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Advanced Distillation with Aspen Plus Algorithm Concepts and Calculation Diagnostics

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2002 AspenTech. All Rights Reserved.
Algorithm Concepts and
Calculation Diagnostics
Advanced Distillation with Aspen Plus
2002 AspenTech. All Rights Reserved.
Lesson Objectives
Understand RadFrac Algorithms
Advanced Distillation with Aspen Plus Algorithm Concepts and Calculation Diagnostics
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Basic Convergence Strategy
RadFrac convergence has two parts:
1.Initialization Guessing a solution (or at least something
good enough to start with)
2.Convergence Refining that guess until it isnt changing
from iteration to iteration
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Built-in Convergence Schemes
Option Initialization
Strategy
Convergence
Method
Standard Standard Standard
Petroleum/
Wide-boiling
Standard Sum-Rates
Strongly non-
ideal liquid
Standard Non-ideal
Azeotropic Azeotropic Newton
Cryogenic Cryogenic Standard
Custom Any Any
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Initialization Basics
RadFrac is trying to find T, P, x, y, V and L on every
stage. Initialization is the process of guessing some
value for all those variables
RadFrac uses previous results if available.
Else it uses estimates, if provided.
Where neither are available, it uses the initialization strategy
selected.
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RadFrac Default Initialization Strategy
The RadFrac default initialization strategy:
Performs flash calculations on composite feed to obtain
average vapor and liquid compositions.
Assumes a constant composition profile.
Estimates temperature profile based on bubble and dew
point temperatures of composite feed.
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Initialization Option
Use this strategy For this situation
..
Crude Wide boiling systems with multidraw
columns
..
Chemical Narrow boiling chemical systems
..
Azeotropic Azeotropic distillation columns
..
Cryogenic Cryogenic applications (for example,
air separations)
..
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Estimates
RadFrac does not usually need estimates for
temperature, flow or composition profiles.
RadFrac may benefit from:
Liquid and/or vapor flow estimates or vapor/liquid estimates for
absorbers
Composition estimates for highly non-ideal, extremely wide-
boiling (for example, hydrogen-rich), azeotropic distillation or
three-phase systems
Estimates can be generated from column results.
In 10.1, automatically through the GUI
In earlier releases, through input language
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Estimates for Wide-Boiling Systems
The following example illustrates the need for
composition estimates in a wide-boiling point system:
H
2
-Rich Feed
to stage 2
Main Feed
The default initialization scheme
will have hydrogen on every tray,
though there should be very little
H
2
below the feed.
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Giving Composition Estimates
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Providing Estimates
When providing estimates:
Provide estimates that are consistent with the initial
values of manipulated variables.
Poor estimates may hinder convergence.
Remember that estimates are ignored if there are
previous results available, even if for an unconverged
run. Reinitialize!
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The Equilibrium Stage
F
n
V
n+1
L
n
L
n-1
V
n
Q
n
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Model Describing Equations (1)
Phase Equilibrium:
Component Mass Balance:
Constitutive:
0
, , ,

n i n i n i
x k y
0
, 1 , , , 1 ,
+ +
+ n i n i n i n i n i
f v v l l
1
1
,
,

n i
n i
x
y
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Model Describing Equations (2)
Total Mass Balance:
Enthalpy Balance:
0
1 1
+ +
+ n n n n n
F V V L L
0
1 1 1
+ +
+ n
F
n n
V
n n
V
n n
L
n n
L
n
Q H F H V H L H L H
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Distillation Convergence Approaches
Historically, two basic strategies were used:
Equation decoupling approach
Simultaneous correction approach
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Equation Decoupling Approach (1)
Solves component mass balance equations (CMB) component by
component.
Uses T and L (or V) as iteration variables.
Methods differ in how CMB equations are solved and how T and L
(or V) are corrected.
The choice of method depends on characteristics of the boiling
range of the mixture.
Sum-rates algorithm for wide-boiling systems (absorbers and
strippers).
Wang-Henke algorithm for narrow-boiling systems (distillation).
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Equation Decoupling Approach (2)
Advantages of equation decoupling algorithms include:
Speed
Ease of implementation
Disadvantages of these algorithms include:
A boiling range problem
A composition lag (difficulties with highly non-ideal problems)
They cannot handle generalized design specifications easily
They do not handle property calculations efficiently
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Simultaneous Correction Approach (1)
Solves all describing equations simultaneously for T, l, and V using
the Newton-Raphson technique.
Uses specialized methods to decompose the large sparse matrix.
Includes methods to stabilize convergence.
Examples:
Napthali-Sanholm algorithm for problems with many stages and few
components (for example, chemical applications)
Goldstein-Stanfield algorithm for problems with many components
and few stages (for example, petroleum refining applications)
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Simultaneous Correction Approach (2)
Advantages of simultaneous correction algorithms
include:
Can handle extremely non-ideal problems
Excellent convergence behavior in vicinity of the solution
Can handle generalized design specifications effectively
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Simultaneous Correction Approach (3)
Disadvantages of simultaneous correction algorithms
include:
Large memory requirement
Slow for large problems
More sensitive to initial estimates, therefore they require a
good initialization procedure
Require derivatives of properties with respect to composition
Inconvenient to apply in a general-purpose simulation
environment
Does not handle property calculations efficiently
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Inside-Out Algorithms
The inside-out algorithms were introduced to overcome these
limitations.
Advantages of inside-out algorithms include:
Speed
Efficient handling of physical properties, so that very few rigorous
property calculations are required
Convenient to implement in a general-purpose simulation
environment
Do not require precise initialization
Can handle wide/narrow boiling, non-ideal, three-phase, reactive and
multicolumn problems
Can handle generalized design specifications
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Inside-Out Convergence Scheme
Outside Loop
A, B, C, D, E, F,
Inside Loop
S = K
B
V/L
Equations:
Phase Equilibrium
Component Mass Balance
Total Mass Balance
Enthalpy Balance
Constitutive
S T, X, Y
A, B, C, D, E, F,
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Simple Physical Property Models
( )
) (
) (
/ 1 / 1
REF
L
L lG L
REF
V
V lG V
REF B
i B l
T T F E H
H H H
T T D C H
H H H
T T B A K LN
K K
+
+
+
+
+

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Inside Loop Solution Procedure (1)
(CMBAL)
Component Mass Balance
phase equilibrium
constitutive
(EMBAL)
Total Mass Balance
Enthalpy Balance
S
KB, T, l, v, x, y
L, V S
Absorber=No
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Inside Loop Solution Procedure (2)
This inside loop procedure (ABSORBER equals YES) is
good for wide boiling mixtures.
(CMBAL)
Component Mass Balance
phase equilibrium
constitutive
(EMBAL)
Enthalpy Balance
S
l, v, x, y
L = l; V = v
T KB S
Absorber=Yes
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Sum-Rates Algorithm
(CMBAL)
Component Mass Balance
phase equilibrium
constitutive
Error Function Calculations:
Enthalpy Balance Error
Column Specification Error
Design Specification Error
Inside-loop
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Non-Ideal Algorithm (1)
For non-ideal systems, composition effects need to be
included in the simple K value model:
G becomes another iteration variable in the outside loop.
Solving component mass balance/phase equilibrium
equations is difficult. RadFrac solves them using a
homotopy-continuation method.
2
) 1 ( ) ln(
i i
i i B i
X G
K K


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Non-Ideal Algorithm (2)
Original problem:
f(x) = 0
Modified problem:
H=g(x,) - f(x) = 0
Where:
x* = initial guess of x and
g(x,1) = f(x*)
g(X,0) = f(x)
= 1 x = x*
= 0 x = desired solution
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Non-Ideal Algorithm (3)
For example:
g(x, ) = (1 - ) f(x) + f(x*)
H(x, ) = (1 - ) f(x) + f(x*) - f(x)
at = 1
H (x,1) = f(x*) -f(x)
at = 0
H (x,0) = f(x)
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Outside Loop Convergence
In outside loop convergence, the number of variables is large:
(3 + NC) * NS
Where:
NC = Number of components
NS = Number of stages
The algorithm:
Uses a combination of Broyden and Bounded Wegstein (damped
direct substitution) methods for outside loop convergence
Uses the Broyden method for selected variables based on
convergence history.
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Newton Algorithm
The Newton method:
Is a classic implementation of the Newton algorithm.
Solves all column describing equations simultaneously.
Uses the dogleg strategy of Powell to stabilize convergence.
Provides an option for solving design specifications simultaneously
or in an outer loop.
Handles non-ideality effectively.
Shows excellent convergence behavior in the vicinity of the solution.
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Three-Phase Calculations
The three-phase option includes the following features:
Addition of the liquid-liquid phase equilibrium equations. These are
now solved with component mass balance and vapor-liquid
equilibrium equations.
A strategy to include/exclude liquid-liquid equilibrium equations.
Options for liquid-liquid stability calculations:
LL-METH = GIBBS, based on minimization of Gibbs energies
LL-METH - EQ-SOLVE, based on equating fugacities
LL-METH = Hybrid (best of the above)
FREE-WATER = YES, based on assuming the water phase is pure
water, and using water solubility
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Three-Phase Algorithms
RadFrac provides these algorithms for three-phase applications:
Standard algorithm
Inside-out approach
Equation decoupling for inside loop
Non-ideal
Inside-out approach
Composition dependent local K-value model
Simultaneous inside loop solution
Newton algorithm
Simultaneous solution using Newtons method
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Reactive Distillation
The reactive distillation algorithm:
Includes additional generation terms in component and
total mass balance equations.
May give rise to additional describing equations and
variables (extent of reactions) for chemical reactions.
Makes enthalpy balance equations highly dependent on
composition and reaction extent.
Solves all describing equations simultaneously in the
inside loop using Newtons method. (It uses the dogleg
strategy to stabilize the convergence.)
Increases storage requirements.
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Design Specification Convergence
RadFrac provides two approaches for design
specification convergence:
Nested or middle loop approach
Simultaneous solution with all column-describing equations
The Sum-Rates and Newton algorithm use the
simultaneous solution (in the inside loop).
All other algorithms use the nested (middle loop)
approach.
You can use the nested approach with the Newton
algorithm by entering Nested in the Dsmeth field.
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RadFrac With Design Specification
Outside Loop
Converges physical property parameters using
a combination of Wegstein and Broyden
Middle Loop
Minimizes design specification objective function
using Quadratic Program
Inside Loop
Solves describing equations for T, X, Y, L, V
using either Broyden, Wegstein, or Newton
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Middle Loop Convergence
This approach:
Generates an objective function:
Use this Equation For
..
All specs except basis-FRAC and basis-RECOV
..
Basis-FRAC and basis-RECOV
..
Uses the quadratic programming algorithm to minimize the
objective function
2

1
1
]
1

i
spec calc
i
S
G G
w
i i

2
ln
1
]
1

,
_

spec
calc
i
G
G
w
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Diagnostics
The control panel displays the most fundamental
diagnostic message, Err/Tol, every time a RadFrac block
is executed.
The Err is a normalized RMS error for all the variables the
column is iterating on.
Tol is the convergence tolerance set for the block.
Radfrac is considered converged when Err/Tol < 1.
The following slides show convergence histories with the
default diagnostic level of 4.
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Diagnostic Messages (1)
For Standard or Non-Ideal Algorithm, these are
convergence messages displayed on Control Panel:
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Diagnostic Messages (2)
These are the messages for Sum-Rates and Newton
Sum-Rates: Newton:
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Adjusting RadFrac Diagnostic Levels
Use the On Screen and Simulation profiles fields of the
RadFrac Block Options Diagnostics sheet to control the
amount of diagnostic messages generated.
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Iteration History (1)
After turning up diagnostic
level Standard or Non-Ideal
Algorithm:
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Iteration History (2)
After turning up
diagnostic level
for Newton:
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Description of Variables in History File (1)
Variable Description
..
ERRML Middle loop design specification error
..
F Feed flow rate
..
HL Stage liquid enthalpy
..
HL1 Stage liquid1 enthalpy
..
HL2 Stage liquid2 enthalpy
..
HV Stage vapor enthalpy
..
ITER Newton iteration counter
..
L Stage liquid flow rate
..
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Description of Variables (2)
Variable Description
..
L1 Stage liquid1 flow rate
..
L2 Stage liquid2 flow rate
..
NIL Inside loop iteration counter
..
NILC Cumulative number of inside loops in a given
outside loop
..
NML Middle loop iteration counter
..
NOL Outside loop iteration counter
..
P Stage pressure
..
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Description of Variables (3)
Variable Description
..
Q Stage heat duty
..
RMSCOL Column describing equation root mean
square error for Newton algorithm
..
RMSIL Inside loop root mean square error
..
RMSOL Outside loop root mean square error
..
T Stage temperature
..
UF Feed enthalpy
..
V Stage vapor flow rate
..
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Description of Variables (4)
Variable Description
..
WL Stage liquid sidedraw flow rate
..
WV Stage vapor sidedraw flow rate
..
X Stage liquid composition
..
Y Stage vapor composition
..
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Introduction to Convergence Workshops
The workshops from now on all start with backup files.
The files either do not run or they do not converge to the
right answer.
Your mission: converge these files.
Almost every workshop has more than one solution.
Only one workshop requires you change the physical
problem.
Treat these as puzzles to solve.
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2002 AspenTech. All Rights Reserved.
Workshop 6A: Water/Hydrocarbon System
COLUMN
FEED
TOP
BOT
Temperature = 60 C
Pressure = 1.0 bar
NC4 10 kmol/hr
NC6 10 kmol/hr
H2O 2 kmol/hr
START WITH: WS6A-H2OHC.BKP
Distillate rate = 12 kmol/hr
Boilup rate = 50 kmol/hr
Pressure = 1.0 bar
8
1
5
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Workshop 6B: Hydrocarbon System
Temperature = 400 C
Pressure = 2 kg/sqcm
Phase=vapor
C3 100 kmol/hr
C4 100 kmol/hr
C10 200 kmol/hr
Distillate rate = 200 kmol/hr
Reflux rate = 436 kmol/hr
START WITH: WS6B-HYDROC.BKP
COLUMN
FEED
DIST
BOTTOMS
10
9
1.03 kg/sqcm
1.2 kg/sqcm
1.5 kg/sqcm

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