reactor, when it is
combined with the steam. In the second reactor oxygen from air is consumed in an
exothermic reaction while the inert nitrogen passes through the system. If the
oxygen content is increased, the effect is the increase in hydrogen content in
syngas and decrease in nitrogen gas.
The addition of steam in the equilibrium reactor serves for the purpose of
maintaining the reactor temperature and as well as to ensure that the excess
methane is consumed. The water gas shift reaction takes place continuously where
the temperature of the stream is successively lowered.
4.1.1: Hysys setup :
In this stage, fluid package, reaction sets and components are selected. The
reaction component list includes CH4, H2O, CO.CO2, H2, N2, O2 and solid coal.
Steady state simulation is setup with the following key unit operations.
• Reformer: A conversion reactor in which methane is reacted with steam to
produce hydrogen, carbonmonoxide and carbon dioxide.
• Combustor : The conversion reactor which is fed from the reformer and the
reactants are air stream and combustion steam.

• Shift reactors: In this reactor equilibrium reaction occurs.
4.1.2: Simulator setup:

New component list is added and peng Robinson equation of state (EOS)
and equilibrium is the package chosen . Global reaction set is added at the
reactions window and by clicking the simulation basis manager, to view the fluid
package and now the simulation process is running.
4.1.3: Reaction in Gasification process:
C + 0.5 𝑂2 ⟺ CO (Carbon gasi�ication Reaction )
C + C𝑂2 ⟺ 2 CO (Boudouard reaction )
C + 𝐻2 𝑂 ⟺ CO + 𝐻2 (Carbon steam gasi�ication)
CO + 0.5 𝑂2 ⟺ C𝑂2 (CO combustion)
𝐻2 + 0.5 𝑂2 ⟺ 𝐻2 O (𝐻2 Combustion)
CO + 𝐻2 O ⟺ C𝑂2 + 𝐻2 (Water gas shift reaction) ------1
CO + 3 𝐻2 ⟺ CH4 + 𝐻2 O (Methanation reaction)---------2
CH4 + 2. 𝐻2 O ⟺ C𝑂2 + 4 𝐻2 ------------3
CH4 + 2 O ⟺ C𝑂2 + 2 𝐻2 O-----------4
Equation 7:List of equations involved in coal Gasification process

In Hysys simulation each of the reactor must have one reaction set attached to
it.However the reaction may appear in multiple reaction sets. The presented
thermodynamic characteristics are presented in the below table.
Table 1: Thermodynamic characteristics of reactions
Reaction Reaction heat at 25 0c Equilibrium constant at 800 0c
Reaction 1 -4.2 X104 4.063
Reaction 2 2.1 X105 0.0313
Reaction 3 1.6X105 0.0166
Reaction 4 -8X105 1.8X1017
4.1.4: Matlab calculations for WGS:
The Water gas shift reaction used in the matlab calculation is given above as
reaction 1. The matlab file is attached is in the appendix for reference.
Table 2: Molecular weight and heat capacity values
Molecular weight Cp values(J/(g·K)) At Cp
ambient values(kJ/(Kmol)) At
ambient
Mol wt of water – 18 water - 4.1855 water – 74.539
Mol wt of CO – 28 CO – 1.040 CO – 20.0
Mol wt of H2 – 2 H2 – 14.31 H2 – 29.0
Mol wt of C02 – 44 C02 – 0.846 C02 – 37.0
The heat of reaction at 25 °C is –9,838 cal/gmol (–17,708 Btu/lbmol), based on
water in a vapor state on unit conversion: –9,838 cal/gmol = -41.179 KJ/gmol =

- 41179 KJ/kmol. Standard data: Water gas shift reaction is a slightly exothermic
reaction, lower temperatures favour higher Conversion. Parameters used in
reaction are tabulated below:
Table 3: Parameters in the matlab calculation for WGS

Parameters Value
𝐾𝑃 2.379 𝑋 10−12 𝑚2
𝑅 8.314 𝐽 (𝑚𝑜𝑙 )−1 (𝐾)−1
𝜇 1.57 𝑋 10−5 𝐾𝑔 𝑚−1 𝑠 −1
𝑀 𝐾𝑔
0.025
𝑚𝑜𝑙
𝑇 4.63 𝐾
4.1.5 Steady state simulation :
In the reactor coal and air are the feed streams, to simulate the operating
conditions of the reactor, the streams and their compositions must be defined. To
initialize the process and to run the simulation, the following values can be used
as an initial guess values.
Table 4: Simulation results for synthesis gas for feed air
composition Temp Pressure Methane Water(%) CO CO2

(0C) (Bar ) (%) (%) (%)
Air with 21% 400 1 7.5 2.8 12.04 7.04
Oxygen
Air with 30% 400 1 5.57 3.08 12.66 7.81
Oxygen
Air with 50% 400 1 1.58 3.62 13.94 9.41
Oxygen
The parameters in the simulation process are temperature, pressure, flow rate and
volume composition .If the amount of oxygen in the combustion reactor is

increased, the concentration of hydrogen in syngas increases. 50% of oxygen
content ensures the highest content of hydrogen, this has a higher calorific
value .Of all the operating parameters, the pressure remains constant while the
temperature decreases. The natural gas is totally transferred to the process, a small
amount of methane remains, thus it is under acceptable range of reformatting yield.
4.1.5: Water gas shift reaction:
The water gas shift reaction is considered one of the important reactions, when
compared to all the reactions given above. The heat of reaction is -9838 cal/gmol.
The water gas shift reaction was first used industrially at the earliest of the 20th
century. Today the WGS reaction is used primarily to produce hydrogen that can
be used for further production of methanol and ammonia. In our process
simulation water gas shift is considered one of the important reactions.
The water-gas-shift (WGS) reaction is an old industrial process in which water in
the form of steam is mixed with carbon monoxide to obtain hydrogen and carbon
dioxide. It is an exothermic reaction. High temperature shift catalyst and low
temperature shift catalyst are the most common catalysts used in the water gas
shift reaction.
CO + 𝐻2 O ⟺ C𝑂2 + 𝐻2 (Water gas shift reaction)(ΔHo = −41.2 kJ/mol).
From the above equation, it becomes obvious why the water-gas shift reaction
is so important. Not only does it gets rid of carbon monoxide, it increases
hydrogen yield and produces carbon dioxide, which is generally less toxic and
more useful in the synthesis of certain downstream products (such as urea). The

exothermic nature of the reaction also aids in the recovery of heat, which is so
important in the generation of steam, and in offsetting the heavy energy
requirements of the endothermic steam methane reforming reactions.
4.1.6: Reaction Mechanism
WGS reaction largely occurs via four specific mechanisms:
1) The redox mechanism,
2) The formate mechanism,
3) The associative mechanism, and more recently,
4) The carbonate mechanism.
Due to the industrial significance of the water gas shift reactions, extensive
research has been done in the area to discover its mechanism. Many ideas have
been proposed over the years, including the formate mechanism, which follows
the Langmuir-Hinshelwood form, and the redox mechanism, among many others.
Most of these mechanisms are derived from a certain type of catalyst at a
particular physical condition, and generally are not accurate for other catalysts and
conditions. Their complexity also makes it non-ideal for a general design question.
A good option would be to adopt the simple Temkin’s mechanism, which was
derived from the HTS reaction. It is a little bit less accurate than the formate
mechanism and the subsequent Langmuir-Hinshelwood kinetics model, but for
general design purposes, it is more than sufficient. The following are the steps of
his proposed mechanism. The equilibrium constant may be written in terms of the
partial pressures of the reactants and products.

𝑃𝐶𝑂2 𝑃𝐻2
k WG =
𝑃𝐶𝑂 𝑃𝐻2𝑂
Equation 8: Equilibrium constant for WGS
From the concentration of H2, H2O, CO, and CO2, we can calculate the water
gas shift equilibrium constant using Equation A. Then we can estimate the
gasification temperature using the graph below.
The graph below represents the effect of temperature and equilibrium constants.
In entrained flow, slagging gasifies, and operating temperatures are relatively high,
producing a high CO/CO2 ratio. In lower temperature gasifies the CO/ CO2 ratio is
lower.
4.1.7: Possible side reactions of WGS:
2CO ⇄ C + CO2.
CO + H2 ⇄ C + H2O
CO2 + 2H2 ⇄ C + 2H2O.
2CO + 2H2 ⇄ CO2 + CH4.
CO + 3H2 ⇄ CH4 + H2O.
CO2 + 4H2 ⇄ CH4 + 2H2O.
C + 2H2 ⇄ CH4.
4CO + 2H2O ⇄ CH4 + 3CO2.
CH4 + 2CO ⇄ 3C + 2H2O.
CH4 + CO2 ⇄ 2C + H2O.

Equation 9: Side reactions invoved in WGS

4.1.8: Analysis between WGS and Inverse WGS:
Here we derive the reaction mechanism for the reverse water gas shift reaction
and the elementary reactions are given below.
The catalytic reforming of methane with carbon dioxide, i.e.,
CH4 + 2CO2 ⟺ 2H2 + 2CO
Equation 10: Catalytic Reforming of methane
The study on the nickel catalyst between a temperature of 673 and 823k , proposes
the following mechanism.

𝑘1
�⎯�
𝐶𝐻4 + ∗ 𝐶𝐻 ∗ +𝐻2 -------1
�� 2
𝑘−1
𝐾2
2[𝑐𝑜2 + ∗ 𝑐𝑜2 ∗ ] ------- 2
⟺
𝐾3
𝐻2 + 2 ∗ 2𝐻 ∗ --------3
⟺
𝐾4
2 �𝑐𝑜2 + 𝐻 ∗ 𝐶𝑂 ∗ +𝑂𝐻 ∗�--------4
⟺
𝐾5
𝐻 ∗ + 𝑂𝐻 ∗ 𝐻 𝑂 + 2 ∗ ---------5
⟺ 2
𝐾6
𝐶𝐻2 ∗ + 𝑂𝐻 ∗ 𝐶𝐻2 𝑂 ∗ +𝐻 ∗ --------6
⟺
𝐾7
𝐶𝐻2 𝑂 ∗ 𝐶𝑂 ∗ +𝐻2 ---------7
→
1
3[𝐶𝑂 ∗ + ∗ 𝐾8 𝐶𝑂 + ∗] ---------8
⟺
Equation 11: Elementary reactions of water gas shift reaction

The overall reaction can be given as
CH4 + 2CO2 ⇒ H2 + 3CO + H2 O
Equation 12: Overall reaction of elementary species
The reverse water gas shift reaction is given as
H2 + CO2 ⟺ CO + H2 O.
Equation 13: Reverse WGS
Which is quasi-equilibrated at these temperatures.
The RWGS reaction is obtained by adding reactions 2, 3, 4, 5 and 8. Assume that
CH2O* is the MARI and derive the rate expression in terms of methane
disappearance.
The overall rate of disappearance of methane is given as
d[CH4 ]
r= = k1 PCH4 [∗] − k −1 [CH2 ∗]PH2 = k 7 [CH2 O ∗]
dt
Equation (6) [CH2 O ∗] = k 6 [CH2 ∗][OH ∗]/[H ∗]
Equation (4) [OH ∗] = k 4 [CO2 ∗][H ∗]/[CO ∗]
Equation (2) [CO2 ∗] = k 2 PCO2 [∗]
Equation (8) [CO ∗] = k 8 PCO [∗] therefore,
r = k 7 k 6 [CH2 ∗][OH*] / [H*] = k 7 k 6 k 4 [CH2 ∗][CO2 ∗]/[CO ∗]
=k 7 k 6 k 4 k 2 PCO2 [CH2 ∗]/k 8 PCO
Steady state assumption on surface CH2 ∗ (and CH2 O ∗) species:
d[CH2 ∗]
= k1 PCH4 [∗] − k −1 [CH2 ∗]PH2 = k 7 [CH2 O ∗]
dt
k1 PCH4 [∗] − k −1 [CH2 ∗]PH2

[CH2 O ∗] =
K7
From step (6) :

[CH2 O ∗][H ∗] [CH2 O ∗][CO ∗]

[CH2 ∗] = =
K 6 [OH ∗] K 6 K 4 [CO2 ∗]
K 8 [CH2 O ∗]PCO [∗] K 8 PCO

=� � [CH2 O ∗]
K 2 K 4 K 6 PCO2 [∗] K 2 K 4 K 6 PCO2
From steady state assumption:
K −1 K 8 PCO PH2
k1 PCH4 [∗] = (K 7 + )[CH2 O ∗]
K 2 K 4 K 6 PCO2
K1
� � P [∗]
K 7 CH4
[CH2 O ∗] =
K −1 K 8 PCO PH2
(1 + )
K 7 K 2 K 4 K 6 PCO2
K1 PCH
� 4�
K7
With [CH2 O ∗] as MARI : L = [∗] + [CH2 O ∗] = [∗] �1 + � K−1 K8 PCO PH
��
�1+K K K K P 2 �
7 2 4 6 CO2
Therefore,
K−1 K8 PCO PH
L�1+ 2�
K7 K2 K4 K6 PCO
[∗] = K1 PCH
2
K−1 K8 PCO PH .
(1+� 4 �+ 2)
K7 K7 K2 K4 K6 PCO
2
The rate of reaction is given as

K1
K7 � � P [∗] Lk1 PCH4
K 7 CH4
r = K 7 [CH2 O ∗] = =
K −1 K 8 PCO PH2 K1 PCH4 K −1 K 8 PCO PH2
(1 + ) (1 + � � + )
K 7 K 2 K 4 K 6 PCO2 K7 K 7 K 2 K 4 K 6 PCO2
On further rearrangement, the final rate of reaction is given as

Lk1 PCH4 PCO2

r =
K1 PCH4 PCO2 K −1 K 8 PCO PH2
(PCO2 + � � + )
K7 K7K2K4K6
Equation 14: Final rate of equation
4.1.9. Simulation for HTS reactor:
Figure 11: Snap shot - Coal gasifier and scrubber
The coal conversion reactions are divided into two classes and they are i)
Devolatilization and ii) gasification. The combustions reactions are exothermic,
whereas the gasification reaction is endothermic. The heat generated in the
exothermic reactions must be balanced with the heat required by the endothermic
reactions. To investigate this constraint, all the inlet component and the outlet
component temperature are maintained at 3700c.The energy constraint equation is
given as below.
𝑛
� 𝑋𝐼 ∆𝐻𝑖 = 0
𝑘=0

This heat constraint reduces the number of equations into two.
C + 0.275 O2 +0.45 𝐻2 O ⟺ CO + 0.45 𝐻2
C + 0.195 O2 +1.61 𝐻2 O ⟺ CO2 + 1.61 𝐻2
These equations are used in the Hysys simulation. It can be concluded that the
steam / oxygen ratio can be varies from 1.64 to 8.26.The synthesis of low H2/CO
ratio is most efficient under stoichiometric and energy constraints. (11)
4.1.10: Efficiency measurement:
Heat rate is the method of expressing the efficiency of conversion of coal to
electricity. This is the amount of heat energy required to generate 1.0 Kw/Hr of
electricity. Improvements in thermal efficiency may be achieved with new
systems developed. IGCC is the recently developed technology, which consists of
gas turbine and steam turbine. The gas turbine is driven by the hot exhaust gases
and it is used to generate steam that drives a steam turbine.(12) The thermal
efficiency of a combined cycle plant exceeds 40% whereas the coal fired boiler is
equipped with flue gas desulphurization is 35 % (13).
Recently developed gas turbine are capable of operating at higher gas inlet
temperature, this significantly increases the efficiency, which is the major
advantage of combined cycle plants. After the completion of basic reactor design
in Hysys the purification of syngas in the downstream is carried out before it is
utilized in gas turbine generator or boiler for power generation.

4.1.11: DBPG Simulation results

Simulation results when air is used alone as a gasification reagent shows that
when the temperature is kept constant and O2/C ratio are varied , the required
solid mass concentration shown with the mass ratio RC can be calculated by
𝐺𝑆 ( 𝑘𝑔. 𝑚−2 . 𝑠 −1 ) ∗ 𝐴(𝑚2 )

𝑅𝐶 =
𝐹𝑓 (𝑘𝑔. 𝑠 −1 )
Equation 15:Conversion calculation without the presence of steam
It is expected that on increasing the air fed into the gasifier raised the temperature
in the gasifier and reduces the mass ratio. On increasing the gasifier temperature
implies a higher temperature on the carbon particles. Higher O2/C ratio can lead to
higher coal gas efficiency. char gasification was promoted with more air fed to the
reactor (14).
The conversion when the simulation is done only with the presence of steam can
be defined as below,
𝐻 𝑒𝑙𝑒𝑚𝑒𝑛𝑡𝑠 𝑖𝑛 𝑔𝑎𝑠𝑖𝑓𝑖𝑐𝑎𝑡𝑖𝑜𝑛 𝑔𝑎𝑠( 𝑚𝑜𝑙 ) − 𝐻 𝑒𝑙𝑒𝑚𝑒𝑛𝑡𝑠 𝑖𝑛 𝑐ℎ𝑎𝑟

𝜒𝐻 =
𝐻 𝑒𝑙𝑒𝑚𝑒𝑛𝑡𝑠 𝑖𝑛 𝑠𝑡𝑒𝑎𝑚 ( 𝑚𝑜𝑙 )
Equation 16: Conversion with the presence of steam
This equation was proven to be true for 90% of the simulation conditions. This
result also indicates that most of the Hydrogen element in the steam could be
converted to gaseous product. This can be related thermodynamically. From the
above analysis it can be seen that DBPG is technically possible to allow co
production of pyrolysis products and the gasification gas .
For both the simulations, the consumed energy inside the gasifier includes
preheating gas reagent and particles and providing the endothermic heat of char
gasification reaction.

Chapter 5: Major Equipment Description:
5.1Air separation column:
The need for air separation is to have medium BTU gas, there are two principal
routes for converting coal to gas, and they differ in the method of supplying the
heat for gasification. In the first case, heat is supplied by combustion with air
directly without any separation of nitrogen.(15).
The ultimate product is low BTU gas. In the second case, heat is supplied by an
alternate means that does not introduce nitrogen in the product gas. In this
process where oxygen is used , heat is supplied through indirect heat transfer
from hot gases or solids that takes part in the gasification reaction, or there is an
alternative where the heat is supplied by the exothermic reaction of hydrogen with
carbon and carbon dioxide to form methane. This route can produce medium –
BTU gas. Moreover the syngas obtained from the process which uses direct air is
not suitable to be used as a feed for methanol synthesis.
Recent trends show that using the method of direct fired with pure O2 using H2O
as a temperature control with the additional benefit of internal hydrogen
production from water. There are several other examples of heat addition,
although they have not reached the commercial stage.
An air separation plant separates atmospheric air into its primary components,
typically nitrogen and oxygen, and sometimes also argon and other rare inert
gases. There are various technologies that are used for the separation process; the
most common is via cryogenic distillation which is normally referred to as cold

box. The cryogenic separation process requires a very tight integration of heat
exchangers and separation columns to obtain a good efficiency and all the energy
for refrigeration is provided by the compression of the air at the inlet of the unit.
To achieve the low distillation temperatures an Air Separation Unit requires a
refrigeration cycle that operates by means of the Joule–Thompson effect. The
cooling of the gases requires a large amount of energy to make this refrigeration
cycle work and is delivered by an air compressor. Modern ASU's use
Turboexpanders for cooling which is combined with the air compressor for
improved efficiency.
In this Hysys simulation, the auxiliaries like turbo expanders, heat exchangers
and molecular sieve beds are eliminated. The distillation column is equipped at
the upstream of the gasifier , to highlight the importance of using pure oxygen in
the process(16). In the DBPG process, nitrogen is used as an fluidized gas in the
pyrolyzer unit, whereas air was used in the start up and in ending test. Nitrogen
was used as a tracer gas for determining the volume of the pyrolysis and
gasification unit. Therefore the need of air separation unit depends on the type of
process handled.
5.2: Selexol Absorption column:
Raw gas from coal gasification produced at a temperature of 250 to 30000F and it
contains all the elements, they are principally carbon, hydrogen, oxygen, sulfur
and nitrogen. Coal containing low sulfur content might be used directly, but the
gas will have to be treated for at least the removal of sulfur compounds.

This process removes acid gases like H 2 S and most of the CO 2 in the syngas
stream. A number of technologies are available for acid gas removal including
chemical solvents, physical solvents, mixtures of physical / chemical solvents and
membranes. The two most applicable technologies for acid gas removal in
Gasification facilities are chemical solvents and physical solvents.
Chemical solvents, such as MDEA and DEA, have high absorption capacity at
relatively low acid gas partial pressures. However, the absorption capacity
plateaus at higher partial pressures. The solubility of acid gases in physical
solvents increases linearly with acid gas partial pressure. Therefore, chemical
solvent technologies are favorable at low acid gas partial pressures and physical
solvents are favored at high acid gas partial pressures. Furthermore, the physical
absorption allows for the solvent to be partially regenerated by pressure reduction,
which reduces the energy requirement compared to chemical solvents.
Acid gas removal from synthesis gas is complicated when H 2 S is present in
substantial quantities. The CO 2 to H 2 S ratio in synthesis gas is extremely high.
When hydrogen is being produced, this ratio is increased further by the water gas
shift reaction(17).
Selective chemical solvents such as MDEA can be used to "slip" a substantial
amount of CO 2 in the H 2 S Absorber and then absorb CO 2 in a second CO 2
Absorber. However, this process is energy intensive due to the high regeneration
requirement for chemical solvents described above. For these reasons, a physical
solvent system is superior to a chemical solvent in this application.
An optimized absorption process configuration was developed in which it
produces an acid gas stream containing more than 45% H2S while taking

advantage of the physical nature of the solvent which allows for 100% flash
regeneration in the CO2 Removal section of the plant(18).
5.3: coal Gasifier:

Basically there are six layers in the water coal gasifier :
1. The primary layer is slag layer which is formed by the burned coal and located
at the bottom of the furnace. It is coved on the inner furnace wall.
The main Function of slag layer is:
a. To Protect the furnace wall from the enormous amount of heat.
b.To preheat the gasification agent.
c. It helps in the distribution of gasification agent.
2. Oxidation layer-Oxygen and carbon in the gasification agent will generate CO 2
The height of oxidation layer is usually much higher than the coals by 3-4 times,
about 200 mm.Gasification temperature is lower than the coal ash melting point.
3.Reducing layer- CO 2 and steam will be reduced to CO and H 2 by Carbon. The
main chemical reaction is:
Equation 17: Reactions involved in reduction layer zone
C O + C ⟺ 2 CO (Boudouard reaction )
C + 𝐻2 𝑂 ⟺ CO + 𝐻2 (Carbon steam gasi�ication)
C + 2. 𝐻2 O ⟺ C𝑂2 + 2𝐻2
4. Dry distillation layer-It will separate hydrocarbons from the volatiles. After
separating, the hydrocarbons will enter to the reducing layer again.
5. Drying layer-Mainly to vapor water in the coal gas.
6. Bare layer-Collecting coal gas and transferring to outside.

Chapter 6: Optimization in Hysys simulation.
6.1 Coal gasification simulation approach
Coal gasification involves devolatilization, solid char and gaseous phase reactions
in an O2 deficient environment. The devolatilization rate in this study was based
on ambient condition. Existing numerical gas-phase models typically adopt either
a two-step or five-step reaction approach assuming the only volatile as CH4.(19).
The two-step approach typically includes a coal volatile reaction with O2 to form
CO2 and H2O and the reversible water-gas shift reaction.
𝐻2 O(g) + CO (g) ⟺ 𝐻2 (g) + CO2 (g)
The recent study on a four-step approach based on Jones and Lindstedt’s reduced
mechanism for hydrocarbon reactions are as given below.
Equation 18: Jones and Lindstedt’s Reduction mechanism
Volatile + 0.14 O2 ⟺ 0.5 CO + 0.42 𝐻2
Volatile + 0.28 𝐻2 ⟺ 0.5 CO + 0.7 𝐻2
𝐻2 + 0.5 O2 ⟺ 𝐻2 O
𝐻2 O(g) + CO (g) ⟺ 𝐻2 (g) + CO2 (g)

Figure 12: Hysys simulation – upstream section

Figure 13: Hysys simulation - Downstream section

Figure 14: Optimization flow chart for HYSYS
Change in Change of
temperature or Identify critical Monitor power Efficiency of
parameters in
pressure parameter generated turbine
Hysys design
Input sizing and Integration of

Input new data into Preliminary sizing
optimized stream gasifier unit and
Hysys and resize and optimization
conditions into establish recycle
and optimize using Hysys
Hysys streams
NO
Gasifier and water Integrated design

gas shift reactor YES into Hysys
conditions complete!
6.2 Combined cycle technologies:
In moving towards a higher efficiency power generation systems that produce
lower carbon dioxide emissions, the use of gasification based combined cycle
technologies becomes increasingly attractive. These systems can be used to
generate fuel gases from a wide range of solid fuels including coal, biomass and
waste products (20).These fuel gases need to be cleaned before use in gas
turbines, but they can also be processed to remove CO2 and so produce fuel gases
that have high hydrogen contents.
However, the correct selection of advanced materials including corrosion resistant
and thermal barrier coatings provides a route to counter the effects caused by
future fuel gas options with higher levels of contaminants(21). To quantify the
major degradation effects on gas turbine materials operating with fuel gases,
including coal- biomass- and waste-derived syngas, in order to improve
component design and life prediction methods.

• To characterize the range of fuel gas atmospheres anticipated in solid fuel
fired gasification systems.
• To expose selected alloy/coating combinations in burner rig testing and
determine deposition rates and the erosion and corrosion resistance of state-of-
the-art gas turbine materials systems over the appropriate operating
temperature ranges.
• To identify candidate alloy and coating systems, that is appropriate for use in
fuel gases.
The work program was divided into two main activities:
• Assessment of future fuels for power generation gas turbines and their effects
on the operating environments around critical components in the gas turbine
hot gas path. This uses thermodynamic and kinetic modelling to follow major,
minor and trace elements from a fuel, through processing stages, into a gas
turbine combustion chamber and through a power turbine(22).
• Carrying out four 1000 hour high velocity burner rig exposures at Cranfield
University. Gaseous, vapor phase and solid contaminants were added adjacent
to the natural gas/air flame to generate four target environments from the fuels
indicated below
• Diesel fuel with maximum allowable contaminants
• IGCC syngas
• High H2 IGCC syngas.
• Pyrolysis derived gases.

6.3 Comparison of process parameters:
The syngas production of goal is considered. The goal is to propose and analyze
the high performance technology for coal gasification(23). The chart shown below
is a plot of temperature profile in cryogenic distillation.
Figure 15: Temperature profile:
-150 Temperature Profile Oxygen separtion

Temperature
0 5 10 15 20 25 30
-160
-170
-180
Tray no (Bottom To Top )
The temperature also plays an important factor in gasification process. At
temperature above 1000 oC, the activation energy is halved. At temperature above
1200 oC, the rate of gasification is only slightly dependent on temperature. There
are mainly three consequences for the control of gasification control.
1. Gasification if carried out in a stationary or slowly moving fixed bed.
2. Reaction in the fluidized bed.
3. Entrained principle.
Figure 16: Gas and solid particles separation
characteristics of gases and porous solids

1500
1000
500
0
1 2 3 4

Figure 17: Flow profile in Oxygen separation Unit
Flow Profile Oxygen separtion

400000
300000
200000
Molar Flow
100000
0
-100000 0 5 10 15 20 25 30
Tray no
Table 5: slag Temperature (at 60oc)
Name Coal SynGas Slag Slag Free

Pressure [kPa] 101.353 101.353 101.353 101.353
Temperature [C] 60 1262.4 -269.435 2001.81
Mass Flow [kg/h] 768089 1.31E+06 252336 1.06E+06
Std Ideal Liquid Vol
Flow [m3/h] 978.225 2208.61 457.969 1750.64
Vapor/ Phase
Fraction 0 1 0 1
Molar Enthalpy
[kJ/Kmol] -1.98E+06 -27918.4 -107746 -18003.2
Table 6: slag Temperature (at750c):

Pressure [kPa] 300 300 300 300
Temperature [C] 75 1271.08 -267.96 1968.37
Mass Flow [kg/h] 768089 1.31E+06 252336 1.06E+06
Std Ideal Liq Vol Flow
[m3/h] 978.225 2208.61 457.969 1750.64
Vapor / Phase Fraction 0 1 0 1
Molar Enthalpy
[kJ/Kmol] -1.95E+06 -27496.4 -94403.5 -19186.1

Table 7: slag Temperature (at 950c):

Pressure [kPa] 450 450 450 450
Temperature [C] 95 1283.13 -267.655 2012.29
Mass Flow [kg/h] 768089 1.31E+06 252336 1.06E+06
[m3/h] 978.225 2208.61 457.969 1750.64
Molar Enthalpy -
[kJ/kgmole] 1.90E+06 -26913.6 -101712 -17623.2
Table 8: slag Temperature ( at 1000c):

Pressure [kPa] 500 500 500 500
Temperature [C] 100 1286.21 -267.46 2015.27
Mass Flow [kg/h] 768089 1.31E+06 252336 1.06E+06
[m3/h] 978.225 2208.61 457.969 1750.64
Molar Enthalpy
[kJ/kgmole] -1.89E+06 -26764.8 -101229 -17515.9
Table 9: slag Temperature ( at 1250c):

Pressure [kPa] 600 600 600 600
-
Temperature [C] 125 1302.07 267.088 2036.39
Mass Flow [kg/h] 768089 1.31E+06 252336 1.06E+06
[m3/h] 978.225 2208.61 457.969 1750.64
Molar Enthalpy -
[kJ/kgmole] 1.83E+06 -26000.6 -100377 -16762.5

Table 10: coal sludge temperature (at 4000c)
Group Water Cooled Bottoms Hydrogen

SynGas Enriched
Temperature 101.1 400.00 501.54 501.54
pressure 101.352 101.35 101.35 101.35
Molar flow 10449.165 51606.51 0.00 62055.67
Mass flow 188242.76 1059594.46 0.00 1247834.69
Std ideal 188.62 1750.63 0.00 2184.81
liquid vol
flow
Molar -239309.84 -73266.67 - -101225.64
enthalpy 101225.6
3
Molar 181.25 180.32 188.64 188.640
entropy
Heat flow -2.5X10^7 - 0 -
3781037564. 6281625628.
38 13

SynGas Enriched
Temperature 101.111 300.000 438.251 438.251
pressure 101.352 101.352 101.352 101.352
Molar flow 10449.16 51606.511 0.00 62055.676
5
Mass flow 188242.7 1059594.46 0.0 1247834.509
65 5
Std ideal 188.622 1750.636 0.00 2204.397
liquid vol
flow
Molar - -76364.149 -103801.54 -103801.546
enthalpy 239309.8
40
Molar 181.252 175.348 185.221 185.221
entropy
Heat flow -2.5 -3.9 X10^9 -0.000 -6.4X10^9
X10^9
Group Water Cooled SynGas Bottoms Hydrogen

Enriched
Temperature 101.111 200.000 373.887 373.887
pressure 101.352 101.352 101.352 101.352
Molar flow 10449.1 51606.511 0.000 62055.682
65
Mass flow 188242. 1059594.465 0.000 1247834.477
765
Std ideal 188.622 1750.636 0.000 2220.868
liquid vol
flow
Molar - -7.9X10^4 -106327.01 -106327.01
enthalpy 2.3X10^
5
Molar 181.252 169.5277 181.542 181.542
entropy
Table 13: coal sludge temperature(at 1000c)

SynGas Enriched
Temperature 101.11 100.000 307.156 307.156
pressure 101.352 101.3529 101.3529 101.352
Molar flow 10449.16 51606.5113 0.000 62055.684
5
Mass flow 188242.7 1059594.465 0.000 1247834.378
Std ideal 188.622 1750.636 0.000 2232.817
liquid vol
flow
Molar - -82384.676 -108808.334 -108808.3399
enthalpy 2.3X10^5

SynGas Enriched
Temperatur 101.11 50 272.57 272.57
e
pressure 101.35 101.35 101.35 101.35
Molar flow 10449.17 51606.51 0 62055.7
Mass flow 188242.77 1059594.47 0 1247834.2
Std ideal 188.62 1750.64 0 2236.87
liquid vol
flow
Molar -239309.8 -83860.25 -110035.40 -110035.41
enthalpy

Figure 18: Plot for WGS reactor
varying inlet water tempearture

400
350
300
Temperature
250
200
150
100
50
0
-109000 -108500 -108000 -107500 -107000 -106500 -106000
Molar enthalpy
6.3.1: Turbine efficiency comparison:
On varying the turbine efficiency, the adiabatic head and polytropic head
changes are captured in the Hysys. This can be used to optimize the turbine
operation and maximize efficiency. It is noted that the power produced remains
the same even on varying the efficiency of the turbine. The Delta pressure across
the turbine is 6054 and the pressure ratio is maintained at 0.1041.
Table 15: Performance of turbine
27267.428 25169.934 23372.081 21813.942 20450.5

Adiabatic Head 6 1 66 88 7145
30451.172 26436.895 24928.320 22221.802 21034.8
Polytropic Head 12 78 33 96 2126
Adiabatic fluid 267.40212 246.83273 229.20182 213.92170 200.551
head 87 42 46 3 5965
Potential fluid 298.62398 259.25738 244.46331 217.92144 206.281
head 71 4 26 4 13
Adiabatic
Efficiency 60 65 70 75 80
Polytropic 55.703436 61.199949 66.730291 72.240296 77.7832
Efficiency 59 71 79 38 9198

Power produced 50000 50000 50000 50000 50000

Fluid power 50000 50000 50000 50000 50000
Polytropic head 0.9421025 0.9459347 0.9494876 0.9527405 0.95588
factor 26 37 81 62 3916
Polytropic 1.1411527 1.2008464 1.1867222 1.2489052 1.24156
exponent 69 91 43 34 0915
Isotropic 1.2464385 1.2560567 1.2656094 1.2750333 1.28447
exponent 94 59 98 62 4585
Figure 19: Turbine efficiency :
100
80
60 Adiabatic
40 head
20
Poytropic
0 Head
0 10000 20000 30000 40000
350
300
250
200
Adiabatic fluid
150 head
100
50 Potential fluid
head
0
0 20 40 60 80 100
Polytropic head factor

0.96
0.955
0.95
Polytropic head…
0.945
0.94
0 2 4 6

Polytropic exponent
1.26
1.24
1.22
1.2
1.18 Polytropic exponent
1.16
1.14
1.12
0 1 2 3 4 5 6
Isotropic Exponent
1.29
1.28
1.27
1.26 Isotropic Exponent
1.25
1.24
0 1 2 3 4 5 6
6.4: catalysis in the reaction:
1) Water gas shift reaction.
2) Formation of chemicals in high yield directly from the syngas.
3) Chemicals derived from methanol plus either syngas, CO or another

compound.
4) Conversion of methanol to chemicals using shape selective catalysis.
5) Chemicals derived from the direct reaction of syngas with a third component.

6.4.1: Modifications in the gasification process:

The dual bed pyrolysis gasifier process can be compared with dual fluidized
bed gasification process. There are few advantages of the newly proposed DBFG
process.
1) Allows co- production of pyrolysis liquid and gasification process.
2) Tarry matters present in the gaseous form, which helps in recovery of tar and
also reduces the load of gas cleaning.
3) DBPG eliminates the requirement of desulphurization and denitration.
4) Oxygen consumption for DBPG is lower compared to that of DFBG.
5) Isolation of coal pyrolysis and char gasification creates the possibility of
gasification without the need of pyrolysis gas around the char particle.
This proposed technology can be simulated with Aspen Hysys model to clarify
heat and mass transfer features and characteristics of the technology.
Chapter 7: Process Development:
7.1: Benefits of Coal Gasification
Coal gasification offers certain environmental benefits compared to that
traditional coal-fired power unit’s. Plants using coal gasification technology
produce lower carbon emissions and solid wastes. Rather, the waste products can
be valuable, for instance pure sulfur can be extracted from sulfur dioxide
scrubbers. Similarly, the wastes such as ash can be used as construction materials
for roads and buildings or they can be even used to power the coal gasification
boilers in the own unit.

Gasification of coal produces a variety of useful gases such as methane gas
produced during the process can be used as a substitute for natural gas, where it
can also be used in the boiler firing or in the co generation units. Another example
is the chemical synthesis gas which consists of CO and H2 and it is the raw
material for producing industrial chemicals such as ammonia and methyl alcohol.
In this report the CO2 rich stream and CO rich stream are the by-products which
can be used to manufacture industrial chemicals(24).
7.2: Limitations of Coal Gasification
Despite its environmental benefits, coal gasification is considered a technology
which is more costly than others; estimates indicate that replacing coal with
natural gas in a coal-fired power plant costs three times less expenditure compared
to coal gasification. Moreover, the gasification process requires water in bulk
quantities; coal reserves may not be located near water reservoirs, thus additional
costs might be required for transporting coal to plants sited near lakes or rivers.
On the economic front, coal gasification is less efficient compared to direct coal
burning as the gasification process results in energy losses. Moreover, the process
does not address the environmental degradation resulting from coal mining.
7.3 Future Feed stock option:
Singapore is searching thoroughly for additional strategic feed stocks for either
oil refining, power generation or petrochemicals industry. The very recent study
by the EDB in Singapore shows that it is also looking into the import of LPG, and
also the use of 'green' feedstock, such as palm oil, sugarcane and plant biomass.

The latest study looks into coal gasification to produce competitive supply of
hydrogen and carbon monoxide feedstock for the chemical plants and also for
utilities. The first pioneering coal gasification electric power plants are now
operating commercially in the United States and in other nations, and many
experts predict that coal gasification will be at the heart of the future generations
of clean coal technology plants for several decades into the future. (25).
7.4Environmental Benefits:
The environmental benefits arise from the capability to cleanse as much as 99%
of the pollutant-forming impurities from coal-derived gases. Sulfur in coal, for
example, emerges as H2S and can be captured by processes used today in the
chemical industry. In some methods, the sulfur can be extracted in a form that can
be sold commercially. Likewise, nitrogen typically exits as ammonia and can be
scrubbed from the coal gas by processes that produce fertilizers or other
ammonia-based chemicals.(26)

Figure 20: Flow chart for coal Liquefaction process
Coal
COAL Coal Gasification Syngas production Water gas shift unit
preparation
Carbon dioxide
removal
Oxygen plant Steam plant
Fuel gas
Methanol to
Methanol synthesis Product separation
Gasoline LPG, Gasoline
Fuel Gas
Fischer tropsch Fischer Tropsch Fischer Tropsch Product separation

Gasoline, Diesel
synthesis product separation product upgrading
The Office of Fossil Energy is also exploring advanced syngas cleaning and
conditioning processes that are even more effective in eliminating emissions from
coal gasifiers (27). Multi-contaminant control processes are being developed that
reduce pollutants to parts-per-billion levels and are effective in cleaning mercury
and other trace metals in addition to other impurities.

Figure 21: Diversified options:
IGCC/ POWER
OIL AND PETROCHEMICAL
GENERATION
POWER PLANT/ CO PRODUCTION OF

CHEMICALS
BIO MASS
AUTOMOBILES
SYN GAS GASIFICATION COAL
HYDROGEN
CO PRODUCTION
PRODUCTION OF STEEL IRON
WASTE
CARBONDIOXIDE
SEQUESTRATION
BLAST FURNACE
CHEMICALS
7.5: Current Gasification Research
Fuel flexibility is especially important in the current trend. Tomorrow's
gasification plants conceivably could process a variety of low-cost feedstock’s,
handling not only coal but also biomass, municipal and other solid wastes, or
perhaps combinations of these feedstock, to meet the demand of coal.
The Department of Energy is investigating new gasifier configurations that can
adapt to variances in fuel composition, heating values, ash content, and other
factors. Economical construction and operation will also be important if coal
gasification is to reach its full market potential. At Wilsonville, Alabama, the
DOE is developing a new, potentially low-cost configuration for a future gasifier
which is called the "transport reactor”.(28) This type of gasifier is an advanced
circulating fluidized-bed reactor. Inside the gasifier, a chemical sorbent can be

added to capture sulfur impurities. The PSDF is co-located with the National
Carbon Capture Center (NCCC).
Another way to make coal gasification more economical is to reduce the cost
of oxygen used in the gasification process. Unlike atmospheric air, pure oxygen
isn't diluted by large quantities of nitrogen. Therefore, oxygen-blown coal
gasifiers can be more efficient and produce a much more concentrated stream of
carbon dioxide that can be more easily captured and sequestered. Making oxygen
today, however, typically involves a complex, energy-intensive cryogenic process
as shown in the Hysys simulation. A much lower cost alternative being explored
by the Department of Energy is to use new innovations in ceramic membranes to
separate oxygen from the air at elevated temperatures.
Using membranes for separating gases produced by coal gasifiers is especially an
important goal of the Department of Energy's coal gasification program (29). The
aim is to develop inexpensive membranes that can selectively remove hydrogen
from syngas so that it can be used as a fuel for turbines, future fuel cells
or refineries, or perhaps one day as a substitute for gasoline in a hydrogen-
powered automobile. Other gas separation research is focused on removing CO2
from syngas streams so that it can be kept from entering the atmosphere and
contributing to increases in green house gases.
Removing impurities from the gases produced by coal gasifiers will another
important goal for the Department of Energy in order to attain a virtually
pollution-free power plant. The Office of Fossil Energy is supporting research into
new types of pollutant-capturing sorbents that work at elevated temperatures and

do not degrade under the harsh conditions of a gasification system. Also, new
types of gas filters and novel cleaning approaches are being examined.(30)
Gasification produces less solid wastes than other coal-based power generation
options. Additionally, the byproducts of coal gasifiers can have commercial
value. Gasification plants operating today are converting sulfur extracted from
coal into commercial-grade sulfuric acid or elemental sulfur. Slag (the solid,
inert glassy mineral matter left behind when coal is gasified) is being used for
road construction. If the DOE research proves successful, gasifier ash and slag
could find other commercial markets, which in turn reduce the solid waste
generated. The Department is also investigating ways to use the solid material
produced when coal and other feed stocks (e.g., biomass, municipal waste, etc.)
are mixed in the gasification process(31).
Finally, gasification power plants typically consume about one-third less water
than conventional coal plants and can be designed for zero liquid discharge.
Another field of research is biomass gasification(32). This process converts
biomass through partial oxidation into gaseous mixtures like CO, H2, CO2, CH4 ,
water, traces of char and condensable compounds. There are three main steps in
biomass gasification process.
1. Combustion.
2. Pyrolysis.
3. Gasification.

Pyrolysis process converts biomass into char and the volatile compounds are
released in the absence of oxygen(33). The preheated gasification agent is then
introduced to favor combustion. This increases the temperature in the gasifier. (15)
7.5.1: Supporting system in coal gasifier:
A supporting system was proposed that monitors slag flow and gasifier
performance, to learn the relationship between operating conditions and the
performance of gasifier .The following items are being carried out under current
research.
1) Gasifier performance evaluation functions concerning about the temperature of
the combustor, calorific value and the amount of char that is recycled(34).
2) Optimization algorithm for non linear system to aim to produce the maximum
calorific value of syngas in which the slag temperature and the other variables for
limitation of plant capacity are imposed as plant constraints.
3) An index for stable operation to set reasonable operating tolerance by
statistically processing online data of plant input dynamics such as air flow rate
which has significant impact on gasifier performance. (16)
7.6: Proposal for future work:
The third generation process can be simulated by Hysys. The efficiency
advantages of allothermal process can be optimized.Biomass gasification is the
recent development in clean energy applications. Hysys model can be developed
similar to that of coal gasification, whereas the coal composition feed to the coal

gasifier can be varied. The following procedure can be adapted for the
development in new model for biomass gasification.
1. Learning Aspen Hysys simulation.
2. Literature review.
3. To verify the models of each process with experimental data from the
literature.
4. Investigation of operating parameters .
5. Optimization of process to maximize syngas production.
Figure 22: Flow diagram for supporting system
Reference (9)
INPUT DATA:
- Gasifier load
- Air ratio
Constraint rule:
- Ratio of feed
-Slag discharge
- High calorific avlue
-Capacity of char
-Fluctuations in input
Online image
processing Data
Performance Performance
Gasifier state Optimization
and/or slag evaluation
database ALGORITHM
discharge functions
Output: Optimum
point.
- Air ratio
-coal ratio ( feed)
Feedback to gasifier
Learning algorithm linkage
operators:
between operating conditions
- Varying air ratio.
, slag flow and temperature
- Varying coal feed ratio
Dual bed pyrolysis gasification can be simulated with the help of Hysys where the
fuel pyrolysis and char gasification can be isolated. (17) This process can run

autothermally using air as the gasification reagent. It also requires high O/ C ratio
due to the absence of steam in the reactor(35) The process can also be simulated at
steady operating temperature for pyrolysis and gasifier. Using this simulation it
can be proven that the short residence time of char in the gasifier and thus the low
carbon conversion and the burning of the producer gas in the reactor was the
cause of the lower heating value of the gasification gas. (18)

Appendix A: Creating a New simulation:
Select File New Case.
To start a new process, in hysys simulation is referred to as “case”. Once the
Simulation basis manager, all the components and the specific properties can be
specified.

Appendix B : Saving simulation:
To save file in the appropriate location, select Filesave as select where to
save the file.
To add components in the simulation, the following steps should be followed,
1) Adding components to the simulation, click Add component list view  List
of component available in Hysys.
2) To select desired components from the simulation.
Sim name  Full name  Formula. Selecting any of the above three types will
give the component list. In our simulation, selecting oxygen in the simulation list
narrows down to a single component list.
3) Double click  Add pure  Add list of components to the simulation.
4) Component list will be added at the bottom of the page.
Appendix C : Selection of fluid package:
1) Once components are specified, fluid package can be added. Fluid /
Thermodynamic properties of the components can be calculated in the simulation.
Simulation basis manager Fluid package tab Click add button.
2) Once the list of fluid packages are available , we can select the desired
thermodynamic package. Filter can be applied to narrow down the list of packages
such as Equation of states, Activity models.
3) Peng Robinson EOS is selected in the simulation . This can be added by
clicking it once.
4) Fluid package can be added as similar to that of “saving simulation”.

Working with simulation environment:
Once components are specified , Enter fluid package Enter simulation
environment.
1)Hysys , solves the flow sheet after adding or changing the flow sheet. Feature
can be disabled
Solver holding  Simulation will be stopped To return  solver active button.
2)Hysys can solve information both upstream and downstream.
3)To re-enter simulation, click on the conical flask button.

Appendix D: Adding Material stream:
1) Object palate  select flow sheet Add stream F11.
2) The equipments for the simulation are selected accordingly and their respective
design parameters can be calculated through hysys.

Appendix E: Specifying material stream:
1) Double click on the stream specify user variables Four degree of
freedomselect composition select basis button  specify mass fractions
Liquid volume fractions  Flow rate of each component.
2) Warning yellow message specify input temperature select “conditions”
option.
3) Using the flow sheet summary , pressure, energy and mass balances of the
entire simulation can be obtained.

Appendix F: Including reactor stream in Hysys:
A feed containing coal and water entering the reactor where combustion takes
place.
1. Here we have chosen Gibbs reactions are Equilibrium reactions, “Equilibrium”
from the menu drop down list is selected.

2. When the Equilibrium Reaction window pops up, the components in the
reaction are selected .Initial guesses for stoichiometric Coefficient are entered
that the reactant, coal and water must have a negative coefficient. Entering
“Balance” to check the guesses. It was noticed that status of the reaction
goes from not ready to ready. Close the window.
3. “Add Set”  “Rxn – 1”. To add the reaction to the Active List.
4. “Add to FP”,  PP: SRK is selected  “Add Set to Fluid Package”. Now
the simulation is setup. “Enter Simulation Environment  PFD and it is
ready to run the simulation .

Appendix G : Optimization in Gibbs reactor
Once the feed is specified enough data is entered and the reaction is simulated.
But a quick check of the workbook leads to very dismal conversion. One way to
increase conversion is to specify the reactor inlet at a high temperature.
1. Hysys also has the ability to simulate heated or cooled reactors. To do this,
add an Energy stream to the PFD. Then by clicking twice on the Gibbs
reactor and selecting the energy stream to the Optional Energy Hook-up.
2. Now that the energy stream is selected, the temperature of one of the outlet
streams has to be selected to determine how much energy the reactor needs.
Outlet temperature until a desirable conversion is found.

Appendix H: WGS reactor stream in Hysys:
A stream of carbonmonoxide and water enters into the reactor, where it undergoes
complete combustion. Water is considered as the excess reactant during this
reaction.
CO + 𝐻2 O ⟺ C𝑂2 + 𝐻2
1. Select the reaction tab of the Simulation Basis Manager and click on “Add
Reaction”.
2. Since this is a conversion reaction, the conversion reaction was selected from
the list, Similarly equilibrium reaction can be selected for the water gas shift
reaction.
3. The components that are present in the reaction are selected and initial guess
values are entered for their stoichiometric coefficients, keeping in mind that

the reactants, methane and air, must have negative coefficients. Then click
“Balance to correct the coefficient guesses.
4. Now the conversion needs to be specified. Click the basis tab, and enter in 95
under “Co”. Take note that the conversion has to be in percentage form, not
decimal form. The reaction now goes from “Not Ready” to “Ready”. It can be
noted that the conversion equation below the component windows that looks
like Conversion (%) = Co + C1*T + C2*T^2; here the conversion is just a
straight 95% conversion so only a Co is needed, however, if there was a 1st
&/or 2nd order temperature dependent conversion values for C1 and C2 would
need to be added.
5. Click on “Add Set”  “Rxn – 1” to the Active List.

6. Click “Add to FP” select Peng-Robinson “Add Set to Fluid Package”.
Now the simulation is setup.  “Enter Simulation Environment.

Appendix I: Mat lab file for WGS:
Equilibrium constant for water gas shift reaction at 500 to 1000k

Cp = heat capacity (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
T = linspace(500,1000); % degrees K
t = T/1000;
T = 298-1000K valid temperature range
A = 33.066178;
B = -11.363417;
C = 11.432816;
D = -2.772874;
E = -0.158558;
F = -9.980797;
G = 172.707974;
H = 0.0;
500-1700 K valid temperature range
A = 30.09200;
B = 6.832514;
C = 6.793435;
D = -2.534480;
E = 0.082139;
F = -250.8810;
G = 223.3967;
H = -241.8264;
Hf_29815_H2O = -241.83; %this is Hf.

S_29815_H2O = 188.84;
dH_H2O = A*t + B*t.^2/2 + C*t.^3/3 + D*t.^4/4 - E./t + F - H;

S_H2O = (A*log(t) + B*t + C*t.^2/2 + D*t.^3/3 - E./(2*t.^2) + G);
Hf_29815_H2 = 0.0; % kJ/mol

S_29815_H2 = 130.68; % J/mol/K
dH_H2 = A*t + B*t.^2/2 + C*t.^3/3 + D*t.^4/4 - E./t + F - H;

S_H2 = (A*log(t) + B*t + C*t.^2/2 + D*t.^3/3 - E./(2*t.^2) + G);
298. - 1300K valid temperature range

A = 25.56759;
B = 6.096130;
C = 4.054656;
D = -2.671301;
E = 0.131021;
F = -118.0089;
G = 227.3665;
H = -110.5271;
Hf_29815_CO = -110.53; %this is Hf kJ/mol.

S_29815_CO = 197.66;
dH_CO = A*t + B*t.^2/2 + C*t.^3/3 + D*t.^4/4 - E./t + F - H;

S_CO = (A*log(t) + B*t + C*t.^2/2 + D*t.^3/3 - E./(2*t.^2) + G);

298. - 1200.K valid temperature range

A = 24.99735;
B = 55.18696;
C = -33.69137;
D = 7.948387;
E = -0.136638;
F = -403.6075;
G = 228.2431;
H = -393.5224;
Hf_29815_CO2 = -393.51; %this is Hf.

S_29815_CO2 = 213.79;
dH_CO2 = A*t + B*t.^2/2 + C*t.^3/3 + D*t.^4/4 - E./t + F - H;

S_CO2 = (A*log(t) + B*t + C*t.^2/2 + D*t.^3/3 - E./(2*t.^2) + G);
Hrxn_29815 = Hf_29815_CO2 + Hf_29815_H2 - Hf_29815_CO -

Hf_29815_H2O;
Srxn_29815 = S_29815_CO2 + S_29815_H2 - S_29815_CO - S_29815_H2O;
Grxn_29815 = Hrxn_29815 - 298.15*(Srxn_29815)/1000;
sprintf('deltaH = %1.2f',Hrxn_29815)
sprintf('deltaG = %1.2f',Grxn_29815)
CORRECTION FOR delH and delG

Hrxn = Hrxn_29815 + dH_CO2 + dH_H2 - dH_CO - dH_H2O;
Grxn = Hrxn - T.*(S_CO2 + S_H2 - S_CO - S_H2O)/1000;
figure; hold all

plot(T,Grxn)
plot(T,Hrxn)
xlabel('Temperature (K)')
ylabel('(kJ/mol)')
legend('\Delta G_{rxn}', '\Delta H_{rxn}', 'location','best')
%Equilibrium constant calculation
R = 8.314e-3; %kJ/mol/K
K = exp(-Grxn/R./T);
figure
plot(T,K)
xlim([500 1000])
xlabel('Temperature (K)')
ylabel('Equilibrium constant')*
Figure 23: Heat of reaction and K value of WGS

4
x 10
16 -25
14 -30
12 -35 ∆ Grxn
∆ Hrxn
Equilibrium constant
10 -40
(kJ/mol)
8
-45
6
-50
4
-55
2
-60
0
500 550 600 650 700 750 800 850 900 950 1000 -65
Temperature (K) 500 550 600 650 700 750 800 850 900 950 1000
Temperature (K)

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NATIONAL UNIVERSITY OF

Hysys simulation in coal Gasification process

Mohamed Ziaudeen Shahul Hameed

Supervisor: Prof. Wang Chi-Hwa

Co-supervisor: Dr. Cheng Yongpan

me a wonderful opportunity to get exposed to the new challenges in coal

gasification process, cutting edge technologies of circulating fluidized bed,

electrical capacitance tomography, optimization in coal gasification process using

project during group meetings, interim presentation and during individual

Hysys simulation on this coal gasification project.

me while exploring new methods in Hysys simulation.

I would like to thank the Department of Chemical and Biomolecular Engineering

undergraduate Chemical Engineering courses of study at National University of

ii National University of Singapore

have had together.

iii National University of Singapore

initial guess in the hysys simulation.

simulation were analyzed. Optimization and simulation on the operating conditions

compositions were analyzed on varying the upstream and downstream equipments

iv National University of Singapore

Chapter 1: Executive summary 1

2.2: Water gas shift reaction: 6

2.4 Electrostatics Phenomenon: 9

2.5: Feeding coal into the reactor: 10

2.6: Integrated gasification combined cycle: 11

2.7: Gasifier Technology: 12

2.8: Circulating Fluidized Bed: 15

2.9: Literature review of gasification process: 16

2.10: Health & Safety 18

2.10.1 Electrostatic measurement 19

2.10.2 Basic principles of ECT: 20

2.10.3 Design of ECT sensors: 20

Chapter 3: simulation and particle analysis 24

3.1: Mathematical conventions used in EDEM: 24

3.2: Introduction to EDEM: 25

3.3: Benefits of EDEM: 26

3.4: Applications of EDEM: 26

Chapter 4: process modelling using Hysys: 29

v National University of Singapore

4.1: Hysys Process Description: 29

4.1.1: Hysys setup : 30

4.1.2: Simulator setup: 31

4.1.3: Reaction in Gasification process: 31

4.1.4: Matlab calculations for WGS: 32

4.1.5 Steady state simulation : 33

4.1.5: Water gas shift reaction: 34

4.1.6: Reaction Mechanism 35

4.1.7: Possible side reactions of WGS: 36

4.1.8: Analysis between WGS and Inverse WGS: 37

4.1.9. Simulation for HTS reactor: 40

4.1.10: Efficiency measurement: 41

4.1.11: DBPG Simulation results 42

Chapter 5: Major Equipment Description: 43

5.1Air separation column: 43

5.2: Selexol Absorption column: 44

5.3: coal Gasifier: 46

Chapter 6: Optimization in Hysys simulation. 47

6.1 Coal gasification simulation approach 47

6.2 Combined cycle technologies: 50

6.3 Comparison of process parameters: 52

6.3.1: Turbine efficiency comparison: 57

6.4: catalysis in the reaction: 59

6.4.1: Modifications in the gasification process: 60

Chapter 7: Process Development: 60

7.1: Benefits of Coal Gasification 60