Application of molecular gas dynamics modeling to nano-scale flow

By Alan Kottommannil Thomson (619410) MSc. Aerospace Engineering Supervisor: Dr Benjamin James Evans

09/03/2012 School of Engineering Swansea University

Summary
Molecular gas dynamic is a very powerful simulation technique with respect to the study of matter at atomic level. As we know a gas can be modeled in the macroscopic level or at the microscopic level. At the macroscopic level the gas is modeled with properties like velocity, density, pressure, temperature, at this level the mathematical explanation to the flow is given by Navier-stokes equation. At the lower levels, ie the microscopic levels the gas is modeled as discrete molecules and its ideal to provide the information on the position, velocity and state of every molecule at all the time. In the microscopic level the mathematical explanation is given by the Boltzmann equation. In order to simulate and visualize the behavior and properties of the molecules at the microscopic levels molecular dynamics simulation are employed. Since there is no alternative approach capable of handling this broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research

Contents
1 2 Chapter 1 Introduction.. 1 Chapter 2 Solution Approaches to the Boltzmann Equation 2.1 2.2 Numerical Schemes to solve Boltzmann Equation Classification of Method A) Analytical Method transition regime flows.. 1) Moment method 2) Model Equation.... B) Numerical Methods for transition regime flows... 4 4 4 4 4 5 6

1) Direct Boltzmann CFD.. 7 2) Deterministic simulations.. 7 3) Probabilistic simulation.. 8 4) Discretization Method.. 9 3 4 Chapter 3 Application of Molecular gas dynamics.. 10 Chapter 4 Conclusion 25 4.1) Conclusion. 25 4.2) The Future 26 References. 27

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Acknowledgements
I gratefully acknowledge Dr Benjamin James Evans for being an excellent supervisor and for his constant guidance and advice on the study I have conducted. I would like to thank him for the immense support and encouragement give throughout and much help with many different problems occurring during the study, for which I am grateful. Also I am grateful to Dr.N.Croft the aerospace coordinator his advice and wisdom. Also would like to acknowledge Dr R.S. Ransing the overall coordinator for his advices and guidance also.

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Application of molecular gas dynamics modeling to nano-scale flow

Chapter 1 Introduction:A gas flow can be modeled at the macroscopic or microscopic level. The macroscopic model considers the gas as a continuous medium and is described in terms of flow properties like velocity, density, pressure and temperature. The mathematical model of the gas as a continuum is given by the Navier-Stokes equation. The dependent variables in the equation are the macroscopic properties and the independent variables are the spatial coordinates and time. At the microscopic or molecular level, the structure of gas is considered as an infinite number of gas molecules and it defines the information on the position, velocity, and state of every molecule at all times. The mathematical model at this level is described by the Boltzmann equation also known as the Boltzmann transport equation devised by Ludwig Eduard Boltzmann. The Boltzmann equation is a powerful tool for analyzing the transport phenomena that involves the density and temperature gradients; the equation is applied to the analysis of the general currents inside a system, the transport coefficients and the relationship between them. Now the dependent variables have a fraction of molecules in a given location and state, but the independent variables are increased by a number of physical variables on which the state depends. In the case of a monatomic gas which has no internal degree of freedom, the additional dimension will be the three velocity components of the molecules; therefore a one dimensional steady flow of such a gas becomes a three dimensional problem in phase space, and a two dimensional steady flow becomes five dimensional, where phase space is a space in which all possible states of a system are represented, with each possible state of the system corresponding to one unique point in the phase space[A]. The Boltzmann equation is not amenable to analytical solutions of non trivial problems, and it is challenging for conventional numerical methods. Never the less the discrete structure of the gas at the molecular level enables these difficulties to be bypassed through direct physical rather than mathematical modeling. The macroscopic properties can be related with molecular quantities at any location in the flow given the condition that we can define sufficient number of molecules when within a small volume of flow. Once these conditions are fulfilled we can express it in terms of the familiar continuum flow properties; in the case of the macroscopic properties we used the Navier-Stokes equation. But importantly, if we cannot assume some imperial relationship between the macroscopic flow properties e.g. the ideal gas equation and the relationship between shear stress and heat flux, then in this case the Navier-Stokes equation cannot hold. It is the breakdown of the continuum description which imposes a limit on the range of validity of the continuum equation. Also the transport term in Navier-Stokes equation of continuum fail because the macroscopic variable scale length is of the same order as the average distance travelled by the molecules between collisions or mean free path. The degree of rarefaction of a gas is generally expressed through the Knudsen number (H ) which is a non-dimensional parameter defined by H


(1.1) 1

Where is the mean free path of the molecules of the flow i.e. the average distance travelled between collisions and L is a typical length scale in the flow. Now the general rule for the Navier-Strokes equation to be valid is that the Knudsen number{H ) should be less that 0.1, but this can be misleading if L is chosen to be some overall dimension of the flow in order to define a single global Knudsen number (H ) for the whole flow. We can define the limits more precisely if a local Knudsen number is defined with L as scale length of macroscopic gradient H The region of the flow where the local Knudsen number exceeds 0.1 an error in the Navier-Stokes result can have significant effect on the result; the upper limit on the local Knudsen number at which local continuum model must be replaced by the molecular model is taken as 0.2 The Knudsen number limits on the conventional mathematical formulations to define gas flows is shown schematically in Figure 1 [1]

(1.2)

Figure 1: The Knudsen Regime [1] We can clearly understand from Figure 1.1 the range in the Knudsen regime from where the traditional continuum equation is no longer valid. Normally hypersonic flows have low density / high H flows and they involve flights at high altitudes. An example, it has been noted in (Evans) that the flow in the nose region of the space shuttle above 92km(300,000ft) cannot be treated properly by purely continuum assumption and, for any given flight as the altitude increases the density decreases and mean free path( ) increases; in this situation the continuum assumption becomes insignificant. At a certain altitude the conventional viscous no slip condition begins to fail and the flow velocity at the surface takes on some finite value, this is known as the velocity slip condition. There is also a temperature differential between the surface material and the flow at the surface, this difference is known as the temperature differential. Even at this point the application of continuum equation to the flow is possible with modifications to the boundary conditions. Even as the altitude increase, we reach a point where we can no longer hold to the continuum equation. In this situation we must apply the fundamental Boltzmann equation. Now as the local Knudsen number increases we reach free molecular regime where the air density is very low and collision between molecules can be ignored, for the space shuttle the free molecular regime begins at an altitude of about 150km (500,000ft) [2]. We can think of Shuttle re-entry as passing through various distinct phases; first the free molecular regime where a solution to collision less Boltzmann equation is obtained, next it 2

enters the kinetic regime, in which we must seek a solution to the full Boltzmann equation, the transition regime is entered where the flow can be modeled using the continuum equation with modification to the boundary condition and finally we enter the regime where standard continuum equation can be applied [2]. The Boltzmann equation is described below
{ { 

-I

{ { 

 

{J {

(1.3)

Where f=f(r, c, t) is the distribution function, n is the molecular number density, F describes any force fields (gradational, electrostatic etc) that might be present, Q(f, f) is the term accounting for molecular collisions. The term Q (f, f) is a fivefold integral [2] in 3 space dimension and is the source of many of the difficulties in solving this equation. Also the Boltzmann equation is an integro-differential equation and analytical solution are restricted to extremely simple application. Therefore it is necessary to use a numerical solution approach. While the analytical method can be classified into two groups. One is the model method where a major approximation is to alter the form of Boltzmann equation itself and the other is the moment method where arbitrary assumptions about the form of the velocity distribution function are made. The numerical method to solve the Boltzmann equation can be categorized into two methods. The first one is direct Boltzmann CFD method where the governing equation is discredited and solved direct. The second one is based on the physics of the flow simulation and it is not dependent on a mathematical model. The situation is illustrated in Figure 2 [2]

Figure 2 [2] 3

Chapter 2 Solution Approaches to the Boltzmann Equation

2.1

Numerical Schemes to solve Boltzmann Equation:

It is not a simple task to fully review different methods in molecular gas dynamics. Due to the complexity of the subject there are several main directions of numerical technique and partial analytical procedure to investigate [3]. In this chapter we will look at the solution approaches that have been adopted to solve the Boltzmann equation. In his well know book[1] Bird distinguishes between analytical and numerical methods, some methods of the former group lead to closed form solutions and most depend on numerical procedures for the final result. This former group includes different methods like moment approaches as well as model kinetic equation. The latter group relies on computation right from the start, this group is further divided into deterministic and probabilistic simulation, direct Boltzmann CFD and discretization methods [3]. The mathematical difficulty associated with the full Boltzmann equation makes it impossible to find a direct approach that would lead to an exact closed form solution and in conditions where the flow involve chemical reactions, thermal radiation there is difficulty even in the formulation of the Boltzmann equation. This has lead to the investigation of indirect approaches for solving the equation and many of the methods used involve a degree of approximation that would not be accepted for less difficult equations. Now an important thing to remember is, when any kind of approximation is involved we must carefully scrutinize the results obtained and compare it with others obtained from analytical, numerical methods and with experiments. The final conclusion should not be based on comparisons for a single result, but the comparison test should be for the full range of the flow. Also particular scrutiny should be give to the results which are obtained from approximations which introduces adjustable parameters 2.2

Classification of Method:

In this section we shall classify the procedure to solve the Boltzmann equation and they are classified as follows. A) Analytical Method transition regime flows B) Numerical methods for transition regime flows

A) Analytical Method transition regime flows: 1) Moment methods Knowledge of the distribution function at any point in physical space is not particularly useful but information of the distribution function allows us to calculate gas properties like density , temperature, T, pressure, p and bulk velocity v by taking moment distribution function. The moment equations are obtained by multiplying the Boltzmann equation by the molecular quantity Q and then integrating over velocity space. At each point in space the mean value of any molecular quantity, Q, is defined as [2] 4

 J

(1.4)

By assigning Q with a particular molecular quantity we can obtain the macroscopic properties Density where m is the molecular mass ;Q=I

The bulk velocity

 Stastical pressureJ ; Q= nmI  I  where I 

I .

also basis of the moment method is that f is assumed to conform to some expression that contains a finite set of macroscopic quantities or moments, the equation based on the moment that is the higher order in c contains an even higher order moment, but this can be written in terms of lower order moments, thus closing the series of equations and forming a determinate set. Now the moment method has been applied to other steady one dimensional problems such as condensation and evaporation and the results have been remarkably good with experimental results the solution are not unique since the method is based on several arbitrary choices. One of these are associated with a form of assumed distribution function and the other is associated with a non conserved quantity. Now the best choice for one set of parameters is not necessary the best for another set, even if the problem is of the same type. Increasing the number of moments by using complicated distribution functions will not necessary lead to more consistent results. The moment method have not been applied to two dimensional or axially symmetric problems like steady transition regime flows past a sphere, the major drawback is that the form of the distribution function varies greatly from one location to another in such kind of flow. Its difficult to formulate a suitable equation for the distribution function and this is further complicated due to the three dimensional velocity space rather that axially symmetric velocity space. Now even if we were able to formulate a workable approximation to the distribution function the resulting equation would be more difficult to solve that the Navier-Stokes equation [1]. 2) Model equation The model equation approach involves an approximation to the form of the Boltzmann equation itself. When dealing with the Boltzmann equation one of the greatest mathematical challenges involves with the expression of the collision term Q(f, f) on the right hand side of the equation, since it depends on the product of two distribution functions, With the intention of simplifying the structure of the collision term but at the same time retaining its basic properties, a simpler expression for the collision term was introduced in the literature, which is generically known as kinetic models. One of the oldest model, known as the BGK model was formulated independently by Bhatnagar, Gross and Krook and by Welander [4]. It may be written
 

{J { -

 

{J { -

 

{J {

J {

"

. {

(1.5)

Where v is generally regarded as the collision frequency, it does have a restricted functional dependence, i.e. it is proportional to density and may depend on temperature, but is assumed to be independent of the molecular velocity c. The local Maxwellian function " in the 5

equation means the equation remains a non linear integro-differential equation; the reason being " is a function of stream velocity and temperature T and they are obtained as integrals over f. In a neutral gas or plasma, particles move around with a variety of velocities, not only the absolute velocity changes, but also the direction. Although it is hard to say what velocity an individual particle may have, it is possible to use a statistical approach to characterize the velocity attributes. The mathematical description of this statistical approach is called the velocity distribution function. The integration over " and f must result in identical values of and T so that the collision term vanishes when moments are taken over the conserved quantities. The condition ensures that the BGK equation is consistent with the conservation equation. The BGK equation for a stationary homogeneous gas without an external force field follows as This transforms the conservation equation to the form of the Navier-Stokes equation, even though the numerical constants in the transport properties do not correspond to any of the molecular models. The BGK equation provides the correct collisionless or free molecular solution, since the form of collision term is immaterial. Obtaining the exact solution would therefore span the complete range of the Knudsen number, and it could be close to the extremes of this range, however the collision term would lead to an indeterminate error in the transition regime. Now in case of very strong shock waves the method leads to high asymmetric velocity and density profile. One of the main reasons for the failure of the BGK model is the upstream region of a very strong shock wave lies in the use of a collision frequency that is independent of f. The collision frequency is related to T through the BGK result, this is based on the near-equilibrium theory, it does not agree in regions of extreme non equilibrium near the leading edge of wave. However a BGK equation is less likely to have deleterious effect in problems that involve small disturbances and the boundary conditions prescribed are in terms of the equilibrium distribution. There is only slight variation of distribution function from the Maxwellian form independent of the Knudsen number. This leads to the linearized form of the Boltzmann and BGK equation and its mathematical simplicity is quite significant, the variations occurring in temperature and collision cross section are small and the accuracy of the molecular model is not important, in fact the results from Cercignani are for the BGK equation rather that full Boltzmann equation. In the case of non linear problems having large disturbances and complex physical effects an analytical solution cannot be used and it is out of the question, in this case we must resort to a numerical method. [1] B) Numerical Methods for transition regime flows: We know that the analytical methods most of the time does not lead to closed form solutions and most are dependent on numerical procedures for the final answer, while numerical method relies greatly on computation process from the onset. The analytical method is based on the Boltzmann equation which is the accepted mathematical model of a gas flow at molecular level, the numerical method is based directly on the simulation of the physics of the flow and it does not depend on a mathematical model. General difficulties with simulation methods are that they are not unique and there may be variants of a particular method. Successive application of a method by the same person can lead to different procedure being formed, even thought the definition of the methods remains same; this can cause many different methods coming up with different names and this can cause differences and difficulties with quality control. The first successful numerical solution 6
 

"

. {

(1.6)

of the Boltzmann equation was introduced on a series of papers by Nordsieck, Hicks and Yen between 1960 and 1970. Here we discuss the different types of methods used [1] 1) Direct Boltzmann CFD: The most direct numerical approach to the Boltzmann equation would be the application of conventional methods of computational fluid dynamics (CFD). In the case of a simple gas, the velocity distribution function is the only dependent variable and it can be represented in a finite difference or finite element form by its numerical value over a network of points. A major challenge is the number of points or elements that must be employed for this representation. Since the complication involved due to representation the direct solution of the Boltzmann equation have been restricted to simple flow geometries, monatomic gases and to moderate Mach number, even then there are problems related to the very large number of operations that are required evaluate the collision term. Here the integrals are replaced by summations in the discrete approximation and at each point in phase space the sum must be taken over all other velocities space points. The solutions have employed summation procedure that reduces the computational efforts associated with collision term [1]. The Boltzmann CFD method was applied to a 2 dimensional steady flow by Tcheremissine (1973), also Tcheremissine (1991) and Tan (1989) have suggested and tested an alternative to the Monte Carlo procedure for evaluating the collision integral where the Monte Carlo is a numerical tool to solve the Boltzmann equation based on the direct statistical simulation of the molecular processes described by the kinetic theory [5], the method reduces the computational load associated with collision term by stressing on the non equilibrium portion of the velocity distribution function. One of the main disadvantages of the Boltzmann equation CFD method is to specify a bounded grid in velocity space, this causes a overall load in the computation, and moreover any attempt to ease the computational load by applying location dependent procedure to velocity space tends to make the method even more difficult to apply [1]. 2) Deterministic simulations: The nature of gas is responsible for the mathematical difficulties associated with the Boltzmann equation, at the same time it allows the development of physically based simulation methods. In the case of a real gas, the direct simulation method is carried out by a large number of simulated molecules in a computer, and the number ranges from one hundred in early calculation to millions in some relatively new simulation. The position velocity components and internal state of each simulated molecules are stored in a computer and modified with time, as the molecules simultaneously flow through representative collisions and boundary interactions in simulated space. The time parameter in the simulation is related to the physical time in the real flow and flow calculation here are unsteady; although steady flow will be attained as time extends. A steady flow is achieved through real unsteady flow, there are minimal problems with boundary layers, also an initial estimate of the flow field is not necessary and there is not iteration process[1]. One of the first simulation methods was the Molecular dynamic (MD) method (Alder and Wainwright 1957), one of the main methods employed was a probabilistic procedure where the initial configuration of the molecules were set, but the calculation of the subsequent molecular motion including the collisions and boundary interactions are done by a deterministic 7

Procedure [1]. When the cross sections overlap a collision occurs and the computation time for a straight forward application of the method is proportional to the square of the number of simulations. A major challenge of this method is that for given molecular size, flow geometry and gas density the number of simulated molecules is not a free parameter. The number of molecule that are involved in a flow is the number of molecules within one cubic mean free path is given by


where J" is the standard number density. Now consider a MD simulation of a problem requiring the three dimensional flow field that extends to over 30 mean free paths in each direction and approx simulated molecules would be required at standard density, however at density of the order 100 times standard density the required number is reduced to the easily attained & .MD calculation with realistic molecular diameter are therefore restricted to dense gases and a number of MD application fall into this category. In the case of the Boltzmann equation its restricted to dilute gases and this requires the density to be no greater than twice the standard density. The MD method has been very useful in the simulation of dense gases and liquid, but it is inappropriate for dilute gases [1].

{J" J{$

(1.7)

3) Probabilistic simulation The first probabilistic simulation method was introduced by Haviland and Lavin and is best termed as the test particle Monte Carlo method [1]. The test particle method for collisionless flow is a logical method for dealing with complex flows involving multiple surface reflections. It becomes necessary to calculate the intermolecular collisions in transition regime in addition to the molecular surface interaction. This is possible only if a representation of the complete flow field is given, the distribution function is chosen for this representation and as in finite difference method it is stored in number of location in different phase space; the method has a disadvantage, since finite difference method takes an initial estimate of the distribution function over the whole flow field. In this case we consider large number of test particles with assumed distribution for computation of intermolecular collision. This is followed by an updated target distribution which is constructed from the history of the test and incident molecules. The process is repeated till there is no difference between the target and incident distributions. An alternate method to the test particle approach is to introduce a time variable and follow the trajectories of large number of simulated molecules simultaneously with a computer, this method of simulation is known as direct simulation Monte Carlo (DSMC) method; the probabilistic procedure depends on the dilute gas assumption. In the earlier paragraph we saw that the MD method can only be applied only to dense gas flows, while the DSMC method can be applied to only dilute gas assumption. The DSMC method was first introduced by Bird and first applied by Bird himself to a homogeneous gas relaxation problem. The Monte Carlo methods comprise that branch of experimental mathematics which is concerned with experiment on random numbers [Hammersley and Handcomb] [1]. The DSMC approximation is uncoupled over a small time interval or step of the molecular motion and intermolecular collision. All molecules are moved over the distance appropriate to the time step followed by calculation of representative set of intermolecular 8

collision that are appropriate to this interval. The time step when compared to the mean collision time should be small as long as this condition is satisfied the results are independent of its exact value. The probabilistic selection procedure for a set of collisions are based on the relation that have formed the Kinetic theory, because of this the method has the same limitation as Kinetic theory of gas which includes the Boltzmann equation. The DSMC method cannot be applied to dense gases or to highly ionized plasmas. The cell or spatial element is required only in physical space, while the velocity space information is already contained in the position and velocities of simulated molecules. The physical space model is used to choose the molecule for collision and for sampling the macroscopic flow properties. The main advantage being the symmetries in physical space which reduce the number of dimension of a cell network. The microscopic boundary condition is specified by reaction of the individual molecules that in terms of distribution function, this allows incorporation of complex physical effects like chemical reactions in the simulation. During the DSMC method the molecules which are simulated are represented by the correct physical size and their numbers are reduced to a manageable level by considering each molecule as a representing fixed number of real molecules. The macroscopic boundary condition is usually specified as uniform gas at zero time. The flow which is developed from this initial state with time in a physically realistic manner, that an iteration from an initial approximation to the flow. The procedures followed may be specified so that the computation time is directly proportional to the number of simulated molecules. The computational efficiency of the DSMC method is far greater that that of the MD method [1].

4) Discretization Methods The lattice gas cellular automata and similar methods have better computational efficiency that is even better than the DSMC method, but this is achieved at the cost of physical reality. These methods are more accurate in providing gas analogues rather that gas models. The name lattice gas is derived from where regular array of points or nodes into which physical spaces is discretized. In this procedure the time is discretized to uniform steps, the particle speed are restricted to one or just a few values and their direction are restricted to those of the lines that join adjacent nodes. In a fluid flow simulation its important to remember the symmetric requirements of the plane or two-dimensional lattice should be triangular rather that square, and the information of the state of each node is contained in a word with a length of the order of one byte [1]. Rules for the interaction have been developed such that the continuity and momentum equations are satisfied and the system behaves and exhibits fluid like properties. To represent the temperature there are certain difficulties, since the energy equation are not properly defined and the gas properties do not resemble those of any real gas. The use of plain lattice means that the gas as well as the flow is two dimensional, the 3 dimensional lattice have been developed and they require a word length or 2 to 3 bytes to describe each node The Cellular automata are a field of study in their own right and have provided an insight to the phenomena that involves the collective behavior of very large number of particles, but when applied to gas flows the level of physical realism is such that they are of little use in engineering studies [1]. 9

The discrete ordinate or discrete velocity method discretized the velocity space of the Boltzmann equation and replaces it by a set of non linear hyperbolic differential equation. The number of equation in this set is equal to the number of discrete velocities and the collision term involvers a double summation over the velocity point. The solution of this set is a formidable task and applications have been limited to simple geometries and simple molecular models [1].

Chapter 3
3.1

Application of Molecular gas dynamics:

Molecular dynamics (MD) is a scientific method in computation that has advanced tremendously with the growth of computer technology. Since its first application by Alder in 1959, MD has been widely applied in many fields like medicine where techniques have been used to model arterial flows in the human body [6], its been used in the field of materials where detailed study of gas flows in carbon nanotubes (CNT) and carbon nanotube junction (CNTJ) were done opening way for the study of reaction mixture flows in prospective nano-reactors [7], its also used in the field of electro mechanics and information technology [8]. In recent years there is an increase in interest in micro/nano-electro-mechanical system(MEMS/NEMS) and micro-chemical technology, and because of this MD simulation has of micro-/nano scale flows has become the new focus recently. One of the main advantages of the MD simulation over traditional continuum hydrodynamics is that MD simulation can trace the movement of each molecule in detail, therefore the statistical properties of the velocity and temperature can be used to explore the difficulties in present theories and discover new mechanism [9]. Limitation to the time scale and system size that can be probed with MD simulation is due to the computation power of current computers, example, for the study of nanofluids and stiction in MEMS devices, millions and even billions of atoms are required, as a result the computation time will be too long [10]. Most of the MD algorithms are based on the traditional architecture of central processing unit(CPU), but the development of CPU has shown sign of slowing down and its come to a point where its difficult for Moores law to sustain the demand for high computing, since its growing at a rate much higher that Moores law [9]. Moore's law describes a long-term trend in the history of computing hardware whereby the number of transistors that can be placed inexpensively on an integrated circuit doubles approximately every two years. Modern processors know as graphic processing unit (GPU) is 1-2 times higher in terms of performance that a CPU. The advantage of GPU computing over CPU is the high performance to price ratio, high computational intensity, lower power consumption etc and because of these advantages the GPU is normally employed in MD simulation. Over the years modern GPU for commodity PC hardware has evolved in a powerful programmable parallel streaming processor; for example the G70 Nvidias most recent GPU which can perform about 165 billion floating point multiplies per second (16 Gflops), compare this data with the 3 GHz Pentium 4 CPU, which can theoretically perform about 6 Gflops [10], this result shows the performance advantage the GPU has over the CPU. The Monte Carlo and lattice-Boltzmann model (LBM) have been simulated on a GPU and the experimental results have shown that the GPU based simulation is about three times faster that the CPU version, the GPU accelerated the computation of the LBM

10

and it was applied to a variety of fluid flow problem [10]. In their paper GPU accelerated molecular dynamics simulation of thermal conductivities Juekuan Yang & his team carried out test using a MD algorithm to calculate the thermal conductivities of solid argon, the main goal of the test was to reduce the total computation time of MD simulation at a very high performance/cost ratio with the introduction of the GPU algorithm. The simulation was carried out on a PC with an Intel Pentium 3.0 Ghz,1 G main memory, while the graphic chip consists of GeForce 7800 GTX with a 250 M video memory. Each of the simulation consists of 600,000 iteration (6ns) and the first 4 ns was used to attain the thermal equilibrium, heat flux and instance temperature was calculated in later 2 ns. Figure 3 shows the time in hours of the MD simulation running on both the CPU and GPU. The CPU algorithm was done in standard C and complied with optimization for speed, temperature reading was 30K during simulation. As seen in the graph, time consumption increases as number of atom increase in both the CPU and GPU. In figure 4 we can see a comparison of the GPU and CPU and we can see the speeding up of the GPU over the CPU, the speed factor increases as the system size increases and then it varies between 10 and 11. To attain these speeds, we have incorporated several optimization techniques into the GPU [10].

Figure 3

Figure 4

Cristina H. Amona & team showcases the versatility of the lattice Boltzmann method as a tool to simulate apparently different physical systems, they investigate the modeling of nanoscale transport phenomena for its application in information technology [8], and are developing enhanced rule-based computational framework which will create a new paradigm in overcoming physical and/or engineering limits in the nanoscale confined systems [8]. The fundamental scientific tools and numerical schemes in the nanoscale confined systems can be examined in conjunction with the establishment of molecular design criteria in nanotechnology (NT)/ information technology (IT) including nano lubrication, nano scale heat transfer, nano/micro-fluidics in lab on a chip, data storage systems and silicon-on-insulator(SOI) transistor technology systems [8]. In data storage area, we are aiming to develop an integrated simulation tool to assist in designing advanced systems such as heat-assisted magnetic recording (HAMR)( a technology that magnetically records data on high-stability media using laser thermal assistance to first heat the material [A].For example, in the headdisk interface (HDI) of hard disk drive (HDD) system, unlike continuum aerodynamics, we must incorporate several molecular parameters to describe the nanoscale air bearing. The conditions between the rarefied air and lubricant nanofilm must be carefully examined and incorporated, conventional engineering wisdom like no-slip boundary condition will fail, since the mean free path of the air { { is much larger that the spacing (h) between the slider and the lubricant surface resulting in high Knudsen number, Kn ( { {%{. In HAMR and SOI technology, nanoscale energy management plays an important role in the operational reliability. In HAMR system, a few nanometers sized hot spot is formed when a pico/femto seconds later pulse is incident on the disk. The subsequent energy transport from the hot-spot to the lubricant film and to 11

the air above the disk will influence the lubricant dynamics and the air bearing stability. Similarly, in SOI transistors, due to the low thermal conductivity of silicon dioxide there is an increased susceptibility to thermal damage and failure because of the generation of hot-spots near the drain section of the transistor. Therefore, a fundamental understanding of the sub-continuum heat conduction phenomena is critical to the design and operation of these systems. As sub-continuum heat conduction measurements are very difficult to perform, numerical simulations begin to play a critical role in thermal design of solid nanostructures. The Boltzmann transport equation (BTE) can be used to accurately simulate energy transport as long as the particle assumption for the heat carriers is valid. However, the BTE, owing to its phase space formulation, is computationally very intensive. This has led to the development of the lattice Boltzmann method (LBM) [8], which discretized the BTE, keeping its accuracy at a much lower computational expense. The LBM formulation of phonon will enhance our capability of modeling the sub-continuum heat conduction for complex geometries and will provide an accurate thermal management of the system [8] Accurate modeling of the rarefaction within the nanoscale gaseous lubricating films is required for the analysis of the HDI in HDD systems as the HDI spacing reduces to meet the requirement of high recording density [8]. The molecular rarefaction can be implemented via the BTE to systematically incorporate a slip flow phenomenon as a function of the Kn and the surface accommodation coefficient ( ) (defined as the fraction of molecules which are reflected diffusely). LBM could provide an efficient solution of linearized BTE with single relaxation time ( ) approximation and has a potential to hybridize with the molecular dynamics of the lubricant layer. Although LBM appears to be a natural numerical tool for studying high Kn flows, very little studies have been reported in conjunction with micro channel flows [8]. In their investigation, they develop a unified simulation tool for the nanoscale processes and for the rarefied gas dynamics and for the thermal phenomena in solids [8]. The formulation is done via a one particle distribution function { G G{ where x is the space coordinate, v is the velocity coordinate and t is time. The evolution of f obeys the Bhatnagar-Gross-Krook(BGK) equation(A simple expression which replaces the complicated nonlinear collision integral operator aimed at relinquishing most of the mathematical difficulty without spoiling the basic physics [11]) [8].
 { G { 

-G

 

{ G {- {

 G

{ G {

. { .

(1)

where F and are external force and equilibrium distribution function respectively. Its worth mentioning that although we are using the same equation structure to study a variety of physical phenomena, it is the different equilibrium statistic which causes entirely different behavior. In the state-of-the-art air bearing software, one obtains a rigorous solution of BGK equation for a simple geometry and cast it into the modified Reynolds equation (MRE) (Rarefied version of the Reynolds equation, the equation is simplified by the fact that the variation of density do not show up for slow motion in the steady state flow [13]) [8]. The finite element method with MRE is typically employed to examine the gas dynamics for the nanoscale confined complex geometries such as sliders or surface roughness. Likewise, a rigorous solution of BGK equation can also be obtained for thermal transport of energy carrier but only for simple geometries and that too at a high computational expense. A drastic simplification could occur when BGK equation is discretized in phase space to provide LBM, which enables us to avoid solving BTE and provides numerous advantages [8]. In this paper the team

12

has introduced a novel, unified LBM framework for high kn simulation descriptive for both nanoscale air breathing and thermal transport in solids. For air breathing, the BTE is discretized and the discrete particle distribution function { { which is the probability of finding a particle with velocity I at (x,t) defined at each lattice node are updated after each time step  The fluid density ( ) and velocity (u) are calculated by { { and u(x,t)= Unlike the air bearing, in the thermal transport in solids, we modify Eq (1) [8]. . -G . { -F - { { {. { { {. { { I

There v is group velocity of the energy carrier. The is given by the Bose-Einstein distribution (determines the statistical distribution of identical indistinguishable bosons over the energy states in thermal equilibrium [A])for photons and g is the photon generation rate due to external sources such as laser heating. To simulate thermal transport in semiconductors, specifically silicon, we have formulated the LBM for phonons in energy density instead of distribution function. We are using Debye solid model (for estimating the phonon contribution to the specific heat (heat capacity) in a solid [A]) to obtain phonon density of state and energy-temperature relationship. [8] The application of their model to the slip flow regime gives promising results for both velocity and pressure distributions. Hot-spots, critical for the operation and reliability of both HAMR and SOI devices, are simulated successfully via the LBM. The novelty of LBM lies in the fact that one framework can be applied to seemingly very different physical systems, e.g., flow characteristics in air bearing and thermal transport prediction in nanoscale solids, thus making our algorithm versatile. LBM can not only enhance accuracy and numerical efficiency but also provide a valuable numerical tool suitable to simulate IT systems which have multi-component and physics and involve multi-length and -time scales [8]. The Lattice Boltzmann Model is an alternative numerical method which was recently developed for studying the fluid flows and has been used to a wide variety of many general problems like turbulence [12], magneto hydrodynamics [12] and multi phase flow [12], the LBM has evolved from the lattice gas model (LGM), which was considered as a serious approach to fluid modeling about 15years ago and it can be considered as a simplification of the MD approach [6] which considers the motion of individual molecules which is quite complicated, while in LGM instead of considering the molecules a small number of fluid particles are taken and LGM is further restricted by considering the particles move at unit speed on the links of a regular underlying grid and limiting the number of particles allowed at each grid site. But there are a number of problems with the LGM technique which include lack of Galilean invariance (a principle of relativity which states that the fundamental laws of physics are the same in all inertial frames[weki]) and noisy simulation (a function that creates a divergence-free field) which require significant averaging to produce meaningful results [6]. In the case of the LBM particle distribution function, { { at point x at time t are confined to move synchronously on a regular lattice, the distribution function interact on the lattice in a way that conserves mass, momentum, isotropy and Galilean invariance. Here i indicate the lattice link the distribution function is on. The lattice used by the team is the D2Q9 and shown in Figure 5 [12].

Figure 5 [12] 13

The distribution function of the lattice is governed by the discrete Boltzmann equation { - C where
#

{.

{ {

{ {

{-

(i=0, 1, M)

(1.8)

is the collision operator and is given by Bhatnagar-Gross-Krook approximation as { { (1.9)

Where is the relaxation time and { { is the equilibrium value of the distribution function. With the help of LBM, observations are made to the change in velocity and sheer stress in a carotid artery (an artery that supplies the head and neck with oxygenated blood, it divides in the neck[A]) model during a simulated stenosis growth. The near wall shear stress in the unstenosed artery was found to be in agreement with literature values [12]. In this model they show regions of low velocity, rotational flow and low shear stress along parts of the walls of carotid artery that are prone to atherosclerosis and observations has been made which show atherosclerotic plaque buildup creates regions of flow which favour atherosclerotic progression [12]. Here the LBM uses a simplified kinetic equation to simulate fluid flow; in the simulation of transport of red blood cells the LBM has greater advantage over alternative numerical approaches since simulation of moving flows with elastic and moving boundary layer [12], steady and pulsating flow [12], particle suspension and flows with complex boundary layer [12] are possible. The blood is modeled as a Newtonian fluid [12] the stenosis(an abnormal narrowing in a blood vessel or other tubular organ or structure [A]) growth is implemented in a region of internal carotid artery which has low velocity flow and low wall shear stress apart from this the region is also one of the commonly prone regions to atherosclerotic progression. In Figure 6 we can see the carotid artery geometry they have used for the simulation [12], and Figure 7 describes the location of the stenosis growth [12].

Figure 6 [12]

Figure 7 [12]

Figure 7 describes the absolute velocity flow fields (VFF) on the left hand side and the shear stress on the right hand side during simulated stenosis growth in the carotid artery [12]. The unstenosed artery and stenosis increment are of the order 10, 12, 20, 25, 30 the primary region of interest is at the lower outer wall of the internal carotid artery (ICA). In Figure 8(a) we can see that low velocity flow just behind the growing stenosis, and the low near wall shear is also present especially along the upper edges of the stenosis. Also observed is a small region of slow rotational flow near the outer internal carotid artery (ICA) wall inside the large region of low velocity flow indicated by small shear, shown by an arrow in Figure 8(d) [12]. There is a large change in the carotid artery VFF once the stenosis edge penetrates into the central high velocity flow, this occurs around increment 15 and is seen in Figure 8(e) [12] and Figure 8(g) [12]. High velocity are exhibited in the central regions of the artery during maximal 14

stenosis growth particularly in upper part of the common carotid artery (CCA), the increase in velocity causes an increase in the near wall shear stress along the lower edge of the stenosis growth [12]. Regions of low velocity, rotational flow and low near wall shear are observed in areas of the unstenosed artery known to be susceptible to atherosclerosis. These regions persist during the simulation of stenosis growth as well as during the pulse cycle, suggesting that growing stenosis maintains conditions in the artery which can further promote their growth.

Figure 8 [12] In particular, a small region of rotational flow is observed just upstream of the upper edge of the implemented stenosis. This may increase the particle residency time for lipids and blood cells in this region and further promote stenosis progression. High shear along the wall of the stenosis is observed when the wall of the stenosis penetrates into the higher velocity central flow, a factor that may be relevant when studying the events leading to plaque rupture and ischaemic stroke [12]. These results show the promise of the LBM for arterial blood-flow simulation and in particular its possible application to the further study of the haemo dynamic influences on atherosclerotic progression and plaque rupture. Future directions for this work include a threedimensional implementation of the LBM. The local nature of the LBM also makes it ideal for parallel implementation enabling three-dimensional simulations to be performed [12]. In their paper, The lattice Boltzmann Equation for Modeling Arterial Flows: Review and Application [6] the team used LBM for the simulation of blood flow in artery, and they came to a conclusion that the main advantage of the LBM is its ability to handle complex boundary conditions such as those found on the endothelium, also we can incorporate suspended particles in 15

the flow which is required in the case if we need to model particles like red and white blood cells and also deposition and rupture of plaque during atherosclerosis. They also highlight that LBM can be applied to micro-scale flow phenomena in case large scale physiological flows, also highlighted is the accuracy of the LBM to simulate non stationary, oscillatory flows. Y. Y. Yan is his paper explains the computational simulation in biomimetics (which may be interpreted as abstraction of good design from nature) related fluid flow. He stress the idea about how taking ideas from nature can help improve technological designs; plants and animals interact very effectively with the environment by exchanging energies and mass flow across their cuticles of specific micro structure and functions to achieve energy balance and high efficiency [14]. In order to mimic these in technological design, the interaction between the surrounding environments should be better understood, their physical nature should be effectively modeled and simulated. Indeed computational modeling can certainly supply efficient numerical experiments to get the best or optimized approaches as long as the theoretical models can be developed [14]. Here they modeled flow relevant to biomimetics, a recent work in studying electroosmotic driving flow within the micro thin layer near an earth worm body surface. Its interesting to note that the variation of electroosmotic force causes two vortices formed at t=0 and it moves correspondingly along the earthworms body surface at 1 mm.J # within the micro thin liquid layer of 400 mm in thickness and shown in Figure9(Potential distribution) [14], Figure 10 (External applied field potential distribution) [14], Figure 11(Velocity and vertices distribution within the liquid micro layer) [14].

Figure 9 [14]

Figure 10 [14]

Figure 11[14] In general, at present two basic types of LBM model have formed the framework for LBM modeling of phase separation. The first is the model of Shan and Chen, in which a simple, effective interaction potential is proposed to describe the fluid-fluid interaction. In most approaches, interface formation is introduced phenomenological by modeling the Boltzmann collision operator to impose phase separation. The work by Shan and Chen has attempted to relate phase separation to microscopic interactions. The second approach is to incorporate the fluid-fluid interactions into a body force term in the Boltzmann equation. This LBM approach removes second order artifacts in the pressure tensor and is found to produce more realistic interfacial interactions [14]. In the conclusion the author stress the importance and advantages of the lattice Boltzmann method (LBM) for dealing with surface tension dominated liquid solid interface problems [14]. Hassan Sabzyan and Zahra Tavangar, did a detailed study of gas flows in carbon nanotube (CNT) and carbon nanotube junction (CNTJ) using molecular dynamic simulation [7]. Molecular transport through membranes at nana scale is known as nano fluid dynamics, this can open up ways to the study of reaction mixture flows in prospective 16

nano reactors [7]. A nano reactor is a nano sized container for chemical reactions, unlike bench top reactors or micro reactors, the reaction space inside a nano reactor strongly influences the movement and interactions among the molecules inside. As a result, the nanoreactor is not simply a holding vessel, but is a critical part of the chemical process. While nanoreactors are a relatively new material in science and engineering, many natural processes utilize nanoreactor. Some examples of these include cellular organelles and a variety of other organized biological micro phases whose clearly distinguish able structures support a cascade of complex bio chemical reactions [15]. Carbon nanotube (CNT), is the fifth state of carbon after diamond, graphite, amorphous carbon and fullerenes [7], and has received great attentions in basic and applied sciences in the past two decades. CNTs, can be defined as tube-shaped carbon structures with nanometer-size diameters [7], [16], which are close relatives of graphite. Geometrically, a singlewall CNT (SWCNT) [7], [16] can be considered as a cylindrically rolled up graphite sheet. Helicity (chirality) and diameter of a CNT are uniquely defined in terms of the n and m modules of the graphite sheet unit vectors, Figure 12 [7] shows different types of single wall carbon nano tubes formed by rolling up different (n, m) cuts of graphic sheets. Fluid flowing through CNT is fast and is somewhat similar to the fast flowing biological cellular channels; because of this property of CNT they have considerable importance in many biological and nano electromechanical process as well as in pharmaceutical industry. Fluids when confined in cylindrical pores behave like blood in vessels or ions in biological channels [7]. There are also changes in the behavior of fluids when confined to nano metric space like nano machines and nano reactors, an example to this is when we study the macroscopic properties of a fluid, we ignore the molecular structure and the walls and the fluid is simulated on the continuum is model. In the case of nano scale flows we will have to considered the microscopic properties of the fluid, now in the case of nanoscopic fluids the dynamics may vary with shape, size, molecular and bond structure of the fluid and wall. Therefore, dynamics of a specific fluid inside a specific nano-conduit with known size and shape may have characteristics not common with those of other fluids in the same or other type of nano-conduits, thus its important to study them specifically [7] Since its difficult to trace out the particles inside a nanopore or nanotube computational methods such as molecular dynamics (MD) or Monte Carlo (MC) simulation have to be used.

A. Lohrasebia,Y. Jamalic in their paper[16] uses molecular dynamics(MD) method in order to study the dynamics of rotary nanopump which consists of three coaxial carbon nanotube and a number of grapheme blades, Figure 13 and Figure 14 [16] shows the structure of the nanopump. The nanopump is inspired by the natural world, the protein motor, which generates mechanical motion from the chemical energy and plays an important role in all life processes [16]. The rotary nanomotor can be divided in to two categories, the first group consists of rotary nanomotor such as " # .  synthase or the bacterial flagella protein motor that produces the rotary motion from

17

[7]

the stored energy in the ion gradient between two sides of the motor [16] . The second group is the linear motor such as myosin and kinesin protein motors [16]. Taking inspiration from these protein motors, different types of nanomotor concepts have been developed and simulated by application of molecular dynamics (MD); in the nanomotor we use the single walled carbon nanotubes (SWCNT) [16].

Figure 13 [16] The atomic structure of the proposed nanopump of the authors consists of three sections. The first section is the shaft, which is made up of (5,5) capped nanotube with a length of 40 and a radius of 3.442 . The second section of the nanopump, named the rotor is made up of a (10,10) nanotube with the same shaft length and a radius of 6.9 . The third section of the nanopump is made of a (25,25) nanotube with a radius of 17.33 and is named the pump sleeve which is surrounds the rotor. For the computation three different types of rotors are used, two blade, four blade and six blade [16]. A deterministic MD simulation based on many body and two body, inter atomic potential are employed to model the dynamics of the nanopump. The MD code is a custom written FORTRAN code and the temperature control is implemented with the Nose-Hoover thermostat scheme [16] During the simulation, investigation of the various parameters such as temperature, number of blades was done. It was found that the pump can produce density gradient along its axis and for each temperature there is an optimal frequency that results in large amount of atomic gradient. Also they have propose an analytical solution to find the optimal frequency of the rotor for different gases as a function of temperature, their simulation also reveled that the number of blades does not have a significant effect in the pump capacity [16] we can see that there is not a lot of difference between the three blades and the number of atoms transmitted in a Figure 15 [16] where a neon atom versus blade number of the rotors T-300K and rotor frequency of #$ is plotted. The pump according to the authors for gas extraction/purification process and the productivity of the pump is related to the difference of molecular mass of mixture element [16]. In recent years, Micro/Nano electro mechanical systems (MEMS/NEMS) have been rapidly developed for important applications in navigation, spacecraft and industry. Microscale flow system have been developed as an important part of MEMS/NEMS [17], we know the characteristics of these micro scale flows differ greatly from those of macroscale flow. For example at normal temperature and pressure velocity slip and temperature jumps which are called rarefied gas effects occur on the wall surface in microchannels [17]. Rarefied gas flows and microscale gas flows also exhibit many other similar phenomena [17] and previous works have shown that traditional simulation methods and analysis methods used for rarefied gas flows are effective for analyzing most microscale gas flows. Various studies have shown the similarity between microscale gas flows and macroscale rarefied gas flows [17]. 18

Figure 15 [16] The Knudsen number of a micro gas flow may be of the same magnitude as that of a rarefied gas flow, they actually come from different phenomena. In micro channel, large Knudsen number are caused by the small characteristic length, while in rarefied gas flows, the large Knudsen number is due to the large molecular mean free path. Therefore the condition occurs due to the different mechanism rather that their similar phenomena. Wang and Li reported that similarity holds only if the gas can be treated as an ideal gas. They then studied the fluid characteristics of high Knudsen number, high density gas flow in micro- and nanochannels with a consistent Boltzmann algorithm (CBA) and the Enskog simulation Monte Carlo (ESMC) method [18]. These numerical results showed that similarity broke down at high gas densities. However, neither the CBA nor ESMC methods are completely accurate for these flows. The CBA method changes the gas transport coefficients from real values at high densities. The ESMC method is hardly able to simulate the van der Waals force effects on the flows. Thus, a new efficient numerical method for the high Knudsen number, high density gas flows is urgently necessary. In their paper Moran, Xudong, Zhixin performed analyses and simulation of gas flows in micro and nanostructure channels, also the gas flowing through the micro/nano channels have conditions similar to that of rarefied gas flows. They then apply the Monte Carlo method to provide correct predictions of high Knudsen number, high density gas flows. The direct simulation Monte Carlo (DSMC) method is a molecular based statistical simulation method for rarefied gas flows introduced by Bird [17]. The method numerically solves the dynamics equations for the gas flow using thousands of simulated molecules with each molecules simulated molecule represents a large number of real molecules. Assuming molecular chaos and a rarefied gas, only 19

[16]

binary collisions need to be considered, so the molecular motion and the collisions are uncoupled if the computational time step is smaller than the physical collision time. Interactions with boundary and with other molecules conserve both momentum and energy. The macroscopic flow characteristics are obtained by statically sampling the molecular properties in each cell. At the start of the calculation the simulated particles are uniformly distributed in the cells, then in each time step all the particles move according to their individual velocities, interact with the boundaries and are then indexed. A number of collision pairs are selected in each cell using the no time counter (NTC) method for the collision calculation. These steps are repeated with increased sample size until the statistical errors are small. The DSMC method can simulate non equilibrium and unsteady gas flows. Steady state flow field is obtained with a sufficiently long simulation time [17]. The variable hard sphere (VHS) model incorporates the hard sphere scattering law for collisions and treats the molecular cross-sections as functions of the relative translational energy during the collision. In the VHS model, the gas molecules are actually treated as hard spheres with only a repelling force, which is consistent with the perfect gas assumption. The time step used in DSMC method should be less than the mean collision time and the cell (or sub cell) size should be less than the mean free path in the simulated situation. Violation of this condition may produce solutions that are not physically realistic. The wall temperature was assumed to be equal [17]. Now when a dense gas flow has two distinctive characteristics, we have to analysis it differently from rarefied gas flows. In this case the collisions will be much more frequent and the van der Waal forces cant not be ignored. In their paper [A consistent Boltzmann algorithm] Alexander et al developed a consistent Boltzmann algorithm (CBA) to expand the DSMC method to dense gases and even liquids by introducing an additional displacement after the molecular collisions. This model converges with the properties described by the van der Waals equation instead of by the equation of state (EOS) of a prefect gas. The other method developed was based on the Enskog dense gas theory. The Enskog equation was developed for hard spheres to incorporate finite-density effects, the main changes were in the finite distance between the centers of a colliding pair and the increased collision frequency due to excluded volume effect [17]. It was further developed to an Enskog simulation Monte Carlo (ESMC) method, this is basically an extend version of Birds DSMC [17] for a hard sphere fluid at finite densities. [17]. In their paper Moran, Xudong, Zhixin have used a generalized Enskog Monte Carlo method (GEMC) which was developed by Wang and Li [17]. In this method the Lennard-Jones (LJ) potential is applied between the molecules and a generalized collision model introduced into the Monte Carlo method, also in this method the finite density effects are also considered which affects the molecular collision rate and transport properties to obtain an equation of state for nonideal gases. In actual force between two gas molecules is repulsive at small distances and weakly attractive at large distances. This behavior is most simply described by the Lennard-Jones potential [17] {J{ @
 #$

(2)

Where denotes the low velocity diameter and is the depth of the potential which are constant characteristic of the chemical species of the colliding molecules and r is the intermolecular separation. This potential has been found to be adequate for a number of nonpolar molecules. 20

Many efforts have been made to establish collision models to include the Lennard-Jones potential in the molecular interaction process [17] and these models have defined the total collision cross section as
  

(2.1)

Where

is the total collision cross section,

denotes the relative translational energy, the are determined from the transport

parameters

are related to the Lennard-Jones potential and

property data, depending on whether the interaction is between like or unlike molecules. The coefficients of viscosity and self-diffusion of a simple gas to the first approximation are expressed as functions of temperature [17] and is given by
' % {
{



(2.2)
{
{

#
{$ ${

{$



(2.3)
{# #{

Where m is the particle mass, k is the Boltzmann constant, n is the number density and

and

are integrals for calculating the transport coefficients for the Lennard-Jones potential. For the L-J gas model with a total collision cross section given in equation 2 the self diffusion and viscosity integral are given by
{# #{ {$ ${ { { # #{

{ .
${

(2.4)


#{{

{ .

(2.5)

Where denotes the scattering coefficient for a soft- sphere model, denotes the gamma function.

IJ { {

Based on the Enskog equation for dense gases when a gas is so dense that the co volume of the molecules is comparable with the total system volume, the molecules can no longer be treated as point particles. Therefore the common position of two colliding molecules in the Boltzmann equation should be replaced by the actual position of the centers of two tangent spheres. The collision frequency is influenced by the co relational effects that depend on the density at the point of contact. A modified higher scattering probability due to the reduced volume occupied by molecules is [17]  { . J
%

{

(2.6)

However, the scattering probability is lowered again by the particles screening each other. A particle might not be available for scattering with another particle because there might be a third particle in between. This effect leads to a reduction of the scattering probability by a factor ( . % {. With this factor, the modified scattering probability is   (2.7) # ## , this result can only be trusted for low order of n, since for particles Where { {
# $

21

configurations have not been considered [17], the expression up to the third order is % { { % % $(2.8) In the standard Enskog theory, the pressure in a dense gas is p= J [1+ { (2.9) but Enskog preferred a different procedure based on the close relation between ( { and the compressibility [17]. In his observation he note that if the hard sphere molecules are surrounded by weak attractive field of force, the equation of state would be modified to the following form. -I
$

where I denotes the strength of the attraction, which is independent of the temperature and dependent on the gas properties [17]. I where R denotes the gas constant, pressure.
$ &

J { -

(3)

(3.1)

denotes the critical temperature and J denotes the critical

Thus the Generalized Enskog Monte Carlo method GEMC method solves the Enskog equation for a dense gas statically while keeping the gas transport properties in good agreement with experimental data[17] . The transport coefficient viscosity obtained from this method is compared with predictions from other methods and experimental data given in Figure 16 [17] which shows the viscosity change with temperature at low or moderate gas densities. GEMC method gives much better agreement with experimental data at both lower and higher temperatures than the Boltzmann theory or the viscositytemperature power law used in the variable hard sphere (VHS) model in the DSMC or ESMC methods. The viscosity changes with density below 150 x ' Pa pressures are shown in Figure17 [17]. The GEMC predictions agrees well with the experimental data and the Enskog theory, while the CBA and DSMC methods deviate from the experimental data at high gas densities. Therefore, the GEMC method gives the best agreements with experimental data over a large range of temperatures and

Figure 17 [17] Figure 16 [17] Densities. When the gas is treated as a perfect gas, flows at different scales will be the same. The analytically result was numerically validated by the DSMC simulation in the variable hard sphere model [17]. The physical model is shown in Figure 18 [17], it consists of a channel aspect ratio set at 5 in all the cases, the computational grid contained rectangular cells (100 x 60) with four subcells (2 x 2) per cell, the working fluid used here was nitrogen with the properties given in Table 1 [17] and in the four subsonic channel flows Table 2 [17]. The channel height H is varied from one meter to ten nanometers. The free stream temperature, T and the temperature of 22

both walls were set at 300K. The Knudsen number and Mach number of the incoming gas flow were unity and .057 for all the cases, the number of molecules used in the simulation was ' with over times steps for each case [17]. A comparison of the x direction velocity and temperature at the inlet and outlet are compared in Figure 19 [17] and Figure 20 [17]. The rarefied gas flow at macroscale and the dense gas flow at microscale both have the same velocity slip and temperature jumps as long as the Knudsen number are equal. The temperature and velocity profiles were the same for different scales with the only difference in curves caused by statistical fluctuations.

Figure 18 [17] Table 3 [17] gives us the conditions for the three cases used in the study of the gas density on the subsonic flow in micro and nanochannels. The aspect ratio L/H was 5.0 for all the three cases with uniform rectangular cells (100 x 60) used in the analyses. The free stream velocity and the temperature were imposed as the boundary conditions at the inlet, and the temperature of both the walls were the same as the free stream gas temperature. Table.1 Properties of $ { { m(kg) $ #" 2 273 0.74 4.640 0 Figure 21 [17] and Figure 22 [17] gives us the GEMC results for the velocity and temperature profiles at the inlet and outlet for various channel size and Kn=0.05. The DSMC results with the perfect gas assumption are also plotted [17]. The results show that when the gas density is not high the GEMC results almost overlap the DSMC results with the fluctuations which come from statistical variations, when the gas density is little high the perfect gas assumption breaks down and GEMC result begins to depart from the DSMC result, and when the density increases to very high value the deviation between GEMC result and DSMC results increase significantly. From these results it indicates to us that when the density is larger than the critical density the denseness effect on the flow and heat transfer characteristics must be considered. Table. 2 Simulation condition for subsonic channel flow Case H(m) J 1 1 101,133 1,011,050 1.290 # % $# 2 101,253 1,005,050 10 1.290 $& 3 101,552 1,010,050 10 1.290 4 101,329 1,010,050 10 1.290 $

23

Figure 19 [17] inlet velocity

Figure 19 [17] outlet velocity

The theoretical and numerical analyses of micro and nanoscale gas flow show that, the microscale gas flow are similar to the normal scale rarefied gas flows only when the gas is a perfect gas If the gas is dense gas then the density effects the gas characteristics and the two different scales flows cannot be equal. The analytical results were validated by numerical calculation, the dense gas flow was simulated using a generalized Enskog Monte Carlo(GEMCS)method which considers both the height density effects on the collision rate and the molecular repulsive and attractive interactions for a Lennard-Jones fluid. The simulation results show that when the gas density is higher that the critical density the velocity and temperature fields differ from the predictions of the DSMC methods with large differences at very high densities.

Figure 20 inlet temperature profile [17]

Figure 20 outlet temperature profile[17]

Table 3 [17] Simulation conditions for density effects Cases H( ) J 1 1 1.186 2.590 $' $ 2 0.1 11.88 2.590 3 0.01 118.7 2.590 $

"

57,042 57,117 99,687

500,000 301,050 257,050

24

Figure 21 inlet velocity distribution kn=0.05

Figure 21 inlet velocity distribution kn=0.05

Figure 22 inlet tempe kn=0.05

Figure 22 outlet temp kn=0.05

Chapter 4
4.1 Conclusion: The work presented in this dissertation has highlighted many important aspects of molecular gas dynamics and describes the mathematical model at this level which is give by the Boltzmann equation which is a powerful tool for analyzing the transport phenomena that involves the density and temperature gradient. In this dissertation its shows the different approaches used for solving the Boltzmann equation and the different applications where the molecular gas dynamics simulation are used. The first part of the report consists of the Chapter 1-introduction,where a clear explanation was made about the difference between the macroscopic level and microscopic level, a comparison was made between the Navier-Stokes equation and Boltzmann equation and its validity to a given flow was described with the help of a dimensionless number know as the Knudsen number. As the Knudsen number increased the validity of the Navier-Stokes equation failed and the Boltzmann equation becomes valid and as the Knudsen number increases the region of free molecule limit is reached where the collisionless Boltzmann equation is applied. The general rule is that for the Navier-Stokes equation to be valid the Knudsen number should be less than 0.1 In chapter 2 the brief explanation is given to the different numerical schemes that are used in solving the Boltzmann equation, G.A Bird in his well know book distinguishes between the 25

analytical and numerical methods to solve the Boltzmann equation. In the analytical method the different methods are the moment method and the model kinetic method and a detailed analysis of this methods are given in section 2.2 A. The second group, the numerical method relies a lot on computation right from the start; the group is further divided into deterministic and probabilistic simulation, direct Boltzmann CFD and discretization methods. Due to the mathematical difficulty associated with the full Boltzmann equation, its impossible to find a direct approach that would lead to an exact closed form solution and in cases where flow involves chemical reactions, thermal radiation there is difficulty even in formulating the Boltzmann equation, this has lead to an indirect approach for solving the equation and many of the methods used involve a degree of approximation. A detailed investigation on the different numerical schemes to solve the Boltzmann equation is given in section 2.2B onwards. Chapter 3 is all about the application of molecular gas dynamics is different fields, here a detailed explanation is given of the different application of MD simulation in different fields, for example the study the gas flow in carbon nanotube (CNT) and carbon nano tube junction, CNTJ, its been used in field of medicine where detailed study of red blood cells have been conducted and also been used in study of micro/nano electro mechanical systems. 4.2 The Future Computer simulation in general and molecular dynamics (MD) in particular, represents a new scientific methodology. Instead of adopting the traditional theoretical practices of constructing layers upon layer of assumption and approximation this modern alternative attacks the original problem in all its detail. The Molecular dynamics (MD) field is still comparatively young; it has grown tremendously in the last few years. The phenomena that are primarily quantum mechanical in nature still presents conceptual and technical obstacles, but as classical problems are concerned the simulation approach is advancing as rapidly as computer technology can go, remarkable results have been obtained with the help of MD simulation and the results obtained are in good agreement with experimental data But another question has to be answered, to what extent can simulations replace experiments? Will undeveloped mathematical tools and new concepts ever replace the information obtainable by computer simulation, or whether the simulation is the solution? Whether computer modeling will become an integral part of theoretical science, or whether it will continue to exist independently, is also a big unknown. After all, theory, as we know it, has not been around for very long. In a more general sense, this is already happening in engineering fields as we have seem in chapter 2 where the application of MD simulation has been applied from human body to the Micro electromechanical devices to the space application [2]. But one of the main reasons its growth has been effected is due to computer technology. Most of the MD algorithms are based on the traditional architecture of central processing unit(CPU), but the development of CPU has shown sign of slowing down and its come to a point where its difficult for Moores law to sustain the demand for high computing, since its growing at a rate much higher that Moores law [9]. In their paper [19] performed the computation of gas flow in micro and nano channels and the simulation was performed on 20 dual core Xeon 5160 3Hgz processor and the computation time for the problem was around 24 hours. But with modern use of GPU process there is change happening where simulation is happening on simple lap. But with advances in new processors like GPU and parallel computing (which is a 26

form of computation in which many calculations are carried out simultaneously, operating on the principle that large problems can often be divided into smaller ones, which are then solved concurrently "in parallel") the future look promising and there is lot of potential to be unlocked in field of Molecular Gas Dynamics [20].

References
1. G.A Bird Molecular gas dynamics and the direct simulation of gas flows 2. Benjamin James Evans (2008) Finite Element Solution of the Boltzmann Equation for Rarefied Macroscopic Gas Flows, Swansea University 3. V.V. Aristov- Methods of direct solving the Boltzmann equation and study of non equilibrium flows

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Internet Resource:A) www.wikipedia.org

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