Evaluation of the Performance of the Hybrid Lattice Boltzmann Based Numerical Flux

NASA Astrophysics Data System (ADS)

Zheng, H. W.; Shu, C.

2016-06-01

It is well known that the numerical scheme is a key factor to the stability and accuracy of a Navier-Stokes solver. Recently, a new hybrid lattice Boltzmann numerical flux (HLBFS) is developed by Shu's group. It combines two different LBFS schemes by a switch function. It solves the Boltzmann equation instead of the Euler equation. In this article, the main object is to evaluate the ability of this HLBFS scheme by our in-house cell centered hybrid mesh based Navier-Stokes code. Its performance is examined by several widely-used bench-mark test cases. The comparisons on results between calculation and experiment are conducted. They show that the scheme can capture the shock wave as well as the resolving of boundary layer.

A resonance shift prediction based on the Boltzmann-Ehrenfest principle for cylindrical cavities with a rigid sphere.

PubMed

Santillan, Arturo O; Cutanda-Henríquez, Vicente

2008-11-01

An investigation on the resonance frequency shift for a plane-wave mode in a cylindrical cavity produced by a rigid sphere is reported in this paper. This change of the resonance frequency has been previously considered as a cause of oscillational instabilities in single-mode acoustic levitation devices. It is shown that the use of the Boltzmann-Ehrenfest principle of adiabatic invariance allows the derivation of an expression for the resonance frequency shift in a simpler and more direct way than a method based on a Green's function reported in literature. The position of the sphere can be any point along the axis of the cavity. Obtained predictions of the resonance frequency shift with the deduced equation agree quite well with numerical simulations based on the boundary element method. The results are also confirmed by experiments. The equation derived from the Boltzmann-Ehrenfest principle appears to be more general, and for large spheres, it gives a better approximation than the equation previously reported.

Boltzmann equation and hydrodynamics beyond Navier-Stokes.

PubMed

Bobylev, A V

2018-04-28

We consider in this paper the problem of derivation and regularization of higher (in Knudsen number) equations of hydrodynamics. The author's approach based on successive changes of hydrodynamic variables is presented in more detail for the Burnett level. The complete theory is briefly discussed for the linearized Boltzmann equation. It is shown that the best results in this case can be obtained by using the 'diagonal' equations of hydrodynamics. Rigorous estimates of accuracy of the Navier-Stokes and Burnett approximations are also presented.This article is part of the theme issue 'Hilbert's sixth problem'. © 2018 The Author(s).

L{sup 2}-stability of the Vlasov-Maxwell-Boltzmann system near global Maxwellians

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ha, Seung-Yeal, E-mail: syha@snu.ac.kr; Xiao, Qinghua, E-mail: pdexqh@hotmail.com; Xiong, Linjie, E-mail: xlj@whu.edu.cn

2013-12-15

We present a L{sup 2}-stability theory of the Vlasov-Maxwell-Boltzmann system for the two-species collisional plasma. We show that in a perturbative regime of a global Maxwellian, the L{sup 2}-distance between two strong solutions can be controlled by that between initial data in a Lipschitz manner. Our stability result extends earlier results [Ha, S.-Y. and Xiao, Q.-H., “A revisiting to the L{sup 2}-stability theory of the Boltzmann equation near global Maxwellians,” (submitted) and Ha, S.-Y., Yang, X.-F., and Yun, S.-B., “L{sup 2} stability theory of the Boltzmann equation near a global Maxwellian,” Arch. Ration. Mech. Anal. 197, 657–688 (2010)] on themore » L{sup 2}-stability of the Boltzmann equation to the Boltzmann equation coupled with self-consistent external forces. As a direct application of our stability result, we show that classical solutions in Duan et al. [“Optimal large-time behavior of the Vlasov-Maxwell-Boltzmann system in the whole space,” Commun. Pure Appl. Math. 24, 1497–1546 (2011)] and Guo [“The Vlasov-Maxwell-Boltzmann system near Maxwellians,” Invent. Math. 153(3), 593–630 (2003)] satisfy a uniform L{sup 2}-stability estimate. This is the first result on the L{sup 2}-stability of the Boltzmann equation coupled with self-consistent field equations in three dimensions.« less

Finite-volume method with lattice Boltzmann flux scheme for incompressible porous media flow at the representative-elementary-volume scale.

PubMed

Hu, Yang; Li, Decai; Shu, Shi; Niu, Xiaodong

2016-02-01

Based on the Darcy-Brinkman-Forchheimer equation, a finite-volume computational model with lattice Boltzmann flux scheme is proposed for incompressible porous media flow in this paper. The fluxes across the cell interface are calculated by reconstructing the local solution of the generalized lattice Boltzmann equation for porous media flow. The time-scaled midpoint integration rule is adopted to discretize the governing equation, which makes the time step become limited by the Courant-Friedricks-Lewy condition. The force term which evaluates the effect of the porous medium is added to the discretized governing equation directly. The numerical simulations of the steady Poiseuille flow, the unsteady Womersley flow, the circular Couette flow, and the lid-driven flow are carried out to verify the present computational model. The obtained results show good agreement with the analytical, finite-difference, and/or previously published solutions.

A conservative spectral method for the Boltzmann equation with anisotropic scattering and the grazing collisions limit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gamba, Irene M.; ICES, The University of Texas at Austin, 201 E. 24th St., Stop C0200, Austin, TX 78712; Haack, Jeffrey R.

2014-08-01

We present the formulation of a conservative spectral method for the Boltzmann collision operator with anisotropic scattering cross-sections. The method is an extension of the conservative spectral method of Gamba and Tharkabhushanam [17,18], which uses the weak form of the collision operator to represent the collisional term as a weighted convolution in Fourier space. The method is tested by computing the collision operator with a suitably cut-off angular cross section and comparing the results with the solution of the Landau equation. We analytically study the convergence rate of the Fourier transformed Boltzmann collision operator in the grazing collisions limit tomore » the Fourier transformed Landau collision operator under the assumption of some regularity and decay conditions of the solution to the Boltzmann equation. Our results show that the angular singularity which corresponds to the Rutherford scattering cross section is the critical singularity for which a grazing collision limit exists for the Boltzmann operator. Additionally, we numerically study the differences between homogeneous solutions of the Boltzmann equation with the Rutherford scattering cross section and an artificial cross section, which give convergence to solutions of the Landau equation at different asymptotic rates. We numerically show the rate of the approximation as well as the consequences for the rate of entropy decay for homogeneous solutions of the Boltzmann equation and Landau equation.« less

Linearized lattice Boltzmann method for micro- and nanoscale flow and heat transfer.

PubMed

Shi, Yong; Yap, Ying Wan; Sader, John E

2015-07-01

Ability to characterize the heat transfer in flowing gases is important for a wide range of applications involving micro- and nanoscale devices. Gas flows away from the continuum limit can be captured using the Boltzmann equation, whose analytical solution poses a formidable challenge. An efficient and accurate numerical simulation of the Boltzmann equation is thus highly desirable. In this article, the linearized Boltzmann Bhatnagar-Gross-Krook equation is used to develop a hierarchy of thermal lattice Boltzmann (LB) models based on half-space Gaussian-Hermite (GH) quadrature ranging from low to high algebraic precision, using double distribution functions. Simplified versions of the LB models in the continuum limit are also derived, and are shown to be consistent with existing thermal LB models for noncontinuum heat transfer reported in the literature. Accuracy of the proposed LB hierarchy is assessed by simulating thermal Couette flows for a wide range of Knudsen numbers. Effects of the underlying quadrature schemes (half-space GH vs full-space GH) and continuum-limit simplifications on computational accuracy are also elaborated. The numerical findings in this article provide direct evidence of improved computational capability of the proposed LB models for modeling noncontinuum flows and heat transfer at small length scales.

Maxwell iteration for the lattice Boltzmann method with diffusive scaling

NASA Astrophysics Data System (ADS)

Zhao, Weifeng; Yong, Wen-An

2017-03-01

In this work, we present an alternative derivation of the Navier-Stokes equations from Bhatnagar-Gross-Krook models of the lattice Boltzmann method with diffusive scaling. This derivation is based on the Maxwell iteration and can expose certain important features of the lattice Boltzmann solutions. Moreover, it will be seen to be much more straightforward and logically clearer than the existing approaches including the Chapman-Enskog expansion.

Non-Boltzmann Modeling for Air Shock-Layer Radiation at Lunar-Return Conditions

NASA Technical Reports Server (NTRS)

Johnston, Christopher O.; Hollis, Brian R.; Sutton, Kenneth

2008-01-01

This paper investigates the non-Boltzmann modeling of the radiating atomic and molecular electronic states present in lunar-return shock-layers. The Master Equation is derived for a general atom or molecule while accounting for a variety of excitation and de-excitation mechanisms. A new set of electronic-impact excitation rates is compiled for N, O, and N2+, which are the main radiating species for most lunar-return shock-layers. Based on these new rates, a novel approach of curve-fitting the non-Boltzmann populations of the radiating atomic and molecular states is developed. This new approach provides a simple and accurate method for calculating the atomic and molecular non-Boltzmann populations while avoiding the matrix inversion procedure required for the detailed solution of the Master Equation. The radiative flux values predicted by the present detailed non-Boltzmann model and the approximate curve-fitting approach are shown to agree within 5% for the Fire 1634 s case.

Lattice Boltzmann model for simulation of magnetohydrodynamics

NASA Technical Reports Server (NTRS)

Chen, Shiyi; Chen, Hudong; Martinez, Daniel; Matthaeus, William

1991-01-01

A numerical method, based on a discrete Boltzmann equation, is presented for solving the equations of magnetohydrodynamics (MHD). The algorithm provides advantages similar to the cellular automaton method in that it is local and easily adapted to parallel computing environments. Because of much lower noise levels and less stringent requirements on lattice size, the method appears to be more competitive with traditional solution methods. Examples show that the model accurately reproduces both linear and nonlinear MHD phenomena.

Boltzmann equations for a binary one-dimensional ideal gas.

PubMed

Boozer, A D

2011-09-01

We consider a time-reversal invariant dynamical model of a binary ideal gas of N molecules in one spatial dimension. By making time-asymmetric assumptions about the behavior of the gas, we derive Boltzmann and anti-Boltzmann equations that describe the evolution of the single-molecule velocity distribution functions for an ensemble of such systems. We show that for a special class of initial states of the ensemble one can obtain an exact expression for the N-molecule velocity distribution function, and we use this expression to rigorously prove that the time-asymmetric assumptions needed to derive the Boltzmann and anti-Boltzmann equations hold in the limit of large N. Our results clarify some subtle issues regarding the origin of the time asymmetry of Boltzmann's H theorem.

CMB spectral distortions as solutions to the Boltzmann equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ota, Atsuhisa, E-mail: a.ota@th.phys.titech.ac.jp

2017-01-01

We propose to re-interpret the cosmic microwave background spectral distortions as solutions to the Boltzmann equation. This approach makes it possible to solve the second order Boltzmann equation explicitly, with the spectral y distortion and the momentum independent second order temperature perturbation, while generation of μ distortion cannot be explained even at second order in this framework. We also extend our method to higher order Boltzmann equations systematically and find new type spectral distortions, assuming that the collision term is linear in the photon distribution functions, namely, in the Thomson scattering limit. As an example, we concretely construct solutions tomore » the cubic order Boltzmann equation and show that the equations are closed with additional three parameters composed of a cubic order temperature perturbation and two cubic order spectral distortions. The linear Sunyaev-Zel'dovich effect whose momentum dependence is different from the usual y distortion is also discussed in the presence of the next leading order Kompaneets terms, and we show that higher order spectral distortions are also generated as a result of the diffusion process in a framework of higher order Boltzmann equations. The method may be applicable to a wider class of problems and has potential to give a general prescription to non-equilibrium physics.« less

A fast iterative scheme for the linearized Boltzmann equation

NASA Astrophysics Data System (ADS)

Wu, Lei; Zhang, Jun; Liu, Haihu; Zhang, Yonghao; Reese, Jason M.

2017-06-01

Iterative schemes to find steady-state solutions to the Boltzmann equation are efficient for highly rarefied gas flows, but can be very slow to converge in the near-continuum flow regime. In this paper, a synthetic iterative scheme is developed to speed up the solution of the linearized Boltzmann equation by penalizing the collision operator L into the form L = (L + Nδh) - Nδh, where δ is the gas rarefaction parameter, h is the velocity distribution function, and N is a tuning parameter controlling the convergence rate. The velocity distribution function is first solved by the conventional iterative scheme, then it is corrected such that the macroscopic flow velocity is governed by a diffusion-type equation that is asymptotic-preserving into the Navier-Stokes limit. The efficiency of this new scheme is assessed by calculating the eigenvalue of the iteration, as well as solving for Poiseuille and thermal transpiration flows. We find that the fastest convergence of our synthetic scheme for the linearized Boltzmann equation is achieved when Nδ is close to the average collision frequency. The synthetic iterative scheme is significantly faster than the conventional iterative scheme in both the transition and the near-continuum gas flow regimes. Moreover, due to its asymptotic-preserving properties, the synthetic iterative scheme does not need high spatial resolution in the near-continuum flow regime, which makes it even faster than the conventional iterative scheme. Using this synthetic scheme, with the fast spectral approximation of the linearized Boltzmann collision operator, Poiseuille and thermal transpiration flows between two parallel plates, through channels of circular/rectangular cross sections and various porous media are calculated over the whole range of gas rarefaction. Finally, the flow of a Ne-Ar gas mixture is solved based on the linearized Boltzmann equation with the Lennard-Jones intermolecular potential for the first time, and the difference between these results and those using the hard-sphere potential is discussed.

Electrostatic forces in the Poisson-Boltzmann systems

NASA Astrophysics Data System (ADS)

Xiao, Li; Cai, Qin; Ye, Xiang; Wang, Jun; Luo, Ray

2013-09-01

Continuum modeling of electrostatic interactions based upon numerical solutions of the Poisson-Boltzmann equation has been widely used in structural and functional analyses of biomolecules. A limitation of the numerical strategies is that it is conceptually difficult to incorporate these types of models into molecular mechanics simulations, mainly because of the issue in assigning atomic forces. In this theoretical study, we first derived the Maxwell stress tensor for molecular systems obeying the full nonlinear Poisson-Boltzmann equation. We further derived formulations of analytical electrostatic forces given the Maxwell stress tensor and discussed the relations of the formulations with those published in the literature. We showed that the formulations derived from the Maxwell stress tensor require a weaker condition for its validity, applicable to nonlinear Poisson-Boltzmann systems with a finite number of singularities such as atomic point charges and the existence of discontinuous dielectric as in the widely used classical piece-wise constant dielectric models.

A discontinuous Poisson-Boltzmann equation with interfacial jump: homogenisation and residual error estimate.

PubMed

Fellner, Klemens; Kovtunenko, Victor A

2016-01-01

A nonlinear Poisson-Boltzmann equation with inhomogeneous Robin type boundary conditions at the interface between two materials is investigated. The model describes the electrostatic potential generated by a vector of ion concentrations in a periodic multiphase medium with dilute solid particles. The key issue stems from interfacial jumps, which necessitate discontinuous solutions to the problem. Based on variational techniques, we derive the homogenisation of the discontinuous problem and establish a rigorous residual error estimate up to the first-order correction.

Properties of the Boltzmann equation in the classical approximation

DOE PAGES

Epelbaum, Thomas; Gelis, François; Tanji, Naoto; ...

2014-12-30

We examine the Boltzmann equation with elastic point-like scalar interactions in two different versions of the the classical approximation. Although solving numerically the Boltzmann equation with the unapproximated collision term poses no problem, this allows one to study the effect of the ultraviolet cutoff in these approximations. This cutoff dependence in the classical approximations of the Boltzmann equation is closely related to the non-renormalizability of the classical statistical approximation of the underlying quantum field theory. The kinetic theory setup that we consider here allows one to study in a much simpler way the dependence on the ultraviolet cutoff, since onemore » has also access to the non-approximated result for comparison.« less

Second-order Boltzmann equation: gauge dependence and gauge invariance

NASA Astrophysics Data System (ADS)

Naruko, Atsushi; Pitrou, Cyril; Koyama, Kazuya; Sasaki, Misao

2013-08-01

In the context of cosmological perturbation theory, we derive the second-order Boltzmann equation describing the evolution of the distribution function of radiation without a specific gauge choice. The essential steps in deriving the Boltzmann equation are revisited and extended given this more general framework: (i) the polarization of light is incorporated in this formalism by using a tensor-valued distribution function; (ii) the importance of a choice of the tetrad field to define the local inertial frame in the description of the distribution function is emphasized; (iii) we perform a separation between temperature and spectral distortion, both for the intensity and polarization for the first time; (iv) the gauge dependence of all perturbed quantities that enter the Boltzmann equation is derived, and this enables us to check the correctness of the perturbed Boltzmann equation by explicitly showing its gauge-invariance for both intensity and polarization. We finally discuss several implications of the gauge dependence for the observed temperature.

The study of the Boltzmann equation of solid-gas two-phase flow with three-dimensional BGK model

NASA Astrophysics Data System (ADS)

Liu, Chang-jiang; Pang, Song; Xu, Qiang; He, Ling; Yang, Shao-peng; Qing, Yun-jie

2018-06-01

The motion of many solid-gas two-phase flows can be described by the Boltzmann equation. In order to simplify the Boltzmann equation, the convective-diffusion term is reserved and the collision term is replaced by the three-dimensional Bharnagar-Gross-Krook (BGK) model. Then the simplified Boltzmann equation is solved by homotopy perturbation method (HPM), and its approximate analytical solution is obtained. Through the analyzing, it is proved that the analytical solution satisfies all the constraint conditions, and its formation is in accord with the formation of the solution that is obtained by traditional Chapman-Enskog method, and the solving process of HPM is much more simple and convenient. This preliminarily shows the effectiveness and rapidness of HPM to solve the Boltzmann equation. The results obtained herein provide some theoretical basis for the further study of dynamic model of solid-gas two-phase flows, such as the sturzstrom of high-speed distant landslide caused by microseism and the sand storm caused by strong breeze.

An efficient numerical method for solving the Boltzmann equation in multidimensions

NASA Astrophysics Data System (ADS)

Dimarco, Giacomo; Loubère, Raphaël; Narski, Jacek; Rey, Thomas

2018-01-01

In this paper we deal with the extension of the Fast Kinetic Scheme (FKS) (Dimarco and Loubère, 2013 [26]) originally constructed for solving the BGK equation, to the more challenging case of the Boltzmann equation. The scheme combines a robust and fast method for treating the transport part based on an innovative Lagrangian technique supplemented with conservative fast spectral schemes to treat the collisional operator by means of an operator splitting approach. This approach along with several implementation features related to the parallelization of the algorithm permits to construct an efficient simulation tool which is numerically tested against exact and reference solutions on classical problems arising in rarefied gas dynamic. We present results up to the 3 D × 3 D case for unsteady flows for the Variable Hard Sphere model which may serve as benchmark for future comparisons between different numerical methods for solving the multidimensional Boltzmann equation. For this reason, we also provide for each problem studied details on the computational cost and memory consumption as well as comparisons with the BGK model or the limit model of compressible Euler equations.

Multiple-Relaxation-Time Lattice Boltzmann Models in 3D

NASA Technical Reports Server (NTRS)

dHumieres, Dominique; Ginzburg, Irina; Krafczyk, Manfred; Lallemand, Pierre; Luo, Li-Shi; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

This article provides a concise exposition of the multiple-relaxation-time lattice Boltzmann equation, with examples of fifteen-velocity and nineteen-velocity models in three dimensions. Simulation of a diagonally lid-driven cavity flow in three dimensions at Re=500 and 2000 is performed. The results clearly demonstrate the superior numerical stability of the multiple-relaxation-time lattice Boltzmann equation over the popular lattice Bhatnagar-Gross-Krook equation.

A new splitting scheme to the discrete Boltzmann equation for non-ideal gases on non-uniform meshes

NASA Astrophysics Data System (ADS)

Patel, Saumil; Lee, Taehun

2016-12-01

We present a novel numerical procedure for solving the discrete Boltzmann equations (DBE) on non-uniform meshes. Our scheme is based on the Strang splitting method where we seek to investigate two-phase flow applications. In this note, we investigate the onset of parasitic currents which arise in many computational two-phase algorithms. To the best of our knowledge, the results presented in this work show, for the first time, a spectral element discontinuous Galerkin (SEDG) discretization of a discrete Boltzmann equation which successfully eliminates parasitic currents on non-uniform meshes. With the hope that this technique can be used for applications in complex geometries, calculations are performed on non-uniform mesh distributions by using high-order (spectral), body-fitting quadrilateral elements. Validation and verification of our work is carried out by comparing results against the classical 2D Young-Laplace law problem for a static drop.

Electroosmotic flow and mixing in microchannels with the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Tang, G. H.; Li, Zhuo; Wang, J. K.; He, Y. L.; Tao, W. Q.

2006-11-01

Understanding the electroosmotic flow in microchannels is of both fundamental and practical significance for the design and optimization of various microfluidic devices to control fluid motion. In this paper, a lattice Boltzmann equation, which recovers the nonlinear Poisson-Boltzmann equation, is used to solve the electric potential distribution in the electrolytes, and another lattice Boltzmann equation, which recovers the Navier-Stokes equation including the external force term, is used to solve the velocity fields. The method is validated by the electric potential distribution in the electrolytes and the pressure driven pulsating flow. Steady-state and pulsating electroosmotic flows in two-dimensional parallel uniform and nonuniform charged microchannels are studied with this lattice Boltzmann method. The simulation results show that the heterogeneous surface potential distribution and the electroosmotic pulsating flow can induce chaotic advection and thus enhance the mixing in microfluidic systems efficiently.

A Unified Theory of Non-Ideal Gas Lattice Boltzmann Models

NASA Technical Reports Server (NTRS)

Luo, Li-Shi

1998-01-01

A non-ideal gas lattice Boltzmann model is directly derived, in an a priori fashion, from the Enskog equation for dense gases. The model is rigorously obtained by a systematic procedure to discretize the Enskog equation (in the presence of an external force) in both phase space and time. The lattice Boltzmann model derived here is thermodynamically consistent and is free of the defects which exist in previous lattice Boltzmann models for non-ideal gases. The existing lattice Boltzmann models for non-ideal gases are analyzed and compared with the model derived here.

A particle-particle hybrid method for kinetic and continuum equations

NASA Astrophysics Data System (ADS)

Tiwari, Sudarshan; Klar, Axel; Hardt, Steffen

2009-10-01

We present a coupling procedure for two different types of particle methods for the Boltzmann and the Navier-Stokes equations. A variant of the DSMC method is applied to simulate the Boltzmann equation, whereas a meshfree Lagrangian particle method, similar to the SPH method, is used for simulations of the Navier-Stokes equations. An automatic domain decomposition approach is used with the help of a continuum breakdown criterion. We apply adaptive spatial and time meshes. The classical Sod's 1D shock tube problem is solved for a large range of Knudsen numbers. Results from Boltzmann, Navier-Stokes and hybrid solvers are compared. The CPU time for the hybrid solver is 3-4 times faster than for the Boltzmann solver.

Diffuse sorption modeling.

PubMed

Pivovarov, Sergey

2009-04-01

This work presents a simple solution for the diffuse double layer model, applicable to calculation of surface speciation as well as to simulation of ionic adsorption within the diffuse layer of solution in arbitrary salt media. Based on Poisson-Boltzmann equation, the Gaines-Thomas selectivity coefficient for uni-bivalent exchange on clay, K(GT)(Me(2+)/M(+))=(Q(Me)(0.5)/Q(M)){M(+)}/{Me(2+)}(0.5), (Q is the equivalent fraction of cation in the exchange capacity, and {M(+)} and {Me(2+)} are the ionic activities in solution) may be calculated as [surface charge, mueq/m(2)]/0.61. The obtained solution of the Poisson-Boltzmann equation was applied to calculation of ionic exchange on clays and to simulation of the surface charge of ferrihydrite in 0.01-6 M NaCl solutions. In addition, a new model of acid-base properties was developed. This model is based on assumption that the net proton charge is not located on the mathematical surface plane but diffusely distributed within the subsurface layer of the lattice. It is shown that the obtained solution of the Poisson-Boltzmann equation makes such calculations possible, and that this approach is more efficient than the original diffuse double layer model.

SMPBS: Web server for computing biomolecular electrostatics using finite element solvers of size modified Poisson-Boltzmann equation.

PubMed

Xie, Yang; Ying, Jinyong; Xie, Dexuan

2017-03-30

SMPBS (Size Modified Poisson-Boltzmann Solvers) is a web server for computing biomolecular electrostatics using finite element solvers of the size modified Poisson-Boltzmann equation (SMPBE). SMPBE not only reflects ionic size effects but also includes the classic Poisson-Boltzmann equation (PBE) as a special case. Thus, its web server is expected to have a broader range of applications than a PBE web server. SMPBS is designed with a dynamic, mobile-friendly user interface, and features easily accessible help text, asynchronous data submission, and an interactive, hardware-accelerated molecular visualization viewer based on the 3Dmol.js library. In particular, the viewer allows computed electrostatics to be directly mapped onto an irregular triangular mesh of a molecular surface. Due to this functionality and the fast SMPBE finite element solvers, the web server is very efficient in the calculation and visualization of electrostatics. In addition, SMPBE is reconstructed using a new objective electrostatic free energy, clearly showing that the electrostatics and ionic concentrations predicted by SMPBE are optimal in the sense of minimizing the objective electrostatic free energy. SMPBS is available at the URL: smpbs.math.uwm.edu © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

A lattice Boltzmann model with an amending function for simulating nonlinear partial differential equations

NASA Astrophysics Data System (ADS)

Chen, Lin-Jie; Ma, Chang-Feng

2010-01-01

This paper proposes a lattice Boltzmann model with an amending function for one-dimensional nonlinear partial differential equations (NPDEs) in the form ut + αuux + βunux + γuxx + δuxxx + ζuxxxx = 0. This model is different from existing models because it lets the time step be equivalent to the square of the space step and derives higher accuracy and nonlinear terms in NPDEs. With the Chapman-Enskog expansion, the governing evolution equation is recovered correctly from the continuous Boltzmann equation. The numerical results agree well with the analytical solutions.

Solution to the Boltzmann equation for layered systems for current perpendicular to the planes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Butler, W. H.; Zhang, X.-G.; MacLaren, J. M.

2000-05-01

Present theories of giant magnetoresistance (GMR) for current perpendicular to the planes (CPP) are based on an extremely restricted solution to the Boltzmann equation that assumes a single free electron band structure for all layers and all spin channels. Within this model only the scattering rate changes from one layer to the next. This model leads to the remarkable result that the resistance of a layered material is simply the sum of the resistances of each layer. We present a solution to the Boltzmann equation for CPP for the case in which the electronic structure can be different for differentmore » layers. The problem of matching boundary conditions between layers is much more complicated than in the current in the planes (CIP) geometry because it is necessary to include the scattering-in term of the Boltzmann equation even for the case of isotropic scattering. This term couples different values of the momentum parallel to the planes. When the electronic structure is different in different layers there is an interface resistance even in the absence of intermixing of the layers. The size of this interface resistance is affected by the electronic structure, scattering rates, and thicknesses of nearby layers. For Co-Cu, the calculated interface resistance and its spin asymmetry is comparable to that measured at low temperature in sputtered samples. (c) 2000 American Institute of Physics.« less

A lattice Boltzmann model for the Burgers-Fisher equation.

PubMed

Zhang, Jianying; Yan, Guangwu

2010-06-01

A lattice Boltzmann model is developed for the one- and two-dimensional Burgers-Fisher equation based on the method of the higher-order moment of equilibrium distribution functions and a series of partial differential equations in different time scales. In order to obtain the two-dimensional Burgers-Fisher equation, vector sigma(j) has been used. And in order to overcome the drawbacks of "error rebound," a new assumption of additional distribution is presented, where two additional terms, in first order and second order separately, are used. Comparisons with the results obtained by other methods reveal that the numerical solutions obtained by the proposed method converge to exact solutions. The model under new assumption gives better results than that with second order assumption. (c) 2010 American Institute of Physics.

Nonlinear Boltzmann equation for the homogeneous isotropic case: Some improvements to deterministic methods and applications to relaxation towards local equilibrium

NASA Astrophysics Data System (ADS)

Asinari, P.

2011-03-01

Boltzmann equation is one the most powerful paradigms for explaining transport phenomena in fluids. Since early fifties, it received a lot of attention due to aerodynamic requirements for high altitude vehicles, vacuum technology requirements and nowadays, micro-electro-mechanical systems (MEMs). Because of the intrinsic mathematical complexity of the problem, Boltzmann himself started his work by considering first the case when the distribution function does not depend on space (homogeneous case), but only on time and the magnitude of the molecular velocity (isotropic collisional integral). The interest with regards to the homogeneous isotropic Boltzmann equation goes beyond simple dilute gases. In the so-called econophysics, a Boltzmann type model is sometimes introduced for studying the distribution of wealth in a simple market. Another recent application of the homogeneous isotropic Boltzmann equation is given by opinion formation modeling in quantitative sociology, also called socio-dynamics or sociophysics. The present work [1] aims to improve the deterministic method for solving homogenous isotropic Boltzmann equation proposed by Aristov [2] by two ideas: (a) the homogeneous isotropic problem is reformulated first in terms of particle kinetic energy (this allows one to ensure exact particle number and energy conservation during microscopic collisions) and (b) a DVM-like correction (where DVM stands for Discrete Velocity Model) is adopted for improving the relaxation rates (this allows one to satisfy exactly the conservation laws at macroscopic level, which is particularly important for describing the late dynamics in the relaxation towards the equilibrium).

On the Boltzmann Equation with Stochastic Kinetic Transport: Global Existence of Renormalized Martingale Solutions

NASA Astrophysics Data System (ADS)

Punshon-Smith, Samuel; Smith, Scott

2018-02-01

This article studies the Cauchy problem for the Boltzmann equation with stochastic kinetic transport. Under a cut-off assumption on the collision kernel and a coloring hypothesis for the noise coefficients, we prove the global existence of renormalized (in the sense of DiPerna/Lions) martingale solutions to the Boltzmann equation for large initial data with finite mass, energy, and entropy. Our analysis includes a detailed study of weak martingale solutions to a class of linear stochastic kinetic equations. This study includes a criterion for renormalization, the weak closedness of the solution set, and tightness of velocity averages in {{L}1}.

The halo Boltzmann equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biagetti, Matteo; Desjacques, Vincent; Kehagias, Alex

2016-04-01

Dark matter halos are the building blocks of the universe as they host galaxies and clusters. The knowledge of the clustering properties of halos is therefore essential for the understanding of the galaxy statistical properties. We derive an effective halo Boltzmann equation which can be used to describe the halo clustering statistics. In particular, we show how the halo Boltzmann equation encodes a statistically biased gravitational force which generates a bias in the peculiar velocities of virialized halos with respect to the underlying dark matter, as recently observed in N-body simulations.

Solution of the nonlinear Poisson-Boltzmann equation: Application to ionic diffusion in cementitious materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arnold, J.; Kosson, D.S., E-mail: david.s.kosson@vanderbilt.edu; Garrabrants, A.

2013-02-15

A robust numerical solution of the nonlinear Poisson-Boltzmann equation for asymmetric polyelectrolyte solutions in discrete pore geometries is presented. Comparisons to the linearized approximation of the Poisson-Boltzmann equation reveal that the assumptions leading to linearization may not be appropriate for the electrochemical regime in many cementitious materials. Implications of the electric double layer on both partitioning of species and on diffusive release are discussed. The influence of the electric double layer on anion diffusion relative to cation diffusion is examined.

Direct simulation Monte Carlo method for the Uehling-Uhlenbeck-Boltzmann equation.

PubMed

Garcia, Alejandro L; Wagner, Wolfgang

2003-11-01

In this paper we describe a direct simulation Monte Carlo algorithm for the Uehling-Uhlenbeck-Boltzmann equation in terms of Markov processes. This provides a unifying framework for both the classical Boltzmann case as well as the Fermi-Dirac and Bose-Einstein cases. We establish the foundation of the algorithm by demonstrating its link to the kinetic equation. By numerical experiments we study its sensitivity to the number of simulation particles and to the discretization of the velocity space, when approximating the steady-state distribution.

Lattice Boltzmann model for three-phase viscoelastic fluid flow

NASA Astrophysics Data System (ADS)

Xie, Chiyu; Lei, Wenhai; Wang, Moran

2018-02-01

A lattice Boltzmann (LB) framework is developed for simulation of three-phase viscoelastic fluid flows in complex geometries. This model is based on a Rothman-Keller type model for immiscible multiphase flows which ensures mass conservation of each component in porous media even for a high density ratio. To account for the viscoelastic effects, the Maxwell constitutive relation is correctly introduced into the momentum equation, which leads to a modified lattice Boltzmann evolution equation for Maxwell fluids by removing the normal but excess viscous term. Our simulation tests indicate that this excess viscous term may induce significant errors. After three benchmark cases, the displacement processes of oil by dispersed polymer are studied as a typical example of three-phase viscoelastic fluid flow. The results show that increasing either the polymer intrinsic viscosity or the elastic modulus will enhance the oil recovery.

Asymptotic analysis of the Boltzmann equation for dark matter relics in the presence of a running dilaton and space-time defects

NASA Astrophysics Data System (ADS)

Bender, Carl M.; Mavromatos, Nick E.; Sarkar, Sarben

2013-03-01

The interplay of dilatonic effects in dilaton cosmology and stochastic quantum space-time defects within the framework of string/brane cosmologies is examined. The Boltzmann equation describes the physics of thermal dark-matter-relic abundances in the presence of rolling dilatons. These dilatons affect the coupling of stringy matter to D-particle defects, which are generic in string theory. This coupling leads to an additional source term in the Boltzmann equation. The techniques of asymptotic matching and boundary-layer theory, which were recently applied by two of the authors (Bender and Sarkar) to a Boltzmann equation, are used here to find the detailed asymptotic relic abundances for all ranges of the expectation value of the dilaton field. The phenomenological implications for the search for supersymmetric dark matter in current colliders, such as the LHC, are discussed.

Lattice Boltzmann model for numerical relativity.

PubMed

Ilseven, E; Mendoza, M

2016-02-01

In the Z4 formulation, Einstein equations are written as a set of flux conservative first-order hyperbolic equations that resemble fluid dynamics equations. Based on this formulation, we construct a lattice Boltzmann model for numerical relativity and validate it with well-established tests, also known as "apples with apples." Furthermore, we find that by increasing the relaxation time, we gain stability at the cost of losing accuracy, and by decreasing the lattice spacings while keeping a constant numerical diffusivity, the accuracy and stability of our simulations improve. Finally, in order to show the potential of our approach, a linear scaling law for parallelization with respect to number of CPU cores is demonstrated. Our model represents the first step in using lattice kinetic theory to solve gravitational problems.

Maximum-entropy reconstruction method for moment-based solution of the Boltzmann equation

NASA Astrophysics Data System (ADS)

Summy, Dustin; Pullin, Dale

2013-11-01

We describe a method for a moment-based solution of the Boltzmann equation. This starts with moment equations for a 10 + 9 N , N = 0 , 1 , 2 . . . -moment representation. The partial-differential equations (PDEs) for these moments are unclosed, containing both higher-order moments and molecular-collision terms. These are evaluated using a maximum-entropy construction of the velocity distribution function f (c , x , t) , using the known moments, within a finite-box domain of single-particle-velocity (c) space. Use of a finite-domain alleviates known problems (Junk and Unterreiter, Continuum Mech. Thermodyn., 2002) concerning existence and uniqueness of the reconstruction. Unclosed moments are evaluated with quadrature while collision terms are calculated using a Monte-Carlo method. This allows integration of the moment PDEs in time. Illustrative examples will include zero-space- dimensional relaxation of f (c , t) from a Mott-Smith-like initial condition toward equilibrium and one-space dimensional, finite Knudsen number, planar Couette flow. Comparison with results using the direct-simulation Monte-Carlo method will be presented.

Accuracy assessment of the linear Poisson-Boltzmann equation and reparametrization of the OBC generalized Born model for nucleic acids and nucleic acid-protein complexes.

PubMed

Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

2015-04-05

The generalized Born model in the Onufriev, Bashford, and Case (Onufriev et al., Proteins: Struct Funct Genet 2004, 55, 383) implementation has emerged as one of the best compromises between accuracy and speed of computation. For simulations of nucleic acids, however, a number of issues should be addressed: (1) the generalized Born model is based on a linear model and the linearization of the reference Poisson-Boltmann equation may be questioned for highly charged systems as nucleic acids; (2) although much attention has been given to potentials, solvation forces could be much less sensitive to linearization than the potentials; and (3) the accuracy of the Onufriev-Bashford-Case (OBC) model for nucleic acids depends on fine tuning of parameters. Here, we show that the linearization of the Poisson Boltzmann equation has mild effects on computed forces, and that with optimal choice of the OBC model parameters, solvation forces, essential for molecular dynamics simulations, agree well with those computed using the reference Poisson-Boltzmann model. © 2015 Wiley Periodicals, Inc.

Thermodynamic aspect in using modified Boltzmann model as an acoustic probe for URu2Si2

NASA Astrophysics Data System (ADS)

Kwang-Hua, Chu Rainer

2018-05-01

The approximate system of equations describing ultrasonic attenuation propagating in many electrons of the heavy-fermion materials URu2Si2 under high magnetic fields were firstly derived and then calculated based on the modified Boltzmann model considering the microscopic contributions due to electronic fluids. A system of nonlinear partial differential coupled with integral equations were linearized firstly and approximately solved considering the perturbed thermodynamic equilibrium states. Our numerical data were compared with previous measurements using non-dimensional or normalized physical values. The rather good fit of our numerical calculations with experimental measurements confirms our present approach.

Lattice Boltzmann simulation of antiplane shear loading of a stationary crack

NASA Astrophysics Data System (ADS)

Schlüter, Alexander; Kuhn, Charlotte; Müller, Ralf

2018-01-01

In this work, the lattice Boltzmann method is applied to study the dynamic behaviour of linear elastic solids under antiplane shear deformation. In this case, the governing set of partial differential equations reduces to a scalar wave equation for the out of plane displacement in a two dimensional domain. The lattice Boltzmann approach developed by Guangwu (J Comput Phys 161(1):61-69, 2000) in 2006 is used to solve the problem numerically. Some aspects of the scheme are highlighted, including the treatment of the boundary conditions. Subsequently, the performance of the lattice Boltzmann scheme is tested for a stationary crack problem for which an analytic solution exists. The treatment of cracks is new compared to the examples that are discussed in Guangwu's work. Furthermore, the lattice Boltzmann simulations are compared to finite element computations. Finally, the influence of the lattice Boltzmann relaxation parameter on the stability of the scheme is illustrated.

Phase-field-based multiple-relaxation-time lattice Boltzmann model for incompressible multiphase flows.

PubMed

Liang, H; Shi, B C; Guo, Z L; Chai, Z H

2014-05-01

In this paper, a phase-field-based multiple-relaxation-time lattice Boltzmann (LB) model is proposed for incompressible multiphase flow systems. In this model, one distribution function is used to solve the Chan-Hilliard equation and the other is adopted to solve the Navier-Stokes equations. Unlike previous phase-field-based LB models, a proper source term is incorporated in the interfacial evolution equation such that the Chan-Hilliard equation can be derived exactly and also a pressure distribution is designed to recover the correct hydrodynamic equations. Furthermore, the pressure and velocity fields can be calculated explicitly. A series of numerical tests, including Zalesak's disk rotation, a single vortex, a deformation field, and a static droplet, have been performed to test the accuracy and stability of the present model. The results show that, compared with the previous models, the present model is more stable and achieves an overall improvement in the accuracy of the capturing interface. In addition, compared to the single-relaxation-time LB model, the present model can effectively reduce the spurious velocity and fluctuation of the kinetic energy. Finally, as an application, the Rayleigh-Taylor instability at high Reynolds numbers is investigated.

Stochastic and Boltzmann-like models for behavioral changes, and their relation to game theory

NASA Astrophysics Data System (ADS)

Helbing, Dirk

1993-03-01

In the last decade, stochastic models have shown to be very useful for quantitative modelling of social processes. Here, a configurational master equation for the description of behavioral changes by pair interactions of individuals is developed. Three kinds of social pair interactions are distinguished: Avoidance processes, compromising processes, and imitative processes. Computational results are presented for a special case of imitative processes: the competition of two equivalent strategies. They show a phase transition that describes the self-organization of a behavioral convention. This phase transition is further analyzed by examining the equations for the most probable behavioral distribution, which are Boltzmann-like equations. Special cases of Boltzmann-like equations do not obey the H-theorem and have oscillatory or even chaotic solutions. A suitable Taylor approximation leads to the so-called game dynamical equations (also known as selection-mutation equations in the theory of evolution).

Numerical study of active control of mixing in electro-osmotic flows by temperature difference using lattice Boltzmann methods.

PubMed

Alizadeh, A; Wang, J K; Pooyan, S; Mirbozorgi, S A; Wang, M

2013-10-01

In this paper, the effect of temperature difference between inlet flow and walls on the electro-osmotic flow through a two-dimensional microchannel is investigated. The main objective is to study the effect of temperature variations on the distribution of ions and consequently internal electric potential field, electric body force, and velocity fields in an electro-osmotic flow. We assume constant temperature and zeta potential on walls and use the mean temperature of each cross section to characterize the Boltzmann ion distribution across the channel. Based on these assumptions, the multiphysical transports are still able to be described by the classical Poisson-Boltzmann model. In this work, the Navier-Stokes equation for fluid flow, the Poisson-Boltzmann equation for ion distribution, and the energy equation for heat transfer are solved by a couple lattice Boltzmann method. The modeling results indicate that the temperature difference between walls and the inlet solution may lead to two symmetrical vortices at the entrance region of the microchannel which is appropriate for mixing enhancements. The advantage of this phenomenon for active control of mixing in electro-osmotic flow is the manageability of the vortex scale without extra efforts. For instance, the effective domain of this pattern could broaden by the following modulations: decreasing the external electric potential field, decreasing the electric double layer thickness, or increasing the temperature difference between inlet flow and walls. This work may provide a novel strategy for design or optimization of microsystems. Copyright © 2013 Elsevier Inc. All rights reserved.

Hybrid simulation combining two space-time discretization of the discrete-velocity Boltzmann equation

NASA Astrophysics Data System (ADS)

Horstmann, Jan Tobias; Le Garrec, Thomas; Mincu, Daniel-Ciprian; Lévêque, Emmanuel

2017-11-01

Despite the efficiency and low dissipation of the stream-collide scheme of the discrete-velocity Boltzmann equation, which is nowadays implemented in many lattice Boltzmann solvers, a major drawback exists over alternative discretization schemes, i.e. finite-volume or finite-difference, that is the limitation to Cartesian uniform grids. In this paper, an algorithm is presented that combines the positive features of each scheme in a hybrid lattice Boltzmann method. In particular, the node-based streaming of the distribution functions is coupled with a second-order finite-volume discretization of the advection term of the Boltzmann equation under the Bhatnagar-Gross-Krook approximation. The algorithm is established on a multi-domain configuration, with the individual schemes being solved on separate sub-domains and connected by an overlapping interface of at least 2 grid cells. A critical parameter in the coupling is the CFL number equal to unity, which is imposed by the stream-collide algorithm. Nevertheless, a semi-implicit treatment of the collision term in the finite-volume formulation allows us to obtain a stable solution for this condition. The algorithm is validated in the scope of three different test cases on a 2D periodic mesh. It is shown that the accuracy of the combined discretization schemes agrees with the order of each separate scheme involved. The overall numerical error of the hybrid algorithm in the macroscopic quantities is contained between the error of the two individual algorithms. Finally, we demonstrate how such a coupling can be used to adapt to anisotropic flows with some gradual mesh refinement in the FV domain.

Dissipative Relativistic Fluid Dynamics: A New Way to Derive the Equations of Motion from Kinetic Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Denicol, G. S.; Koide, T.; Rischke, D. H.

2010-10-15

We rederive the equations of motion of dissipative relativistic fluid dynamics from kinetic theory. In contrast with the derivation of Israel and Stewart, which considered the second moment of the Boltzmann equation to obtain equations of motion for the dissipative currents, we directly use the latter's definition. Although the equations of motion obtained via the two approaches are formally identical, the coefficients are different. We show that, for the one-dimensional scaling expansion, our method is in better agreement with the solution obtained from the Boltzmann equation.

Lattice Boltzmann model for the compressible Navier-Stokes equations with flexible specific-heat ratio.

PubMed

Kataoka, Takeshi; Tsutahara, Michihisa

2004-03-01

We have developed a lattice Boltzmann model for the compressible Navier-Stokes equations with a flexible specific-heat ratio. Several numerical results are presented, and they agree well with the corresponding solutions of the Navier-Stokes equations. In addition, an explicit finite-difference scheme is proposed for the numerical calculation that can make a stable calculation with a large Courant number.

The Boltzmann equation in the difference formulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szoke, Abraham; Brooks III, Eugene D.

2015-05-06

First we recall the assumptions that are needed for the validity of the Boltzmann equation and for the validity of the compressible Euler equations. We then present the difference formulation of these equations and make a connection with the time-honored Chapman - Enskog expansion. We discuss the hydrodynamic limit and calculate the thermal conductivity of a monatomic gas, using a simplified approximation for the collision term. Our formulation is more consistent and simpler than the traditional derivation.

Physical scales in the Wigner–Boltzmann equation

PubMed Central

Nedjalkov, M.; Selberherr, S.; Ferry, D.K.; Vasileska, D.; Dollfus, P.; Querlioz, D.; Dimov, I.; Schwaha, P.

2013-01-01

The Wigner–Boltzmann equation provides the Wigner single particle theory with interactions with bosonic degrees of freedom associated with harmonic oscillators, such as phonons in solids. Quantum evolution is an interplay of two transport modes, corresponding to the common coherent particle-potential processes, or to the decoherence causing scattering due to the oscillators. Which evolution mode will dominate depends on the scales of the involved physical quantities. A dimensionless formulation of the Wigner–Boltzmann equation is obtained, where these scales appear as dimensionless strength parameters. A notion called scaling theorem is derived, linking the strength parameters to the coupling with the oscillators. It is shown that an increase of this coupling is equivalent to a reduction of both the strength of the electric potential, and the coherence length. Secondly, the existence of classes of physically different, but mathematically equivalent setups of the Wigner–Boltzmann evolution is demonstrated. PMID:23504194

Hierarchical Boltzmann simulations and model error estimation

NASA Astrophysics Data System (ADS)

Torrilhon, Manuel; Sarna, Neeraj

2017-08-01

A hierarchical simulation approach for Boltzmann's equation should provide a single numerical framework in which a coarse representation can be used to compute gas flows as accurately and efficiently as in computational fluid dynamics, but a subsequent refinement allows to successively improve the result to the complete Boltzmann result. We use Hermite discretization, or moment equations, for the steady linearized Boltzmann equation for a proof-of-concept of such a framework. All representations of the hierarchy are rotationally invariant and the numerical method is formulated on fully unstructured triangular and quadrilateral meshes using a implicit discontinuous Galerkin formulation. We demonstrate the performance of the numerical method on model problems which in particular highlights the relevance of stability of boundary conditions on curved domains. The hierarchical nature of the method allows also to provide model error estimates by comparing subsequent representations. We present various model errors for a flow through a curved channel with obstacles.

Gas-kinetic unified algorithm for hypersonic flows covering various flow regimes solving Boltzmann model equation in nonequilibrium effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zhihui; Ma, Qiang; Wu, Junlin

2014-12-09

Based on the Gas-Kinetic Unified Algorithm (GKUA) directly solving the Boltzmann model equation, the effect of rotational non-equilibrium is investigated recurring to the kinetic Rykov model with relaxation property of rotational degrees of freedom. The spin movement of diatomic molecule is described by moment of inertia, and the conservation of total angle momentum is taken as a new Boltzmann collision invariant. The molecular velocity distribution function is integrated by the weight factor on the internal energy, and the closed system of two kinetic controlling equations is obtained with inelastic and elastic collisions. The optimization selection technique of discrete velocity ordinatemore » points and numerical quadrature rules for macroscopic flow variables with dynamic updating evolvement are developed to simulate hypersonic flows, and the gas-kinetic numerical scheme is constructed to capture the time evolution of the discretized velocity distribution functions. The gas-kinetic boundary conditions in thermodynamic non-equilibrium and numerical procedures are studied and implemented by directly acting on the velocity distribution function, and then the unified algorithm of Boltzmann model equation involving non-equilibrium effect is presented for the whole range of flow regimes. The hypersonic flows involving non-equilibrium effect are numerically simulated including the inner flows of shock wave structures in nitrogen with different Mach numbers of 1.5-Ma-25, the planar ramp flow with the whole range of Knudsen numbers of 0.0009-Kn-10 and the three-dimensional re-entering flows around tine double-cone body.« less

Computational and analytical comparison of flux discretizations for the semiconductor device equations beyond Boltzmann statistics

NASA Astrophysics Data System (ADS)

Farrell, Patricio; Koprucki, Thomas; Fuhrmann, Jürgen

2017-10-01

We compare three thermodynamically consistent numerical fluxes known in the literature, appearing in a Voronoï finite volume discretization of the van Roosbroeck system with general charge carrier statistics. Our discussion includes an extension of the Scharfetter-Gummel scheme to non-Boltzmann (e.g. Fermi-Dirac) statistics. It is based on the analytical solution of a two-point boundary value problem obtained by projecting the continuous differential equation onto the interval between neighboring collocation points. Hence, it serves as a reference flux. The exact solution of the boundary value problem can be approximated by computationally cheaper fluxes which modify certain physical quantities. One alternative scheme averages the nonlinear diffusion (caused by the non-Boltzmann nature of the problem), another one modifies the effective density of states. To study the differences between these three schemes, we analyze the Taylor expansions, derive an error estimate, visualize the flux error and show how the schemes perform for a carefully designed p-i-n benchmark simulation. We present strong evidence that the flux discretization based on averaging the nonlinear diffusion has an edge over the scheme based on modifying the effective density of states.

Moving charged particles in lattice Boltzmann-based electrokinetics

NASA Astrophysics Data System (ADS)

Kuron, Michael; Rempfer, Georg; Schornbaum, Florian; Bauer, Martin; Godenschwager, Christian; Holm, Christian; de Graaf, Joost

2016-12-01

The motion of ionic solutes and charged particles under the influence of an electric field and the ensuing hydrodynamic flow of the underlying solvent is ubiquitous in aqueous colloidal suspensions. The physics of such systems is described by a coupled set of differential equations, along with boundary conditions, collectively referred to as the electrokinetic equations. Capuani et al. [J. Chem. Phys. 121, 973 (2004)] introduced a lattice-based method for solving this system of equations, which builds upon the lattice Boltzmann algorithm for the simulation of hydrodynamic flow and exploits computational locality. However, thus far, a description of how to incorporate moving boundary conditions into the Capuani scheme has been lacking. Moving boundary conditions are needed to simulate multiple arbitrarily moving colloids. In this paper, we detail how to introduce such a particle coupling scheme, based on an analogue to the moving boundary method for the pure lattice Boltzmann solver. The key ingredients in our method are mass and charge conservation for the solute species and a partial-volume smoothing of the solute fluxes to minimize discretization artifacts. We demonstrate our algorithm's effectiveness by simulating the electrophoresis of charged spheres in an external field; for a single sphere we compare to the equivalent electro-osmotic (co-moving) problem. Our method's efficiency and ease of implementation should prove beneficial to future simulations of the dynamics in a wide range of complex nanoscopic and colloidal systems that were previously inaccessible to lattice-based continuum algorithms.

A paradigm for modeling and computation of gas dynamics

NASA Astrophysics Data System (ADS)

Xu, Kun; Liu, Chang

2017-02-01

In the continuum flow regime, the Navier-Stokes (NS) equations are usually used for the description of gas dynamics. On the other hand, the Boltzmann equation is applied for the rarefied flow. These two equations are based on distinguishable modeling scales for flow physics. Fortunately, due to the scale separation, i.e., the hydrodynamic and kinetic ones, both the Navier-Stokes equations and the Boltzmann equation are applicable in their respective domains. However, in real science and engineering applications, they may not have such a distinctive scale separation. For example, around a hypersonic flying vehicle, the flow physics at different regions may correspond to different regimes, where the local Knudsen number can be changed significantly in several orders of magnitude. With a variation of flow physics, theoretically a continuous governing equation from the kinetic Boltzmann modeling to the hydrodynamic Navier-Stokes dynamics should be used for its efficient description. However, due to the difficulties of a direct modeling of flow physics in the scale between the kinetic and hydrodynamic ones, there is basically no reliable theory or valid governing equations to cover the whole transition regime, except resolving flow physics always down to the mean free path scale, such as the direct Boltzmann solver and the Direct Simulation Monte Carlo (DSMC) method. In fact, it is an unresolved problem about the exact scale for the validity of the NS equations, especially in the small Reynolds number cases. The computational fluid dynamics (CFD) is usually based on the numerical solution of partial differential equations (PDEs), and it targets on the recovering of the exact solution of the PDEs as mesh size and time step converging to zero. This methodology can be hardly applied to solve the multiple scale problem efficiently because there is no such a complete PDE for flow physics through a continuous variation of scales. For the non-equilibrium flow study, the direct modeling methods, such as DSMC, particle in cell, and smooth particle hydrodynamics, play a dominant role to incorporate the flow physics into the algorithm construction directly. It is fully legitimate to combine the modeling and computation together without going through the process of constructing PDEs. In other words, the CFD research is not only to obtain the numerical solution of governing equations but to model flow dynamics as well. This methodology leads to the unified gas-kinetic scheme (UGKS) for flow simulation in all flow regimes. Based on UGKS, the boundary for the validation of the Navier-Stokes equations can be quantitatively evaluated. The combination of modeling and computation provides a paradigm for the description of multiscale transport process.

A modified Poisson-Boltzmann equation applied to protein adsorption.

PubMed

Gama, Marlon de Souza; Santos, Mirella Simões; Lima, Eduardo Rocha de Almeida; Tavares, Frederico Wanderley; Barreto, Amaro Gomes Barreto

2018-01-05

Ion-exchange chromatography has been widely used as a standard process in purification and analysis of protein, based on the electrostatic interaction between the protein and the stationary phase. Through the years, several approaches are used to improve the thermodynamic description of colloidal particle-surface interaction systems, however there are still a lot of gaps specifically when describing the behavior of protein adsorption. Here, we present an improved methodology for predicting the adsorption equilibrium constant by solving the modified Poisson-Boltzmann (PB) equation in bispherical coordinates. By including dispersion interactions between ions and protein, and between ions and surface, the modified PB equation used can describe the Hofmeister effects. We solve the modified Poisson-Boltzmann equation to calculate the protein-surface potential of mean force, treated as spherical colloid-plate system, as a function of process variables. From the potential of mean force, the Henry constants of adsorption, for different proteins and surfaces, are calculated as a function of pH, salt concentration, salt type, and temperature. The obtained Henry constants are compared with experimental data for several isotherms showing excellent agreement. We have also performed a sensitivity analysis to verify the behavior of different kind of salts and the Hofmeister effects. Copyright © 2017 Elsevier B.V. All rights reserved.

A quantum mechanical-Poisson-Boltzmann equation approach for studying charge flow between ions and a dielectric continuum

NASA Astrophysics Data System (ADS)

Gogonea, Valentin; Merz, Kenneth M.

2000-02-01

This paper presents a theoretical model for the investigation of charge transfer between ions and a solvent treated as a dielectric continuum media. The method is a combination of a semiempirical effective Hamiltonian with a modified Poisson-Boltzmann equation which includes charge transfer in the form of a surface charge density positioned at the dielectric interface. The new Poisson-Boltzmann equation together with new boundary conditions results in a new set of equations for the electrostatic potential (or polarization charge densities). Charge transfer adds a new free energy component to the solvation free energy term, which accounts for all interactions between the transferred charge at the dielectric interface, the solute wave function and the solvent polarization charges. Practical calculations on a set of 19 anions and 17 cations demonstrate that charge exchange with a dielectric is present and it is in the range of 0.06-0.4 eu. Furthermore, the pattern of the magnitudes of charge transfer can be related to the acid-base properties of the ions in many cases, but exceptions are also found. Finally, we show that the method leads to an energy decomposition scheme of the total electrostatic energy, which can be used in mechanistic studies on protein and DNA interaction with water.

2D Lattice Boltzmann Simulation Of Chemical Reactions Within Rayleigh-Bénard And Poiseuille-Bénard Convection Systems

NASA Astrophysics Data System (ADS)

Amaya-Ventura, Gilberto; Rodríguez-Romo, Suemi

2011-09-01

This paper deals with the computational simulation of the reaction-diffusion-advection phenomena emerging in Rayleigh-Bénard (RB) and Poiseuille-Bénard reactive convection systems. We use the Boussinesq's approximation for buoyancy forces and the Lattice Boltzmann method (LBM). The first kinetic mesoscopic model proposed here is based on the discrete Boltzmann equation needed to solve the momentum balance coupled with buoyancy forces. Then, a second lattice Boltzmann algorithm is applied to solve the reaction-diffusion-advection equation to calculate the evolution of the chemical species concentration. We use a reactive system composed by nitrous oxide (so call laughing gas) in air as an example; its spatio-temporal decomposition is calculated. Two cases are considered, a rectangular enclosed cavity and an open channel. The simulations are performed at low Reynolds numbers and in a steady state between the first and second thermo-hydrodynamic instabilities. The results presented here, for the thermo-hydrodynamic behavior, are in good agreement with experimental data; while our| chemical kinetics simulation yields expected results. Some applications of our approach are related to chemical reactors and atmospheric phenomena, among others.

Comment on ``Alternative approach to the solution of the dispersion relation for a generalized lattice Boltzmann equation''

NASA Astrophysics Data System (ADS)

Lallemand, Pierre; Luo, Li-Shi

2008-12-01

Recently Reis and Phillips [Phys. Rev. E 77, 026702 (2008)] proposed a perturbative method to solve the dispersion equation derived from the linearized lattice Boltzmann equation. We will demonstrate that the method proposed by Reis and Phillips is a reinvention of an existing method. We would also like to refute a number of claims made by Reis and Phillips.

AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation.

PubMed

Koehl, Patrice; Delarue, Marc

2010-02-14

The Poisson-Boltzmann (PB) formalism is among the most popular approaches to modeling the solvation of molecules. It assumes a continuum model for water, leading to a dielectric permittivity that only depends on position in space. In contrast, the dipolar Poisson-Boltzmann-Langevin (DPBL) formalism represents the solvent as a collection of orientable dipoles with nonuniform concentration; this leads to a nonlinear permittivity function that depends both on the position and on the local electric field at that position. The differences in the assumptions underlying these two models lead to significant differences in the equations they generate. The PB equation is a second order, elliptic, nonlinear partial differential equation (PDE). Its response coefficients correspond to the dielectric permittivity and are therefore constant within each subdomain of the system considered (i.e., inside and outside of the molecules considered). While the DPBL equation is also a second order, elliptic, nonlinear PDE, its response coefficients are nonlinear functions of the electrostatic potential. Many solvers have been developed for the PB equation; to our knowledge, none of these can be directly applied to the DPBL equation. The methods they use may adapt to the difference; their implementations however are PBE specific. We adapted the PBE solver originally developed by Holst and Saied [J. Comput. Chem. 16, 337 (1995)] to the problem of solving the DPBL equation. This solver uses a truncated Newton method with a multigrid preconditioner. Numerical evidences suggest that it converges for the DPBL equation and that the convergence is superlinear. It is found however to be slow and greedy in memory requirement for problems commonly encountered in computational biology and computational chemistry. To circumvent these problems, we propose two variants, a quasi-Newton solver based on a simplified, inexact Jacobian and an iterative self-consistent solver that is based directly on the PBE solver. While both methods are not guaranteed to converge, numerical evidences suggest that they do and that their convergence is also superlinear. Both variants are significantly faster than the solver based on the exact Jacobian, with a much smaller memory footprint. All three methods have been implemented in a new code named AQUASOL, which is freely available.

Numerical Treatment of the Boltzmann Equation for Self-Propelled Particle Systems

NASA Astrophysics Data System (ADS)

Thüroff, Florian; Weber, Christoph A.; Frey, Erwin

2014-10-01

Kinetic theories constitute one of the most promising tools to decipher the characteristic spatiotemporal dynamics in systems of actively propelled particles. In this context, the Boltzmann equation plays a pivotal role, since it provides a natural translation between a particle-level description of the system's dynamics and the corresponding hydrodynamic fields. Yet, the intricate mathematical structure of the Boltzmann equation substantially limits the progress toward a full understanding of this equation by solely analytical means. Here, we propose a general framework to numerically solve the Boltzmann equation for self-propelled particle systems in two spatial dimensions and with arbitrary boundary conditions. We discuss potential applications of this numerical framework to active matter systems and use the algorithm to give a detailed analysis to a model system of self-propelled particles with polar interactions. In accordance with previous studies, we find that spatially homogeneous isotropic and broken-symmetry states populate two distinct regions in parameter space, which are separated by a narrow region of spatially inhomogeneous, density-segregated moving patterns. We find clear evidence that these three regions in parameter space are connected by first-order phase transitions and that the transition between the spatially homogeneous isotropic and polar ordered phases bears striking similarities to liquid-gas phase transitions in equilibrium systems. Within the density-segregated parameter regime, we find a novel stable limit-cycle solution of the Boltzmann equation, which consists of parallel lanes of polar clusters moving in opposite directions, so as to render the overall symmetry of the system's ordered state nematic, despite purely polar interactions on the level of single particles.

A shallow water model for the propagation of tsunami via Lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Zergani, Sara; Aziz, Z. A.; Viswanathan, K. K.

2015-01-01

An efficient implementation of the lattice Boltzmann method (LBM) for the numerical simulation of the propagation of long ocean waves (e.g. tsunami), based on the nonlinear shallow water (NSW) wave equation is presented. The LBM is an alternative numerical procedure for the description of incompressible hydrodynamics and has the potential to serve as an efficient solver for incompressible flows in complex geometries. This work proposes the NSW equations for the irrotational surface waves in the case of complex bottom elevation. In recent time, equation involving shallow water is the current norm in modelling tsunami operations which include the propagation zone estimation. Several test-cases are presented to verify our model. Some implications to tsunami wave modelling are also discussed. Numerical results are found to be in excellent agreement with theory.

Transport coefficients in ultrarelativistic kinetic theory

NASA Astrophysics Data System (ADS)

Ambruş, Victor E.

2018-02-01

A spatially periodic longitudinal wave is considered in relativistic dissipative hydrodynamics. At sufficiently small wave amplitudes, an analytic solution is obtained in the linearized limit of the macroscopic conservation equations within the first- and second-order relativistic hydrodynamics formulations. A kinetic solver is used to obtain the numerical solution of the relativistic Boltzmann equation for massless particles in the Anderson-Witting approximation for the collision term. It is found that, at small values of the Anderson-Witting relaxation time τ , the transport coefficients emerging from the relativistic Boltzmann equation agree with those predicted through the Chapman-Enskog procedure, while the relaxation times of the heat flux and shear pressure are equal to τ . These claims are further strengthened by considering a moment-type approximation based on orthogonal polynomials under which the Chapman-Enskog results for the transport coefficients are exactly recovered.

Rarefied gas flow simulations using high-order gas-kinetic unified algorithms for Boltzmann model equations

NASA Astrophysics Data System (ADS)

Li, Zhi-Hui; Peng, Ao-Ping; Zhang, Han-Xin; Yang, Jaw-Yen

2015-04-01

This article reviews rarefied gas flow computations based on nonlinear model Boltzmann equations using deterministic high-order gas-kinetic unified algorithms (GKUA) in phase space. The nonlinear Boltzmann model equations considered include the BGK model, the Shakhov model, the Ellipsoidal Statistical model and the Morse model. Several high-order gas-kinetic unified algorithms, which combine the discrete velocity ordinate method in velocity space and the compact high-order finite-difference schemes in physical space, are developed. The parallel strategies implemented with the accompanying algorithms are of equal importance. Accurate computations of rarefied gas flow problems using various kinetic models over wide ranges of Mach numbers 1.2-20 and Knudsen numbers 0.0001-5 are reported. The effects of different high resolution schemes on the flow resolution under the same discrete velocity ordinate method are studied. A conservative discrete velocity ordinate method to ensure the kinetic compatibility condition is also implemented. The present algorithms are tested for the one-dimensional unsteady shock-tube problems with various Knudsen numbers, the steady normal shock wave structures for different Mach numbers, the two-dimensional flows past a circular cylinder and a NACA 0012 airfoil to verify the present methodology and to simulate gas transport phenomena covering various flow regimes. Illustrations of large scale parallel computations of three-dimensional hypersonic rarefied flows over the reusable sphere-cone satellite and the re-entry spacecraft using almost the largest computer systems available in China are also reported. The present computed results are compared with the theoretical prediction from gas dynamics, related DSMC results, slip N-S solutions and experimental data, and good agreement can be found. The numerical experience indicates that although the direct model Boltzmann equation solver in phase space can be computationally expensive, nevertheless, the present GKUAs for kinetic model Boltzmann equations in conjunction with current available high-performance parallel computer power can provide a vital engineering tool for analyzing rarefied gas flows covering the whole range of flow regimes in aerospace engineering applications.

On the use temperature parameterized rate coefficients in the estimation of non-equilibrium reaction rates

NASA Astrophysics Data System (ADS)

Shizgal, Bernie D.; Chikhaoui, Aziz

2006-06-01

The present paper considers a detailed analysis of the nonequilibrium effects for a model reactive system with the Chapman-Eskog (CE) solution of the Boltzmann equation as well as an explicit time dependent solution. The elastic cross sections employed are a hard sphere cross section and the Maxwell molecule cross section. Reactive cross sections which model reactions with and without activation energy are used. A detailed comparison is carried out with these solutions of the Boltzmann equation and the approximation introduced by Cukrowski and coworkers [J. Chem. Phys. 97 (1992) 9086; Chem. Phys. 89 (1992) 159; Physica A 188 (1992) 344; Chem. Phys. Lett. A 297 (1998) 402; Physica A 275 (2000) 134; Chem. Phys. Lett. 341 (2001) 585; Acta Phys. Polonica B 334 (2003) 3607.] based on the temperature of the reactive particles. We show that the Cukrowski approximation has limited applicability for the large class of reactive systems studied in this paper. The explicit time dependent solutions of the Boltzmann equation demonstrate that the CE approach is valid only for very slow reactions for which the corrections to the equilibrium rate coefficient are very small.

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

PubMed

Ringe, Stefan; Oberhofer, Harald; Hille, Christoph; Matera, Sebastian; Reuter, Karsten

2016-08-09

The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green's function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol.

On the Boltzmann-Grad Limit for Smooth Hard-Sphere Systems

NASA Astrophysics Data System (ADS)

Tessarotto, Massimo; Cremaschini, Claudio; Mond, Michael; Asci, Claudio; Soranzo, Alessandro; Tironi, Gino

2018-03-01

The problem is posed of the prescription of the so-called Boltzmann-Grad limit operator (L_{BG}) for the N-body system of smooth hard-spheres which undergo unary, binary as well as multiple elastic instantaneous collisions. It is proved, that, despite the non-commutative property of the operator L_{BG}, the Boltzmann equation can nevertheless be uniquely determined. In particular, consistent with the claim of Uffink and Valente (Found Phys 45:404, 2015) that there is "no time-asymmetric ingredient" in its derivation, the Boltzmann equation is shown to be time-reversal symmetric. The proof is couched on the "ab initio" axiomatic approach to the classical statistical mechanics recently developed (Tessarotto et al. in Eur Phys J Plus 128:32, 2013). Implications relevant for the physical interpretation of the Boltzmann H-theorem and the phenomenon of decay to kinetic equilibrium are pointed out.

Numerical study of radiometric forces via the direct solution of the Boltzmann kinetic equation

NASA Astrophysics Data System (ADS)

Anikin, Yu. A.

2011-07-01

The two-dimensional rarefied gas motion in a Crookes radiometer and the resulting radiometric forces are studied by numerically solving the Boltzmann kinetic equation. The collision integral is directly evaluated using a projection method, and second-order accurate TVD schemes are used to solve the advection equation. The radiometric forces are found as functions of the Knudsen number and the temperatures, and their spatial distribution is analyzed.

Modeling self-consistent multi-class dynamic traffic flow

NASA Astrophysics Data System (ADS)

Cho, Hsun-Jung; Lo, Shih-Ching

2002-09-01

In this study, we present a systematic self-consistent multiclass multilane traffic model derived from the vehicular Boltzmann equation and the traffic dispersion model. The multilane domain is considered as a two-dimensional space and the interaction among vehicles in the domain is described by a dispersion model. The reason we consider a multilane domain as a two-dimensional space is that the driving behavior of road users may not be restricted by lanes, especially motorcyclists. The dispersion model, which is a nonlinear Poisson equation, is derived from the car-following theory and the equilibrium assumption. Under the concept that all kinds of users share the finite section, the density is distributed on a road by the dispersion model. In addition, the dynamic evolution of the traffic flow is determined by the systematic gas-kinetic model derived from the Boltzmann equation. Multiplying Boltzmann equation by the zeroth, first- and second-order moment functions, integrating both side of the equation and using chain rules, we can derive continuity, motion and variance equation, respectively. However, the second-order moment function, which is the square of the individual velocity, is employed by previous researches does not have physical meaning in traffic flow. Although the second-order expansion results in the velocity variance equation, additional terms may be generated. The velocity variance equation we propose is derived from multiplying Boltzmann equation by the individual velocity variance. It modifies the previous model and presents a new gas-kinetic traffic flow model. By coupling the gas-kinetic model and the dispersion model, a self-consistent system is presented.

Large eddy simulation of rotating turbulent flows and heat transfer by the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Liou, Tong-Miin; Wang, Chun-Sheng

2018-01-01

Due to its advantage in parallel efficiency and wall treatment over conventional Navier-Stokes equation-based methods, the lattice Boltzmann method (LBM) has emerged as an efficient tool in simulating turbulent heat and fluid flows. To properly simulate the rotating turbulent flow and heat transfer, which plays a pivotal role in tremendous engineering devices such as gas turbines, wind turbines, centrifugal compressors, and rotary machines, the lattice Boltzmann equations must be reformulated in a rotating coordinate. In this study, a single-rotating reference frame (SRF) formulation of the Boltzmann equations is newly proposed combined with a subgrid scale model for the large eddy simulation of rotating turbulent flows and heat transfer. The subgrid scale closure is modeled by a shear-improved Smagorinsky model. Since the strain rates are also locally determined by the non-equilibrium part of the distribution function, the calculation process is entirely local. The pressure-driven turbulent channel flow with spanwise rotation and heat transfer is used for validating the approach. The Reynolds number characterized by the friction velocity and channel half height is fixed at 194, whereas the rotation number in terms of the friction velocity and channel height ranges from 0 to 3.0. A working fluid of air is chosen, which corresponds to a Prandtl number of 0.71. Calculated results are demonstrated in terms of mean velocity, Reynolds stress, root mean square (RMS) velocity fluctuations, mean temperature, RMS temperature fluctuations, and turbulent heat flux. Good agreement is found between the present LBM predictions and previous direct numerical simulation data obtained by solving the conventional Navier-Stokes equations, which confirms the capability of the proposed SRF LBM and subgrid scale relaxation time formulation for the computation of rotating turbulent flows and heat transfer.

Generalized Boltzmann-Type Equations for Aggregation in Gases

NASA Astrophysics Data System (ADS)

Adzhiev, S. Z.; Vedenyapin, V. V.; Volkov, Yu. A.; Melikhov, I. V.

2017-12-01

The coalescence and fragmentation of particles in a dispersion system are investigated by applying kinetic theory methods, namely, by generalizing the Boltzmann kinetic equation to coalescence and fragmentation processes. Dynamic equations for the particle concentrations in the system are derived using the kinetic equations of motion. For particle coalescence and fragmentation, equations for the particle momentum, coordinate, and mass distribution functions are obtained and the coalescence and fragmentation coefficients are calculated. The equilibrium mass and velocity distribution functions of the particles in the dispersion system are found in the approximation of an active terminal group (Becker-Döring-type equation). The transition to a continuum description is performed.

Ion-Conserving Modified Poisson-Boltzmann Theory Considering a Steric Effect in an Electrolyte

NASA Astrophysics Data System (ADS)

Sugioka, Hideyuki

2016-12-01

The modified Poisson-Nernst-Planck (MPNP) and modified Poisson-Boltzmann (MPB) equations are well known as fundamental equations that consider a steric effect, which prevents unphysical ion concentrations. However, it is unclear whether they are equivalent or not. To clarify this problem, we propose an improved free energy formulation that considers a steric limit with an ion-conserving condition and successfully derive the ion-conserving modified Poisson-Boltzmann (IC-MPB) equations that are equivalent to the MPNP equations. Furthermore, we numerically examine the equivalence by comparing between the IC-MPB solutions obtained by the Newton method and the steady MPNP solutions obtained by the finite-element finite-volume method. A surprising aspect of our finding is that the MPB solutions are much different from the MPNP (IC-MPB) solutions in a confined space. We consider that our findings will significantly contribute to understanding the surface science between solids and liquids.

A Lattice Boltzmann Method for Turbomachinery Simulations

NASA Technical Reports Server (NTRS)

Hsu, A. T.; Lopez, I.

2003-01-01

Lattice Boltzmann (LB) Method is a relatively new method for flow simulations. The start point of LB method is statistic mechanics and Boltzmann equation. The LB method tries to set up its model at molecular scale and simulate the flow at macroscopic scale. LBM has been applied to mostly incompressible flows and simple geometry.

Unified implicit kinetic scheme for steady multiscale heat transfer based on the phonon Boltzmann transport equation

NASA Astrophysics Data System (ADS)

Zhang, Chuang; Guo, Zhaoli; Chen, Songze

2017-12-01

An implicit kinetic scheme is proposed to solve the stationary phonon Boltzmann transport equation (BTE) for multiscale heat transfer problem. Compared to the conventional discrete ordinate method, the present method employs a macroscopic equation to accelerate the convergence in the diffusive regime. The macroscopic equation can be taken as a moment equation for phonon BTE. The heat flux in the macroscopic equation is evaluated from the nonequilibrium distribution function in the BTE, while the equilibrium state in BTE is determined by the macroscopic equation. These two processes exchange information from different scales, such that the method is applicable to the problems with a wide range of Knudsen numbers. Implicit discretization is implemented to solve both the macroscopic equation and the BTE. In addition, a memory reduction technique, which is originally developed for the stationary kinetic equation, is also extended to phonon BTE. Numerical comparisons show that the present scheme can predict reasonable results both in ballistic and diffusive regimes with high efficiency, while the memory requirement is on the same order as solving the Fourier law of heat conduction. The excellent agreement with benchmark and the rapid converging history prove that the proposed macro-micro coupling is a feasible solution to multiscale heat transfer problems.

Involving the Navier-Stokes equations in the derivation of boundary conditions for the lattice Boltzmann method.

PubMed

Verschaeve, Joris C G

2011-06-13

By means of the continuity equation of the incompressible Navier-Stokes equations, additional physical arguments for the derivation of a formulation of the no-slip boundary condition for the lattice Boltzmann method for straight walls at rest are obtained. This leads to a boundary condition that is second-order accurate with respect to the grid spacing and conserves mass. In addition, the boundary condition is stable for relaxation frequencies close to two.

Wigner distribution functions for complex dynamical systems: the emergence of the Wigner-Boltzmann equation.

PubMed

Sels, Dries; Brosens, Fons

2013-10-01

The equation of motion for the reduced Wigner function of a system coupled to an external quantum system is presented for the specific case when the external quantum system can be modeled as a set of harmonic oscillators. The result is derived from the Wigner function formulation of the Feynman-Vernon influence functional theory. It is shown how the true self-energy for the equation of motion is connected with the influence functional for the path integral. Explicit expressions are derived in terms of the bare Wigner propagator. Finally, we show under which approximations the resulting equation of motion reduces to the Wigner-Boltzmann equation.

Boltzmann's "H"-Theorem and the Assumption of Molecular Chaos

ERIC Educational Resources Information Center

Boozer, A. D.

2011-01-01

We describe a simple dynamical model of a one-dimensional ideal gas and use computer simulations of the model to illustrate two fundamental results of kinetic theory: the Boltzmann transport equation and the Boltzmann "H"-theorem. Although the model is time-reversal invariant, both results predict that the behaviour of the gas is time-asymmetric.…

Slip Boundary Conditions for the Compressible Navier-Stokes Equations

NASA Astrophysics Data System (ADS)

Aoki, Kazuo; Baranger, Céline; Hattori, Masanari; Kosuge, Shingo; Martalò, Giorgio; Mathiaud, Julien; Mieussens, Luc

2017-11-01

The slip boundary conditions for the compressible Navier-Stokes equations are derived systematically from the Boltzmann equation on the basis of the Chapman-Enskog solution of the Boltzmann equation and the analysis of the Knudsen layer adjacent to the boundary. The resulting formulas of the slip boundary conditions are summarized with explicit values of the slip coefficients for hard-sphere molecules as well as the Bhatnagar-Gross-Krook model. These formulas, which can be applied to specific problems immediately, help to prevent the use of often used slip boundary conditions that are either incorrect or without theoretical basis.

Fundamental equations of a mixture of gas and small spherical solid particles from simple kinetic theory.

NASA Technical Reports Server (NTRS)

Pai, S. I.

1973-01-01

The fundamental equations of a mixture of a gas and pseudofluid of small spherical solid particles are derived from the Boltzmann equation of two-fluid theory. The distribution function of the gas molecules is defined in the same manner as in the ordinary kinetic theory of gases, but the distribution function for the solid particles is different from that of the gas molecules, because it is necessary to take into account the different size and physical properties of solid particles. In the proposed simple kinetic theory, two additional parameters are introduced: one is the radius of the spheres and the other is the instantaneous temperature of the solid particles in the distribution of the solid particles. The Boltzmann equation for each species of the mixture is formally written, and the transfer equations of these Boltzmann equations are derived and compared to the well-known fundamental equations of the mixture of a gas and small solid particles from continuum theory. The equations obtained reveal some insight into various terms in the fundamental equations. For instance, the partial pressure of the pseudofluid of solid particles is not negligible if the volume fraction of solid particles is not negligible as in the case of lunar ash flow.

Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

PubMed

Wang, Nuo; Zhou, Shenggao; Kekenes-Huskey, Peter M; Li, Bo; McCammon, J Andrew

2014-12-26

Mean-field methods, such as the Poisson-Boltzmann equation (PBE), are often used to calculate the electrostatic properties of molecular systems. In the past two decades, an enhancement of the PBE, the size-modified Poisson-Boltzmann equation (SMPBE), has been reported. Here, the PBE and the SMPBE are reevaluated for realistic molecular systems, namely, lipid bilayers, under eight different sets of input parameters. The SMPBE appears to reproduce the molecular dynamics simulation results better than the PBE only under specific parameter sets, but in general, it performs no better than the Stern layer correction of the PBE. These results emphasize the need for careful discussions of the accuracy of mean-field calculations on realistic systems with respect to the choice of parameters and call for reconsideration of the cost-efficiency and the significance of the current SMPBE formulation.

Trapping hydrogen atoms from a neon-gas matrix: a theoretical simulation.

PubMed

Bovino, S; Zhang, P; Kharchenko, V; Dalgarno, A

2009-08-07

Hydrogen is of critical importance in atomic and molecular physics and the development of a simple and efficient technique for trapping cold and ultracold hydrogen atoms would be a significant advance. In this study we simulate a recently proposed trap-loading mechanism for trapping hydrogen atoms released from a neon matrix. Accurate ab initio quantum calculations are reported of the neon-hydrogen interaction potential and the energy- and angular-dependent elastic scattering cross sections that control the energy transfer of initially cold atoms are obtained. They are then used to construct the Boltzmann kinetic equation, describing the energy relaxation process. Numerical solutions of the Boltzmann equation predict the time evolution of the hydrogen energy distribution function. Based on the simulations we discuss the prospects of the technique.

Discrete ellipsoidal statistical BGK model and Burnett equations

NASA Astrophysics Data System (ADS)

Zhang, Yu-Dong; Xu, Ai-Guo; Zhang, Guang-Cai; Chen, Zhi-Hua; Wang, Pei

2018-06-01

A new discrete Boltzmann model, the discrete ellipsoidal statistical Bhatnagar-Gross-Krook (ESBGK) model, is proposed to simulate nonequilibrium compressible flows. Compared with the original discrete BGK model, the discrete ES-BGK has a flexible Prandtl number. For the discrete ES-BGK model in the Burnett level, two kinds of discrete velocity model are introduced and the relations between nonequilibrium quantities and the viscous stress and heat flux in the Burnett level are established. The model is verified via four benchmark tests. In addition, a new idea is introduced to recover the actual distribution function through the macroscopic quantities and their space derivatives. The recovery scheme works not only for discrete Boltzmann simulation but also for hydrodynamic ones, for example, those based on the Navier-Stokes or the Burnett equations.

A unified gas-kinetic scheme for continuum and rarefied flows IV: Full Boltzmann and model equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Chang, E-mail: cliuaa@ust.hk; Xu, Kun, E-mail: makxu@ust.hk; Sun, Quanhua, E-mail: qsun@imech.ac.cn

Fluid dynamic equations are valid in their respective modeling scales, such as the particle mean free path scale of the Boltzmann equation and the hydrodynamic scale of the Navier–Stokes (NS) equations. With a variation of the modeling scales, theoretically there should have a continuous spectrum of fluid dynamic equations. Even though the Boltzmann equation is claimed to be valid in all scales, many Boltzmann solvers, including direct simulation Monte Carlo method, require the cell resolution to the order of particle mean free path scale. Therefore, they are still single scale methods. In order to study multiscale flow evolution efficiently, themore » dynamics in the computational fluid has to be changed with the scales. A direct modeling of flow physics with a changeable scale may become an appropriate approach. The unified gas-kinetic scheme (UGKS) is a direct modeling method in the mesh size scale, and its underlying flow physics depends on the resolution of the cell size relative to the particle mean free path. The cell size of UGKS is not limited by the particle mean free path. With the variation of the ratio between the numerical cell size and local particle mean free path, the UGKS recovers the flow dynamics from the particle transport and collision in the kinetic scale to the wave propagation in the hydrodynamic scale. The previous UGKS is mostly constructed from the evolution solution of kinetic model equations. Even though the UGKS is very accurate and effective in the low transition and continuum flow regimes with the time step being much larger than the particle mean free time, it still has space to develop more accurate flow solver in the region, where the time step is comparable with the local particle mean free time. In such a scale, there is dynamic difference from the full Boltzmann collision term and the model equations. This work is about the further development of the UGKS with the implementation of the full Boltzmann collision term in the region where it is needed. The central ingredient of the UGKS is the coupled treatment of particle transport and collision in the flux evaluation across a cell interface, where a continuous flow dynamics from kinetic to hydrodynamic scales is modeled. The newly developed UGKS has the asymptotic preserving (AP) property of recovering the NS solutions in the continuum flow regime, and the full Boltzmann solution in the rarefied regime. In the mostly unexplored transition regime, the UGKS itself provides a valuable tool for the non-equilibrium flow study. The mathematical properties of the scheme, such as stability, accuracy, and the asymptotic preserving, will be analyzed in this paper as well.« less

Core-Collapse Supernovae Explored by Multi-D Boltzmann Hydrodynamic Simulations

NASA Astrophysics Data System (ADS)

Sumiyoshi, Kohsuke; Nagakura, Hiroki; Iwakami, Wakana; Furusawa, Shun; Matsufuru, Hideo; Imakura, Akira; Yamada, Shoichi

We report the latest results of numerical simulations of core-collapse supernovae by solving multi-D neutrino-radiation hydrodynamics with Boltzmann equations. One of the longstanding issues of the explosion mechanism of supernovae has been uncertainty in the approximations of the neutrino transfer in multi-D such as the diffusion approximation and ray-by-ray method. The neutrino transfer is essential, together with 2D/3D hydrodynamical instabilities, to evaluate the neutrino heating behind the shock wave for successful explosions and to predict the neutrino burst signals. We tackled this difficult problem by utilizing our solver of the 6D Boltzmann equation for neutrinos in 3D space and 3D neutrino momentum space coupled with multi-D hydrodynamics adding special and general relativistic extensions. We have performed a set of 2D core-collapse simulations from 11M ⊙ and 15M ⊙ stars on K-computer in Japan by following long-term evolution over 400 ms after bounce to reveal the outcome from the full Boltzmann hydrodynamic simulations with a sophisticated equation of state with multi-nuclear species and updated rates for electron captures on nuclei.

An Immersed Boundary-Lattice Boltzmann Method for Simulating Particulate Flows

NASA Astrophysics Data System (ADS)

Zhang, Baili; Cheng, Ming; Lou, Jing

2013-11-01

A two-dimensional momentum exchange-based immersed boundary-lattice Boltzmann method developed by X.D. Niu et al. (2006) has been extended in three-dimensions for solving fluid-particles interaction problems. This method combines the most desirable features of the lattice Boltzmann method and the immersed boundary method by using a regular Eulerian mesh for the flow domain and a Lagrangian mesh for the moving particles in the flow field. The non-slip boundary conditions for the fluid and the particles are enforced by adding a force density term into the lattice Boltzmann equation, and the forcing term is simply calculated by the momentum exchange of the boundary particle density distribution functions, which are interpolated by the Lagrangian polynomials from the underlying Eulerian mesh. This method preserves the advantages of lattice Boltzmann method in tracking a group of particles and, at the same time, provides an alternative approach to treat solid-fluid boundary conditions. Numerical validations show that the present method is very accurate and efficient. The present method will be further developed to simulate more complex problems with particle deformation, particle-bubble and particle-droplet interactions.

Phase-field-based lattice Boltzmann model for incompressible binary fluid systems with density and viscosity contrasts.

PubMed

Zu, Y Q; He, S

2013-04-01

A lattice Boltzmann model (LBM) is proposed based on the phase-field theory to simulate incompressible binary fluids with density and viscosity contrasts. Unlike many existing diffuse interface models which are limited to density matched binary fluids, the proposed model is capable of dealing with binary fluids with moderate density ratios. A new strategy for projecting the phase field to the viscosity field is proposed on the basis of the continuity of viscosity flux. The new LBM utilizes two lattice Boltzmann equations (LBEs): one for the interface tracking and the other for solving the hydrodynamic properties. The LBE for interface tracking can recover the Chan-Hilliard equation without any additional terms; while the LBE for hydrodynamic properties can recover the exact form of the divergence-free incompressible Navier-Stokes equations avoiding spurious interfacial forces. A series of 2D and 3D benchmark tests have been conducted for validation, which include a rigid-body rotation, stationary and moving droplets, a spinodal decomposition, a buoyancy-driven bubbly flow, a layered Poiseuille flow, and the Rayleigh-Taylor instability. It is shown that the proposed method can track the interface with high accuracy and stability and can significantly and systematically reduce the parasitic current across the interface. Comparisons with momentum-based models indicate that the newly proposed velocity-based model can better satisfy the incompressible condition in the flow fields, and eliminate or reduce the velocity fluctuations in the higher-pressure-gradient region and, therefore, achieve a better numerical stability. In addition, the test of a layered Poiseuille flow demonstrates that the proposed scheme for mixture viscosity performs significantly better than the traditional mixture viscosity methods.

Global Well-Posedness of the Boltzmann Equation with Large Amplitude Initial Data

NASA Astrophysics Data System (ADS)

Duan, Renjun; Huang, Feimin; Wang, Yong; Yang, Tong

2017-07-01

The global well-posedness of the Boltzmann equation with initial data of large amplitude has remained a long-standing open problem. In this paper, by developing a new {L^∞_xL^1v\\cap L^∞_{x,v}} approach, we prove the global existence and uniqueness of mild solutions to the Boltzmann equation in the whole space or torus for a class of initial data with bounded velocity-weighted {L^∞} norm under some smallness condition on the {L^1_xL^∞_v} norm as well as defect mass, energy and entropy so that the initial data allow large amplitude oscillations. Both the hard and soft potentials with angular cut-off are considered, and the large time behavior of solutions in the {L^∞_{x,v}} norm with explicit rates of convergence are also studied.

Multi-Group Maximum Entropy Model for Translational Non-Equilibrium

NASA Technical Reports Server (NTRS)

Jayaraman, Vegnesh; Liu, Yen; Panesi, Marco

2017-01-01

The aim of the current work is to describe a new model for flows in translational non- equilibrium. Starting from the statistical description of a gas proposed by Boltzmann, the model relies on a domain decomposition technique in velocity space. Using the maximum entropy principle, the logarithm of the distribution function in each velocity sub-domain (group) is expressed with a power series in molecular velocity. New governing equations are obtained using the method of weighted residuals by taking the velocity moments of the Boltzmann equation. The model is applied to a spatially homogeneous Boltzmann equation with a Bhatnagar-Gross-Krook1(BGK) model collision operator and the relaxation of an initial non-equilibrium distribution to a Maxwellian is studied using the model. In addition, numerical results obtained using the model for a 1D shock tube problem are also reported.

Center manifolds for a class of degenerate evolution equations and existence of small-amplitude kinetic shocks

NASA Astrophysics Data System (ADS)

Pogan, Alin; Zumbrun, Kevin

2018-06-01

We construct center manifolds for a class of degenerate evolution equations including the steady Boltzmann equation and related kinetic models, establishing in the process existence and behavior of small-amplitude kinetic shock and boundary layers. Notably, for Boltzmann's equation, we show that elements of the center manifold decay in velocity at near-Maxwellian rate, in accord with the formal Chapman-Enskog picture of near-equilibrium flow as evolution along the manifold of Maxwellian states, or Grad moment approximation via Hermite polynomials in velocity. Our analysis is from a classical dynamical systems point of view, with a number of interesting modifications to accommodate ill-posedness of the underlying evolution equation.

Solutions of Boltzmann`s Equation for Mono-energetic Neutrons in an Infinite Homogeneous Medium

DOE R&D Accomplishments Database

Wigner, E. P.

1943-11-30

Boltzman's equation is solved for the case of monoenergetic neutrons created by a plane or point source in an infinite medium which has spherically symmetric scattering. The customary solution of the diffusion equation appears to be multiplied by a constant factor which is smaller than 1. In addition to this term the total neutron density contains another term which is important in the neighborhood of the source. It varies as 1/r{sup 2} in the neighborhood of a point source. (auth)

Comparison of approximate solutions to the phonon Boltzmann transport equation with the relaxation time approximation: Spherical harmonics expansions and the discrete ordinates method

NASA Astrophysics Data System (ADS)

Christenson, J. G.; Austin, R. A.; Phillips, R. J.

2018-05-01

The phonon Boltzmann transport equation is used to analyze model problems in one and two spatial dimensions, under transient and steady-state conditions. New, explicit solutions are obtained by using the P1 and P3 approximations, based on expansions in spherical harmonics, and are compared with solutions from the discrete ordinates method. For steady-state energy transfer, it is shown that analytic expressions derived using the P1 and P3 approximations agree quantitatively with the discrete ordinates method, in some cases for large Knudsen numbers, and always for Knudsen numbers less than unity. However, for time-dependent energy transfer, the PN solutions differ qualitatively from converged solutions obtained by the discrete ordinates method. Although they correctly capture the wave-like behavior of energy transfer at short times, the P1 and P3 approximations rely on one or two wave velocities, respectively, yielding abrupt, step-changes in temperature profiles that are absent when the angular dependence of the phonon velocities is captured more completely. It is shown that, with the gray approximation, the P1 approximation is formally equivalent to the so-called "hyperbolic heat equation." Overall, these results support the use of the PN approximation to find solutions to the phonon Boltzmann transport equation for steady-state conditions. Such solutions can be useful in the design and analysis of devices that involve heat transfer at nanometer length scales, where continuum-scale approaches become inaccurate.

Recurrent procedure for constructing nonisotropic matrix elements of the collision integral of the nonlinear Boltzmann equation

NASA Astrophysics Data System (ADS)

Ender, I. A.; Bakaleinikov, L. A.; Flegontova, E. Yu.; Gerasimenko, A. B.

2017-08-01

We have proposed an algorithm for the sequential construction of nonisotropic matrix elements of the collision integral, which are required to solve the nonlinear Boltzmann equation using the moments method. The starting elements of the matrix are isotropic and assumed to be known. The algorithm can be used for an arbitrary law of interactions for any ratio of the masses of colliding particles.

Nonlinear stability of the 1D Boltzmann equation in a periodic box

NASA Astrophysics Data System (ADS)

Wu, Kung-Chien

2018-05-01

We study the nonlinear stability of the Boltzmann equation in the 1D periodic box with size , where is the Knudsen number. The convergence rate is for small time region and exponential for large time region. Moreover, the exponential rate depends on the size of the domain (Knudsen number). This problem is highly nonlinear and hence we need more careful analysis to control the nonlinear term.

Statistical mechanics of unsupervised feature learning in a restricted Boltzmann machine with binary synapses

NASA Astrophysics Data System (ADS)

Huang, Haiping

2017-05-01

Revealing hidden features in unlabeled data is called unsupervised feature learning, which plays an important role in pretraining a deep neural network. Here we provide a statistical mechanics analysis of the unsupervised learning in a restricted Boltzmann machine with binary synapses. A message passing equation to infer the hidden feature is derived, and furthermore, variants of this equation are analyzed. A statistical analysis by replica theory describes the thermodynamic properties of the model. Our analysis confirms an entropy crisis preceding the non-convergence of the message passing equation, suggesting a discontinuous phase transition as a key characteristic of the restricted Boltzmann machine. Continuous phase transition is also confirmed depending on the embedded feature strength in the data. The mean-field result under the replica symmetric assumption agrees with that obtained by running message passing algorithms on single instances of finite sizes. Interestingly, in an approximate Hopfield model, the entropy crisis is absent, and a continuous phase transition is observed instead. We also develop an iterative equation to infer the hyper-parameter (temperature) hidden in the data, which in physics corresponds to iteratively imposing Nishimori condition. Our study provides insights towards understanding the thermodynamic properties of the restricted Boltzmann machine learning, and moreover important theoretical basis to build simplified deep networks.

Hypersonic Shock Wave Computations Using the Generalized Boltzmann Equation

NASA Astrophysics Data System (ADS)

Agarwal, Ramesh; Chen, Rui; Cheremisin, Felix G.

2006-11-01

Hypersonic shock structure in diatomic gases is computed by solving the Generalized Boltzmann Equation (GBE), where the internal and translational degrees of freedom are considered in the framework of quantum and classical mechanics respectively [1]. The computational framework available for the standard Boltzmann equation [2] is extended by including both the rotational and vibrational degrees of freedom in the GBE. There are two main difficulties encountered in computation of high Mach number flows of diatomic gases with internal degrees of freedom: (1) a large velocity domain is needed for accurate numerical description of the distribution function resulting in enormous computational effort in calculation of the collision integral, and (2) about 50 energy levels are needed for accurate representation of the rotational spectrum of the gas. Our methodology addresses these problems, and as a result the efficiency of calculations has increased by several orders of magnitude. The code has been validated by computing the shock structure in Nitrogen for Mach numbers up to 25 including the translational and rotational degrees of freedom. [1] Beylich, A., ``An Interlaced System for Nitrogen Gas,'' Proc. of CECAM Workshop, ENS de Lyon, France, 2000. [2] Cheremisin, F., ``Solution of the Boltzmann Kinetic Equation for High Speed Flows of a Rarefied Gas,'' Proc. of the 24th Int. Symp. on Rarefied Gas Dynamics, Bari, Italy, 2004.

Continuous surface force based lattice Boltzmann equation method for simulating thermocapillary flow

NASA Astrophysics Data System (ADS)

Zheng, Lin; Zheng, Song; Zhai, Qinglan

2016-02-01

In this paper, we extend a lattice Boltzmann equation (LBE) with continuous surface force (CSF) to simulate thermocapillary flows. The model is designed on our previous CSF LBE for athermal two phase flow, in which the interfacial tension forces and the Marangoni stresses as the results of the interface interactions between different phases are described by a conception of CSF. In this model, the sharp interfaces between different phases are separated by a narrow transition layers, and the kinetics and morphology evolution of phase separation would be characterized by an order parameter via Cahn-Hilliard equation which is solved in the frame work of LBE. The scalar convection-diffusion equation for temperature field is resolved by thermal LBE. The models are validated by thermal two layered Poiseuille flow, and two superimposed planar fluids at negligibly small Reynolds and Marangoni numbers for the thermocapillary driven convection, which have analytical solutions for the velocity and temperature. Then thermocapillary migration of two/three dimensional deformable droplet are simulated. Numerical results show that the predictions of present LBE agreed with the analytical solution/other numerical results.

Well-posedness and Scattering for the Boltzmann Equations: Soft Potential with Cut-off

NASA Astrophysics Data System (ADS)

He, Lingbing; Jiang, Jin-Cheng

2017-07-01

We prove the global existence of the unique mild solution for the Cauchy problem of the cut-off Boltzmann equation for soft potential model γ =2-N with initial data small in L^N_{x,v} where N=2,3 is the dimension. The proof relies on the existing inhomogeneous Strichartz estimates for the kinetic equation by Ovcharov (SIAM J Math Anal 43(3):1282-1310, 2011) and convolution-like estimates for the gain term of the Boltzmann collision operator by Alonso et al. (Commun Math Phys 298:293-322, 2010). The global dynamics of the solution is also characterized by showing that the small global solution scatters with respect to the kinetic transport operator in L^N_{x,v}. Also the connection between function spaces and cut-off soft potential model -N<γ <2-N is characterized in the local well-posedness result for the Cauchy problem with large initial data.

Dendritic polyelectrolytes as seen by the Poisson-Boltzmann-Flory theory.

PubMed

Kłos, J S; Milewski, J

2018-06-20

G3-G9 dendritic polyelectrolytes accompanied by counterions are investigated using the Poisson-Boltzmann-Flory theory. Within this approach we solve numerically the Poisson-Boltzmann equation for the mean electrostatic potential and minimize the Poisson-Boltzmann-Flory free energy with respect to the size of the molecules. Such a scheme enables us to inspect the conformational and electrostatic properties of the dendrimers in equilibrium based on their response to varying the dendrimer generation. The calculations indicate that the G3-G6 dendrimers exist in the polyelectrolyte regime where absorption of counterions into the volume of the molecules is minor. Trapping of ions in the interior region becomes significant for the G7-G9 dendrimers and signals the emergence of the osmotic regime. We find that the behavior of the dendritic polyelectrolytes corresponds with the degree of ion trapping. In particular, in both regimes the polyelectrolytes are swollen as compared to their neutral counterparts and the expansion factor is maximal at the crossover generation G7.

Geodesic curve-of-sight formulae for the cosmic microwave background: a unified treatment of redshift, time delay, and lensing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saito, Ryo; Naruko, Atsushi; Hiramatsu, Takashi

2014-10-01

In this paper, we introduce a new approach to a treatment of the gravitational effects (redshift, time delay and lensing) on the observed cosmic microwave background (CMB) anisotropies based on the Boltzmann equation. From the Liouville's theorem in curved spacetime, the intensity of photons is conserved along a photon geodesic when non-gravitational scatterings are absent. Motivated by this fact, we derive a second-order line-of-sight formula by integrating the Boltzmann equation along a perturbed geodesic (curve) instead of a background geodesic (line). In this approach, the separation of the gravitational and intrinsic effects are manifest. This approach can be considered asmore » a generalization of the remapping approach of CMB lensing, where all the gravitational effects can be treated on the same footing.« less

1D kinetic simulations of a short glow discharge in helium

NASA Astrophysics Data System (ADS)

Yuan, Chengxun; Bogdanov, E. A.; Eliseev, S. I.; Kudryavtsev, A. A.

2017-07-01

This paper presents a 1D model of a direct current glow discharge based on the solution of the kinetic Boltzmann equation in the two-term approximation. The model takes into account electron-electron coulomb collisions, the corresponding collision integral is written in both detailed and simplified forms. The Boltzmann equation for electrons is coupled with continuity equations for ions and metastable atoms and the Poisson equation for electric potential. Simulations are carried out self-consistently for the whole length of discharge in helium (from cathode to anode) for cases p = 1 Torr, L = 3.6 cm and p = 20 Torr, L = 1.8 mm, so that pL = 3.6 cm.Torr in both cases. It is shown that simulations based on the kinetic approach give lower values of electron temperature in plasma than fluid simulations. Peaks in spatial differential flux corresponding to the electrons originating from superelastic collisions and Penning ionization were observed in simulations. Different approaches of taking coulomb collisions into account give significantly different values of electron density and electron temperature in plasma. Analysis showed that using a simplified approach gives a non-zero contribution to the electron energy balance, which is comparable to energy losses on elastic and inelastic collisions and leads to significant errors and thus is not recommended.

A review of recent advances in the spherical harmonics expansion method for semiconductor device simulation.

PubMed

Rupp, K; Jungemann, C; Hong, S-M; Bina, M; Grasser, T; Jüngel, A

The Boltzmann transport equation is commonly considered to be the best semi-classical description of carrier transport in semiconductors, providing precise information about the distribution of carriers with respect to time (one dimension), location (three dimensions), and momentum (three dimensions). However, numerical solutions for the seven-dimensional carrier distribution functions are very demanding. The most common solution approach is the stochastic Monte Carlo method, because the gigabytes of memory requirements of deterministic direct solution approaches has not been available until recently. As a remedy, the higher accuracy provided by solutions of the Boltzmann transport equation is often exchanged for lower computational expense by using simpler models based on macroscopic quantities such as carrier density and mean carrier velocity. Recent developments for the deterministic spherical harmonics expansion method have reduced the computational cost for solving the Boltzmann transport equation, enabling the computation of carrier distribution functions even for spatially three-dimensional device simulations within minutes to hours. We summarize recent progress for the spherical harmonics expansion method and show that small currents, reasonable execution times, and rare events such as low-frequency noise, which are all hard or even impossible to simulate with the established Monte Carlo method, can be handled in a straight-forward manner. The applicability of the method for important practical applications is demonstrated for noise simulation, small-signal analysis, hot-carrier degradation, and avalanche breakdown.

Transport methods and interactions for space radiations

NASA Technical Reports Server (NTRS)

Wilson, John W.; Townsend, Lawrence W.; Schimmerling, Walter S.; Khandelwal, Govind S.; Khan, Ferdous S.; Nealy, John E.; Cucinotta, Francis A.; Simonsen, Lisa C.; Shinn, Judy L.; Norbury, John W.

1991-01-01

A review of the program in space radiation protection at the Langley Research Center is given. The relevant Boltzmann equations are given with a discussion of approximation procedures for space applications. The interaction coefficients are related to solution of the many-body Schroedinger equation with nuclear and electromagnetic forces. Various solution techniques are discussed to obtain relevant interaction cross sections with extensive comparison with experiments. Solution techniques for the Boltzmann equations are discussed in detail. Transport computer code validation is discussed through analytical benchmarking, comparison with other codes, comparison with laboratory experiments and measurements in space. Applications to lunar and Mars missions are discussed.

Physical scales in the Wigner-Boltzmann equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nedjalkov, M., E-mail: mixi@iue.tuwien.ac.at; Selberherr, S.; Ferry, D.K.

2013-01-15

The Wigner-Boltzmann equation provides the Wigner single particle theory with interactions with bosonic degrees of freedom associated with harmonic oscillators, such as phonons in solids. Quantum evolution is an interplay of two transport modes, corresponding to the common coherent particle-potential processes, or to the decoherence causing scattering due to the oscillators. Which evolution mode will dominate depends on the scales of the involved physical quantities. A dimensionless formulation of the Wigner-Boltzmann equation is obtained, where these scales appear as dimensionless strength parameters. A notion called scaling theorem is derived, linking the strength parameters to the coupling with the oscillators. Itmore » is shown that an increase of this coupling is equivalent to a reduction of both the strength of the electric potential, and the coherence length. Secondly, the existence of classes of physically different, but mathematically equivalent setups of the Wigner-Boltzmann evolution is demonstrated. - Highlights: Black-Right-Pointing-Pointer Dimensionless parameters determine the ratio of quantum or classical WB evolution. Black-Right-Pointing-Pointer The scaling theorem evaluates the decoherence effect due to scattering. Black-Right-Pointing-Pointer Evolution processes are grouped into classes of equivalence.« less

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.

PubMed

Fisicaro, G; Genovese, L; Andreussi, O; Marzari, N; Goedecker, S

2016-01-07

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fisicaro, G., E-mail: giuseppe.fisicaro@unibas.ch; Goedecker, S.; Genovese, L.

2016-01-07

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and themore » linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.« less

AN EFFICIENT HIGHER-ORDER FAST MULTIPOLE BOUNDARY ELEMENT SOLUTION FOR POISSON-BOLTZMANN BASED MOLECULAR ELECTROSTATICS

PubMed Central

Bajaj, Chandrajit; Chen, Shun-Chuan; Rand, Alexander

2011-01-01

In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson-Boltzmann equation. Our approach combines several important features including the derivative boundary formulation of the problem and a smooth approximation of the molecular surface based on the algebraic spline molecular surface. State of the art software for numerical linear algebra and the kernel independent fast multipole method is used for both simplicity and efficiency of our implementation. We perform a variety of computational experiments, testing our method on a number of actual proteins involved in molecular docking and demonstrating the effectiveness of our solver for computing molecular polarization energy. PMID:21660123

Mean-field message-passing equations in the Hopfield model and its generalizations

NASA Astrophysics Data System (ADS)

Mézard, Marc

2017-02-01

Motivated by recent progress in using restricted Boltzmann machines as preprocessing algorithms for deep neural network, we revisit the mean-field equations [belief-propagation and Thouless-Anderson Palmer (TAP) equations] in the best understood of such machines, namely the Hopfield model of neural networks, and we explicit how they can be used as iterative message-passing algorithms, providing a fast method to compute the local polarizations of neurons. In the "retrieval phase", where neurons polarize in the direction of one memorized pattern, we point out a major difference between the belief propagation and TAP equations: The set of belief propagation equations depends on the pattern which is retrieved, while one can use a unique set of TAP equations. This makes the latter method much better suited for applications in the learning process of restricted Boltzmann machines. In the case where the patterns memorized in the Hopfield model are not independent, but are correlated through a combinatorial structure, we show that the TAP equations have to be modified. This modification can be seen either as an alteration of the reaction term in TAP equations or, more interestingly, as the consequence of message passing on a graphical model with several hidden layers, where the number of hidden layers depends on the depth of the correlations in the memorized patterns. This layered structure is actually necessary when one deals with more general restricted Boltzmann machines.

Textbook Forum: Confusion in the Expressions for Transport Coefficients.

ERIC Educational Resources Information Center

Earl, Boyd L.

1989-01-01

Notes that the rigorous kinetic theory, based on the Boltzmann equation, does not yield exact results although some texts claim this to be so. Stresses that they should be presented as approximations with an indication that refinements in the values are possible. (MVL)

Theoretical and numerical study of axisymmetric lattice Boltzmann models

NASA Astrophysics Data System (ADS)

Huang, Haibo; Lu, Xi-Yun

2009-07-01

The forcing term in the lattice Boltzmann equation (LBE) is usually used to mimic Navier-Stokes equations with a body force. To derive axisymmetric model, forcing terms are incorporated into the two-dimensional (2D) LBE to mimic the additional axisymmetric contributions in 2D Navier-Stokes equations in cylindrical coordinates. Many axisymmetric lattice Boltzmann D2Q9 models were obtained through the Chapman-Enskog expansion to recover the 2D Navier-Stokes equations in cylindrical coordinates [I. Halliday , Phys. Rev. E 64, 011208 (2001); K. N. Premnath and J. Abraham, Phys. Rev. E 71, 056706 (2005); T. S. Lee, H. Huang, and C. Shu, Int. J. Mod. Phys. C 17, 645 (2006); T. Reis and T. N. Phillips, Phys. Rev. E 75, 056703 (2007); J. G. Zhou, Phys. Rev. E 78, 036701 (2008)]. The theoretical differences between them are discussed in detail. Numerical studies were also carried out by simulating two different flows to make a comparison on these models’ accuracy and τ sensitivity. It is found all these models are able to obtain accurate results and have the second-order spatial accuracy. However, the model C [J. G. Zhou, Phys. Rev. E 78, 036701 (2008)] is the most stable one in terms of τ sensitivity. It is also found that if density of fluid is defined in its usual way and not directly relevant to source terms, the lattice Boltzmann model seems more stable.

Laser short-pulse heating of an aluminum thin film: Energy transfer in electron and lattice sub-systems

NASA Astrophysics Data System (ADS)

Bin Mansoor, Saad; Sami Yilbas, Bekir

2015-08-01

Laser short-pulse heating of an aluminum thin film is considered and energy transfer in the film is formulated using the Boltzmann equation. Since the heating duration is short and the film thickness is considerably small, thermal separation of electron and lattice sub-systems is incorporated in the analysis. The electron-phonon coupling is used to formulate thermal communication of both sub-systems during the heating period. Equivalent equilibrium temperature is introduced to account for the average energy of all phonons around a local point when they redistribute adiabatically to an equilibrium state. Temperature predictions of the Boltzmann equation are compared with those obtained from the two-equation model. It is found that temperature predictions from the Boltzmann equation differ slightly from the two-equation model results. Temporal variation of equivalent equilibrium temperature does not follow the laser pulse intensity in the electron sub-system. The time occurrence of the peak equivalent equilibrium temperature differs for electron and lattice sub-systems, which is attributed to phonon scattering in the irradiated field in the lattice sub-system. In this case, time shift is observed for occurrence of the peak temperature in the lattice sub-system.

Simulation on Thermocapillary-Driven Drop Coalescence by Hybrid Lattice Boltzmann Method

NASA Astrophysics Data System (ADS)

Xie, Haiqiong; Zeng, Zhong; Zhang, Liangqi; Yokota, Yuui; Kawazoe, Yoshiyuki; Yoshikawa, Akira

2016-04-01

A hybrid two-phase model, incorporating lattice Boltzmann method (LBM) and finite difference method (FDM), was developed to investigate the coalescence of two drops during their thermocapillary migration. The lattice Boltzmann method with a multi-relaxation-time (MRT) collision model was applied to solve the flow field for incompressible binary fluids, and the method was implemented in an axisymmetric form. The deformation of the drop interface was captured with the phase-field theory, and the continuum surface force model (CSF) was adopted to introduce the surface tension, which depends on the temperature. Both phase-field equation and the energy equation were solved with the finite difference method. The effects of Marangoni number and Capillary numbers on the drop's motion and coalescence were investigated.

Lattice Boltzmann approach for complex nonequilibrium flows.

PubMed

Montessori, A; Prestininzi, P; La Rocca, M; Succi, S

2015-10-01

We present a lattice Boltzmann realization of Grad's extended hydrodynamic approach to nonequilibrium flows. This is achieved by using higher-order isotropic lattices coupled with a higher-order regularization procedure. The method is assessed for flow across parallel plates and three-dimensional flows in porous media, showing excellent agreement of the mass flow with analytical and numerical solutions of the Boltzmann equation across the full range of Knudsen numbers, from the hydrodynamic regime to ballistic motion.

Construction of non-Markovian coarse-grained models employing the Mori-Zwanzig formalism and iterative Boltzmann inversion

NASA Astrophysics Data System (ADS)

Yoshimoto, Yuta; Li, Zhen; Kinefuchi, Ikuya; Karniadakis, George Em

2017-12-01

We propose a new coarse-grained (CG) molecular simulation technique based on the Mori-Zwanzig (MZ) formalism along with the iterative Boltzmann inversion (IBI). Non-Markovian dissipative particle dynamics (NMDPD) taking into account memory effects is derived in a pairwise interaction form from the MZ-guided generalized Langevin equation. It is based on the introduction of auxiliary variables that allow for the replacement of a non-Markovian equation with a Markovian one in a higher dimensional space. We demonstrate that the NMDPD model exploiting MZ-guided memory kernels can successfully reproduce the dynamic properties such as the mean square displacement and velocity autocorrelation function of a Lennard-Jones system, as long as the memory kernels are appropriately evaluated based on the Volterra integral equation using the force-velocity and velocity-velocity correlations. Furthermore, we find that the IBI correction of a pair CG potential significantly improves the representation of static properties characterized by a radial distribution function and pressure, while it has little influence on the dynamic processes. Our findings suggest that combining the advantages of both the MZ formalism and IBI leads to an accurate representation of both the static and dynamic properties of microscopic systems that exhibit non-Markovian behavior.

SU-E-T-22: A Deterministic Solver of the Boltzmann-Fokker-Planck Equation for Dose Calculation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, X; Gao, H; Paganetti, H

2015-06-15

Purpose: The Boltzmann-Fokker-Planck equation (BFPE) accurately models the migration of photons/charged particles in tissues. While the Monte Carlo (MC) method is popular for solving BFPE in a statistical manner, we aim to develop a deterministic BFPE solver based on various state-of-art numerical acceleration techniques for rapid and accurate dose calculation. Methods: Our BFPE solver is based on the structured grid that is maximally parallelizable, with the discretization in energy, angle and space, and its cross section coefficients are derived or directly imported from the Geant4 database. The physical processes that are taken into account are Compton scattering, photoelectric effect, pairmore » production for photons, and elastic scattering, ionization and bremsstrahlung for charged particles.While the spatial discretization is based on the diamond scheme, the angular discretization synergizes finite element method (FEM) and spherical harmonics (SH). Thus, SH is used to globally expand the scattering kernel and FFM is used to locally discretize the angular sphere. As a Result, this hybrid method (FEM-SH) is both accurate in dealing with forward-peaking scattering via FEM, and efficient for multi-energy-group computation via SH. In addition, FEM-SH enables the analytical integration in energy variable of delta scattering kernel for elastic scattering with reduced truncation error from the numerical integration based on the classic SH-based multi-energy-group method. Results: The accuracy of the proposed BFPE solver was benchmarked against Geant4 for photon dose calculation. In particular, FEM-SH had improved accuracy compared to FEM, while both were within 2% of the results obtained with Geant4. Conclusion: A deterministic solver of the Boltzmann-Fokker-Planck equation is developed for dose calculation, and benchmarked against Geant4. Xiang Hong and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000) and the Shanghai Pujiang Talent Program (#14PJ1404500)« less

Gas-kinetic theory and Boltzmann equation of share price within an equilibrium market hypothesis and ad hoc strategy

NASA Astrophysics Data System (ADS)

Ausloos, M.

2000-09-01

Recent observations have indicated that the traditional equilibrium market hypothesis (EMH; also known as Efficient Market Hypothesis) is unrealistic. It is shown here that it is the analog of a Boltzmann equation in physics, thus having some bad properties of mean-field approximations like a Gaussian distribution of price fluctuations. A kinetic theory for prices can be simply derived, considering in a first approach that market actors have all identical relaxation times, and solved within a Chapman-Enskog like formalism. In closing the set of equations, (i) an equation of state with a pressure and (ii) the equilibrium (isothermal) equation for the price (taken as the order parameter) of a stock as a function of the volume of money available are obtained.

Reply to ``Comment on `Alternative approach to the solution of the dispersion relation for a generalized lattice Boltzmann equation' ''

NASA Astrophysics Data System (ADS)

Reis, T.; Phillips, T. N.

2008-12-01

In this reply to the comment by Lallemand and Luo, we defend our assertion that the alternative approach for the solution of the dispersion relation for a generalized lattice Boltzmann dispersion equation [T. Reis and T. N. Phillips, Phys. Rev. E 77, 026702 (2008)] is mathematically transparent, elegant, and easily justified. Furthermore, the rigorous perturbation analysis used by Reis and Phillips does not require the reciprocals of the relaxation parameters to be small.

Hydrodynamics beyond Navier-Stokes: exact solution to the lattice Boltzmann hierarchy.

PubMed

Ansumali, S; Karlin, I V; Arcidiacono, S; Abbas, A; Prasianakis, N I

2007-03-23

The exact solution to the hierarchy of nonlinear lattice Boltzmann (LB) kinetic equations in the stationary planar Couette flow is found at nonvanishing Knudsen numbers. A new method of solving LB kinetic equations which combines the method of moments with boundary conditions for populations enables us to derive closed-form solutions for all higher-order moments. A convergence of results suggests that the LB hierarchy with larger velocity sets is the novel way to approximate kinetic theory.

Finite difference numerical method for the superlattice Boltzmann transport equation and case comparison of CPU(C) and GPU(CUDA) implementations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Priimak, Dmitri

2014-12-01

We present a finite difference numerical algorithm for solving two dimensional spatially homogeneous Boltzmann transport equation which describes electron transport in a semiconductor superlattice subject to crossed time dependent electric and constant magnetic fields. The algorithm is implemented both in C language targeted to CPU and in CUDA C language targeted to commodity NVidia GPU. We compare performances and merits of one implementation versus another and discuss various software optimisation techniques.

3D Navier-Stokes Flow Analysis for Shared and Distributed Memory MIMD Computers

DTIC Science & Technology

1992-09-15

arithmetical averaged density or Stefan -Boltzmann constant (= 5.67032 x 10-8 ) Oai+1/2 intermediate term for Harten-Yee fluxes - k, O’ constants for k...system of algebraic equations. These equations I are solved using point Gauss- Seidel relaxation. This relaxation scheme is modified to be a lower-upper...interaction of the radiation with the gas. The radiative heat flux per unit area is then I = -(T [EwT - awTdb] (19) Here a is the Stefan Boltzmann

Modelling of electric characteristics of 150-watt peak solar panel using Boltzmann sigmoid function under various temperature and irradiance

NASA Astrophysics Data System (ADS)

Sapteka, A. A. N. G.; Narottama, A. A. N. M.; Winarta, A.; Amerta Yasa, K.; Priambodo, P. S.; Putra, N.

2018-01-01

Solar energy utilized with solar panel is a renewable energy that needs to be studied further. The site nearest to the equator, it is not surprising, receives the highest solar energy. In this paper, a modelling of electrical characteristics of 150-Watt peak solar panels using Boltzmann sigmoid function under various temperature and irradiance is reported. Current, voltage, temperature and irradiance data in Denpasar, a city located at just south of equator, was collected. Solar power meter is used to measure irradiance level, meanwhile digital thermometer is used to measure temperature of front and back panels. Short circuit current and open circuit voltage data was also collected at different temperature and irradiance level. Statistically, the electrical characteristics of 150-Watt peak solar panel can be modelled using Boltzmann sigmoid function with good fit. Therefore, it can be concluded that Boltzmann sigmoid function might be used to determine current and voltage characteristics of 150-Watt peak solar panel under various temperature and irradiance.

Mesoscopic electrohydrodynamic simulations of binary colloidal suspensions.

PubMed

Rivas, Nicolas; Frijters, Stefan; Pagonabarraga, Ignacio; Harting, Jens

2018-04-14

A model is presented for the solution of electrokinetic phenomena of colloidal suspensions in fluid mixtures. We solve the discrete Boltzmann equation with a Bhatnagar-Gross-Krook collision operator using the lattice Boltzmann method to simulate binary fluid flows. Solvent-solvent and solvent-solute interactions are implemented using a pseudopotential model. The Nernst-Planck equation, describing the kinetics of dissolved ion species, is solved using a finite difference discretization based on the link-flux method. The colloids are resolved on the lattice and coupled to the hydrodynamics and electrokinetics through appropriate boundary conditions. We present the first full integration of these three elements. The model is validated by comparing with known analytic solutions of ionic distributions at fluid interfaces, dielectric droplet deformations, and the electrophoretic mobility of colloidal suspensions. Its possibilities are explored by considering various physical systems, such as breakup of charged and neutral droplets and colloidal dynamics at either planar or spherical fluid interfaces.

Mesoscopic electrohydrodynamic simulations of binary colloidal suspensions

NASA Astrophysics Data System (ADS)

Rivas, Nicolas; Frijters, Stefan; Pagonabarraga, Ignacio; Harting, Jens

2018-04-01

A model is presented for the solution of electrokinetic phenomena of colloidal suspensions in fluid mixtures. We solve the discrete Boltzmann equation with a Bhatnagar-Gross-Krook collision operator using the lattice Boltzmann method to simulate binary fluid flows. Solvent-solvent and solvent-solute interactions are implemented using a pseudopotential model. The Nernst-Planck equation, describing the kinetics of dissolved ion species, is solved using a finite difference discretization based on the link-flux method. The colloids are resolved on the lattice and coupled to the hydrodynamics and electrokinetics through appropriate boundary conditions. We present the first full integration of these three elements. The model is validated by comparing with known analytic solutions of ionic distributions at fluid interfaces, dielectric droplet deformations, and the electrophoretic mobility of colloidal suspensions. Its possibilities are explored by considering various physical systems, such as breakup of charged and neutral droplets and colloidal dynamics at either planar or spherical fluid interfaces.

New solution decomposition and minimization schemes for Poisson-Boltzmann equation in calculation of biomolecular electrostatics

NASA Astrophysics Data System (ADS)

Xie, Dexuan

2014-10-01

The Poisson-Boltzmann equation (PBE) is one widely-used implicit solvent continuum model in the calculation of electrostatic potential energy for biomolecules in ionic solvent, but its numerical solution remains a challenge due to its strong singularity and nonlinearity caused by its singular distribution source terms and exponential nonlinear terms. To effectively deal with such a challenge, in this paper, new solution decomposition and minimization schemes are proposed, together with a new PBE analysis on solution existence and uniqueness. Moreover, a PBE finite element program package is developed in Python based on the FEniCS program library and GAMer, a molecular surface and volumetric mesh generation program package. Numerical tests on proteins and a nonlinear Born ball model with an analytical solution validate the new solution decomposition and minimization schemes, and demonstrate the effectiveness and efficiency of the new PBE finite element program package.

Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

NASA Technical Reports Server (NTRS)

Orr, Jeb S.; Powers, Joseph F.; Yang, Hong Q

2015-01-01

A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments is based upon a novel approach that relies on the global momentum conservation of the closed fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. A numerical example illustrates the method's application to prediction of bulk fluid behavior during a spacecraft ullage settling maneuver.

Poisson-Boltzmann-Nernst-Planck model

NASA Astrophysics Data System (ADS)

Zheng, Qiong; Wei, Guo-Wei

2011-05-01

The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current-voltage (I-V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I-V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time.

Poisson-Boltzmann-Nernst-Planck model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng Qiong; Wei Guowei; Department of Electrical and Computer Engineering, Michigan State University, East Lansing, Michigan 48824

2011-05-21

The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species inmore » the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current-voltage (I-V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I-V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time.« less

Poisson-Boltzmann-Nernst-Planck model.

PubMed

Zheng, Qiong; Wei, Guo-Wei

2011-05-21

The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current-voltage (I-V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I-V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time. © 2011 American Institute of Physics.

Fast Maximum Entropy Moment Closure Approach to Solving the Boltzmann Equation

NASA Astrophysics Data System (ADS)

Summy, Dustin; Pullin, Dale

2015-11-01

We describe a method for a moment-based solution of the Boltzmann Equation (BE). This is applicable to an arbitrary set of velocity moments whose transport is governed by partial-differential equations (PDEs) derived from the BE. The equations are unclosed, containing both higher-order moments and molecular-collision terms. These are evaluated using a maximum-entropy reconstruction of the velocity distribution function f (c , x , t) , from the known moments, within a finite-box domain of single-particle velocity (c) space. Use of a finite-domain alleviates known problems (Junk and Unterreiter, Continuum Mech. Thermodyn., 2002) concerning existence and uniqueness of the reconstruction. Unclosed moments are evaluated with quadrature while collision terms are calculated using any desired method. This allows integration of the moment PDEs in time. The high computational cost of the general method is greatly reduced by careful choice of the velocity moments, allowing the necessary integrals to be reduced from three- to one-dimensional in the case of strictly 1D flows. A method to extend this enhancement to fully 3D flows is discussed. Comparison with relaxation and shock-wave problems using the DSMC method will be presented. Partially supported by NSF grant DMS-1418903.

Entropic lattice Boltzmann representations required to recover Navier-Stokes flows.

PubMed

Keating, Brian; Vahala, George; Yepez, Jeffrey; Soe, Min; Vahala, Linda

2007-03-01

There are two disparate formulations of the entropic lattice Boltzmann scheme: one of these theories revolves around the analog of the discrete Boltzmann H function of standard extensive statistical mechanics, while the other revolves around the nonextensive Tsallis entropy. It is shown here that it is the nonenforcement of the pressure tensor moment constraints that lead to extremizations of entropy resulting in Tsallis-like forms. However, with the imposition of the pressure tensor moment constraint, as is fundamentally necessary for the recovery of the Navier-Stokes equations, it is proved that the entropy function must be of the discrete Boltzmann form. Three-dimensional simulations are performed which illustrate some of the differences between standard lattice Boltzmann and entropic lattice Boltzmann schemes, as well as the role played by the number of phase-space velocities used in the discretization.

Kinetic equation and nonequilibrium entropy for a quasi-two-dimensional gas.

PubMed

Brey, J Javier; Maynar, Pablo; García de Soria, M I

2016-10-01

A kinetic equation for a dilute gas of hard spheres confined between two parallel plates separated a distance smaller than two particle diameters is derived. It is a Boltzmann-like equation, which incorporates the effect of the confinement on the particle collisions. A function S(t) is constructed by adding to the Boltzmann expression a confinement contribution. Then it is shown that for the solutions of the kinetic equation, S(t) increases monotonically in time, until the system reaches a stationary inhomogeneous state, when S becomes the equilibrium entropy of the confined system as derived from equilibrium statistical mechanics. From the entropy, other equilibrium properties are obtained, and molecular dynamics simulations are used to verify some of the theoretical predictions.

Morphing Continuum Theory: A First Order Approximation to the Balance Laws

NASA Astrophysics Data System (ADS)

Wonnell, Louis; Cheikh, Mohamad Ibrahim; Chen, James

2017-11-01

Morphing Continuum Theory is constructed under the framework of Rational Continuum Mechanics (RCM) for fluid flows with inner structure. This multiscale theory has been successfully emplyed to model turbulent flows. The framework of RCM ensures the mathematical rigor of MCT, but contains new material constants related to the inner structure. The physical meanings of these material constants have yet to be determined. Here, a linear deviation from the zeroth-order Boltzmann-Curtiss distribution function is derived. When applied to the Boltzmann-Curtiss equation, a first-order approximation of the MCT governing equations is obtained. The integral equations are then related to the appropriate material constants found in the heat flux, Cauchy stress, and moment stress terms in the governing equations. These new material properties associated with the inner structure of the fluid are compared with the corresponding integrals, and a clearer physical interpretation of these coefficients emerges. The physical meanings of these material properties is determined by analyzing previous results obtained from numerical simulations of MCT for compressible and incompressible flows. The implications for the physics underlying the MCT governing equations will also be discussed. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-17-1-0154.

Lattice Boltzmann method for bosons and fermions and the fourth-order Hermite polynomial expansion.

PubMed

Coelho, Rodrigo C V; Ilha, Anderson; Doria, Mauro M; Pereira, R M; Aibe, Valter Yoshihiko

2014-04-01

The Boltzmann equation with the Bhatnagar-Gross-Krook collision operator is considered for the Bose-Einstein and Fermi-Dirac equilibrium distribution functions. We show that the expansion of the microscopic velocity in terms of Hermite polynomials must be carried to the fourth order to correctly describe the energy equation. The viscosity and thermal coefficients, previously obtained by Yang et al. [Shi and Yang, J. Comput. Phys. 227, 9389 (2008); Yang and Hung, Phys. Rev. E 79, 056708 (2009)] through the Uehling-Uhlenbeck approach, are also derived here. Thus the construction of a lattice Boltzmann method for the quantum fluid is possible provided that the Bose-Einstein and Fermi-Dirac equilibrium distribution functions are expanded to fourth order in the Hermite polynomials.

Assessment of Linear Finite-Difference Poisson-Boltzmann Solvers

PubMed Central

Wang, Jun; Luo, Ray

2009-01-01

CPU time and memory usage are two vital issues that any numerical solvers for the Poisson-Boltzmann equation have to face in biomolecular applications. In this study we systematically analyzed the CPU time and memory usage of five commonly used finite-difference solvers with a large and diversified set of biomolecular structures. Our comparative analysis shows that modified incomplete Cholesky conjugate gradient and geometric multigrid are the most efficient in the diversified test set. For the two efficient solvers, our test shows that their CPU times increase approximately linearly with the numbers of grids. Their CPU times also increase almost linearly with the negative logarithm of the convergence criterion at very similar rate. Our comparison further shows that geometric multigrid performs better in the large set of tested biomolecules. However, modified incomplete Cholesky conjugate gradient is superior to geometric multigrid in molecular dynamics simulations of tested molecules. We also investigated other significant components in numerical solutions of the Poisson-Boltzmann equation. It turns out that the time-limiting step is the free boundary condition setup for the linear systems for the selected proteins if the electrostatic focusing is not used. Thus, development of future numerical solvers for the Poisson-Boltzmann equation should balance all aspects of the numerical procedures in realistic biomolecular applications. PMID:20063271

Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies

NASA Astrophysics Data System (ADS)

Küllmer, Knut; Krämer, Andreas; Joppich, Wolfgang; Reith, Dirk; Foysi, Holger

2018-02-01

Pseudopotential-based lattice Boltzmann models are widely used for numerical simulations of multiphase flows. In the special case of multicomponent systems, the overall dynamics are characterized by the conservation equations for mass and momentum as well as an additional advection diffusion equation for each component. In the present study, we investigate how the latter is affected by the forcing scheme, i.e., by the way the underlying interparticle forces are incorporated into the lattice Boltzmann equation. By comparing two model formulations for pure multicomponent systems, namely the standard model [X. Shan and G. D. Doolen, J. Stat. Phys. 81, 379 (1995), 10.1007/BF02179985] and the explicit forcing model [M. L. Porter et al., Phys. Rev. E 86, 036701 (2012), 10.1103/PhysRevE.86.036701], we reveal that the diffusion characteristics drastically change. We derive a generalized, potential function-dependent expression for the transition point from the miscible to the immiscible regime and demonstrate that it is shifted between the models. The theoretical predictions for both the transition point and the mutual diffusion coefficient are validated in simulations of static droplets and decaying sinusoidal concentration waves, respectively. To show the universality of our analysis, two common and one new potential function are investigated. As the shift in the diffusion characteristics directly affects the interfacial properties, we additionally show that phenomena related to the interfacial tension such as the modeling of contact angles are influenced as well.

Simulating anomalous transport and multiphase segregation in porous media with the Lattice Boltzmann Method

NASA Astrophysics Data System (ADS)

Matin, Rastin; Hernandez, Anier; Misztal, Marek; Mathiesen, Joachim

2015-04-01

Many hydrodynamic phenomena ranging from flows at micron scale in porous media, large Reynolds numbers flows, non-Newtonian and multiphase flows have been simulated on computers using the lattice Boltzmann (LB) method. By solving the Lattice Boltzmann Equation on unstructured meshes in three dimensions, we have developed methods to efficiently model the fluid flow in real rock samples. We use this model to study the spatio-temporal statistics of the velocity field inside three-dimensional real geometries and investigate its relation to the, in general, anomalous transport of passive tracers for a wide range of Peclet and Reynolds numbers. We extend this model by free-energy based method, which allows us to simulate binary systems with large-density ratios in a thermodynamically consistent way and track the interface explicitly. In this presentation we will present our recent results on both anomalous transport and multiphase segregation.

Efficient kinetic method for fluid simulation beyond the Navier-Stokes equation.

PubMed

Zhang, Raoyang; Shan, Xiaowen; Chen, Hudong

2006-10-01

We present a further theoretical extension to the kinetic-theory-based formulation of the lattice Boltzmann method of Shan [J. Fluid Mech. 550, 413 (2006)]. In addition to the higher-order projection of the equilibrium distribution function and a sufficiently accurate Gauss-Hermite quadrature in the original formulation, a regularization procedure is introduced in this paper. This procedure ensures a consistent order of accuracy control over the nonequilibrium contributions in the Galerkin sense. Using this formulation, we construct a specific lattice Boltzmann model that accurately incorporates up to third-order hydrodynamic moments. Numerical evidence demonstrates that the extended model overcomes some major defects existing in conventionally known lattice Boltzmann models, so that fluid flows at finite Knudsen number Kn can be more quantitatively simulated. Results from force-driven Poiseuille flow simulations predict the Knudsen's minimum and the asymptotic behavior of flow flux at large Kn.

Free-energy-based lattice Boltzmann model for the simulation of multiphase flows with density contrast.

PubMed

Shao, J Y; Shu, C; Huang, H B; Chew, Y T

2014-03-01

A free-energy-based phase-field lattice Boltzmann method is proposed in this work to simulate multiphase flows with density contrast. The present method is to improve the Zheng-Shu-Chew (ZSC) model [Zheng, Shu, and Chew, J. Comput. Phys. 218, 353 (2006)] for correct consideration of density contrast in the momentum equation. The original ZSC model uses the particle distribution function in the lattice Boltzmann equation (LBE) for the mean density and momentum, which cannot properly consider the effect of local density variation in the momentum equation. To correctly consider it, the particle distribution function in the LBE must be for the local density and momentum. However, when the LBE of such distribution function is solved, it will encounter a severe numerical instability. To overcome this difficulty, a transformation, which is similar to the one used in the Lee-Lin (LL) model [Lee and Lin, J. Comput. Phys. 206, 16 (2005)] is introduced in this work to change the particle distribution function for the local density and momentum into that for the mean density and momentum. As a result, the present model still uses the particle distribution function for the mean density and momentum, and in the meantime, considers the effect of local density variation in the LBE as a forcing term. Numerical examples demonstrate that both the present model and the LL model can correctly simulate multiphase flows with density contrast, and the present model has an obvious improvement over the ZSC model in terms of solution accuracy. In terms of computational time, the present model is less efficient than the ZSC model, but is much more efficient than the LL model.

Thermodynamics of Highly Concentrated Aqueous Electrolytes: Based on Boltzmann's eponymous equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ally, Moonis Raza

This sharply focused book invites the reader to explore the chemical thermodynamics of highly concentrated aqueous electrolytes from a different vantage point than traditional methods. The book's foundation is deeply rooted in Ludwig Boltzmann's eponymous equation. The pathway from micro to macro thermodynamics is explained heuristically, in a step-by-step approach. Concepts and mathematical formalism are explained in detail to captivate and maintain interest as the algebra twists and turns. Every significant result is derived in a lucid and piecemeal fashion. Application of the theory is exemplified with examples. It is amazing to realize that Boltamann's simple equation contains sufficient informationmore » from which such an elaborate theory can emerge. This book is suitable for undergraduate and graduate level classes in chemical engineering, chemistry, geochemistry, environmental sciences, and those studying aerosol particles in the troposphere. Students interested in understanding how thermodynamic theories may be developed would be inspired by the methodology. The author wishes that readers get as much excitement reading this book as he did writing it.« less

Dissipative quantum transport in silicon nanowires based on Wigner transport equation

NASA Astrophysics Data System (ADS)

Barraud, Sylvain

2011-11-01

In this work, we present a one-dimensional model of quantum electron transport for silicon nanowire transistor that makes use of the Wigner function formalism and that takes into account the carrier scattering. Effect of scattering on the current-voltage (I-V) characteristics is assessed using both the relaxation time approximation and the Boltzmann collision operator. Similarly to the classical transport theory, the scattering mechanisms are included in the Wigner formulation through the addition of a collision term in the Liouville equation. As compared to the relaxation time, the Boltzmann collision operator approach is considered to be more realistic because it provides a better description of the scattering events. Within the Fermi golden rule approximation, the standard collision term is described for both acoustic phonon and surface-roughness interactions. It is introduced in the discretized version of the Liouville equation to obtain the Wigner distribution function and the current density. The model is then applied to study the impact of each scattering mechanism on short-channel electrical performance of silicon nanowire transistors for different gate lengths and nanowire widths.

Direct modeling for computational fluid dynamics

NASA Astrophysics Data System (ADS)

Xu, Kun

2015-06-01

All fluid dynamic equations are valid under their modeling scales, such as the particle mean free path and mean collision time scale of the Boltzmann equation and the hydrodynamic scale of the Navier-Stokes (NS) equations. The current computational fluid dynamics (CFD) focuses on the numerical solution of partial differential equations (PDEs), and its aim is to get the accurate solution of these governing equations. Under such a CFD practice, it is hard to develop a unified scheme that covers flow physics from kinetic to hydrodynamic scales continuously because there is no such governing equation which could make a smooth transition from the Boltzmann to the NS modeling. The study of fluid dynamics needs to go beyond the traditional numerical partial differential equations. The emerging engineering applications, such as air-vehicle design for near-space flight and flow and heat transfer in micro-devices, do require further expansion of the concept of gas dynamics to a larger domain of physical reality, rather than the traditional distinguishable governing equations. At the current stage, the non-equilibrium flow physics has not yet been well explored or clearly understood due to the lack of appropriate tools. Unfortunately, under the current numerical PDE approach, it is hard to develop such a meaningful tool due to the absence of valid PDEs. In order to construct multiscale and multiphysics simulation methods similar to the modeling process of constructing the Boltzmann or the NS governing equations, the development of a numerical algorithm should be based on the first principle of physical modeling. In this paper, instead of following the traditional numerical PDE path, we introduce direct modeling as a principle for CFD algorithm development. Since all computations are conducted in a discretized space with limited cell resolution, the flow physics to be modeled has to be done in the mesh size and time step scales. Here, the CFD is more or less a direct construction of discrete numerical evolution equations, where the mesh size and time step will play dynamic roles in the modeling process. With the variation of the ratio between mesh size and local particle mean free path, the scheme will capture flow physics from the kinetic particle transport and collision to the hydrodynamic wave propagation. Based on the direct modeling, a continuous dynamics of flow motion will be captured in the unified gas-kinetic scheme. This scheme can be faithfully used to study the unexplored non-equilibrium flow physics in the transition regime.

Forcing scheme analysis for the axisymmetric lattice Boltzmann method under incompressible limit.

PubMed

Zhang, Liangqi; Yang, Shiliang; Zeng, Zhong; Chen, Jie; Yin, Linmao; Chew, Jia Wei

2017-04-01

Because the standard lattice Boltzmann (LB) method is proposed for Cartesian Navier-Stokes (NS) equations, additional source terms are necessary in the axisymmetric LB method for representing the axisymmetric effects. Therefore, the accuracy and applicability of the axisymmetric LB models depend on the forcing schemes adopted for discretization of the source terms. In this study, three forcing schemes, namely, the trapezium rule based scheme, the direct forcing scheme, and the semi-implicit centered scheme, are analyzed theoretically by investigating their derived macroscopic equations in the diffusive scale. Particularly, the finite difference interpretation of the standard LB method is extended to the LB equations with source terms, and then the accuracy of different forcing schemes is evaluated for the axisymmetric LB method. Theoretical analysis indicates that the discrete lattice effects arising from the direct forcing scheme are part of the truncation error terms and thus would not affect the overall accuracy of the standard LB method with general force term (i.e., only the source terms in the momentum equation are considered), but lead to incorrect macroscopic equations for the axisymmetric LB models. On the other hand, the trapezium rule based scheme and the semi-implicit centered scheme both have the advantage of avoiding the discrete lattice effects and recovering the correct macroscopic equations. Numerical tests applied for validating the theoretical analysis show that both the numerical stability and the accuracy of the axisymmetric LB simulations are affected by the direct forcing scheme, which indicate that forcing schemes free of the discrete lattice effects are necessary for the axisymmetric LB method.

Modulation Doped GaAs/Al sub xGA sub (1-x)As Layered Structures with Applications to Field Effect Transistors.

DTIC Science & Technology

1982-02-15

function of the doping density at 300 and 77 K for the classical Boltzmann statistics or depletion approximation (solid line) and for the approximate...Fermi-Dirac statistics (equation (19) dotted line)• This comparison demonstrates that the deviation from Boltzmann statistics is quite noticeable...tunneling Schottky barriers cannot be obtained at these doping levels. The dotted lines are obtained when Boltzmann statistics are used in the Al Ga

Complex wet-environments in electronic-structure calculations

NASA Astrophysics Data System (ADS)

Fisicaro, Giuseppe; Genovese, Luigi; Andreussi, Oliviero; Marzari, Nicola; Goedecker, Stefan

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of an applied electrochemical potentials, including complex electrostatic screening coming from the solvent. In the present work we present a solver to handle both the Generalized Poisson and the Poisson-Boltzmann equation. A preconditioned conjugate gradient (PCG) method has been implemented for the Generalized Poisson and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations. On the other hand, a self-consistent procedure enables us to solve the Poisson-Boltzmann problem. The algorithms take advantage of a preconditioning procedure based on the BigDFT Poisson solver for the standard Poisson equation. They exhibit very high accuracy and parallel efficiency, and allow different boundary conditions, including surfaces. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and it will be released as a independent program, suitable for integration in other codes. We present test calculations for large proteins to demonstrate efficiency and performances. This work was done within the PASC and NCCR MARVEL projects. Computer resources were provided by the Swiss National Supercomputing Centre (CSCS) under Project ID s499. LG acknowledges also support from the EXTMOS EU project.

Generalized Spencer-Lewis equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filippone, W.L.

The Spencer-Lewis equation, which describes electron transport in homogeneous media when continuous slowing down theory is valid, is derived from the Boltzmann equation. Also derived is a time-dependent generalized Spencer-Lewis equation valid for inhomogeneous media. An independent verification of this last equation is obtained for the one-dimensional case using particle balance considerations.

Differential geometry based solvation model. III. Quantum formulation

PubMed Central

Chen, Zhan; Wei, Guo-Wei

2011-01-01

Solvation is of fundamental importance to biomolecular systems. Implicit solvent models, particularly those based on the Poisson-Boltzmann equation for electrostatic analysis, are established approaches for solvation analysis. However, ad hoc solvent-solute interfaces are commonly used in the implicit solvent theory. Recently, we have introduced differential geometry based solvation models which allow the solvent-solute interface to be determined by the variation of a total free energy functional. Atomic fixed partial charges (point charges) are used in our earlier models, which depends on existing molecular mechanical force field software packages for partial charge assignments. As most force field models are parameterized for a certain class of molecules or materials, the use of partial charges limits the accuracy and applicability of our earlier models. Moreover, fixed partial charges do not account for the charge rearrangement during the solvation process. The present work proposes a differential geometry based multiscale solvation model which makes use of the electron density computed directly from the quantum mechanical principle. To this end, we construct a new multiscale total energy functional which consists of not only polar and nonpolar solvation contributions, but also the electronic kinetic and potential energies. By using the Euler-Lagrange variation, we derive a system of three coupled governing equations, i.e., the generalized Poisson-Boltzmann equation for the electrostatic potential, the generalized Laplace-Beltrami equation for the solvent-solute boundary, and the Kohn-Sham equations for the electronic structure. We develop an iterative procedure to solve three coupled equations and to minimize the solvation free energy. The present multiscale model is numerically validated for its stability, consistency and accuracy, and is applied to a few sets of molecules, including a case which is difficult for existing solvation models. Comparison is made to many other classic and quantum models. By using experimental data, we show that the present quantum formulation of our differential geometry based multiscale solvation model improves the prediction of our earlier models, and outperforms some explicit solvation model. PMID:22112067

Thermal conductivity and phonon transport properties of silicon using perturbation theory and the environment-dependent interatomic potential

NASA Astrophysics Data System (ADS)

Pascual-Gutiérrez, José A.; Murthy, Jayathi Y.; Viskanta, Raymond

2009-09-01

Silicon thermal conductivities are obtained from the solution of the linearized phonon Boltzmann transport equation without the use of any parameter-fitting. Perturbation theory is used to compute the strength of three-phonon and isotope scattering mechanisms. Matrix elements based on Fermi's golden rule are computed exactly without assuming either average or mode-dependent Grüeisen parameters, and with no underlying assumptions of crystal isotropy. The environment-dependent interatomic potential is employed to describe the interatomic force constants and the perturbing Hamiltonians. A detailed methodology to accurately find three-phonon processes satisfying energy- and momentum-conservation rules is also described. Bulk silicon thermal conductivity values are computed across a range of temperatures and shown to match experimental data very well. It is found that about two-thirds of the heat transport in bulk silicon may be attributed to transverse acoustic modes. Effective relaxation times and mean free paths are computed in order to provide a more complete picture of the detailed transport mechanisms and for use with carrier transport models based on the Boltzmann transport equation.

Computation of electron transport and relaxation properties in gases based on improved multi-term approximation of Boltzmann equation

NASA Astrophysics Data System (ADS)

Cai, X. J.; Wang, X. X.; Zou, X. B.; Lu, Z. W.

2018-01-01

An understanding of electron kinetics is of importance in various applications of low temperature plasmas. We employ a series of model and real gases to investigate electron transport and relaxation properties based on improved multi-term approximation of the Boltzmann equation. First, a comparison of different methods to calculate the interaction integrals has been carried out; the effects of free parameters, such as vmax, lmax, and the arbitrary temperature Tb, on the convergence of electron transport coefficients are analyzed. Then, the modified attachment model of Ness et al. and SF6 are considered to investigate the effect of attachment on the electron transport properties. The deficiency of the pulsed Townsend technique to measure the electron transport and reaction coefficients in electronegative gases is highlighted when the reduced electric field is small. In order to investigate the effect of external magnetic field on the electron transport properties, Ar plasmas in high power impulse sputtering devices are considered. In the end, the electron relaxation properties of the Reid model under the influence of electric and magnetic fields are demonstrated.

A second-order accurate kinetic-theory-based method for inviscid compressible flows

NASA Technical Reports Server (NTRS)

Deshpande, Suresh M.

1986-01-01

An upwind method for the numerical solution of the Euler equations is presented. This method, called the kinetic numerical method (KNM), is based on the fact that the Euler equations are moments of the Boltzmann equation of the kinetic theory of gases when the distribution function is Maxwellian. The KNM consists of two phases, the convection phase and the collision phase. The method is unconditionally stable and explicit. It is highly vectorizable and can be easily made total variation diminishing for the distribution function by a suitable choice of the interpolation strategy. The method is applied to a one-dimensional shock-propagation problem and to a two-dimensional shock-reflection problem.

Accuracy of the lattice Boltzmann method for describing the behavior of a gas in the continuum limit.

PubMed

Kataoka, Takeshi; Tsutahara, Michihisa

2010-11-01

The accuracy of the lattice Boltzmann method (LBM) for describing the behavior of a gas in the continuum limit is systematically investigated. The asymptotic analysis for small Knudsen numbers is carried out to derive the corresponding fluid-dynamics-type equations, and the errors of the LBM are estimated by comparing them with the correct fluid-dynamics-type equations. We discuss the following three important cases: (I) the Mach number of the flow is much smaller than the Knudsen number, (II) the Mach number is of the same order as the Knudsen number, and (III) the Mach number is finite. From the von Karman relation, the above three cases correspond to the flows of (I) small Reynolds number, (II) finite Reynolds number, and (III) large Reynolds number, respectively. The analysis is made with the information only of the fundamental properties of the lattice Boltzmann models without stepping into their detailed form. The results are therefore applicable to various lattice Boltzmann models that satisfy the fundamental properties used in the analysis.

Bluues: a program for the analysis of the electrostatic properties of proteins based on generalized Born radii

PubMed Central

2012-01-01

Background The Poisson-Boltzmann (PB) equation and its linear approximation have been widely used to describe biomolecular electrostatics. Generalized Born (GB) models offer a convenient computational approximation for the more fundamental approach based on the Poisson-Boltzmann equation, and allows estimation of pairwise contributions to electrostatic effects in the molecular context. Results We have implemented in a single program most common analyses of the electrostatic properties of proteins. The program first computes generalized Born radii, via a surface integral and then it uses generalized Born radii (using a finite radius test particle) to perform electrostic analyses. In particular the ouput of the program entails, depending on user's requirement: 1) the generalized Born radius of each atom; 2) the electrostatic solvation free energy; 3) the electrostatic forces on each atom (currently in a dvelopmental stage); 4) the pH-dependent properties (total charge and pH-dependent free energy of folding in the pH range -2 to 18; 5) the pKa of all ionizable groups; 6) the electrostatic potential at the surface of the molecule; 7) the electrostatic potential in a volume surrounding the molecule; Conclusions Although at the expense of limited flexibility the program provides most common analyses with requirement of a single input file in PQR format. The results obtained are comparable to those obtained using state-of-the-art Poisson-Boltzmann solvers. A Linux executable with example input and output files is provided as supplementary material. PMID:22536964

On the Maxwellian distribution, symmetric form, and entropy conservation for the Euler equations

NASA Technical Reports Server (NTRS)

Deshpande, S. M.

1986-01-01

The Euler equations of gas dynamics have some very interesting properties in that the flux vector is a homogeneous function of the unknowns and the equations can be cast in symmetric hyperbolic form and satisfy the entropy conservation. The Euler equations are the moments of the Boltzmann equation of the kinetic theory of gases when the velocity distribution function is a Maxwellian. The present paper shows the relationship between the symmetrizability and the Maxwellian velocity distribution. The entropy conservation is in terms of the H-function, which is a slight modification of the H-function first introduced by Boltzmann in his famous H-theorem. In view of the H-theorem, it is suggested that the development of total H-diminishing (THD) numerical methods may be more profitable than the usual total variation diminishing (TVD) methods for obtaining wiggle-free solutions.

Foundations of radiation hydrodynamics

NASA Astrophysics Data System (ADS)

Mihalas, D.; Mihalas, B. W.

This book is the result of an attempt, over the past few years, to gather the basic tools required to do research on radiating flows in astrophysics. The microphysics of gases is discussed, taking into account the equation of state of a perfect gas, the first and second law of thermodynamics, the thermal properties of a perfect gas, the distribution function and Boltzmann's equation, the collision integral, the Maxwellian velocity distribution, Boltzmann's H-theorem, the time of relaxation, and aspects of classical statistical mechanics. Other subjects explored are related to the dynamics of ideal fluids, the dynamics of viscous and heat-conducting fluids, relativistic fluid flow, waves, shocks, winds, radiation and radiative transfer, the equations of radiation hydrodynamics, and radiating flows. Attention is given to small-amplitude disturbances, nonlinear flows, the interaction of radiation and matter, the solution of the transfer equation, acoustic waves, acoustic-gravity waves, basic concepts of special relativity, and equations of motion and energy.

Benchmark calculations of nonconservative charged-particle swarms in dc electric and magnetic fields crossed at arbitrary angles.

PubMed

Dujko, S; White, R D; Petrović, Z Lj; Robson, R E

2010-04-01

A multiterm solution of the Boltzmann equation has been developed and used to calculate transport coefficients of charged-particle swarms in gases under the influence of electric and magnetic fields crossed at arbitrary angles when nonconservative collisions are present. The hierarchy resulting from a spherical-harmonic decomposition of the Boltzmann equation in the hydrodynamic regime is solved numerically by representing the speed dependence of the phase-space distribution function in terms of an expansion in Sonine polynomials about a Maxwellian velocity distribution at an internally determined temperature. Results are given for electron swarms in certain collisional models for ionization and attachment over a range of angles between the fields and field strengths. The implicit and explicit effects of ionization and attachment on the electron-transport coefficients are considered using physical arguments. It is found that the difference between the two sets of transport coefficients, bulk and flux, resulting from the explicit effects of nonconservative collisions, can be controlled either by the variation in the magnetic field strengths or by the angles between the fields. In addition, it is shown that the phenomena of ionization cooling and/or attachment cooling/heating previously reported for dc electric fields carry over directly to the crossed electric and magnetic fields. The results of the Boltzmann equation analysis are compared with those obtained by a Monte Carlo simulation technique. The comparison confirms the theoretical basis and numerical integrity of the moment method for solving the Boltzmann equation and gives a set of well-established data that can be used to test future codes and plasma models.

Kinetic analysis of thermally relativistic flow with dissipation. II. Relativistic Boltzmann equation versus its kinetic models

NASA Astrophysics Data System (ADS)

Yano, Ryosuke; Matsumoto, Jun; Suzuki, Kojiro

2011-06-01

Thermally relativistic flow with dissipation was analyzed by solving the rarefied supersonic flow of thermally relativistic matter around a triangle prism by Yano and Suzuki [Phys. Rev. DPRVDAQ1550-7998 83, 023517 (2011)10.1103/PhysRevD.83.023517], where the Anderson-Witting (AW) model was used as a solver. In this paper, we solve the same problem, which was analyzed by Yano and Suzuki, using the relativistic Boltzmann equation (RBE). To solve the RBE, the conventional direct simulation Monte Carlo method for the nonrelativistic Boltzmann equation is extended to a new direct simulation Monte Carlo method for the RBE. Additionally, we solve the modified Marle (MM) model proposed by Yano-Suzuki-Kuroda for comparisons. The solution of the thermally relativistic shock layer around the triangle prism obtained using the relativistic Boltzmann equation is considered by focusing on profiles of macroscopic quantities, such as the density, velocity, temperature, heat flux and dynamic pressure along the stagnation streamline (SSL). Differences among profiles of the number density, velocity and temperature along the SSL obtained using the RBE, the AW and MM. models are described in the framework of the relativistic Navier-Stokes-Fourier law. Finally, distribution functions on the SSL obtained using the RBE are compared with those obtained using the AW and MM models. The distribution function inside the shock wave obtained using the RBE does not indicate a bimodal form, which is obtained using the AW and MM models, but a smooth deceleration of thermally relativistic matter inside a shock wave.

Extension of lattice Boltzmann flux solver for simulation of compressible multi-component flows

NASA Astrophysics Data System (ADS)

Yang, Li-Ming; Shu, Chang; Yang, Wen-Ming; Wang, Yan

2018-05-01

The lattice Boltzmann flux solver (LBFS), which was presented by Shu and his coworkers for solving compressible fluid flow problems, is extended to simulate compressible multi-component flows in this work. To solve the two-phase gas-liquid problems, the model equations with stiffened gas equation of state are adopted. In this model, two additional non-conservative equations are introduced to represent the material interfaces, apart from the classical Euler equations. We first convert the interface equations into the full conservative form by applying the mass equation. After that, we calculate the numerical fluxes of the classical Euler equations by the existing LBFS and the numerical fluxes of the interface equations by the passive scalar approach. Once all the numerical fluxes at the cell interface are obtained, the conservative variables at cell centers can be updated by marching the equations in time and the material interfaces can be identified via the distributions of the additional variables. The numerical accuracy and stability of present scheme are validated by its application to several compressible multi-component fluid flow problems.

Effects of nanoparticles on melting process with phase-change using the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Ibrahem, Ahmed M.; El-Amin, Mohamed F.; Sun, Shuyu

In this work, the problem of nanoparticles dispersion effects on coupled heat transfer and solid-liquid phase change has been studied. The lattice Boltzmann method (LBM) enthalpy-based is employed. The collision model of lattice Bhatnagar-Gross-Krook (LBGK) is used to solve the problem of 1D melting by conduction. On the other hand, we use the model of multi-distribution functions (MDF) to calculate the density, the velocity and the temperature for the problem of 2D melting by free convection, associated with different boundary conditions. In these simulations, the volume fractions of copper nanoparticles (0-2%) added to water-base fluid and Rayleigh numbers of 103-105. We use the Chapman-Enskog expansion to derive the governing macroscopic quantities from the mesoscopic lattice Boltzmann equation. The results obtained by these models have been compared to an analytical solution or other numerical methods. The effects of nanoparticles on conduction and natural convection during the melting process have been investigated. Moreover, the influences of nanoparticles on moving of the phase change front, the thermal conductivity and the latent heat of fusion are also studied.

A mass-conserving multiphase lattice Boltzmann model for simulation of multiphase flows

NASA Astrophysics Data System (ADS)

Niu, Xiao-Dong; Li, You; Ma, Yi-Ren; Chen, Mu-Feng; Li, Xiang; Li, Qiao-Zhong

2018-01-01

In this study, a mass-conserving multiphase lattice Boltzmann (LB) model is proposed for simulating the multiphase flows. The proposed model developed in the present study is to improve the model of Shao et al. ["Free-energy-based lattice Boltzmann model for simulation of multiphase flows with density contrast," Phys. Rev. E 89, 033309 (2014)] by introducing a mass correction term in the lattice Boltzmann model for the interface. The model of Shao et al. [(the improved Zheng-Shu-Chew (Z-S-C model)] correctly considers the effect of the local density variation in momentum equation and has an obvious improvement over the Zheng-Shu-Chew (Z-S-C) model ["A lattice Boltzmann model for multiphase flows with large density ratio," J. Comput. Phys. 218(1), 353-371 (2006)] in terms of solution accuracy. However, due to the physical diffusion and numerical dissipation, the total mass of each fluid phase cannot be conserved correctly. To solve this problem, a mass correction term, which is similar to the one proposed by Wang et al. ["A mass-conserved diffuse interface method and its application for incompressible multiphase flows with large density ratio," J. Comput. Phys. 290, 336-351 (2015)], is introduced into the lattice Boltzmann equation for the interface to compensate the mass losses or offset the mass increase. Meanwhile, to implement the wetting boundary condition and the contact angle, a geometric formulation and a local force are incorporated into the present mass-conserving LB model. The proposed model is validated by verifying the Laplace law, simulating both one and two aligned droplets splashing onto a liquid film, droplets standing on an ideal wall, droplets with different wettability splashing onto smooth wax, and bubbles rising under buoyancy. Numerical results show that the proposed model can correctly simulate multiphase flows. It was found that the mass is well-conserved in all cases considered by the model developed in the present study. The developed model has been found to perform better than the improved Z-S-C model in this aspect.

On the inclusion of mass source terms in a single-relaxation-time lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Aursjø, Olav; Jettestuen, Espen; Vinningland, Jan Ludvig; Hiorth, Aksel

2018-05-01

We present a lattice Boltzmann algorithm for incorporating a mass source in a fluid flow system. The proposed mass source/sink term, included in the lattice Boltzmann equation, maintains the Galilean invariance and the accuracy of the overall method, while introducing a mass source/sink term in the fluid dynamical equations. The method can, for instance, be used to inject or withdraw fluid from any preferred lattice node in a system. This suggests that injection and withdrawal of fluid does not have to be introduced through cumbersome, and sometimes less accurate, boundary conditions. The method also suggests that, through a chosen equation of state relating mass density to pressure, the proposed mass source term will render it possible to set a preferred pressure at any lattice node in a system. We demonstrate how this model handles injection and withdrawal of a fluid. And we show how it can be used to incorporate pressure boundaries. The accuracy of the algorithm is identified through a Chapman-Enskog expansion of the model and supported by the numerical simulations.

Fast Laplace solver approach to pore-scale permeability

NASA Astrophysics Data System (ADS)

Arns, C. H.; Adler, P. M.

2018-02-01

We introduce a powerful and easily implemented method to calculate the permeability of porous media at the pore scale using an approximation based on the Poiseulle equation to calculate permeability to fluid flow with a Laplace solver. The method consists of calculating the Euclidean distance map of the fluid phase to assign local conductivities and lends itself naturally to the treatment of multiscale problems. We compare with analytical solutions as well as experimental measurements and lattice Boltzmann calculations of permeability for Fontainebleau sandstone. The solver is significantly more stable than the lattice Boltzmann approach, uses less memory, and is significantly faster. Permeabilities are in excellent agreement over a wide range of porosities.

Computational Algorithms or Identification of Distributed Parameter Systems

DTIC Science & Technology

1993-04-24

delay-differential equations, Volterra integral equations, and partial differential equations with memory terms . In particular we investigated a...tested for estimating parameters in a Volterra integral equation arising from a viscoelastic model of a flexible structure with Boltzmann damping. In...particular, one of the parameters identified was the order of the derivative in Volterra integro-differential equations containing fractional

Phase-field-based lattice Boltzmann modeling of large-density-ratio two-phase flows

NASA Astrophysics Data System (ADS)

Liang, Hong; Xu, Jiangrong; Chen, Jiangxing; Wang, Huili; Chai, Zhenhua; Shi, Baochang

2018-03-01

In this paper, we present a simple and accurate lattice Boltzmann (LB) model for immiscible two-phase flows, which is able to deal with large density contrasts. This model utilizes two LB equations, one of which is used to solve the conservative Allen-Cahn equation, and the other is adopted to solve the incompressible Navier-Stokes equations. A forcing distribution function is elaborately designed in the LB equation for the Navier-Stokes equations, which make it much simpler than the existing LB models. In addition, the proposed model can achieve superior numerical accuracy compared with previous Allen-Cahn type of LB models. Several benchmark two-phase problems, including static droplet, layered Poiseuille flow, and spinodal decomposition are simulated to validate the present LB model. It is found that the present model can achieve relatively small spurious velocity in the LB community, and the obtained numerical results also show good agreement with the analytical solutions or some available results. Lastly, we use the present model to investigate the droplet impact on a thin liquid film with a large density ratio of 1000 and the Reynolds number ranging from 20 to 500. The fascinating phenomena of droplet splashing is successfully reproduced by the present model and the numerically predicted spreading radius exhibits to obey the power law reported in the literature.

Comparison of fluid neutral models for one-dimensional plasma edge modeling with a finite volume solution of the Boltzmann equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horsten, N., E-mail: niels.horsten@kuleuven.be; Baelmans, M.; Dekeyser, W.

2016-01-15

We derive fluid neutral approximations for a simplified 1D edge plasma model, suitable to study the neutral behavior close to the target of a nuclear fusion divertor, and compare its solutions to the solution of the corresponding kinetic Boltzmann equation. The plasma is considered as a fixed background extracted from a detached 2D simulation. We show that the Maxwellian equilibrium distribution is already obtained very close to the target, justifying the use of a fluid approximation. We compare three fluid neutral models: (i) a diffusion model; (ii) a pressure-diffusion model (i.e., a combination of a continuity and momentum equation) assumingmore » equal neutral and ion temperatures; and (iii) the pressure-diffusion model coupled to a neutral energy equation taking into account temperature differences between neutrals and ions. Partial reflection of neutrals reaching the boundaries is included in both the kinetic and fluid models. We propose two methods to obtain an incident neutral flux boundary condition for the fluid models: one based on a diffusion approximation and the other assuming a truncated Chapman-Enskog distribution. The pressure-diffusion model predicts the plasma sources very well. The diffusion boundary condition gives slightly better results overall. Although including an energy equation still improves the results, the assumption of equal ion and neutral temperature already gives a very good approximation.« less

Lattice Boltzmann method for weakly ionized isothermal plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li Huayu; Ki, Hyungson

2007-12-15

In this paper, a lattice Boltzmann method (LBM) for weakly ionized isothermal plasmas is presented by introducing a rescaling scheme for the Boltzmann transport equation. Without using this rescaling, we found that the nondimensional relaxation time used in the LBM is too large and the LBM does not produce physically realistic results. The developed model was applied to the electrostatic wave problem and the diffusion process of singly ionized helium plasmas with a 1-3% degree of ionization under an electric field. The obtained results agree well with theoretical values.

Comparison between Smoluchowski and Boltzmann approaches for self-propelled rods.

PubMed

Bertin, Eric; Baskaran, Aparna; Chaté, Hugues; Marchetti, M Cristina

2015-10-01

Considering systems of self-propelled polar particles with nematic interactions ("rods"), we compare the continuum equations describing the evolution of polar and nematic order parameters, derived either from Smoluchowski or Boltzmann equations. Our main goal is to understand the discrepancies between the continuum equations obtained so far in both frameworks. We first show that, in the simple case of point-like particles with only alignment interactions, the continuum equations obtained have the same structure in both cases. We further study, in the Smoluchowski framework, the case where an interaction force is added on top of the aligning torque. This clarifies the origin of the additional terms obtained in previous works. Our observations lead us to emphasize the need for a more involved closure scheme than the standard normal form of the distribution when dealing with active systems.

Optical display for radar sensing

NASA Astrophysics Data System (ADS)

Szu, Harold; Hsu, Charles; Willey, Jefferson; Landa, Joseph; Hsieh, Minder; Larsen, Louis V.; Krzywicki, Alan T.; Tran, Binh Q.; Hoekstra, Philip; Dillard, John T.; Krapels, Keith A.; Wardlaw, Michael; Chu, Kai-Dee

2015-05-01

Boltzmann headstone S = kB Log W turns out to be the Rosette stone for Greek physics translation optical display of the microwave sensing hieroglyphics. The LHS is the molecular entropy S measuring the degree of uniformity scattering off the sensing cross sections. The RHS is the inverse relationship (equation) predicting the Planck radiation spectral distribution parameterized by the Kelvin temperature T. Use is made of the conservation energy law of the heat capacity of Reservoir (RV) change T Δ S = -ΔE equals to the internal energy change of black box (bb) subsystem. Moreover, an irreversible thermodynamics Δ S > 0 for collision mixing toward totally larger uniformity of heat death, asserted by Boltzmann, that derived the so-called Maxwell-Boltzmann canonical probability. Given the zero boundary condition black box, Planck solved a discrete standing wave eigenstates (equation). Together with the canonical partition function (equation) an average ensemble average of all possible internal energy yielded the celebrated Planck radiation spectral (equation) where the density of states (equation). In summary, given the multispectral sensing data (equation), we applied Lagrange Constraint Neural Network (LCNN) to solve the Blind Sources Separation (BSS) for a set of equivalent bb target temperatures. From the measurements of specific value, slopes and shapes we can fit a set of Kelvin temperatures T's for each bb targets. As a result, we could apply the analytical continuation for each entropy sources along the temperature-unique Planck spectral curves always toward the RGB color temperature display for any sensing probing frequency.

Stability of Nonlinear Wave Patterns to the Bipolar Vlasov-Poisson-Boltzmann System

NASA Astrophysics Data System (ADS)

Li, Hailiang; Wang, Yi; Yang, Tong; Zhong, Mingying

2018-04-01

The main purpose of the present paper is to investigate the nonlinear stability of viscous shock waves and rarefaction waves for the bipolar Vlasov-Poisson-Boltzmann (VPB) system. To this end, motivated by the micro-macro decomposition to the Boltzmann equation in Liu and Yu (Commun Math Phys 246:133-179, 2004) and Liu et al. (Physica D 188:178-192, 2004), we first set up a new micro-macro decomposition around the local Maxwellian related to the bipolar VPB system and give a unified framework to study the nonlinear stability of the basic wave patterns to the system. Then, as applications of this new decomposition, the time-asymptotic stability of the two typical nonlinear wave patterns, viscous shock waves and rarefaction waves are proved for the 1D bipolar VPB system. More precisely, it is first proved that the linear superposition of two Boltzmann shock profiles in the first and third characteristic fields is nonlinearly stable to the 1D bipolar VPB system up to some suitable shifts without the zero macroscopic mass conditions on the initial perturbations. Then the time-asymptotic stability of the rarefaction wave fan to compressible Euler equations is proved for the 1D bipolar VPB system. These two results are concerned with the nonlinear stability of wave patterns for Boltzmann equation coupled with additional (electric) forces, which together with spectral analysis made in Li et al. (Indiana Univ Math J 65(2):665-725, 2016) sheds light on understanding the complicated dynamic behaviors around the wave patterns in the transportation of charged particles under the binary collisions, mutual interactions, and the effect of the electrostatic potential forces.

Project SQUID: The Foundations of Nonequilibrium Statistical Mechanics. Volume 1

DTIC Science & Technology

1963-06-01

equations available (Boltzmann, Landau,, Bogolubov- Balescu -Lenard) are essentially exact and cannot be improved. That isv for kinetic gases (those...effects) as well as to the newly obtained kinetic equation for plasmas (8) (Bogolubov- Balescu -Lenard equation). The hope of ob- taining correctly

Rarefied gas flows through a curved channel: Application of a diffusion-type equation

NASA Astrophysics Data System (ADS)

Aoki, Kazuo; Takata, Shigeru; Tatsumi, Eri; Yoshida, Hiroaki

2010-11-01

Rarefied gas flows through a curved two-dimensional channel, caused by a pressure or a temperature gradient, are investigated numerically by using a macroscopic equation of convection-diffusion type. The equation, which was derived systematically from the Bhatnagar-Gross-Krook model of the Boltzmann equation and diffuse-reflection boundary condition in a previous paper [K. Aoki et al., "A diffusion model for rarefied flows in curved channels," Multiscale Model. Simul. 6, 1281 (2008)], is valid irrespective of the degree of gas rarefaction when the channel width is much shorter than the scale of variations of physical quantities and curvature along the channel. Attention is also paid to a variant of the Knudsen compressor that can produce a pressure raise by the effect of the change of channel curvature and periodic temperature distributions without any help of moving parts. In the process of analysis, the macroscopic equation is (partially) extended to the case of the ellipsoidal-statistical model of the Boltzmann equation.

Modeling of monolayer charge-stabilized colloidal crystals with static hexagonal crystal lattice

NASA Astrophysics Data System (ADS)

Nagatkin, A. N.; Dyshlovenko, P. E.

2018-01-01

The mathematical model of monolayer colloidal crystals of charged hard spheres in liquid electrolyte is proposed. The particles in the monolayer are arranged into the two-dimensional hexagonal crystal lattice. The model enables finding elastic constants of the crystals from the stress-strain dependencies. The model is based on the nonlinear Poisson-Boltzmann differential equation. The Poisson-Boltzmann equation is solved numerically by the finite element method for any spatial configuration. The model has five geometrical and electrical parameters. The model is used to study the crystal with particles comparable in size with the Debye length of the electrolyte. The first- and second-order elastic constants are found for a broad range of densities. The model crystal turns out to be stable relative to small uniform stretching and shearing. It is also demonstrated that the Cauchy relation is not fulfilled in the crystal. This means that the pair effective interaction of any kind is not sufficient to proper model the elasticity of colloids within the one-component approach.

The electric double layer at a metal electrode in pure water

NASA Astrophysics Data System (ADS)

Brüesch, Peter; Christen, Thomas

2004-03-01

Pure water is a weak electrolyte that dissociates into hydronium ions and hydroxide ions. In contact with a charged electrode a double layer forms for which neither experimental nor theoretical studies exist, in contrast to electrolytes containing extrinsic ions like acids, bases, and solute salts. Starting from a self-consistent solution of the one-dimensional modified Poisson-Boltzmann equation, which takes into account activity coefficients of point-like ions, we explore the properties of the electric double layer by successive incorporation of various correction terms like finite ion size, polarization, image charge, and field dissociation. We also discuss the effect of the usual approximation of an average potential as required for the one-dimensional Poisson-Boltzmann equation, and conclude that the one-dimensional approximation underestimates the ion density. We calculate the electric potential, the ion distributions, the pH-values, the ion-size corrected activity coefficients, and the dissociation constants close to the electric double layer and compare the results for the various model corrections.

From Newton's Law to the Linear Boltzmann Equation Without Cut-Off

NASA Astrophysics Data System (ADS)

Ayi, Nathalie

2017-03-01

We provide a rigorous derivation of the linear Boltzmann equation without cut-off starting from a system of particles interacting via a potential with infinite range as the number of particles N goes to infinity under the Boltzmann-Grad scaling. More particularly, we will describe the motion of a tagged particle in a gas close to global equilibrium. The main difficulty in our context is that, due to the infinite range of the potential, a non-integrable singularity appears in the angular collision kernel, making no longer valid the single-use of Lanford's strategy. Our proof relies then on a combination of Lanford's strategy, of tools developed recently by Bodineau, Gallagher and Saint-Raymond to study the collision process, and of new duality arguments to study the additional terms associated with the long-range interaction, leading to some explicit weak estimates.

Slits, plates, and Poisson-Boltzmann theory in a local formulation of nonlocal electrostatics

NASA Astrophysics Data System (ADS)

Paillusson, Fabien; Blossey, Ralf

2010-11-01

Polar liquids like water carry a characteristic nanometric length scale, the correlation length of orientation polarizations. Continuum theories that can capture this feature commonly run under the name of “nonlocal” electrostatics since their dielectric response is characterized by a scale-dependent dielectric function ɛ(q) , where q is the wave vector; the Poisson(-Boltzmann) equation then turns into an integro-differential equation. Recently, “local” formulations have been put forward for these theories and applied to water, solvated ions, and proteins. We review the local formalism and show how it can be applied to a structured liquid in slit and plate geometries, and solve the Poisson-Boltzmann theory for a charged plate in a structured solvent with counterions. Our results establish a coherent picture of the local version of nonlocal electrostatics and show its ease of use when compared to the original formulation.

Great moments in kinetic theory: 150 years of Maxwell’s (other) equations

NASA Astrophysics Data System (ADS)

Robson, Robert E.; Mehrling, Timon J.; Osterhoff, Jens

2017-11-01

In 1867, just two years after laying the foundations of electromagnetism, J. Clerk Maxwell presented a fundamental paper on kinetic gas theory, in which he described the evolution of the gas in terms of certain ‘moments’ of its velocity distribution function. This inspired Ludwig Boltzmann to formulate his famous kinetic equation, from which followed the H-theorem and the connection with entropy. On the occasion of the 150th anniversary of publication of Maxwell's paper, we review the Maxwell-Boltzmann formalism and discuss how its generality and adaptability enable it to play a key role in describing the behaviour of a variety of systems of current interest, in both gaseous and condensed matter, and in modern-day physics and technologies which Maxwell and Boltzmann could not possibly have foreseen. In particular, we illustrate the relevance and applicability of Maxwell's formalism to the dynamic field of plasma-wakefield acceleration.

Nonequilibrium Entropy in a Shock

DOE PAGES

Margolin, Len G.

2017-07-19

In a classic paper, Morduchow and Libby use an analytic solution for the profile of a Navier–Stokes shock to show that the equilibrium thermodynamic entropy has a maximum inside the shock. There is no general nonequilibrium thermodynamic formulation of entropy; the extension of equilibrium theory to nonequililbrium processes is usually made through the assumption of local thermodynamic equilibrium (LTE). However, gas kinetic theory provides a perfectly general formulation of a nonequilibrium entropy in terms of the probability distribution function (PDF) solutions of the Boltzmann equation. In this paper I will evaluate the Boltzmann entropy for the PDF that underlies themore » Navier–Stokes equations and also for the PDF of the Mott–Smith shock solution. I will show that both monotonically increase in the shock. As a result, I will propose a new nonequilibrium thermodynamic entropy and show that it is also monotone and closely approximates the Boltzmann entropy.« less

Theory of the Lattice Boltzmann Equation: Symmetry properties of Discrete Velocity Sets

NASA Technical Reports Server (NTRS)

Rubinstein, Robert; Luo, Li-Shi

2007-01-01

In the lattice Boltzmann equation, continuous particle velocity space is replaced by a finite dimensional discrete set. The number of linearly independent velocity moments in a lattice Boltzmann model cannot exceed the number of discrete velocities. Thus, finite dimensionality introduces linear dependencies among the moments that do not exist in the exact continuous theory. Given a discrete velocity set, it is important to know to exactly what order moments are free of these dependencies. Elementary group theory is applied to the solution of this problem. It is found that by decomposing the velocity set into subsets that transform among themselves under an appropriate symmetry group, it becomes relatively straightforward to assess the behavior of moments in the theory. The construction of some standard two- and three-dimensional models is reviewed from this viewpoint, and procedures for constructing some new higher dimensional models are suggested.

Nonequilibrium Entropy in a Shock

DOE Office of Scientific and Technical Information (OSTI.GOV)

Margolin, Len G.

In a classic paper, Morduchow and Libby use an analytic solution for the profile of a Navier–Stokes shock to show that the equilibrium thermodynamic entropy has a maximum inside the shock. There is no general nonequilibrium thermodynamic formulation of entropy; the extension of equilibrium theory to nonequililbrium processes is usually made through the assumption of local thermodynamic equilibrium (LTE). However, gas kinetic theory provides a perfectly general formulation of a nonequilibrium entropy in terms of the probability distribution function (PDF) solutions of the Boltzmann equation. In this paper I will evaluate the Boltzmann entropy for the PDF that underlies themore » Navier–Stokes equations and also for the PDF of the Mott–Smith shock solution. I will show that both monotonically increase in the shock. As a result, I will propose a new nonequilibrium thermodynamic entropy and show that it is also monotone and closely approximates the Boltzmann entropy.« less

Droplet flow along the wall of rectangular channel with gradient of wettability

NASA Astrophysics Data System (ADS)

Kupershtokh, A. L.

2018-03-01

The lattice Boltzmann equations (LBE) method (LBM) is applicable for simulating the multiphysics problems of fluid flows with free boundaries, taking into account the viscosity, surface tension, evaporation and wetting degree of a solid surface. Modeling of the nonstationary motion of a drop of liquid along a solid surface with a variable level of wettability is carried out. For the computer simulation of such a problem, the three-dimensional lattice Boltzmann equations method D3Q19 is used. The LBE method allows us to parallelize the calculations on multiprocessor graphics accelerators using the CUDA programming technology.

A differential equation for the Generalized Born radii.

PubMed

Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

2013-06-28

The Generalized Born (GB) model offers a convenient way of representing electrostatics in complex macromolecules like proteins or nucleic acids. The computation of atomic GB radii is currently performed by different non-local approaches involving volume or surface integrals. Here we obtain a non-linear second-order partial differential equation for the Generalized Born radius, which may be solved using local iterative algorithms. The equation is derived under the assumption that the usual GB approximation to the reaction field obeys Laplace's equation. The equation admits as particular solutions the correct GB radii for the sphere and the plane. The tests performed on a set of 55 different proteins show an overall agreement with other reference GB models and "perfect" Poisson-Boltzmann based values.

Numerical investigation of nonlinear fluid-structure interaction dynamic behaviors under a general Immersed Boundary-Lattice Boltzmann-Finite Element method

NASA Astrophysics Data System (ADS)

Gong, Chun-Lin; Fang, Zhe; Chen, Gang

A numerical approach based on the immersed boundary (IB), lattice Boltzmann and nonlinear finite element method (FEM) is proposed to simulate hydrodynamic interactions of very flexible objects. In the present simulation framework, the motion of fluid is obtained by solving the discrete lattice Boltzmann equations on Eulerian grid, the behaviors of flexible objects are calculated through nonlinear dynamic finite element method, and the interactive forces between them are implicitly obtained using velocity correction IB method which satisfies the no-slip conditions well at the boundary points. The efficiency and accuracy of the proposed Immersed Boundary-Lattice Boltzmann-Finite Element method is first validated by a fluid-structure interaction (F-SI) benchmark case, in which a flexible filament flaps behind a cylinder in channel flow, then the nonlinear vibration mechanism of the cylinder-filament system is investigated by altering the Reynolds number of flow and the material properties of filament. The interactions between two tandem and side-by-side identical objects in a uniform flow are also investigated, and the in-phase and out-of-phase flapping behaviors are captured by the proposed method.

BRYNTRN: A baryon transport computer code, computation procedures and data base

NASA Technical Reports Server (NTRS)

Wilson, John W.; Townsend, Lawrence W.; Chun, Sang Y.; Buck, Warren W.; Khan, Ferdous; Cucinotta, Frank

1988-01-01

The development is described of an interaction data base and a numerical solution to the transport of baryons through the arbitrary shield material based on a straight ahead approximation of the Boltzmann equation. The code is most accurate for continuous energy boundary values but gives reasonable results for discrete spectra at the boundary with even a relatively coarse energy grid (30 points) and large spatial increments (1 cm in H2O).

Theoretical prediction of the electronic transport properties of the Al-Cu alloys based on the first-principle calculation and Boltzmann transport equation

NASA Astrophysics Data System (ADS)

Choi, Garam; Lee, Won Bo

Metal alloys, especially Al-based, are commonly-used materials for various industrial applications. In this paper, the Al-Cu alloys with varying the Al-Cu ratio were investigated based on the first-principle calculation using density functional theory. And the electronic transport properties of the Al-Cu alloys were carried out using Boltzmann transport theory. From the results, the transport properties decrease with Cu-containing ratio at the temperature from moderate to high, but with non-linearity. It is inferred by various scattering effects from the calculation results with relaxation time approximation. For the Al-Cu alloy system, where it is hard to find the reliable experimental data for various alloys, it supports understanding and expectation for the thermal electrical properties from the theoretical prediction. Theoretical and computational soft matters laboratory.

Collision group and renormalization of the Boltzmann collision integral.

PubMed

Saveliev, V L; Nanbu, K

2002-05-01

On the basis of a recently discovered collision group [V. L. Saveliev, in Rarefied Gas Dynamics: 22nd International Symposium, edited by T. J. Bartel and M. Gallis, AIP Conf. Proc. No. 585 (AIP, Melville, NY, 2001), p. 101], the Boltzmann collision integral is exactly rewritten in two parts. The first part describes the scattering of particles with small angles. In this part the infinity due to the infinite cross sections is extracted from the Boltzmann collision integral. Moreover, the Boltzmann collision integral is represented as a divergence of the flow in velocity space. Owing to this, the role of collisions in the kinetic equation can be interpreted in terms of the nonlocal friction force that depends on the distribution function.

Collision group and renormalization of the Boltzmann collision integral

NASA Astrophysics Data System (ADS)

Saveliev, V. L.; Nanbu, K.

2002-05-01

On the basis of a recently discovered collision group [V. L. Saveliev, in Rarefied Gas Dynamics: 22nd International Symposium, edited by T. J. Bartel and M. Gallis, AIP Conf. Proc. No. 585 (AIP, Melville, NY, 2001), p. 101], the Boltzmann collision integral is exactly rewritten in two parts. The first part describes the scattering of particles with small angles. In this part the infinity due to the infinite cross sections is extracted from the Boltzmann collision integral. Moreover, the Boltzmann collision integral is represented as a divergence of the flow in velocity space. Owing to this, the role of collisions in the kinetic equation can be interpreted in terms of the nonlocal friction force that depends on the distribution function.

Boltzmann-type control of opinion consensus through leaders

PubMed Central

Albi, G.; Pareschi, L.; Zanella, M.

2014-01-01

The study of formations and dynamics of opinions leading to the so-called opinion consensus is one of the most important areas in mathematical modelling of social sciences. Following the Boltzmann-type control approach recently introduced by the first two authors, we consider a group of opinion leaders who modify their strategy accordingly to an objective functional with the aim of achieving opinion consensus. The main feature of the Boltzmann-type control is that, owing to an instantaneous binary control formulation, it permits the minimization of the cost functional to be embedded into the microscopic leaders’ interactions of the corresponding Boltzmann equation. The related Fokker–Planck asymptotic limits are also derived, which allow one to give explicit expressions of stationary solutions. The results demonstrate the validity of the Boltzmann-type control approach and the capability of the leaders’ control to strategically lead the followers’ opinion. PMID:25288820

Relativistic H-theorem and nonextensive kinetic theory

NASA Astrophysics Data System (ADS)

Silva, R.; Lima, J. A. S.

2003-08-01

In 1988 Tsallis proposed a striking generalization of the Boltzmann-Gibbs entropy functional form given by [1] (1) where kB is Boltzmann's constant, pi is the probability of the i-th microstate, and the parameter q is any real number. Nowadays, the q-thermostatistics associated with Sq is being hailed as the possible basis of a theoretical framework appropriate to deal with nonextensive settings. There is a growing body of evidence suggesting that Sq provides a convenient frame for the thermostatistical analysis of many physical systems and processes ranging from the laboratory scale to the astrophysical domain [2]. However, all the basic results, including the proof of the H-theorem has been worked in the classical non-relativistic domain [3]. In this context we discuss the relativistic kinetic foundations of the Tsallis' nonextensive approach through the full Boltzmann's transport equation. Our analysis follows from a nonextensive generalization of the "molecular chaos hypothesis". For q > 0, the q-transport equation satisfies a relativistic H-theorem based on Tsallis entropy. It is also proved that the collisional equilibrium is given by the relativistic Tsallis' q-nonextensive velocity distribution. References [1] C. Tsallis, J. Stat. Phys. 52, 479 (1988). [2] J. A. S. Lima, R. Silva, and J. Santos, Astron. and Astrophys. 396, 309 (2002). [3] J. A. S. Lima, R. Silva, and A. R. Plastino, Phys. Rev. Lett. 86, 2938 (2001).

Transport of Multivalent Electrolyte Mixtures in Micro- and Nanochannels

DTIC Science & Technology

2013-11-08

equations for this process are the unsteady Navier-Stokes equations along with continuity and the Poisson- Nernst -Planck system for the electro- static part...about five times the Debye screening length D (the 1/e lengthscale for the potential from the solution of the linearized Poisson- Boltzmann equation

Coupling lattice Boltzmann and continuum equations for flow and reactive transport in porous media.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coon, Ethan; Porter, Mark L.; Kang, Qinjun

2012-06-18

In spatially and temporally localized instances, capturing sub-reservoir scale information is necessary. Capturing sub-reservoir scale information everywhere is neither necessary, nor computationally possible. The lattice Boltzmann Method for solving pore-scale systems. At the pore-scale, LBM provides an extremely scalable, efficient way of solving Navier-Stokes equations on complex geometries. Coupling pore-scale and continuum scale systems via domain decomposition. By leveraging the interpolations implied by pore-scale and continuum scale discretizations, overlapping Schwartz domain decomposition is used to ensure continuity of pressure and flux. This approach is demonstrated on a fractured medium, in which Navier-Stokes equations are solved within the fracture while Darcy'smore » equation is solved away from the fracture Coupling reactive transport to pore-scale flow simulators allows hybrid approaches to be extended to solve multi-scale reactive transport.« less

The linear Boltzmann equation in slab geometry - Development and verification of a reliable and efficient solution

NASA Technical Reports Server (NTRS)

Stamnes, K.; Lie-Svendsen, O.; Rees, M. H.

1991-01-01

The linear Boltzmann equation can be cast in a form mathematically identical to the radiation-transport equation. A multigroup procedure is used to reduce the energy (or velocity) dependence of the transport equation to a series of one-speed problems. Each of these one-speed problems is equivalent to the monochromatic radiative-transfer problem, and existing software is used to solve this problem in slab geometry. The numerical code conserves particles in elastic collisions. Generic examples are provided to illustrate the applicability of this approach. Although this formalism can, in principle, be applied to a variety of test particle or linearized gas dynamics problems, it is particularly well-suited to study the thermalization of suprathermal particles interacting with a background medium when the thermal motion of the background cannot be ignored. Extensions of the formalism to include external forces and spherical geometry are also feasible.

Optimal preconditioning of lattice Boltzmann methods

NASA Astrophysics Data System (ADS)

Izquierdo, Salvador; Fueyo, Norberto

2009-09-01

A preconditioning technique to accelerate the simulation of steady-state problems using the single-relaxation-time (SRT) lattice Boltzmann (LB) method was first proposed by Guo et al. [Z. Guo, T. Zhao, Y. Shi, Preconditioned lattice-Boltzmann method for steady flows, Phys. Rev. E 70 (2004) 066706-1]. The key idea in this preconditioner is to modify the equilibrium distribution function in such a way that, by means of a Chapman-Enskog expansion, a time-derivative preconditioner of the Navier-Stokes (NS) equations is obtained. In the present contribution, the optimal values for the free parameter γ of this preconditioner are searched both numerically and theoretically; the later with the aid of linear-stability analysis and with the condition number of the system of NS equations. The influence of the collision operator, single- versus multiple-relaxation-times (MRT), is also studied. Three steady-state laminar test cases are used for validation, namely: the two-dimensional lid-driven cavity, a two-dimensional microchannel and the three-dimensional backward-facing step. Finally, guidelines are suggested for an a priori definition of optimal preconditioning parameters as a function of the Reynolds and Mach numbers. The new optimally preconditioned MRT method derived is shown to improve, simultaneously, the rate of convergence, the stability and the accuracy of the lattice Boltzmann simulations, when compared to the non-preconditioned methods and to the optimally preconditioned SRT one. Additionally, direct time-derivative preconditioning of the LB equation is also studied.

Studying the validity of relativistic hydrodynamics with a new exact solution of the Boltzmann equation

NASA Astrophysics Data System (ADS)

Denicol, Gabriel; Heinz, Ulrich; Martinez, Mauricio; Noronha, Jorge; Strickland, Michael

2014-12-01

We present an exact solution to the Boltzmann equation which describes a system undergoing boost-invariant longitudinal and azimuthally symmetric radial expansion for arbitrary shear viscosity to entropy density ratio. This new solution is constructed by considering the conformal map between Minkowski space and the direct product of three-dimensional de Sitter space with a line. The resulting solution respects S O (3 )q⊗S O (1 ,1 )⊗Z2 symmetry. We compare the exact kinetic solution with exact solutions of the corresponding macroscopic equations that were obtained from the kinetic theory in ideal and second-order viscous hydrodynamic approximations. The macroscopic solutions are obtained in de Sitter space and are subject to the same symmetries used to obtain the exact kinetic solution.

Development of a Prototype Lattice Boltzmann Code for CFD of Fusion Systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pattison, Martin J; Premnath, Kannan N; Banerjee, Sanjoy

2007-02-26

Designs of proposed fusion reactors, such as the ITER project, typically involve the use of liquid metals as coolants in components such as heat exchangers, which are generally subjected to strong magnetic fields. These fields induce electric currents in the fluids, resulting in magnetohydrodynamic (MHD) forces which have important effects on the flow. The objective of this SBIR project was to develop computational techniques based on recently developed lattice Boltzmann techniques for the simulation of these MHD flows and implement them in a computational fluid dynamics (CFD) code for the study of fluid flow systems encountered in fusion engineering. Themore » code developed during this project, solves the lattice Boltzmann equation, which is a kinetic equation whose behaviour represents fluid motion. This is in contrast to most CFD codes which are based on finite difference/finite volume based solvers. The lattice Boltzmann method (LBM) is a relatively new approach which has a number of advantages compared with more conventional methods such as the SIMPLE or projection method algorithms that involve direct solution of the Navier-Stokes equations. These are that the LBM is very well suited to parallel processing, with almost linear scaling even for very large numbers of processors. Unlike other methods, the LBM does not require solution of a Poisson pressure equation leading to a relatively fast execution time. A particularly attractive property of the LBM is that it can handle flows in complex geometries very easily. It can use simple rectangular grids throughout the computational domain -- generation of a body-fitted grid is not required. A recent advance in the LBM is the introduction of the multiple relaxation time (MRT) model; the implementation of this model greatly enhanced the numerical stability when used in lieu of the single relaxation time model, with only a small increase in computer time. Parallel processing was implemented using MPI and demonstrated the ability of the LBM to scale almost linearly. The equation for magnetic induction was also solved using a lattice Boltzmann method. This approach has the advantage that it fits in well to the framework used for the hydrodynamic equations, but more importantly that it preserves the ability of the code to run efficiently on parallel architectures. Since the LBM is a relatively recent model, a number of new developments were needed to solve the magnetic induction equation for practical problems. Existing methods were only suitable for cases where the fluid viscosity and the magnetic resistivity are of the same order, and a preconditioning method was used to allow the simulation of liquid metals, where these properties differ by several orders of magnitude. An extension of this method to the hydrodynamic equations allowed faster convergence to steady state. A new method of imposing boundary conditions using an extrapolation technique was derived, enabling the magnetic field at a boundary to be specified. Also, a technique by which the grid can be stretched was formulated to resolve thin layers at high imposed magnetic fields, allowing flows with Hartmann numbers of several thousand to be quickly and efficiently simulated. In addition, a module has been developed to calculate the temperature field and heat transfer. This uses a total variation diminishing scheme to solve the equations and is again very amenable to parallelisation. Although, the module was developed with thermal modelling in mind, it can also be applied to passive scalar transport. The code is fully three dimensional and has been applied to a wide variety of cases, including both laminar and turbulent flows. Validations against a series of canonical problems involving both MHD effects and turbulence have clearly demonstrated the ability of the LBM to properly model these types of flow. As well as applications to fusion engineering, the resulting code is flexible enough to be applied to a wide range of other flows, in particular those requiring parallel computations with many processors. For example, at present it is being used for studies in aerodynamics and acoustics involving flows at high Reynolds numbers. It is anticipated that it will be used for multiphase flow applications in the near future.« less

Condensation of monovalent and divalent metal ions on a Langmuir monolayer

NASA Astrophysics Data System (ADS)

Bloch, J. Mati; Yun, Wenbing

1990-01-01

A system that consists of a monolayer spread on a solution containing a monovalent and a divalent ion is investigated. The solution of the Poisson-Boltzmann-Stern equation for this system indicates that the metal ions segregating to the surface can be found in two distinct states. Divalent ions are chemically condensed on the monolayer, while monovalent ions are electrically attracted to it. We derive simple expressions for the charge left on the surfactant monolayer and the amount of metal ions condensed on the monolayer. These formulas reproduce very accurately (to within pro milles) the values obtained using the nonlinear Grahame equation and eliminate the need to solve that equation. That permits a simple identification of the state of the surfactant monolayer and we propose a universal condensation chart that characterizes the state of the surfactant. We further derive a chemical equilibrium equation for the surface components that has considerable range of validity. This equation requires a knowledge of the bulk concentrations only, and thus allows in many cases the identification of the state of the monolayer, avoiding the need to solve the full nonlinear Poisson-Boltzmann equation. All existing experimental results on Langmuir systems are in good agreement with the one-dimensional Poisson-Boltzmann-Stern model with no adjustable parameters. Several of these fits are presented in this work and are also mapped on the condensation chart. Our calculations point to some characteristic differences between the monovalent and the divalent ions that explain why it is possible to build Langmuir-Blodgett multilayers from divalent compensated surfactants but not from monovalent ones.

Quantum dynamics in continuum for proton transport II: Variational solvent-solute interface.

PubMed

Chen, Duan; Chen, Zhan; Wei, Guo-Wei

2012-01-01

Proton transport plays an important role in biological energy transduction and sensory systems. Therefore, it has attracted much attention in biological science and biomedical engineering in the past few decades. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins involving continuum, atomic, and quantum descriptions, assisted with the evolution, formation, and visualization of membrane channel surfaces. We describe proton dynamics quantum mechanically via a new density functional theory based on the Boltzmann statistics, while implicitly model numerous solvent molecules as a dielectric continuum to reduce the number of degrees of freedom. The density of all other ions in the solvent is assumed to obey the Boltzmann distribution in a dynamic manner. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic scale. A variational solute-solvent interface is designed to separate the explicit molecule and implicit solvent regions. We formulate a total free-energy functional to put proton kinetic and potential energies, the free energy of all other ions, and the polar and nonpolar energies of the whole system on an equal footing. The variational principle is employed to derive coupled governing equations for the proton transport system. Generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation, and generalized Kohn-Sham equation are obtained from the present variational framework. The variational solvent-solute interface is generated and visualized to facilitate the multiscale discrete/continuum/quantum descriptions. Theoretical formulations for the proton density and conductance are constructed based on fundamental laws of physics. A number of mathematical algorithms, including the Dirichlet-to-Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov space techniques are utilized to implement the proposed model in a computationally efficient manner. The gramicidin A channel is used to validate the performance of the proposed proton transport model and demonstrate the efficiency of the proposed mathematical algorithms. The proton channel conductances are studied over a number of applied voltages and reference concentrations. A comparison with experimental data verifies the present model predictions and confirms the proposed model. Copyright © 2011 John Wiley & Sons, Ltd.

High-order regularization in lattice-Boltzmann equations

NASA Astrophysics Data System (ADS)

Mattila, Keijo K.; Philippi, Paulo C.; Hegele, Luiz A.

2017-04-01

A lattice-Boltzmann equation (LBE) is the discrete counterpart of a continuous kinetic model. It can be derived using a Hermite polynomial expansion for the velocity distribution function. Since LBEs are characterized by discrete, finite representations of the microscopic velocity space, the expansion must be truncated and the appropriate order of truncation depends on the hydrodynamic problem under investigation. Here we consider a particular truncation where the non-equilibrium distribution is expanded on a par with the equilibrium distribution, except that the diffusive parts of high-order non-equilibrium moments are filtered, i.e., only the corresponding advective parts are retained after a given rank. The decomposition of moments into diffusive and advective parts is based directly on analytical relations between Hermite polynomial tensors. The resulting, refined regularization procedure leads to recurrence relations where high-order non-equilibrium moments are expressed in terms of low-order ones. The procedure is appealing in the sense that stability can be enhanced without local variation of transport parameters, like viscosity, or without tuning the simulation parameters based on embedded optimization steps. The improved stability properties are here demonstrated using the perturbed double periodic shear layer flow and the Sod shock tube problem as benchmark cases.

Hilbert's sixth problem and the failure of the Boltzmann to Euler limit

NASA Astrophysics Data System (ADS)

Slemrod, Marshall

2018-04-01

This paper addresses the main issue of Hilbert's sixth problem, namely the rigorous passage of solutions to the mesoscopic Boltzmann equation to macroscopic solutions of the Euler equations of compressible gas dynamics. The results of the paper are that (i) in general Hilbert's program will fail because of the appearance of van der Waals-Korteweg capillarity terms in a macroscopic description of motion of a gas, and (ii) the van der Waals-Korteweg theory itself might satisfy Hilbert's quest for a map from the `atomistic view' to the laws of motion of continua. This article is part of the theme issue `Hilbert's sixth problem'.

Isotropic matrix elements of the collision integral for the Boltzmann equation

NASA Astrophysics Data System (ADS)

Ender, I. A.; Bakaleinikov, L. A.; Flegontova, E. Yu.; Gerasimenko, A. B.

2017-09-01

We have proposed an algorithm for constructing matrix elements of the collision integral for the nonlinear Boltzmann equation isotropic in velocities. These matrix elements have been used to start the recurrent procedure for calculating matrix elements of the velocity-nonisotropic collision integral described in our previous publication. In addition, isotropic matrix elements are of independent interest for calculating isotropic relaxation in a number of physical kinetics problems. It has been shown that the coefficients of expansion of isotropic matrix elements in Ω integrals are connected by the recurrent relations that make it possible to construct the procedure of their sequential determination.

Unified solution of the Boltzmann equation for electron and ion velocity distribution functions and transport coefficients in weakly ionized plasmas

NASA Astrophysics Data System (ADS)

Konovalov, Dmitry A.; Cocks, Daniel G.; White, Ronald D.

2017-10-01

The velocity distribution function and transport coefficients for charged particles in weakly ionized plasmas are calculated via a multi-term solution of Boltzmann's equation and benchmarked using a Monte-Carlo simulation. A unified framework for the solution of the original full Boltzmann's equation is presented which is valid for ions and electrons, avoiding any recourse to approximate forms of the collision operator in various limiting mass ratio cases. This direct method using Lebedev quadratures over the velocity and scattering angles avoids the need to represent the ion mass dependence in the collision operator through an expansion in terms of the charged particle to neutral mass ratio. For the two-temperature Burnett function method considered in this study, this amounts to avoiding the need for the complex Talmi-transformation methods and associated mass-ratio expansions. More generally, we highlight the deficiencies in the two-temperature Burnett function method for heavy ions at high electric fields to calculate the ion velocity distribution function, even though the transport coefficients have converged. Contribution to the Topical Issue "Physics of Ionized Gases (SPIG 2016)", edited by Goran Poparic, Bratislav Obradovic, Dragana Maric and Aleksandar Milosavljevic.

almaBTE : A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials

NASA Astrophysics Data System (ADS)

Carrete, Jesús; Vermeersch, Bjorn; Katre, Ankita; van Roekeghem, Ambroise; Wang, Tao; Madsen, Georg K. H.; Mingo, Natalio

2017-11-01

almaBTE is a software package that solves the space- and time-dependent Boltzmann transport equation for phonons, using only ab-initio calculated quantities as inputs. The program can predictively tackle phonon transport in bulk crystals and alloys, thin films, superlattices, and multiscale structures with size features in the nm- μm range. Among many other quantities, the program can output thermal conductances and effective thermal conductivities, space-resolved average temperature profiles, and heat-current distributions resolved in frequency and space. Its first-principles character makes almaBTE especially well suited to investigate novel materials and structures. This article gives an overview of the program structure and presents illustrative examples for some of its uses. PROGRAM SUMMARY Program Title:almaBTE Program Files doi:http://dx.doi.org/10.17632/8tfzwgtp73.1 Licensing provisions: Apache License, version 2.0 Programming language: C++ External routines/libraries: BOOST, MPI, Eigen, HDF5, spglib Nature of problem: Calculation of temperature profiles, thermal flux distributions and effective thermal conductivities in structured systems where heat is carried by phonons Solution method: Solution of linearized phonon Boltzmann transport equation, Variance-reduced Monte Carlo

Perfect fluidity of a dissipative system: Analytical solution for the Boltzmann equation in AdS 2 Ⓧ S 2

DOE PAGES

Noronha, Jorge; Denicol, Gabriel S.

2015-12-30

In this paper we obtain an analytical solution of the relativistic Boltzmann equation under the relaxation time approximation that describes the out-of-equilibrium dynamics of a radially expanding massless gas. This solution is found by mapping this expanding system in flat spacetime to a static flow in the curved spacetime AdS 2 Ⓧ S 2. We further derive explicit analytic expressions for the momentum dependence of the single-particle distribution function as well as for the spatial dependence of its moments. We find that this dissipative system has the ability to flow as a perfect fluid even though its entropy density doesmore » not match the equilibrium form. The nonequilibrium contribution to the entropy density is shown to be due to higher-order scalar moments (which possess no hydrodynamical interpretation) of the Boltzmann equation that can remain out of equilibrium but do not couple to the energy-momentum tensor of the system. Furthermore, in this system the slowly moving hydrodynamic degrees of freedom can exhibit true perfect fluidity while being totally decoupled from the fast moving, nonhydrodynamical microscopic degrees of freedom that lead to entropy production.« less

DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.

PubMed

Womack, James C; Anton, Lucian; Dziedzic, Jacek; Hasnip, Phil J; Probert, Matt I J; Skylaris, Chris-Kriton

2018-03-13

The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential-a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the Poisson equation, featuring nonhomogeneous dielectric permittivities, ionic concentrations with nonlinear dependencies, and diverse boundary conditions. The analytic solutions generally used to solve the Poisson equation in vacuum (or with homogeneous permittivity) are not applicable in these circumstances, and numerical methods must be used. In this work, we present DL_MG, a flexible, scalable, and accurate solver library, developed specifically to tackle the challenges of solving the Poisson equation in modern large-scale electronic structure calculations on parallel computers. Our solver is based on the multigrid approach and uses an iterative high-order defect correction method to improve the accuracy of solutions. Using two chemically relevant model systems, we tested the accuracy and computational performance of DL_MG when solving the generalized Poisson and Poisson-Boltzmann equations, demonstrating excellent agreement with analytic solutions and efficient scaling to ∼10 9 unknowns and 100s of CPU cores. We also applied DL_MG in actual large-scale electronic structure calculations, using the ONETEP linear-scaling electronic structure package to study a 2615 atom protein-ligand complex with routinely available computational resources. In these calculations, the overall execution time with DL_MG was not significantly greater than the time required for calculations using a conventional FFT-based solver.

The optimal modified variational iteration method for the Lane-Emden equations with Neumann and Robin boundary conditions

NASA Astrophysics Data System (ADS)

Singh, Randhir; Das, Nilima; Kumar, Jitendra

2017-06-01

An effective analytical technique is proposed for the solution of the Lane-Emden equations. The proposed technique is based on the variational iteration method (VIM) and the convergence control parameter h . In order to avoid solving a sequence of nonlinear algebraic or complicated integrals for the derivation of unknown constant, the boundary conditions are used before designing the recursive scheme for solution. The series solutions are found which converges rapidly to the exact solution. Convergence analysis and error bounds are discussed. Accuracy, applicability of the method is examined by solving three singular problems: i) nonlinear Poisson-Boltzmann equation, ii) distribution of heat sources in the human head, iii) second-kind Lane-Emden equation.

The Poisson-Boltzmann theory for the two-plates problem: some exact results.

PubMed

Xing, Xiang-Jun

2011-12-01

The general solution to the nonlinear Poisson-Boltzmann equation for two parallel charged plates, either inside a symmetric electrolyte, or inside a 2q:-q asymmetric electrolyte, is found in terms of Weierstrass elliptic functions. From this we derive some exact asymptotic results for the interaction between charged plates, as well as the exact form of the renormalized surface charge density.

The Approach to Equilibrium: Detailed Balance and the Master Equation

ERIC Educational Resources Information Center

Alexander, Millard H.; Hall, Gregory E.; Dagdigian, Paul J.

2011-01-01

The approach to the equilibrium (Boltzmann) distribution of populations of internal states of a molecule is governed by inelastic collisions in the gas phase and with surfaces. The set of differential equations governing the time evolution of the internal state populations is commonly called the master equation. An analytic solution to the master…

The global existence and large time behavior of smooth compressible fluid in an infinitely expanding ball, III: The 3-D Boltzmann equation

NASA Astrophysics Data System (ADS)

Yin, Huicheng; Zhao, Wenbin

2018-01-01

This paper is a continuation of the works in [35] and [37], where the authors have established the global existence of smooth compressible flows in infinitely expanding balls for inviscid gases and viscid gases, respectively. In this paper, we are concerned with the global existence and large time behavior of compressible Boltzmann gases in an infinitely expanding ball. Such a problem is one of the interesting models in studying the theory of global smooth solutions to multidimensional compressible gases with time dependent boundaries and vacuum states at infinite time. Due to the conservation of mass, the fluid in the expanding ball becomes rarefied and eventually tends to a vacuum state meanwhile there are no appearances of vacuum domains in any part of the expansive ball, which is easily observed in finite time. In the present paper, we will confirm this physical phenomenon for the Boltzmann equation by obtaining the exact lower and upper bound on the macroscopic density function.

The Vlasov-Poisson-Boltzmann System for a Disparate Mass Binary Mixture

NASA Astrophysics Data System (ADS)

Duan, Renjun; Liu, Shuangqian

2017-11-01

The Vlasov-Poisson-Boltzmann system is often used to govern the motion of plasmas consisting of electrons and ions with disparate masses when collisions of charged particles are described by the two-component Boltzmann collision operator. The perturbation theory of the system around global Maxwellians recently has been well established in Guo (Commun Pure Appl Math 55:1104-1135, 2002). It should be more interesting to further study the existence and stability of nontrivial large time asymptotic profiles for the system even with slab symmetry in space, particularly understanding the effect of the self-consistent potential on the non-trivial long-term dynamics of the binary system. In this paper, we consider the problem in the setting of rarefaction waves. The analytical tool is based on the macro-micro decomposition introduced in Liu et al. (Physica D 188(3-4):178-192, 2004) that we have been able to develop for the case of the two-component Boltzmann equations around local bi-Maxwellians. Our focus is to explore how the disparate masses and charges of particles play a role in the analysis of the approach of the complex coupling system time-asymptotically toward a non-constant equilibrium state whose macroscopic quantities satisfy the quasineutral nonisentropic Euler system.

Lattice Boltzmann and Navier-Stokes Cartesian CFD Approaches for Airframe Noise Predictions

NASA Technical Reports Server (NTRS)

Barad, Michael F.; Kocheemoolayil, Joseph G.; Kiris, Cetin C.

2017-01-01

Lattice Boltzmann (LB) and compressible Navier-Stokes (NS) equations based computational fluid dynamics (CFD) approaches are compared for simulating airframe noise. Both LB and NS CFD approaches are implemented within the Launch Ascent and Vehicle Aerodynamics (LAVA) framework. Both schemes utilize the same underlying Cartesian structured mesh paradigm with provision for local adaptive grid refinement and sub-cycling in time. We choose a prototypical massively separated, wake-dominated flow ideally suited for Cartesian-grid based approaches in this study - The partially-dressed, cavity-closed nose landing gear (PDCC-NLG) noise problem from AIAA's Benchmark problems for Airframe Noise Computations (BANC) series of workshops. The relative accuracy and computational efficiency of the two approaches are systematically compared. Detailed comments are made on the potential held by LB to significantly reduce time-to-solution for a desired level of accuracy within the context of modeling airframes noise from first principles.

Semiempirical equations for modeling solid-state kinetics based on a Maxwell-Boltzmann distribution of activation energies: applications to a polymorphic transformation under crystallization slurry conditions and to the thermal decomposition of AgMnO4 crystals.

PubMed

Skrdla, Peter J; Robertson, Rebecca T

2005-06-02

Many solid-state reactions and phase transformations performed under isothermal conditions give rise to asymmetric, sigmoidally shaped conversion-time (x-t) profiles. The mathematical treatment of such curves, as well as their physical interpretation, is often challenging. In this work, the functional form of a Maxwell-Boltzmann (M-B) distribution is used to describe the distribution of activation energies for the reagent solids, which, when coupled with an integrated first-order rate expression, yields a novel semiempirical equation that may offer better success in the modeling of solid-state kinetics. In this approach, the Arrhenius equation is used to relate the distribution of activation energies to a corresponding distribution of rate constants for the individual molecules in the reagent solids. This distribution of molecular rate constants is then correlated to the (observable) reaction time in the derivation of the model equation. In addition to providing a versatile treatment for asymmetric, sigmoidal reaction curves, another key advantage of our equation over other models is that the start time of conversion is uniquely defined at t = 0. We demonstrate the ability of our simple, two-parameter equation to successfully model the experimental x-t data for the polymorphic transformation of a pharmaceutical compound under crystallization slurry (i.e., heterogeneous) conditions. Additionally, we use a modification of this equation to model the kinetics of a historically significant, homogeneous solid-state reaction: the thermal decomposition of AgMnO4 crystals. The potential broad applicability of our statistical (i.e., dispersive) kinetic approach makes it a potentially attractive alternative to existing models/approaches.

Immersed boundary method for Boltzmann model kinetic equations

NASA Astrophysics Data System (ADS)

Pekardan, Cem; Chigullapalli, Sruti; Sun, Lin; Alexeenko, Alina

2012-11-01

Three different immersed boundary method formulations are presented for Boltzmann model kinetic equations such as Bhatnagar-Gross-Krook (BGK) and Ellipsoidal statistical Bhatnagar-Gross-Krook (ESBGK) model equations. 1D unsteady IBM solution for a moving piston is compared with the DSMC results and 2D quasi-steady microscale gas damping solutions are verified by a conformal finite volume method solver. Transient analysis for a sinusoidally moving beam is also carried out for the different pressure conditions (1 atm, 0.1 atm and 0.01 atm) corresponding to Kn=0.05,0.5 and 5. Interrelaxation method (Method 2) is shown to provide a faster convergence as compared to the traditional interpolation scheme used in continuum IBM formulations. Unsteady damping in rarefied regime is characterized by a significant phase-lag which is not captured by quasi-steady approximations.

A carrier-based analytical theory for negative capacitance symmetric double-gate field effect transistors and its simulation verification

NASA Astrophysics Data System (ADS)

Jiang, Chunsheng; Liang, Renrong; Wang, Jing; Xu, Jun

2015-09-01

A carrier-based analytical drain current model for negative capacitance symmetric double-gate field effect transistors (NC-SDG FETs) is proposed by solving the differential equation of the carrier, the Pao-Sah current formulation, and the Landau-Khalatnikov equation. The carrier equation is derived from Poisson’s equation and the Boltzmann distribution law. According to the model, an amplified semiconductor surface potential and a steeper subthreshold slope could be obtained with suitable thicknesses of the ferroelectric film and insulator layer at room temperature. Results predicted by the analytical model agree well with those of the numerical simulation from a 2D simulator without any fitting parameters. The analytical model is valid for all operation regions and captures the transitions between them without any auxiliary variables or functions. This model can be used to explore the operating mechanisms of NC-SDG FETs and to optimize device performance.

Three-dimensional lattice Boltzmann model for compressible flows.

PubMed

Sun, Chenghai; Hsu, Andrew T

2003-07-01

A three-dimensional compressible lattice Boltzmann model is formulated on a cubic lattice. A very large particle-velocity set is incorporated in order to enable a greater variation in the mean velocity. Meanwhile, the support set of the equilibrium distribution has only six directions. Therefore, this model can efficiently handle flows over a wide range of Mach numbers and capture shock waves. Due to the simple form of the equilibrium distribution, the fourth-order velocity tensors are not involved in the formulation. Unlike the standard lattice Boltzmann model, no special treatment is required for the homogeneity of fourth-order velocity tensors on square lattices. The Navier-Stokes equations were recovered, using the Chapman-Enskog method from the Bhatnagar-Gross-Krook (BGK) lattice Boltzmann equation. The second-order discretization error of the fluctuation velocity in the macroscopic conservation equation was eliminated by means of a modified collision invariant. The model is suitable for both viscous and inviscid compressible flows with or without shocks. Since the present scheme deals only with the equilibrium distribution that depends only on fluid density, velocity, and internal energy, boundary conditions on curved wall are easily implemented by an extrapolation of macroscopic variables. To verify the scheme for inviscid flows, we have successfully simulated a three-dimensional shock-wave propagation in a box and a normal shock of Mach number 10 over a wedge. As an application to viscous flows, we have simulated a flat plate boundary layer flow, flow over a cylinder, and a transonic flow over a NACA0012 airfoil cascade.

Adsorption of hard spheres via the non-uniform Percus-Yevick equation

NASA Astrophysics Data System (ADS)

Sokołowski, S.

We study the adsorption of hard spheres on solids interacting according to potentials whose Boltzmann functions contain a δ-function. The nonuniform Percus-Yevick equation is solved by using the method introduced by Lado to study two dimensional fluids.

Quantitative kinetic theory of active matter

NASA Astrophysics Data System (ADS)

Ihle, Thomas; Chou, Yen-Liang

2014-03-01

Models of self-driven agents similar to the Vicsek model [Phys. Rev. Lett. 75 (1995) 1226] are studied by means of kinetic theory. In these models, particles try to align their travel directions with the average direction of their neighbours. At strong alignment a globally ordered state of collective motion forms. An Enskog-like kinetic theory is derived from the exact Chapman-Kolmogorov equation in phase space using Boltzmann's mean-field approximation of molecular chaos. The kinetic equation is solved numerically by a nonlocal Lattice-Boltzmann-like algorithm. Steep soliton-like waves are observed that lead to an abrupt jump of the global order parameter if the noise level is changed. The shape of the wave is shown to follow a novel scaling law and to quantitatively agree within 3 % with agent-based simulations at large particle speeds. This provides a mean-field mechanism to change the second-order character of the flocking transition to first order. Diagrammatic techniques are used to investigate small particle speeds, where the mean-field assumption of Molecular Chaos is invalid and where correlation effects need to be included.

ADAPTIVE FINITE ELEMENT MODELING TECHNIQUES FOR THE POISSON-BOLTZMANN EQUATION

PubMed Central

HOLST, MICHAEL; MCCAMMON, JAMES ANDREW; YU, ZEYUN; ZHOU, YOUNGCHENG; ZHU, YUNRONG

2011-01-01

We consider the design of an effective and reliable adaptive finite element method (AFEM) for the nonlinear Poisson-Boltzmann equation (PBE). We first examine the two-term regularization technique for the continuous problem recently proposed by Chen, Holst, and Xu based on the removal of the singular electrostatic potential inside biomolecules; this technique made possible the development of the first complete solution and approximation theory for the Poisson-Boltzmann equation, the first provably convergent discretization, and also allowed for the development of a provably convergent AFEM. However, in practical implementation, this two-term regularization exhibits numerical instability. Therefore, we examine a variation of this regularization technique which can be shown to be less susceptible to such instability. We establish a priori estimates and other basic results for the continuous regularized problem, as well as for Galerkin finite element approximations. We show that the new approach produces regularized continuous and discrete problems with the same mathematical advantages of the original regularization. We then design an AFEM scheme for the new regularized problem, and show that the resulting AFEM scheme is accurate and reliable, by proving a contraction result for the error. This result, which is one of the first results of this type for nonlinear elliptic problems, is based on using continuous and discrete a priori L∞ estimates to establish quasi-orthogonality. To provide a high-quality geometric model as input to the AFEM algorithm, we also describe a class of feature-preserving adaptive mesh generation algorithms designed specifically for constructing meshes of biomolecular structures, based on the intrinsic local structure tensor of the molecular surface. All of the algorithms described in the article are implemented in the Finite Element Toolkit (FETK), developed and maintained at UCSD. The stability advantages of the new regularization scheme are demonstrated with FETK through comparisons with the original regularization approach for a model problem. The convergence and accuracy of the overall AFEM algorithm is also illustrated by numerical approximation of electrostatic solvation energy for an insulin protein. PMID:21949541

Kinetic solvers with adaptive mesh in phase space

NASA Astrophysics Data System (ADS)

Arslanbekov, Robert R.; Kolobov, Vladimir I.; Frolova, Anna A.

2013-12-01

An adaptive mesh in phase space (AMPS) methodology has been developed for solving multidimensional kinetic equations by the discrete velocity method. A Cartesian mesh for both configuration (r) and velocity (v) spaces is produced using a “tree of trees” (ToT) data structure. The r mesh is automatically generated around embedded boundaries, and is dynamically adapted to local solution properties. The v mesh is created on-the-fly in each r cell. Mappings between neighboring v-space trees is implemented for the advection operator in r space. We have developed algorithms for solving the full Boltzmann and linear Boltzmann equations with AMPS. Several recent innovations were used to calculate the discrete Boltzmann collision integral with dynamically adaptive v mesh: the importance sampling, multipoint projection, and variance reduction methods. We have developed an efficient algorithm for calculating the linear Boltzmann collision integral for elastic and inelastic collisions of hot light particles in a Lorentz gas. Our AMPS technique has been demonstrated for simulations of hypersonic rarefied gas flows, ion and electron kinetics in weakly ionized plasma, radiation and light-particle transport through thin films, and electron streaming in semiconductors. We have shown that AMPS allows minimizing the number of cells in phase space to reduce the computational cost and memory usage for solving challenging kinetic problems.

Kinetic solvers with adaptive mesh in phase space.

PubMed

Arslanbekov, Robert R; Kolobov, Vladimir I; Frolova, Anna A

2013-12-01

An adaptive mesh in phase space (AMPS) methodology has been developed for solving multidimensional kinetic equations by the discrete velocity method. A Cartesian mesh for both configuration (r) and velocity (v) spaces is produced using a "tree of trees" (ToT) data structure. The r mesh is automatically generated around embedded boundaries, and is dynamically adapted to local solution properties. The v mesh is created on-the-fly in each r cell. Mappings between neighboring v-space trees is implemented for the advection operator in r space. We have developed algorithms for solving the full Boltzmann and linear Boltzmann equations with AMPS. Several recent innovations were used to calculate the discrete Boltzmann collision integral with dynamically adaptive v mesh: the importance sampling, multipoint projection, and variance reduction methods. We have developed an efficient algorithm for calculating the linear Boltzmann collision integral for elastic and inelastic collisions of hot light particles in a Lorentz gas. Our AMPS technique has been demonstrated for simulations of hypersonic rarefied gas flows, ion and electron kinetics in weakly ionized plasma, radiation and light-particle transport through thin films, and electron streaming in semiconductors. We have shown that AMPS allows minimizing the number of cells in phase space to reduce the computational cost and memory usage for solving challenging kinetic problems.

Lattice Boltzmann scheme for mixture modeling: analysis of the continuum diffusion regimes recovering Maxwell-Stefan model and incompressible Navier-Stokes equations.

PubMed

Asinari, Pietro

2009-11-01

A finite difference lattice Boltzmann scheme for homogeneous mixture modeling, which recovers Maxwell-Stefan diffusion model in the continuum limit, without the restriction of the mixture-averaged diffusion approximation, was recently proposed [P. Asinari, Phys. Rev. E 77, 056706 (2008)]. The theoretical basis is the Bhatnagar-Gross-Krook-type kinetic model for gas mixtures [P. Andries, K. Aoki, and B. Perthame, J. Stat. Phys. 106, 993 (2002)]. In the present paper, the recovered macroscopic equations in the continuum limit are systematically investigated by varying the ratio between the characteristic diffusion speed and the characteristic barycentric speed. It comes out that the diffusion speed must be at least one order of magnitude (in terms of Knudsen number) smaller than the barycentric speed, in order to recover the Navier-Stokes equations for mixtures in the incompressible limit. Some further numerical tests are also reported. In particular, (1) the solvent and dilute test cases are considered, because they are limiting cases in which the Maxwell-Stefan model reduces automatically to Fickian cases. Moreover, (2) some tests based on the Stefan diffusion tube are reported for proving the complete capabilities of the proposed scheme in solving Maxwell-Stefan diffusion problems. The proposed scheme agrees well with the expected theoretical results.

Simulating condensation on microstructured surfaces using Lattice Boltzmann Method

NASA Astrophysics Data System (ADS)

Alexeev, Alexander; Vasyliv, Yaroslav

2017-11-01

We simulate a single component fluid condensing on 2D structured surfaces with different wettability. To simulate the two phase fluid, we use the athermal Lattice Boltzmann Method (LBM) driven by a pseudopotential force. The pseudopotential force results in a non-ideal equation of state (EOS) which permits liquid-vapor phase change. To account for thermal effects, the athermal LBM is coupled to a finite volume discretization of the temperature evolution equation obtained using a thermal energy rate balance for the specific internal energy. We use the developed model to probe the effect of surface structure and surface wettability on the condensation rate in order to identify microstructure topographies promoting condensation. Financial support is acknowledged from Kimberly-Clark.

Modeling and simulation of ocean wave propagation using lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Nuraiman, Dian

2017-10-01

In this paper, we present on modeling and simulation of ocean wave propagation from the deep sea to the shoreline. This requires high computational cost for simulation with large domain. We propose to couple a 1D shallow water equations (SWE) model with a 2D incompressible Navier-Stokes equations (NSE) model in order to reduce the computational cost. The coupled model is solved using the lattice Boltzmann method (LBM) with the lattice Bhatnagar-Gross-Krook (BGK) scheme. Additionally, a special method is implemented to treat the complex behavior of free surface close to the shoreline. The result shows the coupled model can reduce computational cost significantly compared to the full NSE model.

Matrix-valued Boltzmann equation for the nonintegrable Hubbard chain.

PubMed

Fürst, Martin L R; Mendl, Christian B; Spohn, Herbert

2013-07-01

The standard Fermi-Hubbard chain becomes nonintegrable by adding to the nearest neighbor hopping additional longer range hopping amplitudes. We assume that the quartic interaction is weak and investigate numerically the dynamics of the chain on the level of the Boltzmann type kinetic equation. Only the spatially homogeneous case is considered. We observe that the huge degeneracy of stationary states in the case of nearest neighbor hopping is lost and the convergence to the thermal Fermi-Dirac distribution is restored. The convergence to equilibrium is exponentially fast. However for small next-nearest neighbor hopping amplitudes one has a rapid relaxation towards the manifold of quasistationary states and slow relaxation to the final equilibrium state.

A relativistic dissipative hydrodynamic description for systems including particle number changing processes

NASA Astrophysics Data System (ADS)

El, Andrej; Muronga, Azwinndini; Xu, Zhe; Greiner, Carsten

2010-12-01

Relativistic dissipative hydrodynamic equations are extended by taking into account particle number changing processes in a gluon system, which expands in one dimension boost-invariantly. Chemical equilibration is treated by a rate equation for the particle number density based on Boltzmann equation and Grad's ansatz for the off-equilibrium particle phase space distribution. We find that not only the particle production, but also the temperature and the momentum spectra of the gluon system, obtained from the hydrodynamic calculations, are sensitive to the rates of particle number changing processes. Comparisons of the hydrodynamic calculations with the transport ones employing the parton cascade BAMPS show the inaccuracy of the rate equation at large shear viscosity to entropy density ratio. To improve the rate equation, Grad's ansatz has to be modified beyond the second moments in momentum.

Nonlinear response from transport theory and quantum field theory at finite temperature

NASA Astrophysics Data System (ADS)

Carrington, M. E.; Defu, Hou; Kobes, R.

2001-07-01

We study the nonlinear response in weakly coupled hot φ4 theory. We obtain an expression for a quadratic shear viscous response coefficient using two different formalisms: transport theory and response theory. The transport theory calculation is done by assuming a local equilibrium form for the distribution function and expanding in the gradient of the local four dimensional velocity field. By performing a Chapman-Enskog expansion on the Boltzmann equation we obtain a hierarchy of equations for the coefficients of the expanded distribution function. To do the response theory calculation we use Zubarev's techniques in nonequilibrium statistical mechanics to derive a generalized Kubo formula. Using this formula allows us to obtain the quadratic shear viscous response from the three-point retarded Green function of the viscous shear stress tensor. We use the closed time path formalism of real time finite temperature field theory to show that this three-point function can be calculated by writing it as an integral equation involving a four-point vertex. This four-point vertex can in turn be obtained from an integral equation which represents the resummation of an infinite series of ladder and extended-ladder diagrams. The connection between transport theory and response theory is made when we show that the integral equation for this four-point vertex has exactly the same form as the equation obtained from the Boltzmann equation for the coefficient of the quadratic term of the gradient expansion of the distribution function. We conclude that calculating the quadratic shear viscous response using transport theory and keeping terms that are quadratic in the gradient of the velocity field in the Chapman-Enskog expansion of the Boltzmann equation is equivalent to calculating the quadratic shear viscous response from response theory using the next-to-linear response Kubo formula, with a vertex given by an infinite resummation of ladder and extended-ladder diagrams.

Anisotropic hydrodynamics for conformal Gubser flow

NASA Astrophysics Data System (ADS)

Nopoush, Mohammad; Ryblewski, Radoslaw; Strickland, Michael

2015-02-01

We derive the equations of motion for a system undergoing boost-invariant longitudinal and azimuthally symmetric transverse "Gubser flow" using leading-order anisotropic hydrodynamics. This is accomplished by assuming that the one-particle distribution function is ellipsoidally symmetric in the momenta conjugate to the de Sitter coordinates used to parametrize the Gubser flow. We then demonstrate that the S O (3 )q symmetry in de Sitter space further constrains the anisotropy tensor to be of spheroidal form. The resulting system of two coupled ordinary differential equations for the de Sitter-space momentum scale and anisotropy parameter are solved numerically and compared to a recently obtained exact solution of the relaxation-time-approximation Boltzmann equation subject to the same flow. We show that anisotropic hydrodynamics describes the spatiotemporal evolution of the system better than all currently known dissipative hydrodynamics approaches. In addition, we prove that anisotropic hydrodynamics gives the exact solution of the relaxation-time approximation Boltzmann equation in the ideal, η /s →0 , and free-streaming, η /s →∞, limits.

Acoustic equations of state for simple lattice Boltzmann velocity sets.

PubMed

Viggen, Erlend Magnus

2014-07-01

The lattice Boltzmann (LB) method typically uses an isothermal equation of state. This is not sufficient to simulate a number of acoustic phenomena where the equation of state cannot be approximated as linear and constant. However, it is possible to implement variable equations of state by altering the LB equilibrium distribution. For simple velocity sets with velocity components ξ(iα)∈(-1,0,1) for all i, these equilibria necessarily cause error terms in the momentum equation. These error terms are shown to be either correctable or negligible at the cost of further weakening the compressibility. For the D1Q3 velocity set, such an equilibrium distribution is found and shown to be unique. Its sound propagation properties are found for both forced and free waves, with some generality beyond D1Q3. Finally, this equilibrium distribution is applied to a nonlinear acoustics simulation where both mechanisms of nonlinearity are simulated with good results. This represents an improvement on previous such simulations and proves that the compressibility of the method is still sufficiently strong even for nonlinear acoustics.

Large-Eddy/Lattice Boltzmann Simulations of Micro-blowing Strategies for Subsonic and Supersonic Drag Control

NASA Technical Reports Server (NTRS)

Menon, Suresh

2003-01-01

This report summarizes the progress made in the first 8 to 9 months of this research. The Lattice Boltzmann Equation (LBE) methodology for Large-eddy Simulations (LES) of microblowing has been validated using a jet-in-crossflow test configuration. In this study, the flow intake is also simulated to allow the interaction to occur naturally. The Lattice Boltzmann Equation Large-eddy Simulations (LBELES) approach is capable of capturing not only the flow features associated with the flow, such as hairpin vortices and recirculation behind the jet, but also is able to show better agreement with experiments when compared to previous RANS predictions. The LBELES is shown to be computationally very efficient and therefore, a viable method for simulating the injection process. Two strategies have been developed to simulate multi-hole injection process as in the experiment. In order to allow natural interaction between the injected fluid and the primary stream, the flow intakes for all the holes have to be simulated. The LBE method is computationally efficient but is still 3D in nature and therefore, there may be some computational penalty. In order to study a large number or holes, a new 1D subgrid model has been developed that will simulate a reduced form of the Navier-Stokes equation in these holes.

Challenge for more precise e- and ion-transport in gases and liquids

NASA Astrophysics Data System (ADS)

White, Ron

2016-09-01

The full potential of technologies driven by non-equilibrium electron and ion processes in gases, liquids and soft-matter can only be realised once the basic physics has been mastered. The central component in this pursuit is an ever increasing need for the precise determination of electron and ion transport in such media. Over the last few decades, the group at James Cook University and collaborators have developed a suite of multi-term Boltzmann equation solutions to treat temporal and spatial non-locality for electrons and ions in electric and magnetic fields in gaseous systems. In this presentation, we will highlight recent developments including (i) a space-time multi-term solution of Boltzmann's equation; (ii) a unified treatment of electron and ion solutions of Boltzmann's equation which avoids mass ratio expansions; (iii) the treatment dense gases and liquids, including coherent scattering, screened potentials and (self) trapped bubble state effects, the latter of which can give rise to fractional transport behaviour, and (iv) the application to consider the self-consistency of cross-sections for electrons in biomolecules. Contributors: G. Boyle, P. Stokes, M. Casey, N. Garland, D. Cocks, D. Konovalov, S. Dujko, R. E. Robson, K. F. Ness, M. Brunger, S. Buckman, J. de Urquijo and Z. Lj. Petrovic. Support: Australian Research Council.

The Poisson-Helmholtz-Boltzmann model.

PubMed

Bohinc, K; Shrestha, A; May, S

2011-10-01

We present a mean-field model of a one-component electrolyte solution where the mobile ions interact not only via Coulomb interactions but also through a repulsive non-electrostatic Yukawa potential. Our choice of the Yukawa potential represents a simple model for solvent-mediated interactions between ions. We employ a local formulation of the mean-field free energy through the use of two auxiliary potentials, an electrostatic and a non-electrostatic potential. Functional minimization of the mean-field free energy leads to two coupled local differential equations, the Poisson-Boltzmann equation and the Helmholtz-Boltzmann equation. Their boundary conditions account for the sources of both the electrostatic and non-electrostatic interactions on the surface of all macroions that reside in the solution. We analyze a specific example, two like-charged planar surfaces with their mobile counterions forming the electrolyte solution. For this system we calculate the pressure between the two surfaces, and we analyze its dependence on the strength of the Yukawa potential and on the non-electrostatic interactions of the mobile ions with the planar macroion surfaces. In addition, we demonstrate that our mean-field model is consistent with the contact theorem, and we outline its generalization to arbitrary interaction potentials through the use of a Laplace transformation. © EDP Sciences / Società Italiana di Fisica / Springer-Verlag 2011

Pseudo spectral collocation with Maxwell polynomials for kinetic equations with energy diffusion

NASA Astrophysics Data System (ADS)

Sánchez-Vizuet, Tonatiuh; Cerfon, Antoine J.

2018-02-01

We study the approximation and stability properties of a recently popularized discretization strategy for the speed variable in kinetic equations, based on pseudo-spectral collocation on a grid defined by the zeros of a non-standard family of orthogonal polynomials called Maxwell polynomials. Taking a one-dimensional equation describing energy diffusion due to Fokker-Planck collisions with a Maxwell-Boltzmann background distribution as the test bench for the performance of the scheme, we find that Maxwell based discretizations outperform other commonly used schemes in most situations, often by orders of magnitude. This provides a strong motivation for their use in high-dimensional gyrokinetic simulations. However, we also show that Maxwell based schemes are subject to a non-modal time stepping instability in their most straightforward implementation, so that special care must be given to the discrete representation of the linear operators in order to benefit from the advantages provided by Maxwell polynomials.

Kadomtsev−Petviashvili equation for a flow of highly nonisothermal collisionless plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Movsesyants, Yu. B., E-mail: yumovsesyants@gmail.com; Rukhadze, A. A., E-mail: rukh@fpl.gpi.ru; Tyuryukanov, P. M.

2016-01-15

It is shown that the equations of two-fluid electrodynamics for a cold ions flow and Boltzmann electrons in the vicinity of the ion-sound point can be reduced to the Kadomtsev−Petviashvili equation. Examples of two-dimensional equilibria with pole singularities obtained by exactly solving the equations are presented. An exact self-similar solution describing a two-dimensional transonic flow and having no pole singularities is found.

Kadomtsev-Petviashvili equation for a flow of highly nonisothermal collisionless plasma

NASA Astrophysics Data System (ADS)

Movsesyants, Yu. B.; Rukhadze, A. A.; Tyuryukanov, P. M.

2016-01-01

It is shown that the equations of two-fluid electrodynamics for a cold ions flow and Boltzmann electrons in the vicinity of the ion-sound point can be reduced to the Kadomtsev-Petviashvili equation. Examples of two-dimensional equilibria with pole singularities obtained by exactly solving the equations are presented. An exact self-similar solution describing a two-dimensional transonic flow and having no pole singularities is found.

Electrostatic potential of B-DNA: effect of interionic correlations.

PubMed Central

Gavryushov, S; Zielenkiewicz, P

1998-01-01

Modified Poisson-Boltzmann (MPB) equations have been numerically solved to study ionic distributions and mean electrostatic potentials around a macromolecule of arbitrarily complex shape and charge distribution. Results for DNA are compared with those obtained by classical Poisson-Boltzmann (PB) calculations. The comparisons were made for 1:1 and 2:1 electrolytes at ionic strengths up to 1 M. It is found that ion-image charge interactions and interionic correlations, which are neglected by the PB equation, have relatively weak effects on the electrostatic potential at charged groups of the DNA. The PB equation predicts errors in the long-range electrostatic part of the free energy that are only approximately 1.5 kJ/mol per nucleotide even in the case of an asymmetrical electrolyte. In contrast, the spatial correlations between ions drastically affect the electrostatic potential at significant separations from the macromolecule leading to a clearly predicted effect of charge overneutralization. PMID:9826596

On Stable Wall Boundary Conditions for the Hermite Discretization of the Linearised Boltzmann Equation

NASA Astrophysics Data System (ADS)

Sarna, Neeraj; Torrilhon, Manuel

2018-01-01

We define certain criteria, using the characteristic decomposition of the boundary conditions and energy estimates, which a set of stable boundary conditions for a linear initial boundary value problem, involving a symmetric hyperbolic system, must satisfy. We first use these stability criteria to show the instability of the Maxwell boundary conditions proposed by Grad (Commun Pure Appl Math 2(4):331-407, 1949). We then recognise a special block structure of the moment equations which arises due to the recursion relations and the orthogonality of the Hermite polynomials; the block structure will help us in formulating stable boundary conditions for an arbitrary order Hermite discretization of the Boltzmann equation. The formulation of stable boundary conditions relies upon an Onsager matrix which will be constructed such that the newly proposed boundary conditions stay close to the Maxwell boundary conditions at least in the lower order moments.

Viscous dissipation effects on MHD slip flow and heat transfer in porous micro duct with LTNE assumptions using modified lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Rabhi, R.; Amami, B.; Dhahri, H.; Mhimid, A.

2017-11-01

This paper deals with heat transfer and fluid flow in a porous micro duct under local thermal non equilibrium conditions subjected to an external oriented magnetic field. The considered sample is a micro duct filled with porous media assumed to be homogenous, isotropic and saturated. The slip velocity and the temperature jump were uniformly imposed to the wall. In modeling the flow, the Brinkmann-Forchheimer extended Darcy model was incorporated into the momentum equations. In the energy equation, the local thermal non equilibrium between the two phases was adopted. A modified axisymmetric lattice Boltzmann method was used to solve the obtained governing equation system. Attention was focused on the influence of the emerging parameters such as Knudsen number, Kn, Hartmann number, Ha, Eckert number, Ec, Biot number, Bi and the magnetic field inclination γ on flow and heat transfer throughout this paper.

Generalized time evolution of the homogeneous cooling state of a granular gas with positive and negative coefficient of normal restitution

NASA Astrophysics Data System (ADS)

Khalil, Nagi

2018-04-01

The homogeneous cooling state (HCS) of a granular gas described by the inelastic Boltzmann equation is reconsidered. As usual, particles are taken as inelastic hard disks or spheres, but now the coefficient of normal restitution α is allowed to take negative values , which is a simple way of modeling more complicated inelastic interactions. The distribution function of the HCS is studied at the long-time limit, as well as intermediate times. At the long-time limit, the relevant information of the HCS is given by a scaling distribution function , where the time dependence occurs through a dimensionless velocity c. For , remains close to the Gaussian distribution in the thermal region, its cumulants and exponential tails being well described by the first Sonine approximation. In contrast, for , the distribution function becomes multimodal, its maxima located at , and its observable tails algebraic. The latter is a consequence of an unbalanced relaxation–dissipation competition, and is analytically demonstrated for , thanks to a reduction of the Boltzmann equation to a Fokker–Plank-like equation. Finally, a generalized scaling solution to the Boltzmann equation is also found . Apart from the time dependence occurring through the dimensionless velocity, depends on time through a new parameter β measuring the departure of the HCS from its long-time limit. It is shown that describes the time evolution of the HCS for almost all times. The relevance of the new scaling is also discussed.

Ion strength limit of computed excess functions based on the linearized Poisson-Boltzmann equation.

PubMed

Fraenkel, Dan

2015-12-05

The linearized Poisson-Boltzmann (L-PB) equation is examined for its κ-range of validity (κ, Debye reciprocal length). This is done for the Debye-Hückel (DH) theory, i.e., using a single ion size, and for the SiS treatment (D. Fraenkel, Mol. Phys. 2010, 108, 1435), which extends the DH theory to the case of ion-size dissimilarity (therefore dubbed DH-SiS). The linearization of the PB equation has been claimed responsible for the DH theory's failure to fit with experiment at > 0.1 m; but DH-SiS fits with data of the mean ionic activity coefficient, γ± (molal), against m, even at m > 1 (κ > 0.33 Å(-1) ). The SiS expressions combine the overall extra-electrostatic potential energy of the smaller ion, as central ion-Ψa>b (κ), with that of the larger ion, as central ion-Ψb>a (κ); a and b are, respectively, the counterion and co-ion distances of closest approach. Ψa>b and Ψb>a are derived from the L-PB equation, which appears to conflict with their being effective up to moderate electrolyte concentrations (≈1 m). However, the L-PB equation can be valid up to κ ≥ 1.3 Å(-1) if one abandons the 1/κ criterion for its effectiveness and, instead, use, as criterion, the mean-field electrostatic interaction potential of the central ion with its ion cloud, at a radial distance dividing the cloud charge into two equal parts. The DH theory's failure is, thus, not because of using the L-PB equation; the lethal approximation is assigning a single size to the positive and negative ions. © 2015 Wiley Periodicals, Inc.

Chapman-Enskog Analyses on the Gray Lattice Boltzmann Equation Method for Fluid Flow in Porous Media

NASA Astrophysics Data System (ADS)

Chen, Chen; Li, Like; Mei, Renwei; Klausner, James F.

2018-03-01

The gray lattice Boltzmann equation (GLBE) method has recently been used to simulate fluid flow in porous media. It employs a partial bounce-back of populations (through a fractional coefficient θ, which represents the fraction of populations being reflected by the solid phase) in the evolution equation to account for the linear drag of the medium. Several particular GLBE schemes have been proposed in the literature and these schemes are very easy to implement; but there exists uncertainty about the need for redefining the macroscopic velocity as there has been no systematic analysis to recover the Brinkman equation from the various GLBE schemes. Rigorous Chapman-Enskog analyses are carried out to show that the momentum equation recovered from these schemes can satisfy Brinkman equation to second order in ɛ only if θ = O( ɛ ) in which ɛ is the ratio of the lattice spacing to the characteristic length of physical dimension. The need for redefining macroscopic velocity is shown to be scheme-dependent. When a body force is encountered such as the gravitational force or that caused by a pressure gradient, different forms of forcing redefinitions are required for each GLBE scheme.

MPBEC, a Matlab Program for Biomolecular Electrostatic Calculations

NASA Astrophysics Data System (ADS)

Vergara-Perez, Sandra; Marucho, Marcelo

2016-01-01

One of the most used and efficient approaches to compute electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation. There are several software packages available that solve the PB equation for molecules in aqueous electrolyte solutions. Most of these software packages are useful for scientists with specialized training and expertise in computational biophysics. However, the user is usually required to manually take several important choices, depending on the complexity of the biological system, to successfully obtain the numerical solution of the PB equation. This may become an obstacle for researchers, experimentalists, even students with no special training in computational methodologies. Aiming to overcome this limitation, in this article we present MPBEC, a free, cross-platform, open-source software that provides non-experts in the field an easy and efficient way to perform biomolecular electrostatic calculations on single processor computers. MPBEC is a Matlab script based on the Adaptative Poisson-Boltzmann Solver, one of the most popular approaches used to solve the PB equation. MPBEC does not require any user programming, text editing or extensive statistical skills, and comes with detailed user-guide documentation. As a unique feature, MPBEC includes a useful graphical user interface (GUI) application which helps and guides users to configure and setup the optimal parameters and approximations to successfully perform the required biomolecular electrostatic calculations. The GUI also incorporates visualization tools to facilitate users pre- and post-analysis of structural and electrical properties of biomolecules.

MPBEC, a Matlab Program for Biomolecular Electrostatic Calculations

PubMed Central

Vergara-Perez, Sandra; Marucho, Marcelo

2015-01-01

One of the most used and efficient approaches to compute electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation. There are several software packages available that solve the PB equation for molecules in aqueous electrolyte solutions. Most of these software packages are useful for scientists with specialized training and expertise in computational biophysics. However, the user is usually required to manually take several important choices, depending on the complexity of the biological system, to successfully obtain the numerical solution of the PB equation. This may become an obstacle for researchers, experimentalists, even students with no special training in computational methodologies. Aiming to overcome this limitation, in this article we present MPBEC, a free, cross-platform, open-source software that provides non-experts in the field an easy and efficient way to perform biomolecular electrostatic calculations on single processor computers. MPBEC is a Matlab script based on the Adaptative Poisson Boltzmann Solver, one of the most popular approaches used to solve the PB equation. MPBEC does not require any user programming, text editing or extensive statistical skills, and comes with detailed user-guide documentation. As a unique feature, MPBEC includes a useful graphical user interface (GUI) application which helps and guides users to configure and setup the optimal parameters and approximations to successfully perform the required biomolecular electrostatic calculations. The GUI also incorporates visualization tools to facilitate users pre- and post- analysis of structural and electrical properties of biomolecules. PMID:26924848

MPBEC, a Matlab Program for Biomolecular Electrostatic Calculations.

PubMed

Vergara-Perez, Sandra; Marucho, Marcelo

2016-01-01

One of the most used and efficient approaches to compute electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation. There are several software packages available that solve the PB equation for molecules in aqueous electrolyte solutions. Most of these software packages are useful for scientists with specialized training and expertise in computational biophysics. However, the user is usually required to manually take several important choices, depending on the complexity of the biological system, to successfully obtain the numerical solution of the PB equation. This may become an obstacle for researchers, experimentalists, even students with no special training in computational methodologies. Aiming to overcome this limitation, in this article we present MPBEC, a free, cross-platform, open-source software that provides non-experts in the field an easy and efficient way to perform biomolecular electrostatic calculations on single processor computers. MPBEC is a Matlab script based on the Adaptative Poisson Boltzmann Solver, one of the most popular approaches used to solve the PB equation. MPBEC does not require any user programming, text editing or extensive statistical skills, and comes with detailed user-guide documentation. As a unique feature, MPBEC includes a useful graphical user interface (GUI) application which helps and guides users to configure and setup the optimal parameters and approximations to successfully perform the required biomolecular electrostatic calculations. The GUI also incorporates visualization tools to facilitate users pre- and post- analysis of structural and electrical properties of biomolecules.

Mathematical and Numerical Aspects of the Adaptive Fast Multipole Poisson-Boltzmann Solver

DOE PAGES

Zhang, Bo; Lu, Benzhuo; Cheng, Xiaolin; ...

2013-01-01

This paper summarizes the mathematical and numerical theories and computational elements of the adaptive fast multipole Poisson-Boltzmann (AFMPB) solver. We introduce and discuss the following components in order: the Poisson-Boltzmann model, boundary integral equation reformulation, surface mesh generation, the nodepatch discretization approach, Krylov iterative methods, the new version of fast multipole methods (FMMs), and a dynamic prioritization technique for scheduling parallel operations. For each component, we also remark on feasible approaches for further improvements in efficiency, accuracy and applicability of the AFMPB solver to large-scale long-time molecular dynamics simulations. Lastly, the potential of the solver is demonstrated with preliminary numericalmore » results.« less

Combining cellular automata and Lattice Boltzmann method to model multiscale avascular tumor growth coupled with nutrient diffusion and immune competition.

PubMed

Alemani, Davide; Pappalardo, Francesco; Pennisi, Marzio; Motta, Santo; Brusic, Vladimir

2012-02-28

In the last decades the Lattice Boltzmann method (LB) has been successfully used to simulate a variety of processes. The LB model describes the microscopic processes occurring at the cellular level and the macroscopic processes occurring at the continuum level with a unique function, the probability distribution function. Recently, it has been tried to couple deterministic approaches with probabilistic cellular automata (probabilistic CA) methods with the aim to model temporal evolution of tumor growths and three dimensional spatial evolution, obtaining hybrid methodologies. Despite the good results attained by CA-PDE methods, there is one important issue which has not been completely solved: the intrinsic stochastic nature of the interactions at the interface between cellular (microscopic) and continuum (macroscopic) level. CA methods are able to cope with the stochastic phenomena because of their probabilistic nature, while PDE methods are fully deterministic. Even if the coupling is mathematically correct, there could be important statistical effects that could be missed by the PDE approach. For such a reason, to be able to develop and manage a model that takes into account all these three level of complexity (cellular, molecular and continuum), we believe that PDE should be replaced with a statistic and stochastic model based on the numerical discretization of the Boltzmann equation: The Lattice Boltzmann (LB) method. In this work we introduce a new hybrid method to simulate tumor growth and immune system, by applying Cellular Automata Lattice Boltzmann (CA-LB) approach. Copyright © 2011 Elsevier B.V. All rights reserved.

Improved locality of the phase-field lattice-Boltzmann model for immiscible fluids at high density ratios

NASA Astrophysics Data System (ADS)

Fakhari, Abbas; Mitchell, Travis; Leonardi, Christopher; Bolster, Diogo

2017-11-01

Based on phase-field theory, we introduce a robust lattice-Boltzmann equation for modeling immiscible multiphase flows at large density and viscosity contrasts. Our approach is built by modifying the method proposed by Zu and He [Phys. Rev. E 87, 043301 (2013), 10.1103/PhysRevE.87.043301] in such a way as to improve efficiency and numerical stability. In particular, we employ a different interface-tracking equation based on the so-called conservative phase-field model, a simplified equilibrium distribution that decouples pressure and velocity calculations, and a local scheme based on the hydrodynamic distribution functions for calculation of the stress tensor. In addition to two distribution functions for interface tracking and recovery of hydrodynamic properties, the only nonlocal variable in the proposed model is the phase field. Moreover, within our framework there is no need to use biased or mixed difference stencils for numerical stability and accuracy at high density ratios. This not only simplifies the implementation and efficiency of the model, but also leads to a model that is better suited to parallel implementation on distributed-memory machines. Several benchmark cases are considered to assess the efficacy of the proposed model, including the layered Poiseuille flow in a rectangular channel, Rayleigh-Taylor instability, and the rise of a Taylor bubble in a duct. The numerical results are in good agreement with available numerical and experimental data.

The structure of shock wave in a gas consisting of ideally elastic, rigid spherical molecules

NASA Technical Reports Server (NTRS)

Cheremisin, F. G.

1972-01-01

Principal approaches are examined to the theoretical study of the shock layer structure. The choice of a molecular model is discussed and three procedures are formulated. These include a numerical calculation method, solution of the kinetic relaxation equation, and solution of the Boltzmann equation.

On Blackbody Radiation.

ERIC Educational Resources Information Center

Jain, Pushpendra K.

1991-01-01

The interrelationship between the various forms of the Planck radiation equation is discussed. A differential equation that gives intensity or energy density of radiation per unit wavelength or per unit frequency is emphasized. The Stefan-Boltzmann Law and the change in the glow of a hot body with temperature are also discussed. (KR)

Perturbative Out of Equilibrium Quantum Field Theory beyond the Gradient Approximation and Generalized Boltzmann Equation

NASA Astrophysics Data System (ADS)

Ozaki, H.

2004-01-01

Using the closed-time-path formalism, we construct perturbative frameworks, in terms of quasiparticle picture, for studying quasiuniform relativistic quantum field systems near equilibrium and non-equilibrium quasistationary systems. We employ the derivative expansion and take in up to the second-order term, i.e., one-order higher than the gradient approximation. After constructing self-energy resummed propagator, we formulated two kinds of mutually equivalent perturbative frameworks: The first one is formulated on the basis of the ``bare'' number density function, and the second one is formulated on the basis of ``physical'' number density function. In the course of construction of the second framework, the generalized Boltzmann equations directly come out, which describe the evolution of the system.

The electron Boltzmann equation in a plasma generated by fission fragments

NASA Technical Reports Server (NTRS)

Hassan, H. A.; Deese, J. E.

1976-01-01

A Boltzmann equation formulation is presented for the determination of the electron distribution function in a plasma generated by fission fragments. The formulation takes into consideration ambipolar diffusion, elastic and inelastic collisions, recombination and ionization, and allows for the fact that the primary electrons are not monoenergetic. Calculations for He in a tube coated with fissionable material show that, over a wide pressure and neutron flux range, the distribution function is non-Maxwellian, but the electrons are essentially thermal. Moreover, about a third of the energy of the primary electrons is transferred into the inelastic levels of He. This fraction of energy transfer is almost independent of pressure and neutron flux but increases sharply in the presence of a sustainer electric field.

Development of an Innovative Algorithm for Aerodynamics-Structure Interaction Using Lattice Boltzmann Method

NASA Technical Reports Server (NTRS)

Mei, Ren-Wei; Shyy, Wei; Yu, Da-Zhi; Luo, Li-Shi; Rudy, David (Technical Monitor)

2001-01-01

The lattice Boltzmann equation (LBE) is a kinetic formulation which offers an alternative computational method capable of solving fluid dynamics for various systems. Major advantages of the method are owing to the fact that the solution for the particle distribution functions is explicit, easy to implement, and the algorithm is natural to parallelize. In this final report, we summarize the works accomplished in the past three years. Since most works have been published, the technical details can be found in the literature. Brief summary will be provided in this report. In this project, a second-order accurate treatment of boundary condition in the LBE method is developed for a curved boundary and tested successfully in various 2-D and 3-D configurations. To evaluate the aerodynamic force on a body in the context of LBE method, several force evaluation schemes have been investigated. A simple momentum exchange method is shown to give reliable and accurate values for the force on a body in both 2-D and 3-D cases. Various 3-D LBE models have been assessed in terms of efficiency, accuracy, and robustness. In general, accurate 3-D results can be obtained using LBE methods. The 3-D 19-bit model is found to be the best one among the 15-bit, 19-bit, and 27-bit LBE models. To achieve desired grid resolution and to accommodate the far field boundary conditions in aerodynamics computations, a multi-block LBE method is developed by dividing the flow field into various blocks each having constant lattice spacing. Substantial contribution to the LBE method is also made through the development of a new, generalized lattice Boltzmann equation constructed in the moment space in order to improve the computational stability, detailed theoretical analysis on the stability, dispersion, and dissipation characteristics of the LBE method, and computational studies of high Reynolds number flows with singular gradients. Finally, a finite difference-based lattice Boltzmann method is developed for inviscid compressible flows.

Statistical mechanics in the context of special relativity. II.

PubMed

Kaniadakis, G

2005-09-01

The special relativity laws emerge as one-parameter (light speed) generalizations of the corresponding laws of classical physics. These generalizations, imposed by the Lorentz transformations, affect both the definition of the various physical observables (e.g., momentum, energy, etc.), as well as the mathematical apparatus of the theory. Here, following the general lines of [Phys. Rev. E 66, 056125 (2002)], we show that the Lorentz transformations impose also a proper one-parameter generalization of the classical Boltzmann-Gibbs-Shannon entropy. The obtained relativistic entropy permits us to construct a coherent and self-consistent relativistic statistical theory, preserving the main features of the ordinary statistical theory, which is recovered in the classical limit. The predicted distribution function is a one-parameter continuous deformation of the classical Maxwell-Boltzmann distribution and has a simple analytic form, showing power law tails in accordance with the experimental evidence. Furthermore, this statistical mechanics can be obtained as the stationary case of a generalized kinetic theory governed by an evolution equation obeying the H theorem and reproducing the Boltzmann equation of the ordinary kinetics in the classical limit.

Two-relaxation-time lattice Boltzmann method for the anisotropic dispersive Henry problem

NASA Astrophysics Data System (ADS)

Servan-Camas, Borja; Tsai, Frank T.-C.

2010-02-01

This study develops a lattice Boltzmann method (LBM) with a two-relaxation-time collision operator (TRT) to cope with anisotropic heterogeneous hydraulic conductivity and anisotropic velocity-dependent hydrodynamic dispersion in the saltwater intrusion problem. The directional-speed-of-sound technique is further developed to address anisotropic hydraulic conductivity and dispersion tensors. Forcing terms are introduced in the LBM to correct numerical errors that arise during the recovery procedure and to describe the sink/source terms in the flow and transport equations. In order to facilitate the LBM implementation, the forcing terms are combined with the equilibrium distribution functions (EDFs) to create pseudo-EDFs. This study performs linear stability analysis and derives LBM stability domains to solve the anisotropic advection-dispersion equation. The stability domains are used to select the time step at which the lattice Boltzmann method provides stable solutions to the numerical examples. The LBM was implemented for the anisotropic dispersive Henry problem with high ratios of longitudinal to transverse dispersivities, and the results compared well to the solutions in the work of Abarca et al. (2007).

Discrete Boltzmann modeling of Rayleigh-Taylor instability in two-component compressible flows.

PubMed

Lin, Chuandong; Xu, Aiguo; Zhang, Guangcai; Luo, Kai Hong; Li, Yingjun

2017-11-01

A discrete Boltzmann model (DBM) is proposed to probe the Rayleigh-Taylor instability (RTI) in two-component compressible flows. Each species has a flexible specific-heat ratio and is described by one discrete Boltzmann equation (DBE). Independent discrete velocities are adopted for the two DBEs. The collision and force terms in the DBE account for the molecular collision and external force, respectively. Two types of force terms are exploited. In addition to recovering the modified Navier-Stokes equations in the hydrodynamic limit, the DBM has the capability of capturing detailed nonequilibrium effects. Furthermore, we use the DBM to investigate the dynamic process of the RTI. The invariants of tensors for nonequilibrium effects are presented and studied. For low Reynolds numbers, both global nonequilibrium manifestations and the growth rate of the entropy of mixing show three stages (i.e., the reducing, increasing, and then decreasing trends) in the evolution of the RTI. On the other hand, the early reducing tendency is suppressed and even eliminated for high Reynolds numbers. Relevant physical mechanisms are analyzed and discussed.

Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson-Boltzmann Equation

PubMed Central

Botello-Smith, Wesley M.; Luo, Ray

2016-01-01

Continuum solvent models have been widely used in biomolecular modeling applications. Recently much attention has been given to inclusion of implicit membrane into existing continuum Poisson-Boltzmann solvent models to extend their applications to membrane systems. Inclusion of an implicit membrane complicates numerical solutions of the underlining Poisson-Boltzmann equation due to the dielectric inhomogeneity on the boundary surfaces of a computation grid. This can be alleviated by the use of the periodic boundary condition, a common practice in electrostatic computations in particle simulations. The conjugate gradient and successive over-relaxation methods are relatively straightforward to be adapted to periodic calculations, but their convergence rates are quite low, limiting their applications to free energy simulations that require a large number of conformations to be processed. To accelerate convergence, the Incomplete Cholesky preconditioning and the geometric multi-grid methods have been extended to incorporate periodicity for biomolecular applications. Impressive convergence behaviors were found as in the previous applications of these numerical methods to tested biomolecules and MMPBSA calculations. PMID:26389966

Implications of Analytical Investigations about the Semiconductor Equations on Device Modeling Programs.

DTIC Science & Technology

1983-04-01

34.. .. . ...- "- -,-. SIGNIFICANCE AND EXPLANATION Many different codes for the simulation of semiconductor devices such as transitors , diodes, thyristors are already circulated...partially take into account the consequences introduced by degenerate semiconductors (e.g. invalidity of Boltzmann’s statistics , bandgap narrowing). These...ft - ni p nep /Ut(2.10) Sni *e p nie 2.11) .7. (2.10) can be physically interpreted as the application of Boltzmann statistics . However (2.10) a.,zo

New variational principles for locating periodic orbits of differential equations.

PubMed

Boghosian, Bruce M; Fazendeiro, Luis M; Lätt, Jonas; Tang, Hui; Coveney, Peter V

2011-06-13

We present new methods for the determination of periodic orbits of general dynamical systems. Iterative algorithms for finding solutions by these methods, for both the exact continuum case, and for approximate discrete representations suitable for numerical implementation, are discussed. Finally, we describe our approach to the computation of unstable periodic orbits of the driven Navier-Stokes equations, simulated using the lattice Boltzmann equation.

Extended Thermodynamics: a Theory of Symmetric Hyperbolic Field Equations

NASA Astrophysics Data System (ADS)

Müller, Ingo

2008-12-01

Extended thermodynamics is based on a set of equations of balance which are supplemented by local and instantaneous constitutive equations so that the field equations are quasi-linear first order differential equations. If the constitutive functions are subject to the requirements of the entropy principle, one may write them in symmetric hyperbolic form by a suitable choice of fields. The kinetic theory of gases, or the moment theories based on the Boltzmann equation provide an explicit example for extended thermodynamics. The theory proves its usefulness and practicality in the successful treatment of light scattering in rarefied gases. This presentation is based upon the book [1] of which the author of this paper is a co-author. For more details about the motivation and exploitation of the basic principles the interested reader is referred to that reference. It would seem that extended thermodynamics is worthy of the attention of mathematicians. It may offer them a non-trivial field of study concerning hyperbolic equations, if ever they get tired of the Burgers equation. Physicists may prefer to appreciate the success of extended thermodynamics in light scattering and to work on the open problems concerning the modification of the Navier-Stokes-Fourier theory in rarefied gases as predicted by extended thermodynamics of 13, 14, and more moments.

APBSmem: A Graphical Interface for Electrostatic Calculations at the Membrane

PubMed Central

Callenberg, Keith M.; Choudhary, Om P.; de Forest, Gabriel L.; Gohara, David W.; Baker, Nathan A.; Grabe, Michael

2010-01-01

Electrostatic forces are one of the primary determinants of molecular interactions. They help guide the folding of proteins, increase the binding of one protein to another and facilitate protein-DNA and protein-ligand binding. A popular method for computing the electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation, and there are several easy-to-use software packages available that solve the PB equation for soluble proteins. Here we present a freely available program, called APBSmem, for carrying out these calculations in the presence of a membrane. The Adaptive Poisson-Boltzmann Solver (APBS) is used as a back-end for solving the PB equation, and a Java-based graphical user interface (GUI) coordinates a set of routines that introduce the influence of the membrane, determine its placement relative to the protein, and set the membrane potential. The software Jmol is embedded in the GUI to visualize the protein inserted in the membrane before the calculation and the electrostatic potential after completing the computation. We expect that the ease with which the GUI allows one to carry out these calculations will make this software a useful resource for experimenters and computational researchers alike. Three examples of membrane protein electrostatic calculations are carried out to illustrate how to use APBSmem and to highlight the different quantities of interest that can be calculated. PMID:20949122

APBSmem: a graphical interface for electrostatic calculations at the membrane.

PubMed

Callenberg, Keith M; Choudhary, Om P; de Forest, Gabriel L; Gohara, David W; Baker, Nathan A; Grabe, Michael

2010-09-29

Electrostatic forces are one of the primary determinants of molecular interactions. They help guide the folding of proteins, increase the binding of one protein to another and facilitate protein-DNA and protein-ligand binding. A popular method for computing the electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation, and there are several easy-to-use software packages available that solve the PB equation for soluble proteins. Here we present a freely available program, called APBSmem, for carrying out these calculations in the presence of a membrane. The Adaptive Poisson-Boltzmann Solver (APBS) is used as a back-end for solving the PB equation, and a Java-based graphical user interface (GUI) coordinates a set of routines that introduce the influence of the membrane, determine its placement relative to the protein, and set the membrane potential. The software Jmol is embedded in the GUI to visualize the protein inserted in the membrane before the calculation and the electrostatic potential after completing the computation. We expect that the ease with which the GUI allows one to carry out these calculations will make this software a useful resource for experimenters and computational researchers alike. Three examples of membrane protein electrostatic calculations are carried out to illustrate how to use APBSmem and to highlight the different quantities of interest that can be calculated.

Extended lattice Boltzmann scheme for droplet combustion.

PubMed

Ashna, Mostafa; Rahimian, Mohammad Hassan; Fakhari, Abbas

2017-05-01

The available lattice Boltzmann (LB) models for combustion or phase change are focused on either single-phase flow combustion or two-phase flow with evaporation assuming a constant density for both liquid and gas phases. To pave the way towards simulation of spray combustion, we propose a two-phase LB method for modeling combustion of liquid fuel droplets. We develop an LB scheme to model phase change and combustion by taking into account the density variation in the gas phase and accounting for the chemical reaction based on the Cahn-Hilliard free-energy approach. Evaporation of liquid fuel is modeled by adding a source term, which is due to the divergence of the velocity field being nontrivial, in the continuity equation. The low-Mach-number approximation in the governing Navier-Stokes and energy equations is used to incorporate source terms due to heat release from chemical reactions, density variation, and nonluminous radiative heat loss. Additionally, the conservation equation for chemical species is formulated by including a source term due to chemical reaction. To validate the model, we consider the combustion of n-heptane and n-butanol droplets in stagnant air using overall single-step reactions. The diameter history and flame standoff ratio obtained from the proposed LB method are found to be in good agreement with available numerical and experimental data. The present LB scheme is believed to be a promising approach for modeling spray combustion.

Terahertz radiation from accelerating charge carriers in graphene under ultrafast photoexcitation

NASA Astrophysics Data System (ADS)

Rustagi, Avinash; Stanton, C. J.

2016-11-01

We study the generation of terahertz (THz) radiation from the acceleration of ultrafast photoexcited charge carriers in graphene in the presence of a dc electric field. Our model is based on calculating the transient current density from the time-dependent distribution function which is determined using the Boltzmann transport equation (BTE) within a relaxation time approximation. We include the time-dependent generation of carriers by the pump pulse by solving for the carrier generation rate using the optical Bloch equations in the rotating wave approximation (RWA). The linearly polarized pump pulse generates an anisotropic distribution of photoexcited carriers in the kx-ky plane. The collision integral in the Boltzmann equation includes a term that leads to the thermalization of carriers via carrier-carrier scattering to an effective temperature above the lattice temperature, as well as a cooling term, which leads to energy relaxation via inelastic carrier-phonon scattering. The radiated signal is proportional to the time derivative of the transient current density. In spite of the fact that the magnitude of the velocity is the same for all the carriers in graphene, there is still emitted radiation from the photoexcited charge carriers with frequency components in the THz range due to a change in the direction of velocity of the photoexcited carriers in the external electric field as well as cooling of the photoexcited carriers on a subpicosecond time scale.

Thermal transport at the nanoscale: A Fourier's law vs. phonon Boltzmann equation study

NASA Astrophysics Data System (ADS)

Kaiser, J.; Feng, T.; Maassen, J.; Wang, X.; Ruan, X.; Lundstrom, M.

2017-01-01

Steady-state thermal transport in nanostructures with dimensions comparable to the phonon mean-free-path is examined. Both the case of contacts at different temperatures with no internal heat generation and contacts at the same temperature with internal heat generation are considered. Fourier's law results are compared to finite volume method solutions of the phonon Boltzmann equation in the gray approximation. When the boundary conditions are properly specified, results obtained using Fourier's law without modifying the bulk thermal conductivity are in essentially exact quantitative agreement with the phonon Boltzmann equation in the ballistic and diffusive limits. The errors between these two limits are examined in this paper. For the four cases examined, the error in the apparent thermal conductivity as deduced from a correct application of Fourier's law is less than 6%. We also find that the Fourier's law results presented here are nearly identical to those obtained from a widely used ballistic-diffusive approach but analytically much simpler. Although limited to steady-state conditions with spatial variations in one dimension and to a gray model of phonon transport, the results show that Fourier's law can be used for linear transport from the diffusive to the ballistic limit. The results also contribute to an understanding of how heat transport at the nanoscale can be understood in terms of the conceptual framework that has been established for electron transport at the nanoscale.

Revisiting Wiedemann-Franz law through Boltzmann transport equations and ab-initio density functional theory

NASA Astrophysics Data System (ADS)

Nag, Abhinav; Kumari, Anuja; Kumar, Jagdish

2018-05-01

We have investigated structural, electronic and transport properties of the alkali metals using ab-initio density functional theory. The electron energy dispersions are found parabolic free electron like which is expected for alkali metals. The lattice constants for all the studied metals are also in good agreement within 98% with experiments. We have further computed their transport properties using semi-classical Boltzmann transport equations with special focus on electrical and thermal conductivity. Our objective was to obtain Wiedemann-Franz law and hence Lorenz number. The motivation to do these calculations is to see that how the incorporation of different interactions such as electron-lattice, electron-electron interaction affect the Wiedeman-Franz law. By solving Boltzmann transport equations, we have obtained electrical conductivity (σ/τ) and thermal conductivity (κ0 /τ) at different temperatures and then calculated Lorenz number using L = κ0 /(σT). The obtained value of Lorenz number has been found to match with value derived for free electron Fermi gas 2.44× 10-8 WΩK-2. Our results prove that the Wiedemann-Franz law as derived for free electron gas does not change much for alkali metals, even when one incorporates interaction of electrons with atomic nuclei and other electrons. However, at lower temperatures, the Lorenz number, was found to be deviating from its theoretical value.

Thermal Transport in Crystals as a Kinetic Theory of Relaxons

NASA Astrophysics Data System (ADS)

Cepellotti, Andrea; Marzari, Nicola

2016-10-01

Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation times is still missing: Phonons, typically regarded as the relevant excitations for thermal transport, cannot be identified as the heat carriers when most scattering events conserve momentum and do not dissipate heat flux. This is the case for two-dimensional or layered materials at room temperature, or three-dimensional crystals at cryogenic temperatures. In this work, we show that the eigenvectors of the scattering matrix in the Boltzmann equation define collective phonon excitations, which are termed here "relaxons". These excitations have well-defined relaxation times, directly related to heat-flux dissipation, and they provide an exact description of thermal transport as a kinetic theory of the relaxon gas. We show why Matthiessen's rule is violated, and we construct a procedure for obtaining the mean free paths and relaxation times of the relaxons. These considerations are general and would also apply to other semiclassical transport models, such as the electronic Boltzmann equation. For heat transport, they remain relevant even in conventional crystals like silicon, but they are of the utmost importance in the case of two-dimensional materials, where they can revise, by several orders of magnitude, the relevant time and length scales for thermal transport in the hydrodynamic regime.

A high-order gas-kinetic Navier-Stokes flow solver

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li Qibing, E-mail: lqb@tsinghua.edu.c; Xu Kun, E-mail: makxu@ust.h; Fu Song, E-mail: fs-dem@tsinghua.edu.c

2010-09-20

The foundation for the development of modern compressible flow solver is based on the Riemann solution of the inviscid Euler equations. The high-order schemes are basically related to high-order spatial interpolation or reconstruction. In order to overcome the low-order wave interaction mechanism due to the Riemann solution, the temporal accuracy of the scheme can be improved through the Runge-Kutta method, where the dynamic deficiencies in the first-order Riemann solution is alleviated through the sub-step spatial reconstruction in the Runge-Kutta process. The close coupling between the spatial and temporal evolution in the original nonlinear governing equations seems weakened due to itsmore » spatial and temporal decoupling. Many recently developed high-order methods require a Navier-Stokes flux function under piece-wise discontinuous high-order initial reconstruction. However, the piece-wise discontinuous initial data and the hyperbolic-parabolic nature of the Navier-Stokes equations seem inconsistent mathematically, such as the divergence of the viscous and heat conducting terms due to initial discontinuity. In this paper, based on the Boltzmann equation, we are going to present a time-dependent flux function from a high-order discontinuous reconstruction. The theoretical basis for such an approach is due to the fact that the Boltzmann equation has no specific requirement on the smoothness of the initial data and the kinetic equation has the mechanism to construct a dissipative wave structure starting from an initially discontinuous flow condition on a time scale being larger than the particle collision time. The current high-order flux evaluation method is an extension of the second-order gas-kinetic BGK scheme for the Navier-Stokes equations (BGK-NS). The novelty for the easy extension from a second-order to a higher order is due to the simple particle transport and collision mechanism on the microscopic level. This paper will present a hierarchy to construct such a high-order method. The necessity to couple spatial and temporal evolution nonlinearly in the flux evaluation can be clearly observed through the numerical performance of the scheme for the viscous flow computations.« less

An Improved Neutron Transport Algorithm for Space Radiation

NASA Technical Reports Server (NTRS)

Heinbockel, John H.; Clowdsley, Martha S.; Wilson, John W.

2000-01-01

A low-energy neutron transport algorithm for use in space radiation protection is developed. The algorithm is based upon a multigroup analysis of the straight-ahead Boltzmann equation by using a mean value theorem for integrals. This analysis is accomplished by solving a realistic but simplified neutron transport test problem. The test problem is analyzed by using numerical and analytical procedures to obtain an accurate solution within specified error bounds. Results from the test problem are then used for determining mean values associated with rescattering terms that are associated with a multigroup solution of the straight-ahead Boltzmann equation. The algorithm is then coupled to the Langley HZETRN code through the evaporation source term. Evaluation of the neutron fluence generated by the solar particle event of February 23, 1956, for a water and an aluminum-water shield-target configuration is then compared with LAHET and MCNPX Monte Carlo code calculations for the same shield-target configuration. The algorithm developed showed a great improvement in results over the unmodified HZETRN solution. In addition, a two-directional solution of the evaporation source showed even further improvement of the fluence near the front of the water target where diffusion from the front surface is important.

The Physical Mechanism for Retinal Discrete Dark Noise: Thermal Activation or Cellular Ultraweak Photon Emission?

PubMed

Salari, Vahid; Scholkmann, Felix; Bokkon, Istvan; Shahbazi, Farhad; Tuszynski, Jack

2016-01-01

For several decades the physical mechanism underlying discrete dark noise of photoreceptors in the eye has remained highly controversial and poorly understood. It is known that the Arrhenius equation, which is based on the Boltzmann distribution for thermal activation, can model only a part (e.g. half of the activation energy) of the retinal dark noise experimentally observed for vertebrate rod and cone pigments. Using the Hinshelwood distribution instead of the Boltzmann distribution in the Arrhenius equation has been proposed as a solution to the problem. Here, we show that the using the Hinshelwood distribution does not solve the problem completely. As the discrete components of noise are indistinguishable in shape and duration from those produced by real photon induced photo-isomerization, the retinal discrete dark noise is most likely due to 'internal photons' inside cells and not due to thermal activation of visual pigments. Indeed, all living cells exhibit spontaneous ultraweak photon emission (UPE), mainly in the optical wavelength range, i.e., 350-700 nm. We show here that the retinal discrete dark noise has a similar rate as UPE and therefore dark noise is most likely due to spontaneous cellular UPE and not due to thermal activation.

Simulations of reactive transport and precipitation with smoothed particle hydrodynamics

NASA Astrophysics Data System (ADS)

Tartakovsky, Alexandre M.; Meakin, Paul; Scheibe, Timothy D.; Eichler West, Rogene M.

2007-03-01

A numerical model based on smoothed particle hydrodynamics (SPH) was developed for reactive transport and mineral precipitation in fractured and porous materials. Because of its Lagrangian particle nature, SPH has several advantages for modeling Navier-Stokes flow and reactive transport including: (1) in a Lagrangian framework there is no non-linear term in the momentum conservation equation, so that accurate solutions can be obtained for momentum dominated flows and; (2) complicated physical and chemical processes such as surface growth due to precipitation/dissolution and chemical reactions are easy to implement. In addition, SPH simulations explicitly conserve mass and linear momentum. The SPH solution of the diffusion equation with fixed and moving reactive solid-fluid boundaries was compared with analytical solutions, Lattice Boltzmann [Q. Kang, D. Zhang, P. Lichtner, I. Tsimpanogiannis, Lattice Boltzmann model for crystal growth from supersaturated solution, Geophysical Research Letters, 31 (2004) L21604] simulations and diffusion limited aggregation (DLA) [P. Meakin, Fractals, scaling and far from equilibrium. Cambridge University Press, Cambridge, UK, 1998] model simulations. To illustrate the capabilities of the model, coupled three-dimensional flow, reactive transport and precipitation in a fracture aperture with a complex geometry were simulated.

HZETRN: Description of a free-space ion and nucleon transport and shielding computer program

NASA Technical Reports Server (NTRS)

Wilson, John W.; Badavi, Francis F.; Cucinotta, Francis A.; Shinn, Judy L.; Badhwar, Gautam D.; Silberberg, R.; Tsao, C. H.; Townsend, Lawrence W.; Tripathi, Ram K.

1995-01-01

The high-charge-and energy (HZE) transport computer program HZETRN is developed to address the problems of free-space radiation transport and shielding. The HZETRN program is intended specifically for the design engineer who is interested in obtaining fast and accurate dosimetric information for the design and construction of space modules and devices. The program is based on a one-dimensional space-marching formulation of the Boltzmann transport equation with a straight-ahead approximation. The effect of the long-range Coulomb force and electron interaction is treated as a continuous slowing-down process. Atomic (electronic) stopping power coefficients with energies above a few A MeV are calculated by using Bethe's theory including Bragg's rule, Ziegler's shell corrections, and effective charge. Nuclear absorption cross sections are obtained from fits to quantum calculations and total cross sections are obtained with a Ramsauer formalism. Nuclear fragmentation cross sections are calculated with a semiempirical abrasion-ablation fragmentation model. The relation of the final computer code to the Boltzmann equation is discussed in the context of simplifying assumptions. A detailed description of the flow of the computer code, input requirements, sample output, and compatibility requirements for non-VAX platforms are provided.

Microcanonical entropy for classical systems

NASA Astrophysics Data System (ADS)

Franzosi, Roberto

2018-03-01

The entropy definition in the microcanonical ensemble is revisited. We propose a novel definition for the microcanonical entropy that resolve the debate on the correct definition of the microcanonical entropy. In particular we show that this entropy definition fixes the problem inherent the exact extensivity of the caloric equation. Furthermore, this entropy reproduces results which are in agreement with the ones predicted with standard Boltzmann entropy when applied to macroscopic systems. On the contrary, the predictions obtained with the standard Boltzmann entropy and with the entropy we propose, are different for small system sizes. Thus, we conclude that the Boltzmann entropy provides a correct description for macroscopic systems whereas extremely small systems should be better described with the entropy that we propose here.

Interpolation methods and the accuracy of lattice-Boltzmann mesh refinement

DOE PAGES

Guzik, Stephen M.; Weisgraber, Todd H.; Colella, Phillip; ...

2013-12-10

A lattice-Boltzmann model to solve the equivalent of the Navier-Stokes equations on adap- tively refined grids is presented. A method for transferring information across interfaces between different grid resolutions was developed following established techniques for finite- volume representations. This new approach relies on a space-time interpolation and solving constrained least-squares problems to ensure conservation. The effectiveness of this method at maintaining the second order accuracy of lattice-Boltzmann is demonstrated through a series of benchmark simulations and detailed mesh refinement studies. These results exhibit smaller solution errors and improved convergence when compared with similar approaches relying only on spatial interpolation. Examplesmore » highlighting the mesh adaptivity of this method are also provided.« less

Compressible fluids with Maxwell-type equations, the minimal coupling with electromagnetic field and the Stefan–Boltzmann law

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mendes, Albert C.R., E-mail: albert@fisica.ufjf.br; Takakura, Flavio I., E-mail: takakura@fisica.ufjf.br; Abreu, Everton M.C., E-mail: evertonabreu@ufrrj.br

In this work we have obtained a higher-derivative Lagrangian for a charged fluid coupled with the electromagnetic fluid and the Dirac’s constraints analysis was discussed. A set of first-class constraints fixed by noncovariant gauge condition were obtained. The path integral formalism was used to obtain the partition function for the corresponding higher-derivative Hamiltonian and the Faddeev–Popov ansatz was used to construct an effective Lagrangian. Through the partition function, a Stefan–Boltzmann type law was obtained. - Highlights: • Higher-derivative Lagrangian for a charged fluid. • Electromagnetic coupling and Dirac’s constraint analysis. • Partition function through path integral formalism. • Stefan–Boltzmann-kind lawmore » through the partition function.« less

Development of axisymmetric lattice Boltzmann flux solver for complex multiphase flows

NASA Astrophysics Data System (ADS)

Wang, Yan; Shu, Chang; Yang, Li-Ming; Yuan, Hai-Zhuan

2018-05-01

This paper presents an axisymmetric lattice Boltzmann flux solver (LBFS) for simulating axisymmetric multiphase flows. In the solver, the two-dimensional (2D) multiphase LBFS is applied to reconstruct macroscopic fluxes excluding axisymmetric effects. Source terms accounting for axisymmetric effects are introduced directly into the governing equations. As compared to conventional axisymmetric multiphase lattice Boltzmann (LB) method, the present solver has the kinetic feature for flux evaluation and avoids complex derivations of external forcing terms. In addition, the present solver also saves considerable computational efforts in comparison with three-dimensional (3D) computations. The capability of the proposed solver in simulating complex multiphase flows is demonstrated by studying single bubble rising in a circular tube. The obtained results compare well with the published data.

Lattice Boltzmann method for rain-induced overland flow

NASA Astrophysics Data System (ADS)

Ding, Yu; Liu, Haifei; Peng, Yong; Xing, Liming

2018-07-01

Complex rainfall situations can generate overland flow with complex hydrodynamic characteristics, affecting the surface configuration (i.e. sheet erosion) and environment to varying degrees. Reliable numerical simulations can provide a scientific method for the optimization of environmental management. A mesoscopic numerical method, the lattice Boltzmann method, was employed to simulate overland flows. To deal with complex rainfall, two schemes were introduced to improve the lattice Boltzmann equation and the local equilibrium function, respectively. Four typical cases with differences in rainfall, bed roughness, and slopes were selected to test the accuracy and applicability of the proposed schemes. It was found that the simulated results were in good agreement with the experimental data, analytical values, and the results produced by other models.

GPU-accelerated Lattice Boltzmann method for anatomical extraction in patient-specific computational hemodynamics

NASA Astrophysics Data System (ADS)

Yu, H.; Wang, Z.; Zhang, C.; Chen, N.; Zhao, Y.; Sawchuk, A. P.; Dalsing, M. C.; Teague, S. D.; Cheng, Y.

2014-11-01

Existing research of patient-specific computational hemodynamics (PSCH) heavily relies on software for anatomical extraction of blood arteries. Data reconstruction and mesh generation have to be done using existing commercial software due to the gap between medical image processing and CFD, which increases computation burden and introduces inaccuracy during data transformation thus limits the medical applications of PSCH. We use lattice Boltzmann method (LBM) to solve the level-set equation over an Eulerian distance field and implicitly and dynamically segment the artery surfaces from radiological CT/MRI imaging data. The segments seamlessly feed to the LBM based CFD computation of PSCH thus explicit mesh construction and extra data management are avoided. The LBM is ideally suited for GPU (graphic processing unit)-based parallel computing. The parallel acceleration over GPU achieves excellent performance in PSCH computation. An application study will be presented which segments an aortic artery from a chest CT dataset and models PSCH of the segmented artery.

Ion concentrations and velocity profiles in nanochannel electroosmotic flows

NASA Astrophysics Data System (ADS)

Qiao, R.; Aluru, N. R.

2003-03-01

Ion distributions and velocity profiles for electroosmotic flow in nanochannels of different widths are studied in this paper using molecular dynamics and continuum theory. For the various channel widths studied in this paper, the ion distribution near the channel wall is strongly influenced by the finite size of the ions and the discreteness of the solvent molecules. The classical Poisson-Boltzmann equation fails to predict the ion distribution near the channel wall as it does not account for the molecular aspects of the ion-wall and ion-solvent interactions. A modified Poisson-Boltzmann equation based on electrochemical potential correction is introduced to account for ion-wall and ion-solvent interactions. The electrochemical potential correction term is extracted from the ion distribution in a smaller channel using molecular dynamics. Using the electrochemical potential correction term extracted from molecular dynamics (MD) simulation of electroosmotic flow in a 2.22 nm channel, the modified Poisson-Boltzmann equation predicts the ion distribution in larger channel widths (e.g., 3.49 and 10.00 nm) with good accuracy. Detailed studies on the velocity profile in electro-osmotic flow indicate that the continuum flow theory can be used to predict bulk fluid flow in channels as small as 2.22 nm provided that the viscosity variation near the channel wall is taken into account. We propose a technique to embed the velocity near the channel wall obtained from MD simulation of electroosmotic flow in a narrow channel (e.g., 2.22 nm wide channel) into simulation of electroosmotic flow in larger channels. Simulation results indicate that such an approach can predict the velocity profile in larger channels (e.g., 3.49 and 10.00 nm) very well. Finally, simulation of electroosmotic flow in a 0.95 nm channel indicates that viscosity cannot be described by a local, linear constitutive relationship that the continuum flow theory is built upon and thus the continuum flow theory is not applicable for electroosmotic flow in such small channels.

Generalized modification in the lattice Bhatnagar-Gross-Krook model for incompressible Navier-Stokes equations and convection-diffusion equations.

PubMed

Yang, Xuguang; Shi, Baochang; Chai, Zhenhua

2014-07-01

In this paper, two modified lattice Boltzmann Bhatnagar-Gross-Krook (LBGK) models for incompressible Navier-Stokes equations and convection-diffusion equations are proposed via the addition of correction terms in the evolution equations. Utilizing this modification, the value of the dimensionless relaxation time in the LBGK model can be kept in a proper range, and thus the stability of the LBGK model can be improved. Although some gradient operators are included in the correction terms, they can be computed efficiently using local computational schemes such that the present LBGK models still retain the intrinsic parallelism characteristic of the lattice Boltzmann method. Numerical studies of the steady Poiseuille flow and unsteady Womersley flow show that the modified LBGK model has a second-order convergence rate in space, and the compressibility effect in the common LBGK model can be eliminated. In addition, to test the stability of the present models, we also performed some simulations of the natural convection in a square cavity, and we found that the results agree well with those reported in the previous work, even at a very high Rayleigh number (Ra = 10(12)).

Lattice Boltzmann model for high-order nonlinear partial differential equations

NASA Astrophysics Data System (ADS)

Chai, Zhenhua; He, Nanzhong; Guo, Zhaoli; Shi, Baochang

2018-01-01

In this paper, a general lattice Boltzmann (LB) model is proposed for the high-order nonlinear partial differential equation with the form ∂tϕ +∑k=1mαk∂xkΠk(ϕ ) =0 (1 ≤k ≤m ≤6 ), αk are constant coefficients, Πk(ϕ ) are some known differential functions of ϕ . As some special cases of the high-order nonlinear partial differential equation, the classical (m)KdV equation, KdV-Burgers equation, K (n ,n ) -Burgers equation, Kuramoto-Sivashinsky equation, and Kawahara equation can be solved by the present LB model. Compared to the available LB models, the most distinct characteristic of the present model is to introduce some suitable auxiliary moments such that the correct moments of equilibrium distribution function can be achieved. In addition, we also conducted a detailed Chapman-Enskog analysis, and found that the high-order nonlinear partial differential equation can be correctly recovered from the proposed LB model. Finally, a large number of simulations are performed, and it is found that the numerical results agree with the analytical solutions, and usually the present model is also more accurate than the existing LB models [H. Lai and C. Ma, Sci. China Ser. G 52, 1053 (2009), 10.1007/s11433-009-0149-3; H. Lai and C. Ma, Phys. A (Amsterdam) 388, 1405 (2009), 10.1016/j.physa.2009.01.005] for high-order nonlinear partial differential equations.

Lattice Boltzmann model for high-order nonlinear partial differential equations.

PubMed

Chai, Zhenhua; He, Nanzhong; Guo, Zhaoli; Shi, Baochang

2018-01-01

In this paper, a general lattice Boltzmann (LB) model is proposed for the high-order nonlinear partial differential equation with the form ∂_{t}ϕ+∑_{k=1}^{m}α_{k}∂_{x}^{k}Π_{k}(ϕ)=0 (1≤k≤m≤6), α_{k} are constant coefficients, Π_{k}(ϕ) are some known differential functions of ϕ. As some special cases of the high-order nonlinear partial differential equation, the classical (m)KdV equation, KdV-Burgers equation, K(n,n)-Burgers equation, Kuramoto-Sivashinsky equation, and Kawahara equation can be solved by the present LB model. Compared to the available LB models, the most distinct characteristic of the present model is to introduce some suitable auxiliary moments such that the correct moments of equilibrium distribution function can be achieved. In addition, we also conducted a detailed Chapman-Enskog analysis, and found that the high-order nonlinear partial differential equation can be correctly recovered from the proposed LB model. Finally, a large number of simulations are performed, and it is found that the numerical results agree with the analytical solutions, and usually the present model is also more accurate than the existing LB models [H. Lai and C. Ma, Sci. China Ser. G 52, 1053 (2009)1672-179910.1007/s11433-009-0149-3; H. Lai and C. Ma, Phys. A (Amsterdam) 388, 1405 (2009)PHYADX0378-437110.1016/j.physa.2009.01.005] for high-order nonlinear partial differential equations.

Path length differencing and energy conservation of the S[sub N] Boltzmann/Spencer-Lewis equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filippone, W.L.; Monahan, S.P.

It is shown that the S[sub N] Boltzmann/Spencer-Lewis equations conserve energy locally if and only if they satisfy particle balance and diamond differencing is used in path length. In contrast, the spatial differencing schemes have no bearing on the energy balance. Energy is conserved globally if it is conserved locally and the multigroup cross sections are energy conserving. Although the coupled electron-photon cross sections generated by CEPXS conserve particles and charge, they do not precisely conserve energy. It is demonstrated that these cross sections can be adjusted such that particles, charge, and energy are conserved. Finally, since a conventional negativemore » flux fixup destroys energy balance when applied to path legend, a modified fixup scheme that does not is presented.« less

Reacting gas mixtures in the state-to-state approach: The chemical reaction rates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kustova, Elena V.; Kremer, Gilberto M.

2014-12-09

In this work chemically reacting mixtures of viscous flows are analyzed within the framework of Boltzmann equation. By applying a modified Chapman-Enskog method to the system of Boltzmann equations general expressions for the rates of chemical reactions and vibrational energy transitions are determined as functions of two thermodynamic forces: the velocity divergence and the affinity. As an application chemically reacting mixtures of N{sub 2} across a shock wave are studied, where the first lowest vibrational states are taken into account. Here we consider only the contributions from the first four single quantum vibrational-translational energy transitions. It is shown that themore » contribution to the chemical reaction rate related to the affinity is much larger than that of the velocity divergence.« less

Hydrodynamic equations for electrons in graphene obtained from the maximum entropy principle

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barletti, Luigi, E-mail: luigi.barletti@unifi.it

2014-08-15

The maximum entropy principle is applied to the formal derivation of isothermal, Euler-like equations for semiclassical fermions (electrons and holes) in graphene. After proving general mathematical properties of the equations so obtained, their asymptotic form corresponding to significant physical regimes is investigated. In particular, the diffusive regime, the Maxwell-Boltzmann regime (high temperature), the collimation regime and the degenerate gas limit (vanishing temperature) are considered.

Solving transient conduction and radiation heat transfer problems using the lattice Boltzmann method and the finite volume method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mishra, Subhash C.; Roy, Hillol K.

2007-04-10

The lattice Boltzmann method (LBM) was used to solve the energy equation of a transient conduction-radiation heat transfer problem. The finite volume method (FVM) was used to compute the radiative information. To study the compatibility of the LBM for the energy equation and the FVM for the radiative transfer equation, transient conduction and radiation heat transfer problems in 1-D planar and 2-D rectangular geometries were considered. In order to establish the suitability of the LBM, the energy equations of the two problems were also solved using the FVM of the computational fluid dynamics. The FVM used in the radiative heatmore » transfer was employed to compute the radiative information required for the solution of the energy equation using the LBM or the FVM (of the CFD). To study the compatibility and suitability of the LBM for the solution of energy equation and the FVM for the radiative information, results were analyzed for the effects of various parameters such as the scattering albedo, the conduction-radiation parameter and the boundary emissivity. The results of the LBM-FVM combination were found to be in excellent agreement with the FVM-FVM combination. The number of iterations and CPU times in both the combinations were found comparable.« less

A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson–Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chatterjee, Kausik, E-mail: kausik.chatterjee@aggiemail.usu.edu; Center for Atmospheric and Space Sciences, Utah State University, Logan, UT 84322; Roadcap, John R., E-mail: john.roadcap@us.af.mil

The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson–Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals ofmore » the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.« less

A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson-Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

NASA Astrophysics Data System (ADS)

Chatterjee, Kausik; Roadcap, John R.; Singh, Surendra

2014-11-01

The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson-Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals of the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.

Simulating transient dynamics of the time-dependent time fractional Fokker-Planck systems

NASA Astrophysics Data System (ADS)

Kang, Yan-Mei

2016-09-01

For a physically realistic type of time-dependent time fractional Fokker-Planck (FP) equation, derived as the continuous limit of the continuous time random walk with time-modulated Boltzmann jumping weight, a semi-analytic iteration scheme based on the truncated (generalized) Fourier series is presented to simulate the resultant transient dynamics when the external time modulation is a piece-wise constant signal. At first, the iteration scheme is demonstrated with a simple time-dependent time fractional FP equation on finite interval with two absorbing boundaries, and then it is generalized to the more general time-dependent Smoluchowski-type time fractional Fokker-Planck equation. The numerical examples verify the efficiency and accuracy of the iteration method, and some novel dynamical phenomena including polarized motion orientations and periodic response death are discussed.

Discontinuous Galerkin Methods for NonLinear Differential Systems

NASA Technical Reports Server (NTRS)

Barth, Timothy; Mansour, Nagi (Technical Monitor)

2001-01-01

This talk considers simplified finite element discretization techniques for first-order systems of conservation laws equipped with a convex (entropy) extension. Using newly developed techniques in entropy symmetrization theory, simplified forms of the discontinuous Galerkin (DG) finite element method have been developed and analyzed. The use of symmetrization variables yields numerical schemes which inherit global entropy stability properties of the PDE (partial differential equation) system. Central to the development of the simplified DG methods is the Eigenvalue Scaling Theorem which characterizes right symmetrizers of an arbitrary first-order hyperbolic system in terms of scaled eigenvectors of the corresponding flux Jacobian matrices. A constructive proof is provided for the Eigenvalue Scaling Theorem with detailed consideration given to the Euler equations of gas dynamics and extended conservation law systems derivable as moments of the Boltzmann equation. Using results from kinetic Boltzmann moment closure theory, we then derive and prove energy stability for several approximate DG fluxes which have practical and theoretical merit.

Improvements to the APBS biomolecular solvation software suite: Improvements to the APBS Software Suite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jurrus, Elizabeth; Engel, Dave; Star, Keith

The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suitemore » of accompanying software since its release in 2001. In this manuscript, we discuss the models and capabilities that have recently been implemented within the APBS software package including: a Poisson-Boltzmann analytical and a semi-analytical solver, an optimized boundary element solver, a geometry-based geometric flow solvation model, a graph theory based algorithm for determining pKa values, and an improved web-based visualization tool for viewing electrostatics.« less

Improvements to the APBS biomolecular solvation software suite.

PubMed

Jurrus, Elizabeth; Engel, Dave; Star, Keith; Monson, Kyle; Brandi, Juan; Felberg, Lisa E; Brookes, David H; Wilson, Leighton; Chen, Jiahui; Liles, Karina; Chun, Minju; Li, Peter; Gohara, David W; Dolinsky, Todd; Konecny, Robert; Koes, David R; Nielsen, Jens Erik; Head-Gordon, Teresa; Geng, Weihua; Krasny, Robert; Wei, Guo-Wei; Holst, Michael J; McCammon, J Andrew; Baker, Nathan A

2018-01-01

The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that have provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses the three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this article, we discuss the models and capabilities that have recently been implemented within the APBS software package including a Poisson-Boltzmann analytical and a semi-analytical solver, an optimized boundary element solver, a geometry-based geometric flow solvation model, a graph theory-based algorithm for determining pK a values, and an improved web-based visualization tool for viewing electrostatics. © 2017 The Protein Society.

Consistent lattice Boltzmann methods for incompressible axisymmetric flows

NASA Astrophysics Data System (ADS)

Zhang, Liangqi; Yang, Shiliang; Zeng, Zhong; Yin, Linmao; Zhao, Ya; Chew, Jia Wei

2016-08-01

In this work, consistent lattice Boltzmann (LB) methods for incompressible axisymmetric flows are developed based on two efficient axisymmetric LB models available in the literature. In accord with their respective original models, the proposed axisymmetric models evolve within the framework of the standard LB method and the source terms contain no gradient calculations. Moreover, the incompressibility conditions are realized with the Hermite expansion, thus the compressibility errors arising in the existing models are expected to be reduced by the proposed incompressible models. In addition, an extra relaxation parameter is added to the Bhatnagar-Gross-Krook collision operator to suppress the effect of the ghost variable and thus the numerical stability of the present models is significantly improved. Theoretical analyses, based on the Chapman-Enskog expansion and the equivalent moment system, are performed to derive the macroscopic equations from the LB models and the resulting truncation terms (i.e., the compressibility errors) are investigated. In addition, numerical validations are carried out based on four well-acknowledged benchmark tests and the accuracy and applicability of the proposed incompressible axisymmetric LB models are verified.

The DANTE Boltzmann transport solver: An unstructured mesh, 3-D, spherical harmonics algorithm compatible with parallel computer architectures

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGhee, J.M.; Roberts, R.M.; Morel, J.E.

1997-06-01

A spherical harmonics research code (DANTE) has been developed which is compatible with parallel computer architectures. DANTE provides 3-D, multi-material, deterministic, transport capabilities using an arbitrary finite element mesh. The linearized Boltzmann transport equation is solved in a second order self-adjoint form utilizing a Galerkin finite element spatial differencing scheme. The core solver utilizes a preconditioned conjugate gradient algorithm. Other distinguishing features of the code include options for discrete-ordinates and simplified spherical harmonics angular differencing, an exact Marshak boundary treatment for arbitrarily oriented boundary faces, in-line matrix construction techniques to minimize memory consumption, and an effective diffusion based preconditioner formore » scattering dominated problems. Algorithm efficiency is demonstrated for a massively parallel SIMD architecture (CM-5), and compatibility with MPP multiprocessor platforms or workstation clusters is anticipated.« less

Theoretical and experimental studies on ionic currents in nanopore-based biosensors.

PubMed

Liu, Lei; Li, Chu; Ma, Jian; Wu, Yingdong; Ni, Zhonghua; Chen, Yunfei

2014-12-01

Novel generation of analytical technology based on nanopores has provided possibilities to fabricate nanofluidic devices for low-cost DNA sequencing or rapid biosensing. In this paper, a simplified model was suggested to describe DNA molecule's translocation through a nanopore, and the internal potential, ion concentration, ionic flowing speed and ionic current in nanopores with different sizes were theoretically calculated and discussed on the basis of Poisson-Boltzmann equation, Navier-Stokes equation and Nernst-Planck equation by considering several important parameters, such as the applied voltage, the thickness and the electric potential distributions in nanopores. In this way, the basic ionic currents, the modulated ionic currents and the current drops induced by translocation were obtained, and the size effects of the nanopores were carefully compared and discussed based on the calculated results and experimental data, which indicated that nanopores with a size of 10 nm or so are more advantageous to achieve high quality ionic current signals in DNA sensing.

Lattice Boltzmann Methods to Address Fundamental Boiling and Two-Phase Problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uddin, Rizwan

2012-01-01

This report presents the progress made during the fourth (no cost extension) year of this three-year grant aimed at the development of a consistent Lattice Boltzmann formulation for boiling and two-phase flows. During the first year, a consistent LBM formulation for the simulation of a two-phase water-steam system was developed. Results of initial model validation in a range of thermo-dynamic conditions typical for Boiling Water Reactors (BWRs) were shown. Progress was made on several fronts during the second year. Most important of these included the simulation of the coalescence of two bubbles including the surface tension effects. Work during themore » third year focused on the development of a new lattice Boltzmann model, called the artificial interface lattice Boltzmann model (AILB model) for the 3 simulation of two-phase dynamics. The model is based on the principle of free energy minimization and invokes the Gibbs-Duhem equation in the formulation of non-ideal forcing function. This was reported in detail in the last progress report. Part of the efforts during the last (no-cost extension) year were focused on developing a parallel capability for the 2D as well as for the 3D codes developed in this project. This will be reported in the final report. Here we report the work carried out on testing the AILB model for conditions including the thermal effects. A simplified thermal LB model, based on the thermal energy distribution approach, was developed. The simplifications are made after neglecting the viscous heat dissipation and the work done by pressure in the original thermal energy distribution model. Details of the model are presented here, followed by a discussion of the boundary conditions, and then results for some two-phase thermal problems.« less

Evaluation of permeability and non-Darcy flow in vuggy macroporous limestone aquifer samples with lattice Boltzmann methods

USGS Publications Warehouse

Sukop, Michael C.; Huang, Haibo; Alvarez, Pedro F.; Variano, Evan A.; Cunningham, Kevin J.

2013-01-01

Lattice Boltzmann flow simulations provide a physics-based means of estimating intrinsic permeability from pore structure and accounting for inertial flow that leads to departures from Darcy's law. Simulations were used to compute intrinsic permeability where standard measurement methods may fail and to provide better understanding of departures from Darcy's law under field conditions. Simulations also investigated resolution issues. Computed tomography (CT) images were acquired at 0.8 mm interscan spacing for seven samples characterized by centimeter-scale biogenic vuggy macroporosity from the extremely transmissive sole-source carbonate karst Biscayne aquifer in southeastern Florida. Samples were as large as 0.3 m in length; 7–9 cm-scale-length subsamples were used for lattice Boltzmann computations. Macroporosity of the subsamples was as high as 81%. Matrix porosity was ignored in the simulations. Non-Darcy behavior led to a twofold reduction in apparent hydraulic conductivity as an applied hydraulic gradient increased to levels observed at regional scale within the Biscayne aquifer; larger reductions are expected under higher gradients near wells and canals. Thus, inertial flows and departures from Darcy's law may occur under field conditions. Changes in apparent hydraulic conductivity with changes in head gradient computed with the lattice Boltzmann model closely fit the Darcy-Forchheimer equation allowing estimation of the Forchheimer parameter. CT-scan resolution appeared adequate to capture intrinsic permeability; however, departures from Darcy behavior were less detectable as resolution coarsened.

Lattice Boltzmann simulations of liquid crystal particulate flow in a channel with finite anchoring boundary conditions

NASA Astrophysics Data System (ADS)

Zhang, Rui; Roberts, Tyler; de Pablo, Juan; dePablo Team

2014-11-01

Liquid crystals (LC) posses anisotropic viscoelastic properties, and, as such, LC flow can be incredibly complicated. Here we employ a hybrid lattice Boltzmann method (pioneered by Deniston, Yeomans and Cates) to systematically study the hydrodynamics of nematic liquid crystals (LCs) with and without solid particles. This method evolves the velocity field through lattice Boltzmann and the LC-order parameter via a finite-difference solver of the Beris-Edwards equation. The evolution equation of the boundary points with finite anchoring is obtained through Poisson bracket formulation. Our method has been validated by matching the Ericksen-Leslie theory. We demonstrate two applications in the flow alignment regime. We first investigate a hybrid channel flow in which the top and bottom walls have different anchoring directions. By measuring the apparent shear viscosity in terms of Couette flow, we achieve a viscosity inhomogeneous system which may be applicable to nano particle processing. In the other example, we introduce a homeotropic spherical particle to the channel, and focus on the deformations of the defect ring due to anchorings and flow. The results are then compared to the molecular dynamics simulations of a colloid particle in an LC modeled by a Gay-Berne potential.

Numerical investigation of the pseudopotential lattice Boltzmann modeling of liquid-vapor for multi-phase flows

NASA Astrophysics Data System (ADS)

Nemati, Maedeh; Shateri Najaf Abady, Ali Reza; Toghraie, Davood; Karimipour, Arash

2018-01-01

The incorporation of different equations of state into single-component multiphase lattice Boltzmann model is considered in this paper. The original pseudopotential model is first detailed, and several cubic equations of state, the Redlich-Kwong, Redlich-Kwong-Soave, and Peng-Robinson are then incorporated into the lattice Boltzmann model. A comparison of the numerical simulation achievements on the basis of density ratios and spurious currents is used for presentation of the details of phase separation in these non-ideal single-component systems. The paper demonstrates that the scheme for the inter-particle interaction force term as well as the force term incorporation method matters to achieve more accurate and stable results. The velocity shifting method is demonstrated as the force term incorporation method, among many, with accuracy and stability results. Kupershtokh scheme also makes it possible to achieve large density ratio (up to 104) and to reproduce the coexistence curve with high accuracy. Significant reduction of the spurious currents at vapor-liquid interface is another observation. High-density ratio and spurious current reduction resulted from the Redlich-Kwong-Soave and Peng-Robinson EOSs, in higher accordance with the Maxwell construction results.

Quantitative analysis of the correlations in the Boltzmann-Grad limit for hard spheres

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pulvirenti, M.

2014-12-09

In this contribution I consider the problem of the validity of the Boltzmann equation for a system of hard spheres in the Boltzmann-Grad limit. I briefly review the results available nowadays with a particular emphasis on the celebrated Lanford’s validity theorem. Finally I present some recent results, obtained in collaboration with S. Simonella, concerning a quantitative analysis of the propagation of chaos. More precisely we introduce a quantity (the correlation error) measuring how close a j-particle rescaled correlation function at time t (sufficiently small) is far from the full statistical independence. Roughly speaking, a correlation error of order k, measuresmore » (in the context of the BBKGY hierarchy) the event in which k tagged particles form a recolliding group.« less

Numerical Analysis of Plasma Transport in Tandem Volume Magnetic Multicusp Ion Sources

DTIC Science & Technology

1992-03-01

the results of the model are qualitatively correct. Boltzmann Equation, Ion Sources, Plasma Simulation, Electron Temperature, Plasma Density, Ion Temperature, Hydrogen Ions, Magnetic Filters, Hydrogen Plasma Chemistry .

Modeling Electrokinetic Flows by the Smoothed Profile Method

PubMed Central

Luo, Xian; Beskok, Ali; Karniadakis, George Em

2010-01-01

We propose an efficient modeling method for electrokinetic flows based on the Smoothed Profile Method (SPM) [1–4] and spectral element discretizations. The new method allows for arbitrary differences in the electrical conductivities between the charged surfaces and the the surrounding electrolyte solution. The electrokinetic forces are included into the flow equations so that the Poisson-Boltzmann and electric charge continuity equations are cast into forms suitable for SPM. The method is validated by benchmark problems of electroosmotic flow in straight channels and electrophoresis of charged cylinders. We also present simulation results of electrophoresis of charged microtubules, and show that the simulated electrophoretic mobility and anisotropy agree with the experimental values. PMID:20352076

Derivation of a generalized Schrödinger equation from the theory of scale relativity

NASA Astrophysics Data System (ADS)

Chavanis, Pierre-Henri

2017-06-01

Using Nottale's theory of scale relativity relying on a fractal space-time, we derive a generalized Schrödinger equation taking into account the interaction of the system with the external environment. This equation describes the irreversible evolution of the system towards a static quantum state. We first interpret the scale-covariant equation of dynamics stemming from Nottale's theory as a hydrodynamic viscous Burgers equation for a potential flow involving a complex velocity field and an imaginary viscosity. We show that the Schrödinger equation can be directly obtained from this equation by performing a Cole-Hopf transformation equivalent to the WKB transformation. We then introduce a friction force proportional and opposite to the complex velocity in the scale-covariant equation of dynamics in a way that preserves the local conservation of the normalization condition. We find that the resulting generalized Schrödinger equation, or the corresponding fluid equations obtained from the Madelung transformation, involve not only a damping term but also an effective thermal term. The friction coefficient and the temperature are related to the real and imaginary parts of the complex friction coefficient in the scale-covariant equation of dynamics. This may be viewed as a form of fluctuation-dissipation theorem. We show that our generalized Schrödinger equation satisfies an H-theorem for the quantum Boltzmann free energy. As a result, the probability distribution relaxes towards an equilibrium state which can be viewed as a Boltzmann distribution including a quantum potential. We propose to apply this generalized Schrödinger equation to dark matter halos in the Universe, possibly made of self-gravitating Bose-Einstein condensates.

Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory

DOE PAGES

Mendl, Christian B.; Lu, Jianfeng; Lukkarinen, Jani

2016-12-02

We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as a common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasiconservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On superkinetic time scales, density quasiconservation is lost while energy remainsmore » conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. Furthermore, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.« less

Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mendl, Christian B.; Lu, Jianfeng; Lukkarinen, Jani

We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as a common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasiconservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On superkinetic time scales, density quasiconservation is lost while energy remainsmore » conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. Furthermore, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.« less

A Lattice-Boltzmann model to simulate diffractive nonlinear ultrasound beam propagation in a dissipative fluid medium

NASA Astrophysics Data System (ADS)

Abdi, Mohamad; Hajihasani, Mojtaba; Gharibzadeh, Shahriar; Tavakkoli, Jahan

2012-12-01

Ultrasound waves have been widely used in diagnostic and therapeutic medical applications. Accurate and effective simulation of ultrasound beam propagation and its interaction with tissue has been proved to be important. The nonlinear nature of the ultrasound beam propagation, especially in the therapeutic regime, plays an important role in the mechanisms of interaction with tissue. There are three main approaches in current computational fluid dynamics (CFD) methods to model and simulate nonlinear ultrasound beams: macroscopic, mesoscopic and microscopic approaches. In this work, a mesoscopic CFD method based on the Lattice-Boltzmann model (LBM) was investigated. In the developed method, the Boltzmann equation is evolved to simulate the flow of a Newtonian fluid with the collision model instead of solving the Navier-Stokes, continuity and state equations which are used in conventional CFD methods. The LBM has some prominent advantages over conventional CFD methods, including: (1) its parallel computational nature; (2) taking microscopic boundaries into account; and (3) capability of simulating in porous and inhomogeneous media. In our proposed method, the propagating medium is discretized with a square grid in 2 dimensions with 9 velocity vectors for each node. Using the developed model, the nonlinear distortion and shock front development of a finiteamplitude diffractive ultrasonic beam in a dissipative fluid medium was computed and validated against the published data. The results confirm that the LBM is an accurate and effective approach to model and simulate nonlinearity in finite-amplitude ultrasound beams with Mach numbers of up to 0.01 which, among others, falls within the range of therapeutic ultrasound regime such as high intensity focused ultrasound (HIFU) beams. A comparison between the HIFU nonlinear beam simulations using the proposed model and pseudospectral methods in a 2D geometry is presented.

Nonlocal and nonlinear electrostatics of a dipolar Coulomb fluid.

PubMed

Sahin, Buyukdagli; Ralf, Blossey

2014-07-16

We study a model Coulomb fluid consisting of dipolar solvent molecules of finite extent which generalizes the point-like dipolar Poisson-Boltzmann model (DPB) previously introduced by Coalson and Duncan (1996 J. Phys. Chem. 100 2612) and Abrashkin et al (2007 Phys. Rev. Lett. 99 077801). We formulate a nonlocal Poisson-Boltzmann equation (NLPB) and study both linear and nonlinear dielectric response in this model for the case of a single plane geometry. Our results shed light on the relevance of nonlocal versus nonlinear effects in continuum models of material electrostatics.

On thermalization of electron-positron-photon plasma

NASA Astrophysics Data System (ADS)

Siutsou, I. A.; Aksenov, A. G.; Vereshchagin, G. V.

2015-12-01

Recently a progress has been made in understanding thermalization mechanism of relativistic plasma starting from a non-equilibrium state. Relativistic Boltzmann equations were solved numerically for homogeneous isotropic plasma with collision integrals for two- and three-particle interactions calculated from the first principles by means of QED matrix elements. All particles were assumed to fulfill Boltzmann statistics. In this work we follow plasma thermalization by accounting for Bose enhancement and Pauli blocking in particle interactions. Our results show that particle in equilibrium reach Bose-Einstein distribution for photons, and Fermi-Dirac one for electrons, respectively.

Entropy inequality and hydrodynamic limits for the Boltzmann equation.

PubMed

Saint-Raymond, Laure

2013-12-28

Boltzmann brought a fundamental contribution to the understanding of the notion of entropy, by giving a microscopic formulation of the second principle of thermodynamics. His ingenious idea, motivated by the works of his contemporaries on the atomic nature of matter, consists of describing gases as huge systems of identical and indistinguishable elementary particles. The state of a gas can therefore be described in a statistical way. The evolution, which introduces couplings, loses part of the information, which is expressed by the decay of the so-called mathematical entropy (the opposite of physical entropy!).

Applications of the Lattice Boltzmann Method to Complex and Turbulent Flows

NASA Technical Reports Server (NTRS)

Luo, Li-Shi; Qi, Dewei; Wang, Lian-Ping; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

We briefly review the method of the lattice Boltzmann equation (LBE). We show the three-dimensional LBE simulation results for a non-spherical particle in Couette flow and 16 particles in sedimentation in fluid. We compare the LBE simulation of the three-dimensional homogeneous isotropic turbulence flow in a periodic cubic box of the size 1283 with the pseudo-spectral simulation, and find that the two results agree well with each other but the LBE method is more dissipative than the pseudo-spectral method in small scales, as expected.

A large eddy lattice Boltzmann simulation of magnetohydrodynamic turbulence

NASA Astrophysics Data System (ADS)

Flint, Christopher; Vahala, George

2018-02-01

Large eddy simulations (LES) of a lattice Boltzmann magnetohydrodynamic (LB-MHD) model are performed for the unstable magnetized Kelvin-Helmholtz jet instability. This algorithm is an extension of Ansumali et al. [1] to MHD in which one performs first an expansion in the filter width on the kinetic equations followed by the usual low Knudsen number expansion. These two perturbation operations do not commute. Closure is achieved by invoking the physical constraint that subgrid effects occur at transport time scales. The simulations are in very good agreement with direct numerical simulations.

Poisson–Boltzmann–Nernst–Planck model

PubMed Central

Zheng, Qiong; Wei, Guo-Wei

2011-01-01

The Poisson–Nernst–Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst–Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst–Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst–Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson–Boltzmann and Nernst–Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current–voltage (I–V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I–V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time. PMID:21599038

The nonlocal electron kinetics for a low-pressure glow discharge dusty plasma

NASA Astrophysics Data System (ADS)

Liang, Yonggan; Wang, Ying; Li, Hui; Tian, Ruihuan; Yuan, Chengxun; Kudryavtsev, A. A.; Rabadanov, K. M.; Wu, Jian; Zhou, Zhongxiang; Tian, Hao

2018-05-01

The nonlocal electron kinetic model based on the Boltzmann equation is developed in low-pressure argon glow discharge dusty plasmas. The additional electron-dust elastic and inelastic collision processes are considered when solving the kinetic equation numerically. The orbital motion limited theory and collision enhanced collection approximation are employed to calculate the dust surface potential. The electron energy distribution function (EEDF), effective electron temperature Teff, and dust surface potential are investigated under different plasma and dust conditions by solving the Boltzmann and the dust charging current balance equations self-consistently. A comparison of the calculation results obtained from nonlocal and local kinetic models is made. It is shown that the appearance of dust particles leads to a deviation of the EEDF from its original profile for both nonlocal and local kinetic models. With the increase in dust density and size, the effective electron temperature and dust surface potential decrease due to the high-energy electron loss on the dust surface. Meanwhile, the nonlocal and local results differ much from each other under the same calculation condition. It is concluded that, for low-pressure (PR ≤ 1 cm*Torr) glow discharge dusty plasmas, the existence of dust particles will amplify the difference of local and nonlocal EEDFs, which makes the local kinetic model more improper to determine the main parameters of the positive column. The nonlocal kinetic model should be used for the calculation of the EEDFs and dusty plasma parameters.

Beyond the continuum: how molecular solvent structure affects electrostatics and hydrodynamics at solid-electrolyte interfaces.

PubMed

Bonthuis, Douwe Jan; Netz, Roland R

2013-10-03

Standard continuum theory fails to predict several key experimental results of electrostatic and electrokinetic measurements at aqueous electrolyte interfaces. In order to extend the continuum theory to include the effects of molecular solvent structure, we generalize the equations for electrokinetic transport to incorporate a space dependent dielectric profile, viscosity profile, and non-electrostatic interaction potential. All necessary profiles are extracted from atomistic molecular dynamics (MD) simulations. We show that the MD results for the ion-specific distribution of counterions at charged hydrophilic and hydrophobic interfaces are accurately reproduced using the dielectric profile of pure water and a non-electrostatic repulsion in an extended Poisson-Boltzmann equation. The distributions of Na(+) at both surface types and Cl(-) at hydrophilic surfaces can be modeled using linear dielectric response theory, whereas for Cl(-) at hydrophobic surfaces it is necessary to apply nonlinear response theory. The extended Poisson-Boltzmann equation reproduces the experimental values of the double-layer capacitance for many different carbon-based surfaces. In conjunction with a generalized hydrodynamic theory that accounts for a space dependent viscosity, the model captures the experimentally observed saturation of the electrokinetic mobility as a function of the bare surface charge density and the so-called anomalous double-layer conductivity. The two-scale approach employed here-MD simulations and continuum theory-constitutes a successful modeling scheme, providing basic insight into the molecular origins of the static and kinetic properties of charged surfaces, and allowing quantitative modeling at low computational cost.

Dust particle radial confinement in a dc glow discharge.

PubMed

Sukhinin, G I; Fedoseev, A V; Antipov, S N; Petrov, O F; Fortov, V E

2013-01-01

A self-consistent nonlocal model of the positive column of a dc glow discharge with dust particles is presented. Radial distributions of plasma parameters and the dust component in an axially homogeneous glow discharge are considered. The model is based on the solution of a nonlocal Boltzmann equation for the electron energy distribution function, drift-diffusion equations for ions, and the Poisson equation for a self-consistent electric field. The radial distribution of dust particle density in a dust cloud was fixed as a given steplike function or was chosen according to an equilibrium Boltzmann distribution. The balance of electron and ion production in argon ionization by an electron impact and their losses on the dust particle surface and on the discharge tube walls is taken into account. The interrelation of discharge plasma and the dust cloud is studied in a self-consistent way, and the radial distributions of the discharge plasma and dust particle parameters are obtained. It is shown that the influence of the dust cloud on the discharge plasma has a nonlocal behavior, e.g., density and charge distributions in the dust cloud substantially depend on the plasma parameters outside the dust cloud. As a result of a self-consistent evolution of plasma parameters to equilibrium steady-state conditions, ionization and recombination rates become equal to each other, electron and ion radial fluxes become equal to zero, and the radial component of electric field is expelled from the dust cloud.

Nonlinear Boltzmann equation for the homogeneous isotropic case: Minimal deterministic Matlab program

NASA Astrophysics Data System (ADS)

Asinari, Pietro

2010-10-01

The homogeneous isotropic Boltzmann equation (HIBE) is a fundamental dynamic model for many applications in thermodynamics, econophysics and sociodynamics. Despite recent hardware improvements, the solution of the Boltzmann equation remains extremely challenging from the computational point of view, in particular by deterministic methods (free of stochastic noise). This work aims to improve a deterministic direct method recently proposed [V.V. Aristov, Kluwer Academic Publishers, 2001] for solving the HIBE with a generic collisional kernel and, in particular, for taking care of the late dynamics of the relaxation towards the equilibrium. Essentially (a) the original problem is reformulated in terms of particle kinetic energy (exact particle number and energy conservation during microscopic collisions) and (b) the computation of the relaxation rates is improved by the DVM-like correction, where DVM stands for Discrete Velocity Model (ensuring that the macroscopic conservation laws are exactly satisfied). Both these corrections make possible to derive very accurate reference solutions for this test case. Moreover this work aims to distribute an open-source program (called HOMISBOLTZ), which can be redistributed and/or modified for dealing with different applications, under the terms of the GNU General Public License. The program has been purposely designed in order to be minimal, not only with regards to the reduced number of lines (less than 1000), but also with regards to the coding style (as simple as possible). Program summaryProgram title: HOMISBOLTZ Catalogue identifier: AEGN_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGN_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 23 340 No. of bytes in distributed program, including test data, etc.: 7 635 236 Distribution format: tar.gz Programming language: Tested with Matlab version ⩽6.5. However, in principle, any recent version of Matlab or Octave should work Computer: All supporting Matlab or Octave Operating system: All supporting Matlab or Octave RAM: 300 MBytes Classification: 23 Nature of problem: The problem consists in integrating the homogeneous Boltzmann equation for a generic collisional kernel in case of isotropic symmetry, by a deterministic direct method. Difficulties arise from the multi-dimensionality of the collisional operator and from satisfying the conservation of particle number and energy (momentum is trivial for this test case) as accurately as possible, in order to preserve the late dynamics. Solution method: The solution is based on the method proposed by Aristov (2001) [1], but with two substantial improvements: (a) the original problem is reformulated in terms of particle kinetic energy (this allows one to ensure exact particle number and energy conservation during microscopic collisions) and (b) a DVM-like correction (where DVM stands for Discrete Velocity Model) is adopted for improving the relaxation rates (this allows one to satisfy exactly the conservation laws at macroscopic level, which is particularly important for describing the late dynamics in the relaxation towards the equilibrium). Both these corrections make possible to derive very accurate reference solutions for this test case. Restrictions: The nonlinear Boltzmann equation is extremely challenging from the computational point of view, in particular for deterministic methods, despite the increased computational power of recent hardware. In this work, only the homogeneous isotropic case is considered, for making possible the development of a minimal program (by a simple scripting language) and allowing the user to check the advantages of the proposed improvements beyond Aristov's (2001) method [1]. The initial conditions are supposed parameterized according to a fixed analytical expression, but this can be easily modified. Running time: From minutes to hours (depending on the adopted discretization of the kinetic energy space). For example, on a 64 bit workstation with Intel CoreTM i7-820Q Quad Core CPU at 1.73 GHz and 8 MBytes of RAM, the provided test run (with the corresponding binary data file storing the pre-computed relaxation rates) requires 154 seconds. References:V.V. Aristov, Direct Methods for Solving the Boltzmann Equation and Study of Nonequilibrium Flows, Kluwer Academic Publishers, 2001.

Collision partner selection schemes in DSMC: From micro/nano flows to hypersonic flows

NASA Astrophysics Data System (ADS)

Roohi, Ehsan; Stefanov, Stefan

2016-10-01

The motivation of this review paper is to present a detailed summary of different collision models developed in the framework of the direct simulation Monte Carlo (DSMC) method. The emphasis is put on a newly developed collision model, i.e., the Simplified Bernoulli trial (SBT), which permits efficient low-memory simulation of rarefied gas flows. The paper starts with a brief review of the governing equations of the rarefied gas dynamics including Boltzmann and Kac master equations and reiterates that the linear Kac equation reduces to a non-linear Boltzmann equation under the assumption of molecular chaos. An introduction to the DSMC method is provided, and principles of collision algorithms in the DSMC are discussed. A distinction is made between those collision models that are based on classical kinetic theory (time counter, no time counter (NTC), and nearest neighbor (NN)) and the other class that could be derived mathematically from the Kac master equation (pseudo-Poisson process, ballot box, majorant frequency, null collision, Bernoulli trials scheme and its variants). To provide a deeper insight, the derivation of both collision models, either from the principles of the kinetic theory or the Kac master equation, is provided with sufficient details. Some discussions on the importance of subcells in the DSMC collision procedure are also provided and different types of subcells are presented. The paper then focuses on the simplified version of the Bernoulli trials algorithm (SBT) and presents a detailed summary of validation of the SBT family collision schemes (SBT on transient adaptive subcells: SBT-TAS, and intelligent SBT: ISBT) in a broad spectrum of rarefied gas-flow test cases, ranging from low speed, internal micro and nano flows to external hypersonic flow, emphasizing first the accuracy of these new collision models and second, demonstrating that the SBT family scheme, if compared to other conventional and recent collision models, requires smaller number of particles per cell to obtain sufficiently accurate solutions.

Modeling mass transfer and reaction of dilute solutes in a ternary phase system by the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Fu, Yu-Hang; Bai, Lin; Luo, Kai-Hong; Jin, Yong; Cheng, Yi

2017-04-01

In this work, we propose a general approach for modeling mass transfer and reaction of dilute solute(s) in incompressible three-phase flows by introducing a collision operator in lattice Boltzmann (LB) method. An LB equation was used to simulate the solute dynamics among three different fluids, in which the newly expanded collision operator was used to depict the interface behavior of dilute solute(s). The multiscale analysis showed that the presented model can recover the macroscopic transport equations derived from the Maxwell-Stefan equation for dilute solutes in three-phase systems. Compared with the analytical equation of state of solute and dynamic behavior, these results are proven to constitute a generalized framework to simulate solute distributions in three-phase flows, including compound soluble in one phase, compound adsorbed on single-interface, compound in two phases, and solute soluble in three phases. Moreover, numerical simulations of benchmark cases, such as phase decomposition, multilayered planar interfaces, and liquid lens, were performed to test the stability and efficiency of the model. Finally, the multiphase mass transfer and reaction in Janus droplet transport in a straight microchannel were well reproduced.

The Physical Mechanism for Retinal Discrete Dark Noise: Thermal Activation or Cellular Ultraweak Photon Emission?

PubMed Central

Salari, Vahid; Scholkmann, Felix; Bokkon, Istvan; Shahbazi, Farhad; Tuszynski, Jack

2016-01-01

For several decades the physical mechanism underlying discrete dark noise of photoreceptors in the eye has remained highly controversial and poorly understood. It is known that the Arrhenius equation, which is based on the Boltzmann distribution for thermal activation, can model only a part (e.g. half of the activation energy) of the retinal dark noise experimentally observed for vertebrate rod and cone pigments. Using the Hinshelwood distribution instead of the Boltzmann distribution in the Arrhenius equation has been proposed as a solution to the problem. Here, we show that the using the Hinshelwood distribution does not solve the problem completely. As the discrete components of noise are indistinguishable in shape and duration from those produced by real photon induced photo-isomerization, the retinal discrete dark noise is most likely due to ‘internal photons’ inside cells and not due to thermal activation of visual pigments. Indeed, all living cells exhibit spontaneous ultraweak photon emission (UPE), mainly in the optical wavelength range, i.e., 350–700 nm. We show here that the retinal discrete dark noise has a similar rate as UPE and therefore dark noise is most likely due to spontaneous cellular UPE and not due to thermal activation. PMID:26950936

PB-AM: An open-source, fully analytical linear poisson-boltzmann solver

DOE Office of Scientific and Technical Information (OSTI.GOV)

Felberg, Lisa E.; Brookes, David H.; Yap, Eng-Hui

2016-11-02

We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized Poisson Boltzmann equation. The PB-AM software package includes the generation of outputs files appropriate for visualization using VMD, a Brownian dynamics scheme that uses periodic boundary conditions to simulate dynamics, the ability to specify docking criteria, and offers two different kinetics schemes to evaluate biomolecular association rate constants. Given that PB-AM defines mutual polarization completely and accurately, it can be refactored as a many-body expansion to explore 2- and 3-body polarization. Additionally, the software has been integrated into the Adaptive Poisson-Boltzmannmore » Solver (APBS) software package to make it more accessible to a larger group of scientists, educators and students that are more familiar with the APBS framework.« less

Thermal lattice BGK models for fluid dynamics

NASA Astrophysics Data System (ADS)

Huang, Jian

1998-11-01

As an alternative in modeling fluid dynamics, the Lattice Boltzmann method has attracted considerable attention. In this thesis, we shall present a general form of thermal Lattice BGK. This form can handle large differences in density, temperature, and high Mach number. This generalized method can easily model gases with different adiabatic index values. The numerical transport coefficients of this model are estimated both theoretically and numerically. Their dependency on the sizes of integration steps in time and space, and on the flow velocity and temperature, are studied and compared with other established CFD methods. This study shows that the numerical viscosity of the Lattice Boltzmann method depends linearly on the space interval, and on the flow velocity as well for supersonic flow. This indicates this method's limitation in modeling high Reynolds number compressible thermal flow. On the other hand, the Lattice Boltzmann method shows promise in modeling micro-flows, i.e., gas flows in micron-sized devices. A two-dimensional code has been developed based on the conventional thermal lattice BGK model, with some modifications and extensions for micro- flows and wall-fluid interactions. Pressure-driven micro- channel flow has been simulated. Results are compared with experiments and simulations using other methods, such as a spectral element code using slip boundary condition with Navier-Stokes equations and a Direct Simulation Monte Carlo (DSMC) method.

Large scale atomistic approaches to thermal transport and phonon scattering in nanostructured materials

NASA Astrophysics Data System (ADS)

Savic, Ivana

2012-02-01

Decreasing the thermal conductivity of bulk materials by nanostructuring and dimensionality reduction, or by introducing some amount of disorder represents a promising strategy in the search for efficient thermoelectric materials [1]. For example, considerable improvements of the thermoelectric efficiency in nanowires with surface roughness [2], superlattices [3] and nanocomposites [4] have been attributed to a significantly reduced thermal conductivity. In order to accurately describe thermal transport processes in complex nanostructured materials and directly compare with experiments, the development of theoretical and computational approaches that can account for both anharmonic and disorder effects in large samples is highly desirable. We will first summarize the strengths and weaknesses of the standard atomistic approaches to thermal transport (molecular dynamics [5], Boltzmann transport equation [6] and Green's function approach [7]) . We will then focus on the methods based on the solution of the Boltzmann transport equation, that are computationally too demanding, at present, to treat large scale systems and thus to investigate realistic materials. We will present a Monte Carlo method [8] to solve the Boltzmann transport equation in the relaxation time approximation [9], that enables computation of the thermal conductivity of ordered and disordered systems with a number of atoms up to an order of magnitude larger than feasible with straightforward integration. We will present a comparison between exact and Monte Carlo Boltzmann transport results for small SiGe nanostructures and then use the Monte Carlo method to analyze the thermal properties of realistic SiGe nanostructured materials. This work is done in collaboration with Davide Donadio, Francois Gygi, and Giulia Galli from UC Davis.[4pt] [1] See e.g. A. J. Minnich, M. S. Dresselhaus, Z. F. Ren, and G. Chen, Energy Environ. Sci. 2, 466 (2009).[0pt] [2] A. I. Hochbaum et al, Nature 451, 163 (2008).[0pt] [3] R. Venkatasubramanian, E. Siivola, T. Colpitts, and B. O'Quinn, Nature 413, 597 (2001).[0pt] [4] B. Poudel et al, Science 320, 634 (2008).[0pt] [5] See e.g. Y. He, D. Donadio, and G. Galli, Nano Lett. 11, 3608 (2011).[0pt] [6] See e.g. A. Ward and D. A. Broido, Phys. Rev. B 81, 085205 (2010).[0pt] [7] See e.g. I. Savic, N. Mingo, and D. A. Stewart, Phys. Rev. Lett. 101, 165502 (2008).[0pt] [8] I. Savic, D.Donadio, F.Gygi, and G.Galli (in preparation).[0pt] [9] See e.g. J. E. Turney, E. S. Landry, A. J. H. McGaughey, and C. H. Amon, Phys. Rev. B, 79, 064301 (2009).

Three-dimensional Cascaded Lattice Boltzmann Model for Thermal Convective Flows

NASA Astrophysics Data System (ADS)

Hajabdollahi, Farzaneh; Premnath, Kannan

2017-11-01

Fluid motion driven by thermal effects, such as due to buoyancy in differentially heated enclosures arise in several natural and industrial settings, whose understanding can be achieved via numerical simulations. Lattice Boltzmann (LB) methods are efficient kinetic computational approaches for coupled flow physics problems. In this study, we develop three-dimensional (3D) LB models based on central moments and multiple relaxation times for D3Q7 and D3Q15 lattices to solve the energy transport equations in a double distribution function approach. Their collision operators lead to a cascaded structure involving higher order terms resulting in improved stability. This is coupled to a central moment based LB flow solver with source terms. The new 3D cascaded LB models for the convective flows are first validated for natural convection of air driven thermally on two vertically opposite faces in a cubic cavity at different Rayleigh numbers against prior numerical and experimental data, which show good quantitative agreement. Then, the detailed structure of the 3D flow and thermal fields and the heat transfer rates at different Rayleigh numbers are analyzed and interpreted.

BRYNTRN: A baryon transport model

NASA Technical Reports Server (NTRS)

Wilson, John W.; Townsend, Lawrence W.; Nealy, John E.; Chun, Sang Y.; Hong, B. S.; Buck, Warren W.; Lamkin, S. L.; Ganapol, Barry D.; Khan, Ferdous; Cucinotta, Francis A.

1989-01-01

The development of an interaction data base and a numerical solution to the transport of baryons through an arbitrary shield material based on a straight ahead approximation of the Boltzmann equation are described. The code is most accurate for continuous energy boundary values, but gives reasonable results for discrete spectra at the boundary using even a relatively coarse energy grid (30 points) and large spatial increments (1 cm in H2O). The resulting computer code is self-contained, efficient and ready to use. The code requires only a very small fraction of the computer resources required for Monte Carlo codes.

Computational attributes of the integral form of the equation of transfer

NASA Technical Reports Server (NTRS)

Frankel, J. I.

1991-01-01

Difficulties can arise in radiative and neutron transport calculations when a highly anisotropic scattering phase function is present. In the presence of anisotropy, currently used numerical solutions are based on the integro-differential form of the linearized Boltzmann transport equation. This paper, departs from classical thought and presents an alternative numerical approach based on application of the integral form of the transport equation. Use of the integral formalism facilitates the following steps: a reduction in dimensionality of the system prior to discretization, the use of symbolic manipulation to augment the computational procedure, and the direct determination of key physical quantities which are derivable through the various Legendre moments of the intensity. The approach is developed in the context of radiative heat transfer in a plane-parallel geometry, and results are presented and compared with existing benchmark solutions. Encouraging results are presented to illustrate the potential of the integral formalism for computation. The integral formalism appears to possess several computational attributes which are well-suited to radiative and neutron transport calculations.

Entropic Approach to Brownian Movement.

ERIC Educational Resources Information Center

Neumann, Richard M.

1980-01-01

A diffusional driving force, called the radial force, which is responsible for the increase with time of the scalar separation between a fixed point and a particle undergoing three-dimensional Brownian motion, is derived using Boltzmann's equation. (Author/HM)

Boundary condition at a two-phase interface in the lattice Boltzmann method for the convection-diffusion equation.

PubMed

Yoshida, Hiroaki; Kobayashi, Takayuki; Hayashi, Hidemitsu; Kinjo, Tomoyuki; Washizu, Hitoshi; Fukuzawa, Kenji

2014-07-01

A boundary scheme in the lattice Boltzmann method (LBM) for the convection-diffusion equation, which correctly realizes the internal boundary condition at the interface between two phases with different transport properties, is presented. The difficulty in satisfying the continuity of flux at the interface in a transient analysis, which is inherent in the conventional LBM, is overcome by modifying the collision operator and the streaming process of the LBM. An asymptotic analysis of the scheme is carried out in order to clarify the role played by the adjustable parameters involved in the scheme. As a result, the internal boundary condition is shown to be satisfied with second-order accuracy with respect to the lattice interval, if we assign appropriate values to the adjustable parameters. In addition, two specific problems are numerically analyzed, and comparison with the analytical solutions of the problems numerically validates the proposed scheme.

Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

NASA Technical Reports Server (NTRS)

Orr, Jeb S.; Powers, Joseph F.; Yang, Hong Q.

2015-01-01

A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments relies upon the global momentum conservation of the fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. Numerical examples illustrate the method's application to predicting bulk fluid motion including lateral propellant slosh in low-g conditions.

Lattice Boltzmann Equation On a 2D Rectangular Grid

NASA Technical Reports Server (NTRS)

Bouzidi, MHamed; DHumieres, Dominique; Lallemand, Pierre; Luo, Li-Shi; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

We construct a multi-relaxation lattice Boltzmann model on a two-dimensional rectangular grid. The model is partly inspired by a previous work of Koelman to construct a lattice BGK model on a two-dimensional rectangular grid. The linearized dispersion equation is analyzed to obtain the constraints on the isotropy of the transport coefficients and Galilean invariance for various wave propagations in the model. The linear stability of the model is also studied. The model is numerically tested for three cases: (a) a vortex moving with a constant velocity on a mesh periodic boundary conditions; (b) Poiseuille flow with an arbitrasy inclined angle with respect to the lattice orientation: and (c) a cylinder &symmetrically placed in a channel. The numerical results of these tests are compared with either analytic solutions or the results obtained by other methods. Satisfactory results are obtained for the numerical simulations.

Evaluation of the Lattice-Boltzmann Equation Solver PowerFLOW for Aerodynamic Applications

NASA Technical Reports Server (NTRS)

Lockard, David P.; Luo, Li-Shi; Singer, Bart A.; Bushnell, Dennis M. (Technical Monitor)

2000-01-01

A careful comparison of the performance of a commercially available Lattice-Boltzmann Equation solver (Power-FLOW) was made with a conventional, block-structured computational fluid-dynamics code (CFL3D) for the flow over a two-dimensional NACA-0012 airfoil. The results suggest that the version of PowerFLOW used in the investigation produced solutions with large errors in the computed flow field; these errors are attributed to inadequate resolution of the boundary layer for reasons related to grid resolution and primitive turbulence modeling. The requirement of square grid cells in the PowerFLOW calculations limited the number of points that could be used to span the boundary layer on the wing and still keep the computation size small enough to fit on the available computers. Although not discussed in detail, disappointing results were also obtained with PowerFLOW for a cavity flow and for the flow around a generic helicopter configuration.

First-principles analysis of anharmonic nuclear motion and thermal transport in thermoelectric materials

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2015-12-01

We show a first-principles approach for analyzing anharmonic properties of lattice vibrations in solids. We firstly extract harmonic and anharmonic force constants from accurate first-principles calculations based on the density functional theory. Using the many-body perturbation theory of phonons, we then estimate the phonon scattering probability due to anharmonic phonon-phonon interactions. We show the validity of the approach by computing the lattice thermal conductivity of Si, a typical covalent semiconductor, and selected thermoelectric materials PbTe and Bi2Te3 based on the Boltzmann transport equation. We also show that the phonon lifetime and the lattice thermal conductivity of the high-temperature phase of SrTiO3 can be estimated by employing the perturbation theory on top of the solution of the self-consistent phonon equation.

Strong and weak adsorptions of polyelectrolyte chains onto oppositely charged spheres

NASA Astrophysics Data System (ADS)

Cherstvy, A. G.; Winkler, R. G.

2006-08-01

We investigate the complexation of long thin polyelectrolyte (PE) chains with oppositely charged spheres. In the limit of strong adsorption, when strongly charged PE chains adapt a definite wrapped conformation on the sphere surface, we analytically solve the linear Poisson-Boltzmann equation and calculate the electrostatic potential and the energy of the complex. We discuss some biological applications of the obtained results. For weak adsorption, when a flexible weakly charged PE chain is localized next to the sphere in solution, we solve the Edwards equation for PE conformations in the Hulthén potential, which is used as an approximation for the screened Debye-Hückel potential of the sphere. We predict the critical conditions for PE adsorption. We find that the critical sphere charge density exhibits a distinctively different dependence on the Debye screening length than for PE adsorption onto a flat surface. We compare our findings with experimental measurements on complexation of various PEs with oppositely charged colloidal particles. We also present some numerical results of the coupled Poisson-Boltzmann and self-consistent field equation for PE adsorption in an assembly of oppositely charged spheres.

A simple Boltzmann transport equation for ballistic to diffusive transient heat transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maassen, Jesse, E-mail: jmaassen@purdue.edu; Lundstrom, Mark

2015-04-07

Developing simplified, but accurate, theoretical approaches to treat heat transport on all length and time scales is needed to further enable scientific insight and technology innovation. Using a simplified form of the Boltzmann transport equation (BTE), originally developed for electron transport, we demonstrate how ballistic phonon effects and finite-velocity propagation are easily and naturally captured. We show how this approach compares well to the phonon BTE, and readily handles a full phonon dispersion and energy-dependent mean-free-path. This study of transient heat transport shows (i) how fundamental temperature jumps at the contacts depend simply on the ballistic thermal resistance, (ii) thatmore » phonon transport at early times approach the ballistic limit in samples of any length, and (iii) perceived reductions in heat conduction, when ballistic effects are present, originate from reductions in temperature gradient. Importantly, this framework can be recast exactly as the Cattaneo and hyperbolic heat equations, and we discuss how the key to capturing ballistic heat effects is to use the correct physical boundary conditions.« less

Numerical Study on Electroosmotic Flow in Trapezoidal Microchannels

NASA Astrophysics Data System (ADS)

Zuo, C. C.; Ji, F.; Wang, L. F.

The analysis of electroosmotic flow mechanism in trapezoidal microchannels is performed in this work. The coupled Poisson-Boltzmann equation, Laplace equation, and modified Navier-Stokes equation are solved by finite volume method to describe distribution of electroosmotic flow. The detailed numerical results show that the salt concentration and applied electrical potential have great effects on the fundamental characteristics of elelctroosmotic flow. The most important finding is that the corner and wall effects in trapezoidal microchannels are stronger than those in rectangular microchannels.

Shear viscosity for a heated granular binary mixture at low density.

PubMed

Montanero, José María; Garzó, Vicente

2003-02-01

The shear viscosity for a heated granular binary mixture of smooth hard spheres at low density is analyzed. The mixture is heated by the action of an external driving force (Gaussian thermostat) that exactly compensates for cooling effects associated with the dissipation of collisions. The study is made from the Boltzmann kinetic theory, which is solved by using two complementary approaches. First, a normal solution of the Boltzmann equation via the Chapman-Enskog method is obtained up to first order in the spatial gradients. The mass, heat, and momentum fluxes are determined and the corresponding transport coefficients identified. As in the free cooling case [V. Garzó and J. W. Dufty, Phys. Fluids 14, 1476 (2002)], practical evaluation requires a Sonine polynomial approximation, and here it is mainly illustrated in the case of the shear viscosity. Second, to check the accuracy of the Chapman-Enskog results, the Boltzmann equation is numerically solved by means of the direct simulation Monte Carlo method. The simulation is performed for a system under uniform shear flow, using the Gaussian thermostat to control inelastic cooling. The comparison shows an excellent agreement between theory and simulation over a wide range of values of the restitution coefficients and the parameters of the mixture (masses, concentrations, and sizes).

Lattice Boltzmann simulation of nonequilibrium effects in oscillatory gas flow.

PubMed

Tang, G H; Gu, X J; Barber, R W; Emerson, D R; Zhang, Y H

2008-08-01

Accurate evaluation of damping in laterally oscillating microstructures is challenging due to the complex flow behavior. In addition, device fabrication techniques and surface properties will have an important effect on the flow characteristics. Although kinetic approaches such as the direct simulation Monte Carlo (DSMC) method and directly solving the Boltzmann equation can address these challenges, they are beyond the reach of current computer technology for large scale simulation. As the continuum Navier-Stokes equations become invalid for nonequilibrium flows, we take advantage of the computationally efficient lattice Boltzmann method to investigate nonequilibrium oscillating flows. We have analyzed the effects of the Stokes number, Knudsen number, and tangential momentum accommodation coefficient for oscillating Couette flow and Stokes' second problem. Our results are in excellent agreement with DSMC data for Knudsen numbers up to Kn=O(1) and show good agreement for Knudsen numbers as large as 2.5. In addition to increasing the Stokes number, we demonstrate that increasing the Knudsen number or decreasing the accommodation coefficient can also expedite the breakdown of symmetry for oscillating Couette flow. This results in an earlier transition from quasisteady to unsteady flow. Our paper also highlights the deviation in velocity slip between Stokes' second problem and the confined Couette case.

Immersed boundary lattice Boltzmann model based on multiple relaxation times

NASA Astrophysics Data System (ADS)

Lu, Jianhua; Han, Haifeng; Shi, Baochang; Guo, Zhaoli

2012-01-01

As an alterative version of the lattice Boltzmann models, the multiple relaxation time (MRT) lattice Boltzmann model introduces much less numerical boundary slip than the single relaxation time (SRT) lattice Boltzmann model if some special relationship between the relaxation time parameters is chosen. On the other hand, most current versions of the immersed boundary lattice Boltzmann method, which was first introduced by Feng and improved by many other authors, suffer from numerical boundary slip as has been investigated by Le and Zhang. To reduce such a numerical boundary slip, an immerse boundary lattice Boltzmann model based on multiple relaxation times is proposed in this paper. A special formula is given between two relaxation time parameters in the model. A rigorous analysis and the numerical experiments carried out show that the numerical boundary slip reduces dramatically by using the present model compared to the single-relaxation-time-based model.

Monte Carlo closure for moment-based transport schemes in general relativistic radiation hydrodynamic simulations

NASA Astrophysics Data System (ADS)

Foucart, Francois

2018-04-01

General relativistic radiation hydrodynamic simulations are necessary to accurately model a number of astrophysical systems involving black holes and neutron stars. Photon transport plays a crucial role in radiatively dominated accretion discs, while neutrino transport is critical to core-collapse supernovae and to the modelling of electromagnetic transients and nucleosynthesis in neutron star mergers. However, evolving the full Boltzmann equations of radiative transport is extremely expensive. Here, we describe the implementation in the general relativistic SPEC code of a cheaper radiation hydrodynamic method that theoretically converges to a solution of Boltzmann's equation in the limit of infinite numerical resources. The algorithm is based on a grey two-moment scheme, in which we evolve the energy density and momentum density of the radiation. Two-moment schemes require a closure that fills in missing information about the energy spectrum and higher order moments of the radiation. Instead of the approximate analytical closure currently used in core-collapse and merger simulations, we complement the two-moment scheme with a low-accuracy Monte Carlo evolution. The Monte Carlo results can provide any or all of the missing information in the evolution of the moments, as desired by the user. As a first test of our methods, we study a set of idealized problems demonstrating that our algorithm performs significantly better than existing analytical closures. We also discuss the current limitations of our method, in particular open questions regarding the stability of the fully coupled scheme.

Fluid-Plasma-Combustion Coupling Effects on the Ignition of a Fuel Jet

NASA Astrophysics Data System (ADS)

Massa, Luca; Freund, Jonathan

2016-11-01

We analyze the effect of plasma-combustion coupling on the ignition and flame supported by a DBD interacting with a jet of H2 in a air cross-flow. We propose that plasma-combustion coupling is due to the strong temperature-dependence of specific collisional energy loss as predicted by the Boltzmann equation, and that e- transport can be modeled by assuming a form for the E-field pulse in microstreamers. We introduce a two-way coupling based on the Boltzmann equation and the charged species conservation. The addition of this mechanism to a hydrogen combustion scheme leads to an improvement of the ignition prediction and of the understanding of the effect of the plasma on the flow. The key points of the analysis are 1) explanation of the mechanism for the two-stage ignition and quenching observed experimentally, 2) explanation of the existence of a power threshold above which the plasma is beneficial to the ignition probability, 3) understanding of the increase in power absorbed by the plasma in burning conditions and the reduction in power absorbed with an increase in the cross velocity, 4) explanation of the non-symmetric emissions and the increase in luminescence at the rotovibrational H2O band. The model is validated in part against air-H2 flow experiments. This material is based in part upon work supported by the Department of Energy, National Nuclear Security Administration, under Award Number DE-NA0002374.

Application of a flexible lattice Boltzmann method based simulation tool for modelling physico-chemical processes at different scales

NASA Astrophysics Data System (ADS)

Patel, Ravi A.; Perko, Janez; Jacques, Diederik

2017-04-01

Often, especially in the disciplines related to natural porous media, such as for example vadoze zone or aquifer hydrology or contaminant transport, the relevant spatial and temporal scales on which we need to provide information is larger than the scale where the processes actually occur. Usual techniques used to deal with these problems assume the existence of a REV. However, in order to understand the behavior on larger scales it is important to downscale the problem onto the relevant scale of the processes. Due to the limitations of resources (time, memory) the downscaling can only be made up to the certain lower scale. At this lower scale still several scales may co-exist - the scale which can be explicitly described and a scale which needs to be conceptualized by effective properties. Hence, models which are supposed to provide effective properties on relevant scales should therefor be flexible enough to represent complex pore-structure by explicit geometry on one side, and differently defined processes (e.g. by the effective properties) which emerge on lower scale. In this work we present the state-of-the-art lattice Boltzmann method based simulation tool applicable to advection-diffusion equation coupled to geochemical processes. The lattice Boltzmann transport solver can be coupled with an external geochemical solver which allows to account for a wide range of geochemical reaction networks through thermodynamic databases. The applicability to multiphase systems is ongoing. We provide several examples related to the calculation of an effective diffusion properties, permeability and effective reaction rate based on a continuum scale based on the pore scale geometry.

AQUEOUS PROTONATION PROPERTIES OF AMPHOTERIC NANOPARTICLES

EPA Science Inventory

A divergence is predicted between the acidity behavior of charged sites on micron sized colloidal particles and nanoparticles. Utilizing the approximate analytical solution to the Poisson-Boltzmann equation published by Ohshima et al. (1982), findings from the work included: 1):...

Dipole Relaxation in an Electric Field.

ERIC Educational Resources Information Center

Neumann, Richard M.

1980-01-01

Derives an expression for the orientational entropy of a rigid rod (electric dipole) from Boltzmann's equation. Subsequent application of Newton's second law of motion produces Debye's classical expression for the relaxation of an electric dipole in a viscous medium. (Author/GS)

PB-AM: An open-source, fully analytical linear poisson-boltzmann solver.

PubMed

Felberg, Lisa E; Brookes, David H; Yap, Eng-Hui; Jurrus, Elizabeth; Baker, Nathan A; Head-Gordon, Teresa

2017-06-05

We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized PB equation, for molecules represented as non-overlapping spherical cavities. The PB-AM software package includes the generation of outputs files appropriate for visualization using visual molecular dynamics, a Brownian dynamics scheme that uses periodic boundary conditions to simulate dynamics, the ability to specify docking criteria, and offers two different kinetics schemes to evaluate biomolecular association rate constants. Given that PB-AM defines mutual polarization completely and accurately, it can be refactored as a many-body expansion to explore 2- and 3-body polarization. Additionally, the software has been integrated into the Adaptive Poisson-Boltzmann Solver (APBS) software package to make it more accessible to a larger group of scientists, educators, and students that are more familiar with the APBS framework. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

An effective lattice Boltzmann flux solver on arbitrarily unstructured meshes

NASA Astrophysics Data System (ADS)

Wu, Qi-Feng; Shu, Chang; Wang, Yan; Yang, Li-Ming

2018-05-01

The recently proposed lattice Boltzmann flux solver (LBFS) is a new approach for the simulation of incompressible flow problems. It applies the finite volume method (FVM) to discretize the governing equations, and the flux at the cell interface is evaluated by local reconstruction of lattice Boltzmann solution from macroscopic flow variables at cell centers. In the previous application of the LBFS, the structured meshes have been commonly employed, which may cause inconvenience for problems with complex geometries. In this paper, the LBFS is extended to arbitrarily unstructured meshes for effective simulation of incompressible flows. Two test cases, the lid-driven flow in a triangular cavity and flow around a circular cylinder, are carried out for validation. The obtained results are compared with the data available in the literature. Good agreement has been achieved, which demonstrates the effectiveness and reliability of the LBFS in simulating flows on arbitrarily unstructured meshes.

Consistent transport coefficients in astrophysics

NASA Technical Reports Server (NTRS)

Fontenla, Juan M.; Rovira, M.; Ferrofontan, C.

1986-01-01

A consistent theory for dealing with transport phenomena in stellar atmospheres starting with the kinetic equations and introducing three cases (LTE, partial LTE, and non-LTE) was developed. The consistent hydrodynamical equations were presented for partial-LTE, the transport coefficients defined, and a method shown to calculate them. The method is based on the numerical solution of kinetic equations considering Landau, Boltzmann, and Focker-Planck collision terms. Finally a set of results for the transport coefficients derived for a partially ionized hydrogen gas with radiation was shown, considering ionization and recombination as well as elastic collisions. The results obtained imply major changes is some types of theoretical model calculations and can resolve some important current problems concerning energy and mass balance in the solar atmosphere. It is shown that energy balance in the lower solar transition region can be fully explained by means of radiation losses and conductive flux.

Spacecraft self-contamination due to back-scattering of outgas products

NASA Technical Reports Server (NTRS)

Robertson, S. J.

1976-01-01

The back-scattering of outgas contamination near an orbiting spacecraft due to intermolecular collisions was analyzed. Analytical tools were developed for making reasonably accurate quantitative estimates of the outgas contamination return flux, given a knowledge of the pertinent spacecraft and orbit conditions. Two basic collision mechanisms were considered: (1) collisions involving only outgas molecules (self-scattering) and (2) collisions between outgas molecules and molecules in the ambient atmosphere (ambient-scattering). For simplicity, the geometry was idealized to a uniformly outgassing sphere and to a disk oriented normal to the freestream. The method of solution involved an integration of an approximation of the Boltzmann kinetic equation known as the BGK (or Krook) model equation. Results were obtained in the form of simple equations relating outgas return flux to spacecraft and orbit parameters. Results were compared with previous analyses based on more simplistic models of the collision processes.

Unsteady electroosmosis in a microchannel with Poisson-Boltzmann charge distribution.

PubMed

Chang, Chien C; Kuo, Chih-Yu; Wang, Chang-Yi

2011-11-01

The present study is concerned with unsteady electroosmotic flow (EOF) in a microchannel with the electric charge distribution described by the Poisson-Boltzmann (PB) equation. The nonlinear PB equation is solved by a systematic perturbation with respect to the parameter λ which measures the strength of the wall zeta potential relative to the thermal potential. In the small λ limits (λ<1), we recover the linearized PB equation - the Debye-Hückel approximation. The solutions obtained by using only three terms in the perturbation series are shown to be accurate with errors <1% for λ up to 2. The accurate solution to the PB equation is then used to solve the electrokinetic fluid transport equation for two types of unsteady flow: transient flow driven by a suddenly applied voltage and oscillatory flow driven by a time-harmonic voltage. The solution for the transient flow has important implications on EOF as an effective means for transporting electrolytes in microchannels with various electrokinetic widths. On the other hand, the solution for the oscillatory flow is shown to have important physical implications on EOF in mixing electrolytes in terms of the amplitude and phase of the resulting time-harmonic EOF rate, which depends on the applied frequency and the electrokinetic width of the microchannel as well as on the parameter λ. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic transport in VO 2 —Experimentally calibrated Boltzmann transport modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kinaci, Alper; Kado, Motohisa; Rosenmann, Daniel

2015-12-28

Materials that undergo metal-insulator transitions (MITs) are under intense study because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO2 has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach to model electronic transport properties in VO2 in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. We synthesized high qualitymore » VO2 films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.« less

Force Evaluation in the Lattice Boltzmann Method Involving Curved Geometry

NASA Technical Reports Server (NTRS)

Mei, Renwei; Yu, Dazhi; Shyy, Wei; Luo, Li-Shi; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

The present work investigates two approaches for force evaluation in the lattice Boltzmann equation: the momentum- exchange method and the stress-integration method on the surface of a body. The boundary condition for the particle distribution functions on curved geometries is handled with second order accuracy based on our recent works. The stress-integration method is computationally laborious for two-dimensional flows and in general difficult to implement for three-dimensional flows, while the momentum-exchange method is reliable, accurate, and easy to implement for both two-dimensional and three-dimensional flows. Several test cases are selected to evaluate the present methods, including: (i) two-dimensional pressure-driven channel flow; (ii) two-dimensional uniform flow past a column of cylinders; (iii) two-dimensional flow past a cylinder asymmetrically placed in a channel (with vortex shedding); (iv) three-dimensional pressure-driven flow in a circular pipe; and (v) three-dimensional flow past a sphere. The drag evaluated by using the momentum-exchange method agrees well with the exact or other published results.

Wetting boundary condition for the color-gradient lattice Boltzmann method: Validation with analytical and experimental data

NASA Astrophysics Data System (ADS)

Akai, Takashi; Bijeljic, Branko; Blunt, Martin J.

2018-06-01

In the color gradient lattice Boltzmann model (CG-LBM), a fictitious-density wetting boundary condition has been widely used because of its ease of implementation. However, as we show, this may lead to inaccurate results in some cases. In this paper, a new scheme for the wetting boundary condition is proposed which can handle complicated 3D geometries. The validity of our method for static problems is demonstrated by comparing the simulated results to analytical solutions in 2D and 3D geometries with curved boundaries. Then, capillary rise simulations are performed to study dynamic problems where the three-phase contact line moves. The results are compared to experimental results in the literature (Heshmati and Piri, 2014). If a constant contact angle is assumed, the simulations agree with the analytical solution based on the Lucas-Washburn equation. However, to match the experiments, we need to implement a dynamic contact angle that varies with the flow rate.

Influence of thermal fluctuations on ligament break-up: a fluctuating lattice Boltzmann study

NASA Astrophysics Data System (ADS)

Xue, Xiao; Biferale, Luca; Sbragaglia, Mauro; Toschi, Federico

2017-11-01

Thermal fluctuations are essential ingredients in a nanoscale system, driving Brownian motion of particles and capillary waves at non-ideal interfaces. Here we study the influence of thermal fluctuations on the breakup of liquid ligaments at the nanoscale. We offer quantitative characterization of the effects of thermal fluctuations on the Plateau-Rayleigh mechanism that drives the breakup process of ligaments. Due to thermal fluctuations, the droplet sizes after break-up need to be analyzed in terms of their distribution over an ensemble made of repeated experiments. To this aim, we make use of numerical simulations based on the fluctuating lattice Boltzmann method (FLBM) for multicomponent mixtures. The method allows an accurate and efficient simulation of the fluctuating hydrodynamics equations of a binary mixture, where both stochastic viscous stresses and diffusion fluxes are introduced. This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No 642069.

Modeling adsorption with lattice Boltzmann equation

PubMed Central

Guo, Long; Xiao, Lizhi; Shan, Xiaowen; Zhang, Xiaoling

2016-01-01

The research of adsorption theory has recently gained renewed attention due to its critical relevance to a number of trending industrial applications, hydrogen storage and shale gas exploration for instance. The existing theoretical foundation, laid mostly in the early twentieth century, was largely based on simple heuristic molecular interaction models and static interaction potential which, although being insightful in illuminating the fundamental mechanisms, are insufficient for computations with realistic adsorbent structure and adsorbate hydrodynamics, both critical for real-life applications. Here we present and validate a novel lattice Boltzmann model incorporating both adsorbate-adsorbate and adsorbate-adsorbent interactions with hydrodynamics which, for the first time, allows adsorption to be computed with real-life details. Connection with the classic Ono-Kondo lattice theory is established and various adsorption isotherms, both within and beyond the IUPAC classification are observed as a pseudo-potential is varied. This new approach not only enables an important physical to be simulated for real-life applications, but also provides an enabling theoretical framework within which the fundamentals of adsorption can be studied. PMID:27256325

Numerical analysis of composite STEEL-CONCRETE SECTIONS using integral equation of Volterra

NASA Astrophysics Data System (ADS)

Partov, Doncho; Kantchev, Vesselin

2011-09-01

The paper presents analysis of the stress and deflections changes due to creep in statically determinate composite steel-concrete beam. The mathematical model involves the equation of equilibrium, compatibility and constitutive relationship, i.e. an elastic law for the steel part and an integral-type creep law of Boltzmann — Volterra for the concrete part. On the basis of the theory of the viscoelastic body of Arutyunian-Trost-Bažant for determining the redistribution of stresses in beam section between concrete plate and steel beam with respect to time "t", two independent Volterra integral equations of the second kind have been derived. Numerical method based on linear approximation of the singular kernal function in the integral equation is presented. Example with the model proposed is investigated. The creep functions is suggested by the model CEB MC90-99 and the "ACI 209R-92 model. The elastic modulus of concrete E c (t) is assumed to be constant in time `t'. The obtained results from the both models are compared.

New Developments of Computational Fluid Dynamics and Their Applications to Practical Engineering Problems

NASA Astrophysics Data System (ADS)

Chen, Hudong

2001-06-01

There have been considerable advances in Lattice Boltzmann (LB) based methods in the last decade. By now, the fundamental concept of using the approach as an alternative tool for computational fluid dynamics (CFD) has been substantially appreciated and validated in mainstream scientific research and in industrial engineering communities. Lattice Boltzmann based methods possess several major advantages: a) less numerical dissipation due to the linear Lagrange type advection operator in the Boltzmann equation; b) local dynamic interactions suitable for highly parallel processing; c) physical handling of boundary conditions for complicated geometries and accurate control of fluxes; d) microscopically consistent modeling of thermodynamics and of interface properties in complex multiphase flows. It provides a great opportunity to apply the method to practical engineering problems encountered in a wide range of industries from automotive, aerospace to chemical, biomedical, petroleum, nuclear, and others. One of the key challenges is to extend the applicability of this alternative approach to regimes of highly turbulent flows commonly encountered in practical engineering situations involving high Reynolds numbers. Over the past ten years, significant efforts have been made on this front at Exa Corporation in developing a lattice Boltzmann based commercial CFD software, PowerFLOW. It has become a useful computational tool for the simulation of turbulent aerodynamics in practical engineering problems involving extremely complex geometries and flow situations, such as in new automotive vehicle designs world wide. In this talk, we present an overall LB based algorithm concept along with certain key extensions in order to accurately handle turbulent flows involving extremely complex geometries. To demonstrate the accuracy of turbulent flow simulations, we provide a set of validation results for some well known academic benchmarks. These include straight channels, backward-facing steps, flows over a curved hill and typical NACA airfoils at various angles of attack including prediction of stall angle. We further provide numerous engineering cases, ranging from external aerodynamics around various car bodies to internal flows involved in various industrial devices. We conclude with a discussion of certain future extensions for complex fluids.

Electrostatic similarity of proteins: Application of three dimensional spherical harmonic decomposition

PubMed Central

Długosz, Maciej; Trylska, Joanna

2008-01-01

We present a method for describing and comparing global electrostatic properties of biomolecules based on the spherical harmonic decomposition of electrostatic potential data. Unlike other approaches our method does not require any prior three dimensional structural alignment. The electrostatic potential, given as a volumetric data set from a numerical solution of the Poisson or Poisson–Boltzmann equation, is represented with descriptors that are rotation invariant. The method can be applied to large and structurally diverse sets of biomolecules enabling to cluster them according to their electrostatic features. PMID:18624502

Simulations of terahertz pulse emission from thin-film semiconductor structures

NASA Astrophysics Data System (ADS)

Semichaevsky, Andrey

The photo-Dember effect is the formation of transient electric dipoles due to the interaction of semiconductors with ultrashort optical pulses. Typically the optically-induced dipole moments vary on the ns- or ps- scales, leading to the emission of electromagnetic pulses with terahertz (THz) bandwidths. One of the applications of the photo-Dember effect is a photoconductive dipole antenna (PDA). This work presents a computational model of a PDA based on Maxwell's equations coupled to the Boltzmann transport equation. The latter is solved semiclassically for the doped GaAs using a continuum approach. The emphasis is on the accurate prediction of the emitted THz pulse shape and bandwidth, particularly when materials are doped with a rare-earth metal such as erbium or terbium that serve as carrier recombination centers. Field-dependent carrier mobility is determined from particle-based simulations. Some of the previous experimental results are used as a basis for comparison with our model.

Numerical study of the radiometric phenomenon exhibited by a rotating Crookes radiometer

NASA Astrophysics Data System (ADS)

Anikin, Yu. A.

2011-11-01

The two-dimensional rarefied gas flow around a rotating Crookes radiometer and the arising radiometric forces are studied by numerically solving the Boltzmann kinetic equation. The computations are performed in a noninertial frame of reference rotating together with the radiometer. The collision integral is directly evaluated using a projection method, while second- and third-order accurate TVD schemes are used to solve the advection equation and the equation for inertia-induced transport in the velocity space, respectively. The radiometric forces are found as functions of the rotation frequency.

Non-Lorentzian ion cyclotron resonance line shapes arising from velocity-dependent ion-neutral collision frequencies

NASA Technical Reports Server (NTRS)

Whealton, J. H.; Mason, E. A.

1973-01-01

An asymptotic solution of the Boltzmann equation is developed for ICR absorption, without restrictions on the ion-neutral collision frequency or mass ratio. Velocity dependence of the collision frequency causes deviations from Lorentzian line shape.

Effect of the forcing term in the pseudopotential lattice Boltzmann modeling of thermal flows

NASA Astrophysics Data System (ADS)

Li, Qing; Luo, K. H.

2014-05-01

The pseudopotential lattice Boltzmann (LB) model is a popular model in the LB community for simulating multiphase flows. Recently, several thermal LB models, which are based on the pseudopotential LB model and constructed within the framework of the double-distribution-function LB method, were proposed to simulate thermal multiphase flows [G. Házi and A. Márkus, Phys. Rev. E 77, 026305 (2008), 10.1103/PhysRevE.77.026305; L. Biferale, P. Perlekar, M. Sbragaglia, and F. Toschi, Phys. Rev. Lett. 108, 104502 (2012), 10.1103/PhysRevLett.108.104502; S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012), 10.1016/j.ijheatmasstransfer.2012.04.037; M. R. Kamali et al., Phys. Rev. E 88, 033302 (2013), 10.1103/PhysRevE.88.033302]. The objective of the present paper is to show that the effect of the forcing term on the temperature equation must be eliminated in the pseudopotential LB modeling of thermal flows. First, the effect of the forcing term on the temperature equation is shown via the Chapman-Enskog analysis. For comparison, alternative treatments that are free from the forcing-term effect are provided. Subsequently, numerical investigations are performed for two benchmark tests. The numerical results clearly show that the existence of the forcing-term effect will lead to significant numerical errors in the pseudopotential LB modeling of thermal flows.

High order spectral difference lattice Boltzmann method for incompressible hydrodynamics

NASA Astrophysics Data System (ADS)

Li, Weidong

2017-09-01

This work presents a lattice Boltzmann equation (LBE) based high order spectral difference method for incompressible flows. In the present method, the spectral difference (SD) method is adopted to discretize the convection and collision term of the LBE to obtain high order (≥3) accuracy. Because the SD scheme represents the solution as cell local polynomials and the solution polynomials have good tensor-product property, the present spectral difference lattice Boltzmann method (SD-LBM) can be implemented on arbitrary unstructured quadrilateral meshes for effective and efficient treatment of complex geometries. Thanks to only first oder PDEs involved in the LBE, no special techniques, such as hybridizable discontinuous Galerkin method (HDG), local discontinuous Galerkin method (LDG) and so on, are needed to discrete diffusion term, and thus, it simplifies the algorithm and implementation of the high order spectral difference method for simulating viscous flows. The proposed SD-LBM is validated with four incompressible flow benchmarks in two-dimensions: (a) the Poiseuille flow driven by a constant body force; (b) the lid-driven cavity flow without singularity at the two top corners-Burggraf flow; and (c) the unsteady Taylor-Green vortex flow; (d) the Blasius boundary-layer flow past a flat plate. Computational results are compared with analytical solutions of these cases and convergence studies of these cases are also given. The designed accuracy of the proposed SD-LBM is clearly verified.

Discrete effect on the halfway bounce-back boundary condition of multiple-relaxation-time lattice Boltzmann model for convection-diffusion equations.

PubMed

Cui, Shuqi; Hong, Ning; Shi, Baochang; Chai, Zhenhua

2016-04-01

In this paper, we will focus on the multiple-relaxation-time (MRT) lattice Boltzmann model for two-dimensional convection-diffusion equations (CDEs), and analyze the discrete effect on the halfway bounce-back (HBB) boundary condition (or sometimes called bounce-back boundary condition) of the MRT model where three different discrete velocity models are considered. We first present a theoretical analysis on the discrete effect of the HBB boundary condition for the simple problems with a parabolic distribution in the x or y direction, and a numerical slip proportional to the second-order of lattice spacing is observed at the boundary, which means that the MRT model has a second-order convergence rate in space. The theoretical analysis also shows that the numerical slip can be eliminated in the MRT model through tuning the free relaxation parameter corresponding to the second-order moment, while it cannot be removed in the single-relaxation-time model or the Bhatnagar-Gross-Krook model unless the relaxation parameter related to the diffusion coefficient is set to be a special value. We then perform some simulations to confirm our theoretical results, and find that the numerical results are consistent with our theoretical analysis. Finally, we would also like to point out the present analysis can be extended to other boundary conditions of lattice Boltzmann models for CDEs.

Coupled numerical approach combining finite volume and lattice Boltzmann methods for multi-scale multi-physicochemical processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Li; He, Ya-Ling; Kang, Qinjun

2013-12-15

A coupled (hybrid) simulation strategy spatially combining the finite volume method (FVM) and the lattice Boltzmann method (LBM), called CFVLBM, is developed to simulate coupled multi-scale multi-physicochemical processes. In the CFVLBM, computational domain of multi-scale problems is divided into two sub-domains, i.e., an open, free fluid region and a region filled with porous materials. The FVM and LBM are used for these two regions, respectively, with information exchanged at the interface between the two sub-domains. A general reconstruction operator (RO) is proposed to derive the distribution functions in the LBM from the corresponding macro scalar, the governing equation of whichmore » obeys the convection–diffusion equation. The CFVLBM and the RO are validated in several typical physicochemical problems and then are applied to simulate complex multi-scale coupled fluid flow, heat transfer, mass transport, and chemical reaction in a wall-coated micro reactor. The maximum ratio of the grid size between the FVM and LBM regions is explored and discussed. -- Highlights: •A coupled simulation strategy for simulating multi-scale phenomena is developed. •Finite volume method and lattice Boltzmann method are coupled. •A reconstruction operator is derived to transfer information at the sub-domains interface. •Coupled multi-scale multiple physicochemical processes in micro reactor are simulated. •Techniques to save computational resources and improve the efficiency are discussed.« less

Lattice Boltzmann methods for global linear instability analysis

NASA Astrophysics Data System (ADS)

Pérez, José Miguel; Aguilar, Alfonso; Theofilis, Vassilis

2017-12-01

Modal global linear instability analysis is performed using, for the first time ever, the lattice Boltzmann method (LBM) to analyze incompressible flows with two and three inhomogeneous spatial directions. Four linearization models have been implemented in order to recover the linearized Navier-Stokes equations in the incompressible limit. Two of those models employ the single relaxation time and have been proposed previously in the literature as linearization of the collision operator of the lattice Boltzmann equation. Two additional models are derived herein for the first time by linearizing the local equilibrium probability distribution function. Instability analysis results are obtained in three benchmark problems, two in closed geometries and one in open flow, namely the square and cubic lid-driven cavity flow and flow in the wake of the circular cylinder. Comparisons with results delivered by classic spectral element methods verify the accuracy of the proposed new methodologies and point potential limitations particular to the LBM approach. The known issue of appearance of numerical instabilities when the SRT model is used in direct numerical simulations employing the LBM is shown to be reflected in a spurious global eigenmode when the SRT model is used in the instability analysis. Although this mode is absent in the multiple relaxation times model, other spurious instabilities can also arise and are documented herein. Areas of potential improvements in order to make the proposed methodology competitive with established approaches for global instability analysis are discussed.

Kinetic and fluid descriptions of charged particle swarms in gases and nonpolar fluids: Theory and applications

NASA Astrophysics Data System (ADS)

Dujko, Sasa

2016-09-01

In this work we review the progress achieved over the last few decades in the fundamental kinetic theory of charged particle swarms with the focus on numerical techniques for the solution of Boltzmann's equation for electrons, as well as on the development of fluid models. We present a time-dependent multi term solution of Boltzmann's equation valid for electrons and positrons in varying configurations of electric and magnetic fields. The capacity of a theory and associated computer code will be illustrated by considering the heating mechanisms for electrons in radio-frequency electric and magnetic fields in a collision-dominated regime under conditions when electron transport is greatly affected by non-conservative collisions. The kinetic theory for solving the Boltzmann equation will be followed by a fluid equation description of charged particle swarms in both the hydrodynamic and non-hydrodynamic regimes, highlighting (i) the utility of momentum transfer theory for evaluating collisional terms in the balance equations and (ii) closure assumptions and approximations. The applications of this theory are split into three sections. First, we will present our 1.5D model of Resistive Plate Chambers (RPCs) which are used for timing and triggering purposes in many high energy physics experiments. The model is employed to study the avalanche to streamer transition in RPCs under the influence of space charge effects and photoionization. Second, we will discuss our high-order fluid model for streamer discharges. Particular emphases will be placed on the correct implementation of transport data in streamer models as well as on the evaluation of the mean-energy-dependent collision rates for electrons required as an input in the high-order fluid model. In the last segment of this work, we will present our model to study the avalanche to streamer transition in non-polar fluids. Using a Monte Carlo simulation technique we have calculated transport coefficients for electrons in liquid argon and liquid xenon. We employ the two model processes in which only momentum and only energy are exchanged to account for structure dependent coherent elastic scattering at low energies. The specific treatment of inelastic collisions in our model will be also discussed using physical arguments.

Theory of the lattice Boltzmann Method: Dispersion, Dissipation, Isotropy, Galilean Invariance, and Stability

NASA Technical Reports Server (NTRS)

Lallemand, Pierre; Luo, Li-Shi

2000-01-01

The generalized hydrodynamics (the wave vector dependence of the transport coefficients) of a generalized lattice Boltzmann equation (LBE) is studied in detail. The generalized lattice Boltzmann equation is constructed in moment space rather than in discrete velocity space. The generalized hydrodynamics of the model is obtained by solving the dispersion equation of the linearized LBE either analytically by using perturbation technique or numerically. The proposed LBE model has a maximum number of adjustable parameters for the given set of discrete velocities. Generalized hydrodynamics characterizes dispersion, dissipation (hyper-viscosities), anisotropy, and lack of Galilean invariance of the model, and can be applied to select the values of the adjustable parameters which optimize the properties of the model. The proposed generalized hydrodynamic analysis also provides some insights into stability and proper initial conditions for LBE simulations. The stability properties of some 2D LBE models are analyzed and compared with each other in the parameter space of the mean streaming velocity and the viscous relaxation time. The procedure described in this work can be applied to analyze other LBE models. As examples, LBE models with various interpolation schemes are analyzed. Numerical results on shear flow with an initially discontinuous velocity profile (shock) with or without a constant streaming velocity are shown to demonstrate the dispersion effects in the LBE model; the results compare favorably with our theoretical analysis. We also show that whereas linear analysis of the LBE evolution operator is equivalent to Chapman-Enskog analysis in the long wave-length limit (wave vector k = 0), it can also provide results for large values of k. Such results are important for the stability and other hydrodynamic properties of the LBE method and cannot be obtained through Chapman-Enskog analysis.

Role of Various Entropies in the Black Hole Information Loss Problem

NASA Astrophysics Data System (ADS)

Nieuwenhuizen, Th. M.; Volovich, I. V.

2007-09-01

We discuss the current status of the black hole information loss paradox and propose a plan for its solution based on analogies with solid state physics and the irreversibility problem. In a recent paper Hawking has argued that there is no information loss in black holes in asymptotically AdS spacetimes. We remind that there are several types of information (entropy) in statistical physics - fine grained (microscopic) and coarse grained (macroscopic) ones which behave differently under unitary evolution. We suggest that the coarse grained information of the rest of the Universe is lost while fine grained information is preserved. A possibility to develop in quantum gravity an analogue of the Bogoliubov derivation of the irreversible Boltzmann and Navier - Stokes equations from the reversible mechanical equations is discussed.

Mathematical modeling of influence of ion size effects in an electrolyte in a nanoslit with overlapped EDL

NASA Astrophysics Data System (ADS)

Rajni, Kumar, Prashant

2017-10-01

Many nanofluidic systems are being used in a wide range of applications due to advances in nanotechnology. Due to nanoscale size of the system, the physics involved in the electric double layer and consequently the different phenomena related to it are different than those at microscale. The Poisson-Boltzmann equation governing the electric double layer in the system has many shortcomings such as point sized ions. The inclusion of finite size of ions give rise to various electrokinetic phenomena. Electrocapillarity is one such phenomena where the size effect plays an important role. Theeffect of asymmetric finite ion sizes in nano-confinement in the view of osmotic pressure and electrocapillarity is analyzed. As the confinement width of the system becomes comparable with the Debye length, the overlapped electric double layer (EDL) is influenced and significantly deformed by the steric effects. The osmotic pressure from the modified Poisson-Boltzmann equation in nanoslit is obtained. Due to nonlinear nature of the modified PB equation, the solution is obtained through numerical method. Afterwards, the electrocapillarity due to the steric effect is analyzed under constant surface potential condition at the walls of the nanoslit along with the flat interface assumption.

Corner-transport-upwind lattice Boltzmann model for bubble cavitation

NASA Astrophysics Data System (ADS)

Sofonea, V.; Biciuşcǎ, T.; Busuioc, S.; Ambruş, Victor E.; Gonnella, G.; Lamura, A.

2018-02-01

Aiming to study the bubble cavitation problem in quiescent and sheared liquids, a third-order isothermal lattice Boltzmann model that describes a two-dimensional (2D) fluid obeying the van der Waals equation of state, is introduced. The evolution equations for the distribution functions in this off-lattice model with 16 velocities are solved using the corner-transport-upwind (CTU) numerical scheme on large square lattices (up to 6144 ×6144 nodes). The numerical viscosity and the regularization of the model are discussed for first- and second-order CTU schemes finding that the latter choice allows to obtain a very accurate phase diagram of a nonideal fluid. In a quiescent liquid, the present model allows us to recover the solution of the 2D Rayleigh-Plesset equation for a growing vapor bubble. In a sheared liquid, we investigated the evolution of the total bubble area, the bubble deformation, and the bubble tilt angle, for various values of the shear rate. A linear relation between the dimensionless deformation coefficient D and the capillary number Ca is found at small Ca but with a different factor than in equilibrium liquids. A nonlinear regime is observed for Ca≳0.2 .

Nonequilibrium scheme for computing the flux of the convection-diffusion equation in the framework of the lattice Boltzmann method.

PubMed

Chai, Zhenhua; Zhao, T S

2014-07-01

In this paper, we propose a local nonequilibrium scheme for computing the flux of the convection-diffusion equation with a source term in the framework of the multiple-relaxation-time (MRT) lattice Boltzmann method (LBM). Both the Chapman-Enskog analysis and the numerical results show that, at the diffusive scaling, the present nonequilibrium scheme has a second-order convergence rate in space. A comparison between the nonequilibrium scheme and the conventional second-order central-difference scheme indicates that, although both schemes have a second-order convergence rate in space, the present nonequilibrium scheme is more accurate than the central-difference scheme. In addition, the flux computation rendered by the present scheme also preserves the parallel computation feature of the LBM, making the scheme more efficient than conventional finite-difference schemes in the study of large-scale problems. Finally, a comparison between the single-relaxation-time model and the MRT model is also conducted, and the results show that the MRT model is more accurate than the single-relaxation-time model, both in solving the convection-diffusion equation and in computing the flux.

Transport Equations Resolution By N-BEE Anti-Dissipative Scheme In 2D Model Of Low Pressure Glow Discharge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kraloua, B.; Hennad, A.

The aim of this paper is to determine electric and physical properties by 2D modelling of glow discharge low pressure in continuous regime maintained by term constant source. This electric discharge is confined in reactor plan-parallel geometry. This reactor is filled by Argon monatomic gas. Our continuum model the order two is composed the first three moments the Boltzmann's equations coupled with Poisson's equation by self consistent method. These transport equations are discretized by the finite volumes method. The equations system is resolved by a new technique, it is about the N-BEE explicit scheme using the time splitting method.

Dynamics and Control of Constrained Multibody Systems modeled with Maggi's equation: Application to Differential Mobile Robots Part I

NASA Astrophysics Data System (ADS)

Amengonu, Yawo H.; Kakad, Yogendra P.

2014-07-01

Quasivelocity techniques such as Maggi's and Boltzmann-Hamel's equations eliminate Lagrange multipliers from the beginning as opposed to the Euler-Lagrange method where one has to solve for the n configuration variables and the multipliers as functions of time when there are m nonholonomic constraints. Maggi's equation produces n second-order differential equations of which (n-m) are derived using (n-m) independent quasivelocities and the time derivative of the m kinematic constraints which add the remaining m second order differential equations. This technique is applied to derive the dynamics of a differential mobile robot and a controller which takes into account these dynamics is developed.

Thermophoresis of a spherical particle: Modeling through moment-based, macroscopic transport equations

NASA Astrophysics Data System (ADS)

Padrino, Juan C.; Sprittles, James; Lockerby, Duncan

2017-11-01

Thermophoresis refers to the forces on and motions of objects caused by temperature gradients when these objects are exposed to rarefied gases. This phenomenon can occur when the ratio of the gas mean free path to the characteristic physical length scale (Knudsen number) is not negligible. In this work, we obtain the thermophoretic force on a rigid, heat-conducting spherical particle immersed in a rarefied gas resulting from a uniform temperature gradient imposed far from the sphere. To this end, we model the gas dynamics using the steady, linearized version of the so-called regularized 13-moment equations (R13). This set of equations, derived from the Boltzmann equation using the moment method, provides closures to the mass, momentum, and energy conservation laws in the form of constitutive, transport equations for the stress and heat flux that extends the Navier-Stokes-Fourier model to include rarefaction effects. Integration of the pressure and stress on the surface of the sphere leads to the net force as a function of the Knudsen number, dimensionless temperature gradient, and particle-to-gas thermal conductivity ratio. Results from this expression are compared with predictions from other moment-based models as well as from kinetic models. Supported in the UK by the Engineering and Physical Sciences Research Council (EP/N016602/1).

Lattice Boltzmann formulation for conjugate heat transfer in heterogeneous media.

PubMed

Karani, Hamid; Huber, Christian

2015-02-01

In this paper, we propose an approach for studying conjugate heat transfer using the lattice Boltzmann method (LBM). The approach is based on reformulating the lattice Boltzmann equation for solving the conservative form of the energy equation. This leads to the appearance of a source term, which introduces the jump conditions at the interface between two phases or components with different thermal properties. The proposed source term formulation conserves conductive and advective heat flux simultaneously, which makes it suitable for modeling conjugate heat transfer in general multiphase or multicomponent systems. The simple implementation of the source term approach avoids any correction of distribution functions neighboring the interface and provides an algorithm that is independent from the topology of the interface. Moreover, our approach is independent of the choice of lattice discretization and can be easily applied to different advection-diffusion LBM solvers. The model is tested against several benchmark problems including steady-state convection-diffusion within two fluid layers with parallel and normal interfaces with respect to the flow direction, unsteady conduction in a three-layer stratified domain, and steady conduction in a two-layer annulus. The LBM results are in excellent agreement with analytical solution. Error analysis shows that our model is first-order accurate in space, but an extension to a second-order scheme is straightforward. We apply our LBM model to heat transfer in a two-component heterogeneous medium with a random microstructure. This example highlights that the method we propose is independent of the topology of interfaces between the different phases and, as such, is ideally suited for complex natural heterogeneous media. We further validate the present LBM formulation with a study of natural convection in a porous enclosure. The results confirm the reliability of the model in simulating complex coupled fluid and thermal dynamics in complex geometries.

Foundations of modelling of nonequilibrium low-temperature plasmas

NASA Astrophysics Data System (ADS)

Alves, L. L.; Bogaerts, A.; Guerra, V.; Turner, M. M.

2018-02-01

This work explains the need for plasma models, introduces arguments for choosing the type of model that better fits the purpose of each study, and presents the basics of the most common nonequilibrium low-temperature plasma models and the information available from each one, along with an extensive list of references for complementary in-depth reading. The paper presents the following models, organised according to the level of multi-dimensional description of the plasma: kinetic models, based on either a statistical particle-in-cell/Monte-Carlo approach or the solution to the Boltzmann equation (in the latter case, special focus is given to the description of the electron kinetics); multi-fluid models, based on the solution to the hydrodynamic equations; global (spatially-average) models, based on the solution to the particle and energy rate-balance equations for the main plasma species, usually including a very complete reaction chemistry; mesoscopic models for plasma-surface interaction, adopting either a deterministic approach or a stochastic dynamical Monte-Carlo approach. For each plasma model, the paper puts forward the physics context, introduces the fundamental equations, presents advantages and limitations, also from a numerical perspective, and illustrates its application with some examples. Whenever pertinent, the interconnection between models is also discussed, in view of multi-scale hybrid approaches.

Electric Conductivity in a Beam, Plasma System.

DTIC Science & Technology

1977-09-15

Green ’s function solution to the Boltzmann equation and arrived at a stationary state. However Balescu has accounted for the potential energy of...R. Balescu , Statistical Mechanics of Charged Particles , (In terscience Publishers , New York , 1963) 21. P.M. Morse and H. Feshbach, Methods of

Rectification of thermal fluctuations in ideal gases.

PubMed

Meurs, P; Van den Broeck, C; Garcia, A

2004-11-01

We calculate the systematic average speed of the adiabatic piston and a thermal Brownian motor, introduced by C. Van den Broeck, R, Kawai and P. Meurs [Phys. Rev. Lett. 93, 090601 (2004)], by an expansion of the Boltzmann equation and compare with the exact numerical solution.

Effective Simulation Strategy of Multiscale Flows using a Lattice Boltzmann model with a Stretched Lattice

NASA Astrophysics Data System (ADS)

Yahia, Eman; Premnath, Kannan

2017-11-01

Resolving multiscale flow physics (e.g. for boundary layer or mixing layer flows) effectively generally requires the use of different grid resolutions in different coordinate directions. Here, we present a new formulation of a multiple relaxation time (MRT)-lattice Boltzmann (LB) model for anisotropic meshes. It is based on a simpler and more stable non-orthogonal moment basis while the use of MRT introduces additional flexibility, and the model maintains a stream-collide procedure; its second order moment equilibria are augmented with additional velocity gradient terms dependent on grid aspect ratio that fully restores the required isotropy of the transport coefficients of the normal and shear stresses. Furthermore, by introducing additional cubic velocity corrections, it maintains Galilean invariance. The consistency of this stretched lattice based LB scheme with the Navier-Stokes equations is shown via a Chapman-Enskog expansion. Numerical study for a variety of benchmark flow problems demonstrate its ability for accurate and effective simulations at relatively high Reynolds numbers. The MRT-LB scheme is also shown to be more stable compared to prior LB models for rectangular grids, even for grid aspect ratios as small as 0.1 and for Reynolds numbers of 10000.

Quantitative Pointwise Estimate of the Solution of the Linearized Boltzmann Equation

NASA Astrophysics Data System (ADS)

Lin, Yu-Chu; Wang, Haitao; Wu, Kung-Chien

2018-04-01

We study the quantitative pointwise behavior of the solutions of the linearized Boltzmann equation for hard potentials, Maxwellian molecules and soft potentials, with Grad's angular cutoff assumption. More precisely, for solutions inside the finite Mach number region (time like region), we obtain the pointwise fluid structure for hard potentials and Maxwellian molecules, and optimal time decay in the fluid part and sub-exponential time decay in the non-fluid part for soft potentials. For solutions outside the finite Mach number region (space like region), we obtain sub-exponential decay in the space variable. The singular wave estimate, regularization estimate and refined weighted energy estimate play important roles in this paper. Our results extend the classical results of Liu and Yu (Commun Pure Appl Math 57:1543-1608, 2004), (Bull Inst Math Acad Sin 1:1-78, 2006), (Bull Inst Math Acad Sin 6:151-243, 2011) and Lee et al. (Commun Math Phys 269:17-37, 2007) to hard and soft potentials by imposing suitable exponential velocity weight on the initial condition.

Kinetic theory of transport for inhomogeneous electron fluids

NASA Astrophysics Data System (ADS)

Lucas, Andrew; Hartnoll, Sean A.

2018-01-01

The interplay between electronic interactions and disorder is neglected in the conventional Boltzmann theory of transport, yet can play an essential role in determining the resistivity of unconventional metals. When quasiparticles are long lived, one can account for these intertwined effects by solving spatially inhomogeneous Boltzmann equations. Assuming smooth disorder and neglecting umklapp scattering, we solve these inhomogeneous kinetic equations and compute the electrical resistivity across the ballistic-to-hydrodynamic transition. An important consequence of electron-electron interactions is the modification of the momentum-relaxation time; this effect is ignored in the homogeneous theory. We characterize precisely when interactions enhance the momentum scattering rate, and when they decrease it. Our approach unifies existing semiclassical theories of transport, and explains how the resistivity can be proportional to the rate of momentum-conserving collisions without Baber scattering. We compare this result with existing transport mysteries, including the disorder-independent T2 resistivity of many Fermi liquids, and the linear-in-T "Planckian-limited" resistivity of many strange metals.

Collisionless Boltzmann equation approach for the study of stellar discs within barred galaxies

NASA Astrophysics Data System (ADS)

Bienaymé, Olivier

2018-04-01

We have studied the kinematics of stellar disc populations within the solar neighbourhood in order to find the imprints of the Galactic bar. We carried out the analysis by developing a numerical resolution of the 2D2V (two-dimensional in the physical space, 2D, and two-dimensional in the velocity motion, 2V) collisionless Boltzmann equation and modelling the stellar motions within the plane of the Galaxy within the solar neighbourhood. We recover similar results to those obtained by other authors using N-body simulations, but we are also able to numerically identify faint structures thanks to the cancelling of the Poisson noise. We find that the ratio of the bar pattern speed to the local circular frequency is in the range ΩB/Ω = 1.77 to 1.91. If the Galactic bar angle orientation is within the range from 24 to 45 degrees, the bar pattern speed is between 46 and 49 km s-1 kpc-1.

Quantitative Pointwise Estimate of the Solution of the Linearized Boltzmann Equation

NASA Astrophysics Data System (ADS)

Lin, Yu-Chu; Wang, Haitao; Wu, Kung-Chien

2018-06-01

We study the quantitative pointwise behavior of the solutions of the linearized Boltzmann equation for hard potentials, Maxwellian molecules and soft potentials, with Grad's angular cutoff assumption. More precisely, for solutions inside the finite Mach number region (time like region), we obtain the pointwise fluid structure for hard potentials and Maxwellian molecules, and optimal time decay in the fluid part and sub-exponential time decay in the non-fluid part for soft potentials. For solutions outside the finite Mach number region (space like region), we obtain sub-exponential decay in the space variable. The singular wave estimate, regularization estimate and refined weighted energy estimate play important roles in this paper. Our results extend the classical results of Liu and Yu (Commun Pure Appl Math 57:1543-1608, 2004), (Bull Inst Math Acad Sin 1:1-78, 2006), (Bull Inst Math Acad Sin 6:151-243, 2011) and Lee et al. (Commun Math Phys 269:17-37, 2007) to hard and soft potentials by imposing suitable exponential velocity weight on the initial condition.

An Improved Green's Function for Ion Beam Transport

NASA Technical Reports Server (NTRS)

Tweed, J.; Wilson, J. W.; Tripathi, R. K.

2003-01-01

Ion beam transport theory allows testing of material transmission properties in the laboratory environment generated by particle accelerators. This is a necessary step in materials development and evaluation for space use. The approximations used in solving the Boltzmann transport equation for the space setting are often not sufficient for laboratory work and those issues are the main emphasis of the present work. In consequence, an analytic solution of the linear Boltzmann equation is pursued in the form of a Green's function allowing flexibility in application to a broad range of boundary value problems. It has been established that simple solutions can be found for the high charge and energy (HZE) by ignoring nuclear energy downshifts and dispersion. Such solutions were found to be supported by experimental evidence with HZE ion beams when multiple scattering was added. Lacking from the prior solutions were range and energy straggling and energy downshift with dispersion associated with nuclear events. Recently, we have found global solutions including these effects providing a broader class of HZE ion solutions.

Derivation of the Boltzmann Equation for Financial Brownian Motion: Direct Observation of the Collective Motion of High-Frequency Traders.

PubMed

Kanazawa, Kiyoshi; Sueshige, Takumi; Takayasu, Hideki; Takayasu, Misako

2018-03-30

A microscopic model is established for financial Brownian motion from the direct observation of the dynamics of high-frequency traders (HFTs) in a foreign exchange market. Furthermore, a theoretical framework parallel to molecular kinetic theory is developed for the systematic description of the financial market from microscopic dynamics of HFTs. We report first on a microscopic empirical law of traders' trend-following behavior by tracking the trajectories of all individuals, which quantifies the collective motion of HFTs but has not been captured in conventional order-book models. We next introduce the corresponding microscopic model of HFTs and present its theoretical solution paralleling molecular kinetic theory: Boltzmann-like and Langevin-like equations are derived from the microscopic dynamics via the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy. Our model is the first microscopic model that has been directly validated through data analysis of the microscopic dynamics, exhibiting quantitative agreements with mesoscopic and macroscopic empirical results.

Derivation of the Boltzmann Equation for Financial Brownian Motion: Direct Observation of the Collective Motion of High-Frequency Traders

NASA Astrophysics Data System (ADS)

Kanazawa, Kiyoshi; Sueshige, Takumi; Takayasu, Hideki; Takayasu, Misako

2018-03-01

A microscopic model is established for financial Brownian motion from the direct observation of the dynamics of high-frequency traders (HFTs) in a foreign exchange market. Furthermore, a theoretical framework parallel to molecular kinetic theory is developed for the systematic description of the financial market from microscopic dynamics of HFTs. We report first on a microscopic empirical law of traders' trend-following behavior by tracking the trajectories of all individuals, which quantifies the collective motion of HFTs but has not been captured in conventional order-book models. We next introduce the corresponding microscopic model of HFTs and present its theoretical solution paralleling molecular kinetic theory: Boltzmann-like and Langevin-like equations are derived from the microscopic dynamics via the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy. Our model is the first microscopic model that has been directly validated through data analysis of the microscopic dynamics, exhibiting quantitative agreements with mesoscopic and macroscopic empirical results.

CORE-COLLAPSE SUPERNOVA EQUATIONS OF STATE BASED ON NEUTRON STAR OBSERVATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steiner, A. W.; Hempel, M.; Fischer, T.

2013-09-01

Many of the currently available equations of state for core-collapse supernova simulations give large neutron star radii and do not provide large enough neutron star masses, both of which are inconsistent with some recent neutron star observations. In addition, one of the critical uncertainties in the nucleon-nucleon interaction, the nuclear symmetry energy, is not fully explored by the currently available equations of state. In this article, we construct two new equations of state which match recent neutron star observations and provide more flexibility in studying the dependence on nuclear matter properties. The equations of state are also provided in tabularmore » form, covering a wide range in density, temperature, and asymmetry, suitable for astrophysical simulations. These new equations of state are implemented into our spherically symmetric core-collapse supernova model, which is based on general relativistic radiation hydrodynamics with three-flavor Boltzmann neutrino transport. The results are compared with commonly used equations of state in supernova simulations of 11.2 and 40 M{sub Sun} progenitors. We consider only equations of state which are fitted to nuclear binding energies and other experimental and observational constraints. We find that central densities at bounce are weakly correlated with L and that there is a moderate influence of the symmetry energy on the evolution of the electron fraction. The new models also obey the previously observed correlation between the time to black hole formation and the maximum mass of an s = 4 neutron star.« less

Automated combinatorial method for fast and robust prediction of lattice thermal conductivity

NASA Astrophysics Data System (ADS)

Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Toher, Cormac; Fornari, Marco; Buongiorno Nardelli, Marco; Curtarolo, Stefano

The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, κl, without computing the anharmonic force constants or performing time-consuming ab-initio molecular dynamics, is one of the obstacles preventing the accelerated discovery of new high or low thermal conductivity materials. The Slack equation is the best alternative to other more expensive methodologies but is highly dependent on two variables: the acoustic Debye temperature, θa, and the Grüneisen parameter, γ. Furthermore, different definitions can be used for these two quantities depending on the model or approximation. Here, we present a combinatorial approach based on the quasi-harmonic approximation to elucidate which definitions of both variables produce the best predictions of κl. A set of 42 compounds was used to test accuracy and robustness of all possible combinations. This approach is ideal for obtaining more accurate values than fast screening models based on the Debye model, while being significantly less expensive than methodologies that solve the Boltzmann transport equation.

Variational multiscale models for charge transport.

PubMed

Wei, Guo-Wei; Zheng, Qiong; Chen, Zhan; Xia, Kelin

2012-01-01

This work presents a few variational multiscale models for charge transport in complex physical, chemical and biological systems and engineering devices, such as fuel cells, solar cells, battery cells, nanofluidics, transistors and ion channels. An essential ingredient of the present models, introduced in an earlier paper (Bulletin of Mathematical Biology, 72, 1562-1622, 2010), is the use of differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain from the microscopic domain, meanwhile, dynamically couple discrete and continuum descriptions. Our main strategy is to construct the total energy functional of a charge transport system to encompass the polar and nonpolar free energies of solvation, and chemical potential related energy. By using the Euler-Lagrange variation, coupled Laplace-Beltrami and Poisson-Nernst-Planck (LB-PNP) equations are derived. The solution of the LB-PNP equations leads to the minimization of the total free energy, and explicit profiles of electrostatic potential and densities of charge species. To further reduce the computational complexity, the Boltzmann distribution obtained from the Poisson-Boltzmann (PB) equation is utilized to represent the densities of certain charge species so as to avoid the computationally expensive solution of some Nernst-Planck (NP) equations. Consequently, the coupled Laplace-Beltrami and Poisson-Boltzmann-Nernst-Planck (LB-PBNP) equations are proposed for charge transport in heterogeneous systems. A major emphasis of the present formulation is the consistency between equilibrium LB-PB theory and non-equilibrium LB-PNP theory at equilibrium. Another major emphasis is the capability of the reduced LB-PBNP model to fully recover the prediction of the LB-PNP model at non-equilibrium settings. To account for the fluid impact on the charge transport, we derive coupled Laplace-Beltrami, Poisson-Nernst-Planck and Navier-Stokes equations from the variational principle for chemo-electro-fluid systems. A number of computational algorithms is developed to implement the proposed new variational multiscale models in an efficient manner. A set of ten protein molecules and a realistic ion channel, Gramicidin A, are employed to confirm the consistency and verify the capability. Extensive numerical experiment is designed to validate the proposed variational multiscale models. A good quantitative agreement between our model prediction and the experimental measurement of current-voltage curves is observed for the Gramicidin A channel transport. This paper also provides a brief review of the field.

Variational multiscale models for charge transport

PubMed Central

Wei, Guo-Wei; Zheng, Qiong; Chen, Zhan; Xia, Kelin

2012-01-01

This work presents a few variational multiscale models for charge transport in complex physical, chemical and biological systems and engineering devices, such as fuel cells, solar cells, battery cells, nanofluidics, transistors and ion channels. An essential ingredient of the present models, introduced in an earlier paper (Bulletin of Mathematical Biology, 72, 1562-1622, 2010), is the use of differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain from the microscopic domain, meanwhile, dynamically couple discrete and continuum descriptions. Our main strategy is to construct the total energy functional of a charge transport system to encompass the polar and nonpolar free energies of solvation, and chemical potential related energy. By using the Euler-Lagrange variation, coupled Laplace-Beltrami and Poisson-Nernst-Planck (LB-PNP) equations are derived. The solution of the LB-PNP equations leads to the minimization of the total free energy, and explicit profiles of electrostatic potential and densities of charge species. To further reduce the computational complexity, the Boltzmann distribution obtained from the Poisson-Boltzmann (PB) equation is utilized to represent the densities of certain charge species so as to avoid the computationally expensive solution of some Nernst-Planck (NP) equations. Consequently, the coupled Laplace-Beltrami and Poisson-Boltzmann-Nernst-Planck (LB-PBNP) equations are proposed for charge transport in heterogeneous systems. A major emphasis of the present formulation is the consistency between equilibrium LB-PB theory and non-equilibrium LB-PNP theory at equilibrium. Another major emphasis is the capability of the reduced LB-PBNP model to fully recover the prediction of the LB-PNP model at non-equilibrium settings. To account for the fluid impact on the charge transport, we derive coupled Laplace-Beltrami, Poisson-Nernst-Planck and Navier-Stokes equations from the variational principle for chemo-electro-fluid systems. A number of computational algorithms is developed to implement the proposed new variational multiscale models in an efficient manner. A set of ten protein molecules and a realistic ion channel, Gramicidin A, are employed to confirm the consistency and verify the capability. Extensive numerical experiment is designed to validate the proposed variational multiscale models. A good quantitative agreement between our model prediction and the experimental measurement of current-voltage curves is observed for the Gramicidin A channel transport. This paper also provides a brief review of the field. PMID:23172978

Self-Consistent Approach to Global Charge Neutrality in Electrokinetics: A Surface Potential Trap Model

NASA Astrophysics Data System (ADS)

Wan, Li; Xu, Shixin; Liao, Maijia; Liu, Chun; Sheng, Ping

2014-01-01

In this work, we treat the Poisson-Nernst-Planck (PNP) equations as the basis for a consistent framework of the electrokinetic effects. The static limit of the PNP equations is shown to be the charge-conserving Poisson-Boltzmann (CCPB) equation, with guaranteed charge neutrality within the computational domain. We propose a surface potential trap model that attributes an energy cost to the interfacial charge dissociation. In conjunction with the CCPB, the surface potential trap can cause a surface-specific adsorbed charge layer σ. By defining a chemical potential μ that arises from the charge neutrality constraint, a reformulated CCPB can be reduced to the form of the Poisson-Boltzmann equation, whose prediction of the Debye screening layer profile is in excellent agreement with that of the Poisson-Boltzmann equation when the channel width is much larger than the Debye length. However, important differences emerge when the channel width is small, so the Debye screening layers from the opposite sides of the channel overlap with each other. In particular, the theory automatically yields a variation of σ that is generally known as the "charge regulation" behavior, attendant with predictions of force variation as a function of nanoscale separation between two charged surfaces that are in good agreement with the experiments, with no adjustable or additional parameters. We give a generalized definition of the ζ potential that reflects the strength of the electrokinetic effect; its variations with the concentration of surface-specific and surface-nonspecific salt ions are shown to be in good agreement with the experiments. To delineate the behavior of the electro-osmotic (EO) effect, the coupled PNP and Navier-Stokes equations are solved numerically under an applied electric field tangential to the fluid-solid interface. The EO effect is shown to exhibit an intrinsic time dependence that is noninertial in its origin. Under a step-function applied electric field, a pulse of fluid flow is followed by relaxation to a new ion distribution, owing to the diffusive counter current. We have numerically evaluated the Onsager coefficients associated with the EO effect, L21, and its reverse streaming potential effect, L12, and show that L12=L21 in accordance with the Onsager relation. We conclude by noting some of the challenges ahead.

Modeling of non-thermal plasma in flammable gas mixtures

NASA Astrophysics Data System (ADS)

Napartovich, A. P.; Kochetov, I. V.; Leonov, S. B.

2008-07-01

An idea of using plasma-assisted methods of fuel ignition is based on non-equilibrium generation of chemically active species that speed up the combustion process. It is believed that gain in energy consumed for combustion acceleration by plasmas is due to the non-equilibrium nature of discharge plasma, which allows radicals to be produced in an above-equilibrium amount. Evidently, the size of the effect is strongly dependent on the initial temperature, pressure, and composition of the mixture. Of particular interest is comparison between thermal ignition of a fuel-air mixture and non-thermal plasma initiation of the combustion. Mechanisms of thermal ignition in various fuel-air mixtures have been studied for years, and a number of different mechanisms are known providing an agreement with experiments at various conditions. The problem is -- how to conform thermal chemistry approach to essentially non-equilibrium plasma description. The electric discharge produces much above-equilibrium amounts of chemically active species: atoms, radicals and ions. The point is that despite excess concentrations of a number of species, total concentration of these species is far below concentrations of the initial gas mixture. Therefore, rate coefficients for reactions of these discharge produced species with other gas mixture components are well known quantities controlled by the translational temperature, which can be calculated from the energy balance equation taking into account numerous processes initiated by plasma. A numerical model was developed combining traditional approach of thermal combustion chemistry with advanced description of the plasma kinetics based on solution of electron Boltzmann equation. This approach allows us to describe self-consistently strongly non-equilibrium electric discharge in chemically unstable (ignited) gas. Equations of pseudo-one-dimensional gas dynamics were solved in parallel with a system of thermal chemistry equations, kinetic equations for charged particles (electrons, positive and negative ions), and with the electric circuit equation. The electric circuit comprises power supply, ballast resistor connected in series with the discharge and capacity. Rate coefficients for electron-assisted reactions were calculated from solving the two-term spherical harmonic expansion of the Boltzmann equation. Such an approach allows us to describe influence of thermal chemistry reactions (burning) on the discharge characteristics. Results of comparison between the discharge and thermal ignition effects for mixtures of hydrogen or ethylene with dry air will be reported. Effects of acceleration of ignition by discharge plasma will be analyzed. In particular, the role of singlet oxygen produced effectively in the discharge in ignition speeding up will be discussed.

An evaluation of Computational Fluid dynamics model for flood risk analysis

NASA Astrophysics Data System (ADS)

Di Francesco, Silvia; Biscarini, Chiara; Montesarchio, Valeria

2014-05-01

This work presents an analysis of the hydrological-hydraulic engineering requisites for Risk evaluation and efficient flood damage reduction plans. Most of the research efforts have been dedicated to the scientific and technical aspects of risk assessment, providing estimates of possible alternatives and of the risk associated. In the decision making process for mitigation plan, the contribute of scientist is crucial, due to the fact that Risk-Damage analysis is based on evaluation of flow field ,of Hydraulic Risk and on economical and societal considerations. The present paper will focus on the first part of process, the mathematical modelling of flood events which is the base for all further considerations. The evaluation of potential catastrophic damage consequent to a flood event and in particular to dam failure requires modelling of the flood with sufficient detail so to capture the spatial and temporal evolutions of the event, as well of the velocity field. Thus, the selection of an appropriate mathematical model to correctly simulate flood routing is an essential step. In this work we present the application of two 3D Computational fluid dynamics models to a synthetic and real case study in order to evaluate the correct evolution of flow field and the associated flood Risk . The first model is based on a opensource CFD platform called openFoam. Water flow is schematized with a classical continuum approach based on Navier-Stokes equation coupled with Volume of fluid (VOF) method to take in account the multiphase character of river bottom-water- air systems. The second model instead is based on the Lattice Boltzmann method, an innovative numerical fluid dynamics scheme based on Boltzmann's kinetic equation that represents the flow dynamics at the macroscopic level by incorporating a microscopic kinetic approach. Fluid is seen as composed by particles that can move and collide among them. Simulation results from both models are promising and congruent to experimental results available in literature, thought the LBM model requires less computational effort respect to the NS one.

Gas-induced friction and diffusion of rigid rotors

NASA Astrophysics Data System (ADS)

Martinetz, Lukas; Hornberger, Klaus; Stickler, Benjamin A.

2018-05-01

We derive the Boltzmann equation for the rotranslational dynamics of an arbitrary convex rigid body in a rarefied gas. It yields as a limiting case the Fokker-Planck equation accounting for friction, diffusion, and nonconservative drift forces and torques. We provide the rotranslational friction and diffusion tensors for specular and diffuse reflection off particles with spherical, cylindrical, and cuboidal shape, and show that the theory describes thermalization, photophoresis, and the inverse Magnus effect in the free molecular regime.

Particle Size Distributions in Atmospheric Clouds

NASA Technical Reports Server (NTRS)

Paoli, Roberto; Shariff, Karim

2003-01-01

In this note, we derive a transport equation for a spatially integrated distribution function of particles size that is suitable for sparse particle systems, such as in atmospheric clouds. This is done by integrating a Boltzmann equation for a (local) distribution function over an arbitrary but finite volume. A methodology for evolving the moments of the integrated distribution is presented. These moments can be either tracked for a finite number of discrete populations ('clusters') or treated as continuum variables.

Numerical solution of Boltzmann tranport equation for TEA CO 2 laser having nitrogen-lean gas mixtures to predict laser characteristics and gas lifetime

NASA Astrophysics Data System (ADS)

Kumar, Manoj; Khare, Jai; Nath, A. K.

2007-02-01

Selective laser isotope separation by TEA CO 2 laser often needs short tail-free pulses. Using laser mixtures having very little nitrogen almost tail free laser pulses can be generated. The laser pulse characteristics and its gas lifetime is an important issue for long-term laser operation. Boltzmann transport equation is therefore solved numerically for TEA CO 2 laser gas mixtures having very little nitrogen to predict electron energy distribution function (EEDF). The distribution function is used to calculate various excitation and dissociation rate of CO 2 to predict laser pulse characteristics and laser gas lifetime, respectively. Laser rate equations have been solved with the calculated excitation rates for numerically evaluated discharge current and voltage profiles to calculate laser pulse shape. The calculated laser pulse shape and duration are in good agreement with the measured laser characteristics. The gas lifetime is estimated by integrating the equation governing the dissociation of CO 2. An experimental study of gas lifetime was carried out using quadrapole mass analyzer for such mixtures to estimate the O 2 being produced due to dissociation of CO 2 in the pulse discharge. The theoretically calculated O 2 concentration in the laser gas mixture matches with experimentally observed value. In the present TEA CO 2 laser system, for stable discharge the O 2 concentration should be below 0.2%.

A Fast and Robust Poisson-Boltzmann Solver Based on Adaptive Cartesian Grids

PubMed Central

Boschitsch, Alexander H.; Fenley, Marcia O.

2011-01-01

An adaptive Cartesian grid (ACG) concept is presented for the fast and robust numerical solution of the 3D Poisson-Boltzmann Equation (PBE) governing the electrostatic interactions of large-scale biomolecules and highly charged multi-biomolecular assemblies such as ribosomes and viruses. The ACG offers numerous advantages over competing grid topologies such as regular 3D lattices and unstructured grids. For very large biological molecules and multi-biomolecule assemblies, the total number of grid-points is several orders of magnitude less than that required in a conventional lattice grid used in the current PBE solvers thus allowing the end user to obtain accurate and stable nonlinear PBE solutions on a desktop computer. Compared to tetrahedral-based unstructured grids, ACG offers a simpler hierarchical grid structure, which is naturally suited to multigrid, relieves indirect addressing requirements and uses fewer neighboring nodes in the finite difference stencils. Construction of the ACG and determination of the dielectric/ionic maps are straightforward, fast and require minimal user intervention. Charge singularities are eliminated by reformulating the problem to produce the reaction field potential in the molecular interior and the total electrostatic potential in the exterior ionic solvent region. This approach minimizes grid-dependency and alleviates the need for fine grid spacing near atomic charge sites. The technical portion of this paper contains three parts. First, the ACG and its construction for general biomolecular geometries are described. Next, a discrete approximation to the PBE upon this mesh is derived. Finally, the overall solution procedure and multigrid implementation are summarized. Results obtained with the ACG-based PBE solver are presented for: (i) a low dielectric spherical cavity, containing interior point charges, embedded in a high dielectric ionic solvent – analytical solutions are available for this case, thus allowing rigorous assessment of the solution accuracy; (ii) a pair of low dielectric charged spheres embedded in a ionic solvent to compute electrostatic interaction free energies as a function of the distance between sphere centers; (iii) surface potentials of proteins, nucleic acids and their larger-scale assemblies such as ribosomes; and (iv) electrostatic solvation free energies and their salt sensitivities – obtained with both linear and nonlinear Poisson-Boltzmann equation – for a large set of proteins. These latter results along with timings can serve as benchmarks for comparing the performance of different PBE solvers. PMID:21984876

Study of flow over object problems by a nodal discontinuous Galerkin-lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Wu, Jie; Shen, Meng; Liu, Chen

2018-04-01

The flow over object problems are studied by a nodal discontinuous Galerkin-lattice Boltzmann method (NDG-LBM) in this work. Different from the standard lattice Boltzmann method, the current method applies the nodal discontinuous Galerkin method into the streaming process in LBM to solve the resultant pure convection equation, in which the spatial discretization is completed on unstructured grids and the low-storage explicit Runge-Kutta scheme is used for time marching. The present method then overcomes the disadvantage of standard LBM for depending on the uniform meshes. Moreover, the collision process in the LBM is completed by using the multiple-relaxation-time scheme. After the validation of the NDG-LBM by simulating the lid-driven cavity flow, the simulations of flows over a fixed circular cylinder, a stationary airfoil and rotating-stationary cylinders are performed. Good agreement of present results with previous results is achieved, which indicates that the current NDG-LBM is accurate and effective for flow over object problems.

A new line-of-sight approach to the non-linear Cosmic Microwave Background

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fidler, Christian; Koyama, Kazuya; Pettinari, Guido W., E-mail: christian.fidler@port.ac.uk, E-mail: kazuya.koyama@port.ac.uk, E-mail: guido.pettinari@gmail.com

2015-04-01

We develop the transport operator formalism, a new line-of-sight integration framework to calculate the anisotropies of the Cosmic Microwave Background (CMB) at the linear and non-linear level. This formalism utilises a transformation operator that removes all inhomogeneous propagation effects acting on the photon distribution function, thus achieving a split between perturbative collisional effects at recombination and non-perturbative line-of-sight effects at later times. The former can be computed in the framework of standard cosmological perturbation theory with a second-order Boltzmann code such as SONG, while the latter can be treated within a separate perturbative scheme allowing the use of non-linear Newtonianmore » potentials. We thus provide a consistent framework to compute all physical effects contained in the Boltzmann equation and to combine the standard remapping approach with Boltzmann codes at any order in perturbation theory, without assuming that all sources are localised at recombination.« less

Lattice gas models for particle systems in an underdamped hopping regime

NASA Astrophysics Data System (ADS)

Gobron, Thierry

A model in which the state of the particle is described by a multicomponent vector, each possible kinetic state for the particle being associated with one of the components is presented. A master equation describes the evolution of the probability distribution in an independent particle model. From the master equation and with the help of the symmetry group that leaves the state transition operator invariant, physical quantities such as the diffusion constant are explicitly calculated for several lattices in one, two, and three dimensions. A Boltzmann equation is established and compared to the Rice and Roth proposal.

Modeling electrokinetic flows by consistent implicit incompressible smoothed particle hydrodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Wenxiao; Kim, Kyungjoo; Perego, Mauro

2017-04-01

We present an efficient implicit incompressible smoothed particle hydrodynamics (I2SPH) discretization of Navier-Stokes, Poisson-Boltzmann, and advection-diffusion equations subject to Dirichlet or Robin boundary conditions. It is applied to model various two and three dimensional electrokinetic flows in simple or complex geometries. The I2SPH's accuracy and convergence are examined via comparison with analytical solutions, grid-based numerical solutions, or empirical models. The new method provides a framework to explore broader applications of SPH in microfluidics and complex fluids with charged objects, such as colloids and biomolecules, in arbitrary complex geometries.

Computing Interactions Of Free-Space Radiation With Matter

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Cucinotta, F. A.; Shinn, J. L.; Townsend, L. W.; Badavi, F. F.; Tripathi, R. K.; Silberberg, R.; Tsao, C. H.; Badwar, G. D.

1995-01-01

High Charge and Energy Transport (HZETRN) computer program computationally efficient, user-friendly package of software adressing problem of transport of, and shielding against, radiation in free space. Designed as "black box" for design engineers not concerned with physics of underlying atomic and nuclear radiation processes in free-space environment, but rather primarily interested in obtaining fast and accurate dosimetric information for design and construction of modules and devices for use in free space. Computational efficiency achieved by unique algorithm based on deterministic approach to solution of Boltzmann equation rather than computationally intensive statistical Monte Carlo method. Written in FORTRAN.

Calculations of cosmic-ray helium transport in shielding materials

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.

1993-01-01

The transport of galactic cosmic-ray helium nuclei and their secondaries through bulk shielding is considered using the straight-ahead approximation to the Boltzmann equation. A data base for nuclear interaction cross sections and secondary particle energy spectra for high-energy light-ion breakup is presented. The importance of the light ions H-2, H-3, and He-3 for cosmic-ray risk estimation is discussed, and the estimates of the fractional contribution to the neutron flux from helium interactions compared with other particle interactions are presented using a 1977 solar minimum cosmic-ray spectrum.

Effect of surface bilayer charges on the magnetic field around ionic channels

NASA Astrophysics Data System (ADS)

Gomes Soares, Marília Amável; Cortez, Celia Martins; Oliveira Cruz, Frederico Alan de; Silva, Dilson

2017-01-01

In this work, we present a physic-mathematical model for representing the ion transport through membrane channels, in special Na+ and K+-channels, and discuss the influence of surface bilayer charges on the magnetic field behavior around the ionic current. The model was composed of a set of equations, including: a nonlinear differential Poisson-Boltzmann equation which usually allows to estimate the surface potentials and electric potential profile across membrane; equations for the ionic flux through channel and the ionic current density based on Armstrong's model for Na+ and K+ permeability and other Physics concepts; and a magnetic field expression derived from the classical Ampère equation. Results from computational simulations using the finite element method suggest that the ionic permeability is strongly dependent of surface bilayer charges, the current density through a K+-channel is very less sensible to temperature changes than the current density through a Na+- channel, active Na+-channels do not directly interfere with the K+-channels around, and vice-versa, since the magnetic perturbation generated by an active channel is of short-range.

The characteristics of RF modulated plasma boundary sheaths: An analysis of the standard sheath model

NASA Astrophysics Data System (ADS)

Naggary, Schabnam; Brinkmann, Ralf Peter

2015-09-01

The characteristics of radio frequency (RF) modulated plasma boundary sheaths are studied on the basis of the so-called ``standard sheath model.'' This model assumes that the applied radio frequency ωRF is larger than the plasma frequency of the ions but smaller than that of the electrons. It comprises a phase-averaged ion model - consisting of an equation of continuity (with ionization neglected) and an equation of motion (with collisional ion-neutral interaction taken into account) - a phase-resolved electron model - consisting of an equation of continuity and the assumption of Boltzmann equilibrium -, and Poisson's equation for the electrical field. Previous investigations have studied the standard sheath model under additional approximations, most notably the assumption of a step-like electron front. This contribution presents an investigation and parameter study of the standard sheath model which avoids any further assumptions. The resulting density profiles and overall charge-voltage characteristics are compared with those of the step-model based theories. The authors gratefully acknowledge Efe Kemaneci for helpful comments and fruitful discussions.

Molecular description of steady supersonic free jets

NASA Astrophysics Data System (ADS)

Montero, S.

2017-09-01

A detailed analysis of the non-local thermal equilibrium (n-LTE) problem in the paraxial zone of silence of supersonic free jets is reported. The study is based on a hybrid approach that combines Navier-Stokes equations with a kinetic equation derived from the generalized Boltzmann (Waldmann-Snider) equation. The resulting system is solved for those flow quantities not easily amenable to experimental measure (translational temperature, flow velocity, and entropy) in terms of the quantities that can be measured accurately (distance, number density, population of rotational states, and their gradients). The reported solutions are essentially exact and are formulated in terms of macroscopic quantities, as well as in terms of elementary collision processes. Emphasis is made on the influence of dissipative effects onto the flow (viscous and diabatic) and of the breakdown of thermal equilibrium onto the evolution of entropy and translational temperature. The influence of inelastic collisions onto these effects is analysed in depth. The reported equations are aimed at optimizing the experimental knowledge of the n-LTE problem and its quantitative interpretation in terms of state-to-state rates for inelastic collisions.

Solving Boltzmann and Fokker-Planck Equations Using Sparse Representation

DTIC Science & Technology

2011-05-31

material science. We have com- puted the electronic structure of 2D quantum dot system, and compared the efficiency with the benchmark software OCTOPUS . For...one self-consistent iteration step with 512 electrons, OCTOPUS costs 1091 sec, and selected inversion costs 9.76 sec. The algorithm exhibits

Thermal Equilibrium Between Radiation and Matter: A Lead to the Maxwell-Boltzmann and Planck Distributions

NASA Technical Reports Server (NTRS)

Lanyi, Gabor E.

2003-01-01

This viewgraph presentation reviews the 1901 work in Planck's constant and blackbody radiation law and the 1916 Einstein rederivation of the blackbody radiation law. It also reviews Wien's law. It also presents equations that demonstrate the thermal balance between radiation and matter.

Exponential 6 parameterization for the JCZ3-EOS

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGee, B.C.; Hobbs, M.L.; Baer, M.R.

1998-07-01

A database has been created for use with the Jacobs-Cowperthwaite-Zwisler-3 equation-of-state (JCZ3-EOS) to determine thermochemical equilibrium for detonation and expansion states of energetic materials. The JCZ3-EOS uses the exponential 6 intermolecular potential function to describe interactions between molecules. All product species are characterized by r*, the radius of the minimum pair potential energy, and {var_epsilon}/k, the well depth energy normalized by Boltzmann`s constant. These parameters constitute the JCZS (S for Sandia) EOS database describing 750 gases (including all the gases in the JANNAF tables), and have been obtained by using Lennard-Jones potential parameters, a corresponding states theory, pure liquid shockmore » Hugoniot data, and fit values using an empirical EOS. This database can be used with the CHEETAH 1.40 or CHEETAH 2.0 interface to the TIGER computer program that predicts the equilibrium state of gas- and condensed-phase product species. The large JCZS-EOS database permits intermolecular potential based equilibrium calculations of energetic materials with complex elemental composition.« less

Consistent simulation of droplet evaporation based on the phase-field multiphase lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Safari, Hesameddin; Rahimian, Mohammad Hassan; Krafczyk, Manfred

2014-09-01

In the present article, we extend and generalize our previous article [H. Safari, M. H. Rahimian, and M. Krafczyk, Phys. Rev. E 88, 013304 (2013), 10.1103/PhysRevE.88.013304] to include the gradient of the vapor concentration at the liquid-vapor interface as the driving force for vaporization allowing the evaporation from the phase interface to work for arbitrary temperatures. The lattice Boltzmann phase-field multiphase modeling approach with a suitable source term, accounting for the effect of the phase change on the velocity field, is used to solve the two-phase flow field. The modified convective Cahn-Hilliard equation is employed to reconstruct the dynamics of the interface topology. The coupling between the vapor concentration and temperature field at the interface is modeled by the well-known Clausius-Clapeyron correlation. Numerous validation tests including one-dimensional and two-dimensional cases are carried out to demonstrate the consistency of the presented model. Results show that the model is able to predict the flow features around and inside an evaporating droplet quantitatively in quiescent as well as convective environments.

Consistent simulation of droplet evaporation based on the phase-field multiphase lattice Boltzmann method.

PubMed

Safari, Hesameddin; Rahimian, Mohammad Hassan; Krafczyk, Manfred

2014-09-01

In the present article, we extend and generalize our previous article [H. Safari, M. H. Rahimian, and M. Krafczyk, Phys. Rev. E 88, 013304 (2013)] to include the gradient of the vapor concentration at the liquid-vapor interface as the driving force for vaporization allowing the evaporation from the phase interface to work for arbitrary temperatures. The lattice Boltzmann phase-field multiphase modeling approach with a suitable source term, accounting for the effect of the phase change on the velocity field, is used to solve the two-phase flow field. The modified convective Cahn-Hilliard equation is employed to reconstruct the dynamics of the interface topology. The coupling between the vapor concentration and temperature field at the interface is modeled by the well-known Clausius-Clapeyron correlation. Numerous validation tests including one-dimensional and two-dimensional cases are carried out to demonstrate the consistency of the presented model. Results show that the model is able to predict the flow features around and inside an evaporating droplet quantitatively in quiescent as well as convective environments.

Eliminating cubic terms in the pseudopotential lattice Boltzmann model for multiphase flow

NASA Astrophysics Data System (ADS)

Huang, Rongzong; Wu, Huiying; Adams, Nikolaus A.

2018-05-01

It is well recognized that there exist additional cubic terms of velocity in the lattice Boltzmann (LB) model based on the standard lattice. In this work, elimination of these cubic terms in the pseudopotential LB model for multiphase flow is investigated, where the force term and density gradient are considered. By retaining high-order (≥3 ) Hermite terms in the equilibrium distribution function and the discrete force term, as well as introducing correction terms in the LB equation, the additional cubic terms of velocity are entirely eliminated. With this technique, the computational simplicity of the pseudopotential LB model is well maintained. Numerical tests, including stationary and moving flat and circular interface problems, are carried out to show the effects of such cubic terms on the simulation of multiphase flow. It is found that the elimination of additional cubic terms is beneficial to reduce the numerical error, especially when the velocity is relatively large. Numerical results also suggest that these cubic terms mainly take effect in the interfacial region and that the density-gradient-related cubic terms are more important than the other cubic terms for multiphase flow.

AFMPB: An adaptive fast multipole Poisson-Boltzmann solver for calculating electrostatics in biomolecular systems

NASA Astrophysics Data System (ADS)

Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J. Andrew

2010-06-01

A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://lsec.cc.ac.cn/~lubz/afmpb.html and a mirror site at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage. Program summaryProgram title: AFMPB: Adaptive fast multipole Poisson-Boltzmann solver Catalogue identifier: AEGB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL 2.0 No. of lines in distributed program, including test data, etc.: 453 649 No. of bytes in distributed program, including test data, etc.: 8 764 754 Distribution format: tar.gz Programming language: Fortran Computer: Any Operating system: Any RAM: Depends on the size of the discretized biomolecular system Classification: 3 External routines: Pre- and post-processing tools are required for generating the boundary elements and for visualization. Users can use MSMS ( http://www.scripps.edu/~sanner/html/msms_home.html) for pre-processing, and VMD ( http://www.ks.uiuc.edu/Research/vmd/) for visualization. Sub-programs included: An iterative Krylov subspace solvers package from SPARSKIT by Yousef Saad ( http://www-users.cs.umn.edu/~saad/software/SPARSKIT/sparskit.html), and the fast multipole methods subroutines from FMMSuite ( http://www.fastmultipole.org/). Nature of problem: Numerical solution of the linearized Poisson-Boltzmann equation that describes electrostatic interactions of molecular systems in ionic solutions. Solution method: A novel node-patch scheme is used to discretize the well-conditioned boundary integral equation formulation of the linearized Poisson-Boltzmann equation. Various Krylov subspace solvers can be subsequently applied to solve the resulting linear system, with a bounded number of iterations independent of the number of discretized unknowns. The matrix-vector multiplication at each iteration is accelerated by the adaptive new versions of fast multipole methods. The AFMPB solver requires other stand-alone pre-processing tools for boundary mesh generation, post-processing tools for data analysis and visualization, and can be conveniently coupled with different time stepping methods for dynamics simulation. Restrictions: Only three or six significant digits options are provided in this version. Unusual features: Most of the codes are in Fortran77 style. Memory allocation functions from Fortran90 and above are used in a few subroutines. Additional comments: The current version of the codes is designed and written for single core/processor desktop machines. Check http://lsec.cc.ac.cn/~lubz/afmpb.html and http://mccammon.ucsd.edu/ for updates and changes. Running time: The running time varies with the number of discretized elements ( N) in the system and their distributions. In most cases, it scales linearly as a function of N.

Simulation of the effects of sub-breakdown electric fields on the chemical kinetics in nonpremixed counterflow methane/air flames

NASA Astrophysics Data System (ADS)

Belhi, Memdouh; Im, Hong; Computational Reacting Flows Laboratory, Clean Combustion Research Center Team

2017-11-01

The effects of an electric field on the combustion kinetics in nonpremixed counterflow methane/air flames were investigated via one-dimensional numerical simulations. A classical fluid model coupling Poison's equation with transport equations for combustion species and electric field-induced particles was used. A methane-air reaction mechanism accounting for the natural ionization in flames was combined with a set of reactions that describe the formation of active particles induced by the electric field. Kinetic parameters for electron-impact reactions and transport coefficients of electrons were modeled as functions of reduced electric field via solutions to the Boltzmann kinetic equation using the BOLSIG code. Mobility of ions was computed based on the (n,6,4) and coulomb interaction potentials, while the diffusion coefficient was approximated from the mobility using Einstein relation. Contributions of electron dissociation, excitation and ionization processes were characterized quantitatively. An analysis to identify the plasma regime where the electric field can alter the combustion kinetic was proposed.

Magnetoresistance of non-180° domain wall in the presence of electron-photon interaction

NASA Astrophysics Data System (ADS)

Majidi, Roya

2013-04-01

In the present paper, influence of photon on resistance of non-180° domain wall in metallic magnetic nanowires has been studied using the semiclassical approach. The analysis has been based on the Boltzmann transport equation, within the relaxation time approximation. The one-dimensional Néel-type domain wall between two ferromagnetic domains with relative magnetization angle less than 180° is considered. By increasing this angle, the contribution of the domain wall in the resistivity of the nanowire becomes considerable. It is also found that the fundamental contribution of the domain wall in resistivity can be controlled by propagating photon. These results are valuable in designing spintronic devices based on magnetic nanowires.

Mass-conserving advection-diffusion Lattice Boltzmann model for multi-species reacting flows

NASA Astrophysics Data System (ADS)

Hosseini, S. A.; Darabiha, N.; Thévenin, D.

2018-06-01

Given the complex geometries usually found in practical applications, the Lattice Boltzmann (LB) method is becoming increasingly attractive. In addition to the simple treatment of intricate geometrical configurations, LB solvers can be implemented on very large parallel clusters with excellent scalability. However, reacting flows and especially combustion lead to additional challenges and have seldom been studied by LB methods. Indeed, overall mass conservation is a pressing issue in modeling multi-component flows. The classical advection-diffusion LB model recovers the species transport equations with the generalized Fick approximation under the assumption of an incompressible flow. However, for flows involving multiple species with different diffusion coefficients and density fluctuations - as is the case with weakly compressible solvers like Lattice Boltzmann -, this approximation is known not to conserve overall mass. In classical CFD, as the Fick approximation does not satisfy the overall mass conservation constraint a diffusion correction velocity is usually introduced. In the present work, a local expression is first derived for this correction velocity in a LB framework. In a second step, the error due to the incompressibility assumption is also accounted for through a modified equilibrium distribution function. Theoretical analyses and simulations show that the proposed scheme performs much better than the conventional advection-diffusion Lattice Boltzmann model in terms of overall mass conservation.

An improved lattice Boltzmann scheme for multiphase fluid with multi-range interactions

NASA Astrophysics Data System (ADS)

Maquignon, Nicolas; Duchateau, Julien; Roussel, Gilles; Rousselle, François; Renaud, Christophe

2014-10-01

Modeling of fluids with liquid to gas phase transition has become important for understanding many environmental or industrial processes. Such simulations need new techniques, because traditional solvers are often limited. The Lattice Boltzmann Model (LBM) allows simulate complex fluids, because its mesoscopic nature gives possibility to incorporate additional physics in comparison to usual methods. In this work, an improved lattice Boltzmann model for phase transition flow will be introduced. First, the state of art for Shan & Chen [1] [2] (SC) type of LBM will be reminded. Then, link to real thermodynamics will be established with Maxwell equal areas construction. Convergence to isothermal liquid vapor equilibrium will be shown and discussed. Inclusion of an equation of state for real fluid and better incorporation of force term is presented [4] [5]. Multi-range interactions have been used for SC model [8], but it hasn't been yet applied to real fluid with non-ideal equation of state. In this work, we evaluate this model when it is applied to real liquid-vapor equilibrium. We show that important differences are found for evaluation of gas density. In order to recover thermodynamic consistency, we use a new scheme for calculation of force term, which is a combination of multi range model and numerical weighting used by Gong & Cheng [6] [7]. We show the superiority of our new model by studying convergence to equilibrium values over a large temperature range. We prove that spurious velocities remaining at equilibrium are decreased.

An improved lattice Boltzmann scheme for multiphase fluid with multi-range interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maquignon, Nicolas; Duchateau, Julien; Roussel, Gilles

2014-10-06

Modeling of fluids with liquid to gas phase transition has become important for understanding many environmental or industrial processes. Such simulations need new techniques, because traditional solvers are often limited. The Lattice Boltzmann Model (LBM) allows simulate complex fluids, because its mesoscopic nature gives possibility to incorporate additional physics in comparison to usual methods. In this work, an improved lattice Boltzmann model for phase transition flow will be introduced. First, the state of art for Shan and Chen (SC) type of LBM will be reminded. Then, link to real thermodynamics will be established with Maxwell equal areas construction. Convergence tomore » isothermal liquid vapor equilibrium will be shown and discussed. Inclusion of an equation of state for real fluid and better incorporation of force term is presented. Multi-range interactions have been used for SC model, but it hasn't been yet applied to real fluid with non-ideal equation of state. In this work, we evaluate this model when it is applied to real liquid-vapor equilibrium. We show that important differences are found for evaluation of gas density. In order to recover thermodynamic consistency, we use a new scheme for calculation of force term, which is a combination of multi range model and numerical weighting used by Gong and Cheng. We show the superiority of our new model by studying convergence to equilibrium values over a large temperature range. We prove that spurious velocities remaining at equilibrium are decreased.« less

Lifespan metabolic potential of the unicellular organisms expressed by Boltzmann constant, absolute temperature and proton mass

NASA Astrophysics Data System (ADS)

Atanasov, Atanas Todorov

2016-12-01

The unicellular organisms and phages are the first appeared fundamental living organisms on the Earth. The total metabolic energy (Els, J) of these organisms can be expressed by their lifespan metabolic potential (Als, J/kg) and body mass (M, kg): Els =Als M. In this study we found a different expression - by Boltzmann's constant (k, J/K), nucleon mass (mp+, kg) of protons (and neutrons), body mass (M, kg) of organism or mass (Ms) of biomolecules (proteins, nucleotides, polysaccharides and lipids) building organism, and the absolute temperature (T, K). The found equations are: Els= (M/mp+)kT for phages and Els=(Ms/mp+)kT for the unicellular organisms. From these equations the lifespan metabolic potential can be expressed as: Als=Els/M= (k/mp+)T for phages and Als=Els/M= (k/3.3mp+)T for unicellular organisms. The temperature-normated lifespan metabolic potential (Als/T, J/K.kg) is equals to the ratio between Boltzmann's constant and nucleon mass: Als/T=k/mp+ for phages and Als/T=k/3.3mp+ for unicellular organisms. The numerical value of the k/mp+ ratio is equals to 8.254×103 J/K.kg, and the numerical value of k/3.3mp+ ratio is equal to 2.497×103 J/K.kg. These values of temperature-normated lifespan metabolic potential could be considered fundamental for the unicellular organisms.

Regularization of Grad’s 13 -Moment-Equations in Kinetic Gas Theory

DTIC Science & Technology

2011-01-01

variant of the moment method has been proposed by Eu (1980) and is used, e.g., in Myong (2001). Recently, a maximum- entropy 10-moment system has been used...small amplitude linear waves, the R13 system is linearly stable in time for all modes and wave lengths. The instability of the Burnett system indicates...Boltzmann equation. Related to the problem of global hyperbolicity is the questions of the existence of an entropy law for the R13 system . In the linear

Charge Structure and Counterion Distribution in Hexagonal DNA Liquid Crystal

PubMed Central

Dai, Liang; Mu, Yuguang; Nordenskiöld, Lars; Lapp, Alain; van der Maarel, Johan R. C.

2007-01-01

A hexagonal liquid crystal of DNA fragments (double-stranded, 150 basepairs) with tetramethylammonium (TMA) counterions was investigated with small angle neutron scattering (SANS). We obtained the structure factors pertaining to the DNA and counterion density correlations with contrast matching in the water. Molecular dynamics (MD) computer simulation of a hexagonal assembly of nine DNA molecules showed that the inter-DNA distance fluctuates with a correlation time around 2 ns and a standard deviation of 8.5% of the interaxial spacing. The MD simulation also showed a minimal effect of the fluctuations in inter-DNA distance on the radial counterion density profile and significant penetration of the grooves by TMA. The radial density profile of the counterions was also obtained from a Monte Carlo (MC) computer simulation of a hexagonal array of charged rods with fixed interaxial spacing. Strong ordering of the counterions between the DNA molecules and the absence of charge fluctuations at longer wavelengths was shown by the SANS number and charge structure factors. The DNA-counterion and counterion structure factors are interpreted with the correlation functions derived from the Poisson-Boltzmann equation, MD, and MC simulation. Best agreement is observed between the experimental structure factors and the prediction based on the Poisson-Boltzmann equation and/or MC simulation. The SANS results show that TMA is too large to penetrate the grooves to a significant extent, in contrast to what is shown by MD simulation. PMID:17098791

An efficient annealing in Boltzmann machine in Hopfield neural network

NASA Astrophysics Data System (ADS)

Kin, Teoh Yeong; Hasan, Suzanawati Abu; Bulot, Norhisam; Ismail, Mohammad Hafiz

2012-09-01

This paper proposes and implements Boltzmann machine in Hopfield neural network doing logic programming based on the energy minimization system. The temperature scheduling in Boltzmann machine enhancing the performance of doing logic programming in Hopfield neural network. The finest temperature is determined by observing the ratio of global solution and final hamming distance using computer simulations. The study shows that Boltzmann Machine model is more stable and competent in term of representing and solving difficult combinatory problems.

Protein dielectric constants determined from NMR chemical shift perturbations.

PubMed

Kukic, Predrag; Farrell, Damien; McIntosh, Lawrence P; García-Moreno E, Bertrand; Jensen, Kristine Steen; Toleikis, Zigmantas; Teilum, Kaare; Nielsen, Jens Erik

2013-11-13

Understanding the connection between protein structure and function requires a quantitative understanding of electrostatic effects. Structure-based electrostatic calculations are essential for this purpose, but their use has been limited by a long-standing discussion on which value to use for the dielectric constants (ε(eff) and ε(p)) required in Coulombic and Poisson-Boltzmann models. The currently used values for ε(eff) and ε(p) are essentially empirical parameters calibrated against thermodynamic properties that are indirect measurements of protein electric fields. We determine optimal values for ε(eff) and ε(p) by measuring protein electric fields in solution using direct detection of NMR chemical shift perturbations (CSPs). We measured CSPs in 14 proteins to get a broad and general characterization of electric fields. Coulomb's law reproduces the measured CSPs optimally with a protein dielectric constant (ε(eff)) from 3 to 13, with an optimal value across all proteins of 6.5. However, when the water-protein interface is treated with finite difference Poisson-Boltzmann calculations, the optimal protein dielectric constant (ε(p)) ranged from 2 to 5 with an optimum of 3. It is striking how similar this value is to the dielectric constant of 2-4 measured for protein powders and how different it is from the ε(p) of 6-20 used in models based on the Poisson-Boltzmann equation when calculating thermodynamic parameters. Because the value of ε(p) = 3 is obtained by analysis of NMR chemical shift perturbations instead of thermodynamic parameters such as pK(a) values, it is likely to describe only the electric field and thus represent a more general, intrinsic, and transferable ε(p) common to most folded proteins.

Revised Chapman-Enskog analysis for a class of forcing schemes in the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Li, Q.; Zhou, P.; Yan, H. J.

2016-10-01

In the lattice Boltzmann (LB) method, the forcing scheme, which is used to incorporate an external or internal force into the LB equation, plays an important role. It determines whether the force of the system is correctly implemented in an LB model and affects the numerical accuracy. In this paper we aim to clarify a critical issue about the Chapman-Enskog analysis for a class of forcing schemes in the LB method in which the velocity in the equilibrium density distribution function is given by u =∑αeαfα / ρ , while the actual fluid velocity is defined as u ̂=u +δtF / (2 ρ ) . It is shown that the usual Chapman-Enskog analysis for this class of forcing schemes should be revised so as to derive the actual macroscopic equations recovered from these forcing schemes. Three forcing schemes belonging to the above class are analyzed, among which Wagner's forcing scheme [A. J. Wagner, Phys. Rev. E 74, 056703 (2006), 10.1103/PhysRevE.74.056703] is shown to be capable of reproducing the correct macroscopic equations. The theoretical analyses are examined and demonstrated with two numerical tests, including the simulation of Womersley flow and the modeling of flat and circular interfaces by the pseudopotential multiphase LB model.

Variational method enabling simplified solutions to the linearized Boltzmann equation for oscillatory gas flows

NASA Astrophysics Data System (ADS)

Ladiges, Daniel R.; Sader, John E.

2018-05-01

Nanomechanical resonators and sensors, operated in ambient conditions, often generate low-Mach-number oscillating rarefied gas flows. Cercignani [C. Cercignani, J. Stat. Phys. 1, 297 (1969), 10.1007/BF01007482] proposed a variational principle for the linearized Boltzmann equation, which can be used to derive approximate analytical solutions of steady (time-independent) flows. Here we extend and generalize this principle to unsteady oscillatory rarefied flows and thus accommodate resonating nanomechanical devices. This includes a mathematical approach that facilitates its general use and allows for systematic improvements in accuracy. This formulation is demonstrated for two canonical flow problems: oscillatory Couette flow and Stokes' second problem. Approximate analytical formulas giving the bulk velocity and shear stress, valid for arbitrary oscillation frequency, are obtained for Couette flow. For Stokes' second problem, a simple system of ordinary differential equations is derived which may be solved to obtain the desired flow fields. Using this framework, a simple and accurate formula is provided for the shear stress at the oscillating boundary, again for arbitrary frequency, which may prove useful in application. These solutions are easily implemented on any symbolic or numerical package, such as Mathematica or matlab, facilitating the characterization of flows produced by nanomechanical devices and providing insight into the underlying flow physics.

A Phase-Space Approach to Collisionless Stellar Systems Using a Particle Method

NASA Astrophysics Data System (ADS)

Hozumi, Shunsuke

1997-10-01

A particle method for reproducing the phase space of collisionless stellar systems is described. The key idea originates in Liouville's theorem, which states that the distribution function (DF) at time t can be derived from tracing necessary orbits back to t = 0. To make this procedure feasible, a self-consistent field (SCF) method for solving Poisson's equation is adopted to compute the orbits of arbitrary stars. As an example, for the violent relaxation of a uniform density sphere, the phase-space evolution generated by the current method is compared to that obtained with a phase-space method for integrating the collisionless Boltzmann equation, on the assumption of spherical symmetry. Excellent agreement is found between the two methods if an optimal basis set for the SCF technique is chosen. Since this reproduction method requires only the functional form of initial DFs and does not require any assumptions to be made about the symmetry of the system, success in reproducing the phase-space evolution implies that there would be no need of directly solving the collisionless Boltzmann equation in order to access phase space even for systems without any special symmetries. The effects of basis sets used in SCF simulations on the reproduced phase space are also discussed.

Collisionless stellar hydrodynamics as an efficient alternative to N-body methods

NASA Astrophysics Data System (ADS)

Mitchell, Nigel L.; Vorobyov, Eduard I.; Hensler, Gerhard

2013-01-01

The dominant constituents of the Universe's matter are believed to be collisionless in nature and thus their modelling in any self-consistent simulation is extremely important. For simulations that deal only with dark matter or stellar systems, the conventional N-body technique is fast, memory efficient and relatively simple to implement. However when extending simulations to include the effects of gas physics, mesh codes are at a distinct disadvantage compared to Smooth Particle Hydrodynamics (SPH) codes. Whereas implementing the N-body approach into SPH codes is fairly trivial, the particle-mesh technique used in mesh codes to couple collisionless stars and dark matter to the gas on the mesh has a series of significant scientific and technical limitations. These include spurious entropy generation resulting from discreteness effects, poor load balancing and increased communication overhead which spoil the excellent scaling in massively parallel grid codes. In this paper we propose the use of the collisionless Boltzmann moment equations as a means to model the collisionless material as a fluid on the mesh, implementing it into the massively parallel FLASH Adaptive Mesh Refinement (AMR) code. This approach which we term `collisionless stellar hydrodynamics' enables us to do away with the particle-mesh approach and since the parallelization scheme is identical to that used for the hydrodynamics, it preserves the excellent scaling of the FLASH code already demonstrated on peta-flop machines. We find that the classic hydrodynamic equations and the Boltzmann moment equations can be reconciled under specific conditions, allowing us to generate analytic solutions for collisionless systems using conventional test problems. We confirm the validity of our approach using a suite of demanding test problems, including the use of a modified Sod shock test. By deriving the relevant eigenvalues and eigenvectors of the Boltzmann moment equations, we are able to use high order accurate characteristic tracing methods with Riemann solvers to generate numerical solutions which show excellent agreement with our analytic solutions. We conclude by demonstrating the ability of our code to model complex phenomena by simulating the evolution of a two-armed spiral galaxy whose properties agree with those predicted by the swing amplification theory.

Diffusion of low-energy electrons in tissue-like liquids.

PubMed

Malamut, C; Paes-Leme, P J; Paschoa, A S

1992-11-01

The spatial-energetic distribution of low-energy electrons was studied for a source located in a liquid medium simulating biological tissue. A time-independent Boltzmann equation was used to model this distribution microscopically. Ionization was treated as a perturbation to a quasi-elastic collision process between the electron and the medium. A diffusion limit was obtained by using a scale parameter, leading to a sequence of recursive partial differential equations whose solutions, associated with a macroscopic scale, were obtained by numerical approximations. As an application, electron ranges were estimated based on these solutions and then compared with values reported in the open literature based on experimental results and on Monte Carlo calculation. Local dosimetry, i.e., the energy imparted to a volume of a sphere with radius equal to the range of low-energy electrons, of low-energy electrons from internal emitters can benefit by the knowledge of the ranges estimated for biological tissue. Auger electron emitters, for example, have been the object of a number of investigations because of their radiobiological significance.

[Welding arc temperature field measurements based on Boltzmann spectrometry].

PubMed

Si, Hong; Hua, Xue-Ming; Zhang, Wang; Li, Fang; Xiao, Xiao

2012-09-01

Arc plasma, as non-uniform plasma, has complicated energy and mass transport processes in its internal, so plasma temperature measurement is of great significance. Compared with absolute spectral line intensity method and standard temperature method, Boltzmann plot measuring is more accurate and convenient. Based on the Boltzmann theory, the present paper calculates the temperature distribution of the plasma and analyzes the principle of lines selection by real time scanning the space of the TIG are measurements.

Beyond Poisson-Boltzmann: Fluctuation effects and correlation functions

NASA Astrophysics Data System (ADS)

Netz, R. R.; Orland, H.

2000-02-01

We formulate the exact non-linear field theory for a fluctuating counter-ion distribution in the presence of a fixed, arbitrary charge distribution. The Poisson-Boltzmann equation is obtained as the saddle-point of the field-theoretic action, and the effects of counter-ion fluctuations are included by a loop-wise expansion around this saddle point. The Poisson equation is obeyed at each order in this loop expansion. We explicitly give the expansion of the Gibbs potential up to two loops. We then apply our field-theoretic formalism to the case of a single impenetrable wall with counter ions only (in the absence of salt ions). We obtain the fluctuation corrections to the electrostatic potential and the counter-ion density to one-loop order without further approximations. The relative importance of fluctuation corrections is controlled by a single parameter, which is proportional to the cube of the counter-ion valency and to the surface charge density. The effective interactions and correlation functions between charged particles close to the charged wall are obtained on the one-loop level.

Relaxation of energetic S(1D) atoms in Xe gas: comparison of ab initio calculations with experimental data.

PubMed

Bovino, S; Zhang, P; Kharchenko, V; Dalgarno, A

2011-07-14

In this paper, we report our investigation of the translational energy relaxation of fast S((1)D) atoms in a Xe thermal bath. The interaction potential of Xe-S was constructed using ab initio methods. Total and differential cross sections were then calculated. The latter have been incorporated into the construction of the kernel of the Boltzmann equation describing the energy relaxation process. The solution of the Boltzmann equation was obtained and results were compared with those reported in experiments [G. Nan, and P. L. Houston, J. Chem. Phys. 97, 7865 (1992)]. Good agreement with the measured time-dependent relative velocity of fast S((1)D) atoms was obtained except at long relaxation times. The discrepancy may be due to the error accumulation caused by the use of hard sphere approximation and the Monte Carlo analysis of the experimental data. Our accurate description of the energy relaxation process led to an increase in the number of collisions required to achieve equilibrium by an order of magnitude compared to the number given by the hard-sphere approximation.

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

NASA Astrophysics Data System (ADS)

Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten; Asta, Mark; Fornari, Marco; Nardelli, Marco Buongiorno; Curtarolo, Stefano

2017-10-01

One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path: high computational costs and lack of automation in the frameworks using this methodology, which affect the discovery rate of novel materials with ad-hoc properties. Here, the Automatic Anharmonic Phonon Library (AAPL) is presented. It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis, it solves the Boltzmann transport equation to obtain , and allows a fully integrated operation with minimum user intervention, a rational addition to the current high-throughput accelerated materials development framework AFLOW. An "experiment vs. theory" study of the approach is shown, comparing accuracy and speed with respect to other available packages, and for materials characterized by strong electron localization and correlation. Combining AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements.

An improved Green's function for ion beam transport

NASA Technical Reports Server (NTRS)

Tweed, J.; Wilson, J. W.; Tripathi, R. K.

2004-01-01

Ion beam transport theory allows testing of material transmission properties in the laboratory environment generated by particle accelerators. This is a necessary step in materials development and evaluation for space use. The approximations used in solving the Boltzmann transport equation for the space setting are often not sufficient for laboratory work and those issues are the main emphasis of the present work. In consequence, an analytic solution of the linear Boltzmann equation is pursued in the form of a Green's function allowing flexibility in application to a broad range of boundary value problems. It has been established that simple solutions can be found for high charge and energy (HZE) ions by ignoring nuclear energy downshifts and dispersion. Such solutions were found to be supported by experimental evidence with HZE ion beams when multiple scattering was added. Lacking from the prior solutions were range and energy straggling and energy downshift with dispersion associated with nuclear events. Recently, we have found global solutions including these effects providing a broader class of HZE ion solutions. c2004 COSPAR. Published by Elsevier Ltd. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noronha, Jorge; Denicol, Gabriel S.

In this paper we obtain an analytical solution of the relativistic Boltzmann equation under the relaxation time approximation that describes the out-of-equilibrium dynamics of a radially expanding massless gas. This solution is found by mapping this expanding system in flat spacetime to a static flow in the curved spacetime AdS 2 Ⓧ S 2. We further derive explicit analytic expressions for the momentum dependence of the single-particle distribution function as well as for the spatial dependence of its moments. We find that this dissipative system has the ability to flow as a perfect fluid even though its entropy density doesmore » not match the equilibrium form. The nonequilibrium contribution to the entropy density is shown to be due to higher-order scalar moments (which possess no hydrodynamical interpretation) of the Boltzmann equation that can remain out of equilibrium but do not couple to the energy-momentum tensor of the system. Furthermore, in this system the slowly moving hydrodynamic degrees of freedom can exhibit true perfect fluidity while being totally decoupled from the fast moving, nonhydrodynamical microscopic degrees of freedom that lead to entropy production.« less

Discrete Velocity Models for Polyatomic Molecules Without Nonphysical Collision Invariants

NASA Astrophysics Data System (ADS)

Bernhoff, Niclas

2018-05-01

An important aspect of constructing discrete velocity models (DVMs) for the Boltzmann equation is to obtain the right number of collision invariants. Unlike for the Boltzmann equation, for DVMs there can appear extra collision invariants, so called spurious collision invariants, in plus to the physical ones. A DVM with only physical collision invariants, and hence, without spurious ones, is called normal. The construction of such normal DVMs has been studied a lot in the literature for single species, but also for binary mixtures and recently extensively for multicomponent mixtures. In this paper, we address ways of constructing normal DVMs for polyatomic molecules (here represented by that each molecule has an internal energy, to account for non-translational energies, which can change during collisions), under the assumption that the set of allowed internal energies are finite. We present general algorithms for constructing such models, but we also give concrete examples of such constructions. This approach can also be combined with similar constructions of multicomponent mixtures to obtain multicomponent mixtures with polyatomic molecules, which is also briefly outlined. Then also, chemical reactions can be added.

Reconstruction of phonon relaxation times from systems featuring interfaces with unknown properties

NASA Astrophysics Data System (ADS)

Forghani, Mojtaba; Hadjiconstantinou, Nicolas G.

2018-05-01

We present a method for reconstructing the phonon relaxation-time function τω=τ (ω ) (including polarization) and associated phonon free-path distribution from thermal spectroscopy data for systems featuring interfaces with unknown properties. Our method does not rely on the effective thermal-conductivity approximation or a particular physical model of the interface behavior. The reconstruction is formulated as an optimization problem in which the relaxation times are determined as functions of frequency by minimizing the discrepancy between the experimentally measured temperature profiles and solutions of the Boltzmann transport equation for the same system. Interface properties such as transmissivities are included as unknowns in the optimization; however, because for the thermal spectroscopy problems considered here the reconstruction is not very sensitive to the interface properties, the transmissivities are only approximately reconstructed and can be considered as byproducts of the calculation whose primary objective is the accurate determination of the relaxation times. The proposed method is validated using synthetic experimental data obtained from Monte Carlo solutions of the Boltzmann transport equation. The method is shown to remain robust in the presence of uncertainty (noise) in the measurement.

An analysis of numerical convergence in discrete velocity gas dynamics for internal flows

NASA Astrophysics Data System (ADS)

Sekaran, Aarthi; Varghese, Philip; Goldstein, David

2018-07-01

The Discrete Velocity Method (DVM) for solving the Boltzmann equation has significant advantages in the modeling of non-equilibrium and near equilibrium flows as compared to other methods in terms of reduced statistical noise, faster solutions and the ability to handle transient flows. Yet the DVM performance for rarefied flow in complex, small-scale geometries, in microelectromechanical (MEMS) devices for instance, is yet to be studied in detail. The present study focuses on the performance of the DVM for locally large Knudsen number flows of argon around sharp corners and other sources for discontinuities in the distribution function. Our analysis details the nature of the solution for some benchmark cases and introduces the concept of solution convergence for the transport terms in the discrete velocity Boltzmann equation. The limiting effects of the velocity space discretization are also investigated and the constraints on obtaining a robust, consistent solution are derived. We propose techniques to maintain solution convergence and demonstrate the implementation of a specific strategy and its effect on the fidelity of the solution for some benchmark cases.

Research on radiation characteristic of plasma antenna through FDTD method.

PubMed

Zhou, Jianming; Fang, Jingjing; Lu, Qiuyuan; Liu, Fan

2014-01-01

The radiation characteristic of plasma antenna is investigated by using the finite-difference time-domain (FDTD) approach in this paper. Through using FDTD method, we study the propagation of electromagnetic wave in free space in stretched coordinate. And the iterative equations of Maxwell equation are derived. In order to validate the correctness of this method, we simulate the process of electromagnetic wave propagating in free space. Results show that electromagnetic wave spreads out around the signal source and can be absorbed by the perfectly matched layer (PML). Otherwise, we study the propagation of electromagnetic wave in plasma by using the Boltzmann-Maxwell theory. In order to verify this theory, the whole process of electromagnetic wave propagating in plasma under one-dimension case is simulated. Results show that Boltzmann-Maxwell theory can be used to explain the phenomenon of electromagnetic wave propagating in plasma. Finally, the two-dimensional simulation model of plasma antenna is established under the cylindrical coordinate. And the near-field and far-field radiation pattern of plasma antenna are obtained. The experiments show that the variation of electron density can introduce the change of radiation characteristic.

Numerical solutions of the semiclassical Boltzmann ellipsoidal-statistical kinetic model equation

PubMed Central

Yang, Jaw-Yen; Yan, Chin-Yuan; Huang, Juan-Chen; Li, Zhihui

2014-01-01

Computations of rarefied gas dynamical flows governed by the semiclassical Boltzmann ellipsoidal-statistical (ES) kinetic model equation using an accurate numerical method are presented. The semiclassical ES model was derived through the maximum entropy principle and conserves not only the mass, momentum and energy, but also contains additional higher order moments that differ from the standard quantum distributions. A different decoding procedure to obtain the necessary parameters for determining the ES distribution is also devised. The numerical method in phase space combines the discrete-ordinate method in momentum space and the high-resolution shock capturing method in physical space. Numerical solutions of two-dimensional Riemann problems for two configurations covering various degrees of rarefaction are presented and various contours of the quantities unique to this new model are illustrated. When the relaxation time becomes very small, the main flow features a display similar to that of ideal quantum gas dynamics, and the present solutions are found to be consistent with existing calculations for classical gas. The effect of a parameter that permits an adjustable Prandtl number in the flow is also studied. PMID:25104904

Differential Geometry Based Multiscale Models

PubMed Central

Wei, Guo-Wei

2010-01-01

Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atom-istic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier–Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson–Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson–Nernst–Planck equations that are coupled to generalized Navier–Stokes equations for fluid dynamics, Newton's equation for molecular dynamics, and potential and surface driving geometric flows for the micro-macro interface. For excessively large aqueous macromolecular complexes in chemistry and biology, we further develop differential geometry based multiscale fluid-electro-elastic models to replace the expensive molecular dynamics description with an alternative elasticity formulation. PMID:20169418

Multicomponent lattice Boltzmann model from continuum kinetic theory.

PubMed

Shan, Xiaowen

2010-04-01

We derive from the continuum kinetic theory a multicomponent lattice Boltzmann model with intermolecular interaction. The resulting model is found to be consistent with the model previously derived from a lattice-gas cellular automaton [X. Shan and H. Chen, Phys. Rev. E 47, 1815 (1993)] but applies in a much broader domain. A number of important insights are gained from the kinetic theory perspective. First, it is shown that even in the isothermal case, the energy equipartition principle dictates the form of the equilibrium distribution function. Second, thermal diffusion is shown to exist and the corresponding diffusivities are given in terms of macroscopic parameters. Third, the ordinary diffusion is shown to satisfy the Maxwell-Stefan equation at the ideal-gas limit.

Dielectric Boundary Force in Molecular Solvation with the Poisson–Boltzmann Free Energy: A Shape Derivative Approach

PubMed Central

Li, Bo; Cheng, Xiaoliang; Zhang, Zhengfang

2013-01-01

In an implicit-solvent description of molecular solvation, the electrostatic free energy is given through the electrostatic potential. This potential solves a boundary-value problem of the Poisson–Boltzmann equation in which the dielectric coefficient changes across the solute-solvent interface—the dielectric boundary. The dielectric boundary force acting on such a boundary is the negative first variation of the electrostatic free energy with respect to the location change of the boundary. In this work, the concept of shape derivative is used to define such variations and formulas of the dielectric boundary force are derived. It is shown that such a force is always in the direction toward the charged solute molecules. PMID:24058212

Unified semiclassical approach to electronic transport from diffusive to ballistic regimes

NASA Astrophysics Data System (ADS)

Geng, Hao; Deng, Wei-Yin; Ren, Yue-Jiao; Sheng, Li; Xing, Ding-Yu

2016-09-01

We show that by integrating out the electric field and incorporating proper boundary conditions, a Boltzmann equation can describe electron transport properties, continuously from the diffusive to ballistic regimes. General analytical formulas of the conductance in D = 1,2,3 dimensions are obtained, which recover the Boltzmann-Drude formula and Landauer-Büttiker formula in the diffusive and ballistic limits, respectively. This intuitive and efficient approach can be applied to investigate the interplay of system size and impurity scattering in various charge and spin transport phenomena, when the quantum interference effect is not important. Project supported by the National Basic Research Program of China (Grant Nos. 2015CB921202 and 2014CB921103) and the National Natural Science Foundation of China (Grant No. 11225420).

A Revision on Classical Solutions to the Cauchy Boltzmann Problem for Soft Potentials

NASA Astrophysics Data System (ADS)

Alonso, Ricardo J.; Gamba, Irene M.

2011-05-01

This short note complements the recent paper of the authors (Alonso, Gamba in J. Stat. Phys. 137(5-6):1147-1165, 2009). We revisit the results on propagation of regularity and stability using L p estimates for the gain and loss collision operators which had the exponent range misstated for the loss operator. We show here the correct range of exponents. We require a Lebesgue's exponent α>1 in the angular part of the collision kernel in order to obtain finiteness in some constants involved in the regularity and stability estimates. As a consequence the L p regularity associated to the Cauchy problem of the space inhomogeneous Boltzmann equation holds for a finite range of p≥1 explicitly determined.

Renormalization of the fragmentation equation: exact self-similar solutions and turbulent cascades.

PubMed

Saveliev, V L; Gorokhovski, M A

2012-12-01

Using an approach developed earlier for renormalization of the Boltzmann collision integral [Saveliev and Nanbu, Phys. Rev. E 65, 051205 (2002)], we derive an exact divergence form for the fragmentation operator. Then we reduce the fragmentation equation to the continuity equation in size space, with the flux given explicitly. This allows us to obtain self-similar solutions and to find the integral of motion for these solutions (we call it the bare flux). We show how these solutions can be applied as a description of cascade processes in three- and two-dimensional turbulence. We also suggested an empirical cascade model of impact fragmentation of brittle materials.

Collision properties of overtaking supersolitons with small amplitudes

NASA Astrophysics Data System (ADS)

Olivier, C. P.; Verheest, F.; Hereman, W. A.

2018-03-01

The collision properties of overtaking small-amplitude supersolitons are investigated for the fluid model of a plasma consisting of cold ions and two-temperature Boltzmann electrons. A reductive perturbation analysis is performed for compositional parameters near the supercritical composition. A generalized Korteweg-de Vries equation with a quartic nonlinearity is derived, referred to as the modified Gardner equation. Criteria for the existence of small-amplitude supersolitons are derived. The modified Gardner equation is shown to be not completely integrable, implying that supersoliton collisions are inelastic, as confirmed by numerical simulations. These simulations also show that supersolitons may reduce to regular solitons as a result of overtaking collisions.

Evolution of statistical averages: An interdisciplinary proposal using the Chapman-Enskog method

NASA Astrophysics Data System (ADS)

Mariscal-Sanchez, A.; Sandoval-Villalbazo, A.

2017-08-01

This work examines the idea of applying the Chapman-Enskog (CE) method for approximating the solution of the Boltzmann equation beyond the realm of physics, using an information theory approach. Equations describing the evolution of averages and their fluctuations in a generalized phase space are established up to first-order in the Knudsen parameter which is defined as the ratio of the time between interactions (mean free time) and a characteristic macroscopic time. Although the general equations here obtained may be applied in a wide range of disciplines, in this paper, only a particular case related to the evolution of averages in speculative markets is examined.

Nanoscale simulation of shale transport properties using the lattice Boltzmann method: Permeability and diffusivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Li; Zhang, Lei; Kang, Qinjun

Here, porous structures of shales are reconstructed using the markov chain monte carlo (MCMC) method based on scanning electron microscopy (SEM) images of shale samples from Sichuan Basin, China. Characterization analysis of the reconstructed shales is performed, including porosity, pore size distribution, specific surface area and pore connectivity. The lattice Boltzmann method (LBM) is adopted to simulate fluid flow and Knudsen diffusion within the reconstructed shales. Simulation results reveal that the tortuosity of the shales is much higher than that commonly employed in the Bruggeman equation, and such high tortuosity leads to extremely low intrinsic permeability. Correction of the intrinsicmore » permeability is performed based on the dusty gas model (DGM) by considering the contribution of Knudsen diffusion to the total flow flux, resulting in apparent permeability. The correction factor over a range of Knudsen number and pressure is estimated and compared with empirical correlations in the literature. We find that for the wide pressure range investigated, the correction factor is always greater than 1, indicating Knudsen diffusion always plays a role on shale gas transport mechanisms in the reconstructed shales. Specifically, we found that most of the values of correction factor fall in the slip and transition regime, with no Darcy flow regime observed.« less

Development of an Efficient Meso- scale Multi-phase Flow Solver in Nuclear Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Taehun

2015-10-20

The proposed research aims at formulating a predictive high-order Lattice Boltzmann Equation for multi-phase flows relevant to nuclear energy related application - namely, saturated and sub-cooled boiling in reactors, and liquid- liquid mixing and extraction for fuel cycle separation. An efficient flow solver will be developed based on the Finite Element based Lattice Boltzmann Method (FE- LBM), accounting for phase-change heat transfer and capable of treating multiple phases over length scales from the submicron to the meter. A thermal LBM will be developed in order to handle adjustable Prandtl number, arbitrary specific heat ratio, a wide range of temperature variations,more » better numerical stability during liquid-vapor phase change, and full thermo-hydrodynamic consistency. Two-phase FE-LBM will be extended to liquid–liquid–gas multi-phase flows for application to high-fidelity simulations building up from the meso-scale up to the equipment sub-component scale. While several relevant applications exist, the initial applications for demonstration of the efficient methods to be developed as part of this project include numerical investigations of Critical Heat Flux (CHF) phenomena in nuclear reactor fuel bundles, and liquid-liquid mixing and interfacial area generation for liquid-liquid separations. In addition, targeted experiments will be conducted for validation of this advanced multi-phase model.« less

Nanoscale simulation of shale transport properties using the lattice Boltzmann method: Permeability and diffusivity

DOE PAGES

Chen, Li; Zhang, Lei; Kang, Qinjun; ...

2015-01-28

Here, porous structures of shales are reconstructed using the markov chain monte carlo (MCMC) method based on scanning electron microscopy (SEM) images of shale samples from Sichuan Basin, China. Characterization analysis of the reconstructed shales is performed, including porosity, pore size distribution, specific surface area and pore connectivity. The lattice Boltzmann method (LBM) is adopted to simulate fluid flow and Knudsen diffusion within the reconstructed shales. Simulation results reveal that the tortuosity of the shales is much higher than that commonly employed in the Bruggeman equation, and such high tortuosity leads to extremely low intrinsic permeability. Correction of the intrinsicmore » permeability is performed based on the dusty gas model (DGM) by considering the contribution of Knudsen diffusion to the total flow flux, resulting in apparent permeability. The correction factor over a range of Knudsen number and pressure is estimated and compared with empirical correlations in the literature. We find that for the wide pressure range investigated, the correction factor is always greater than 1, indicating Knudsen diffusion always plays a role on shale gas transport mechanisms in the reconstructed shales. Specifically, we found that most of the values of correction factor fall in the slip and transition regime, with no Darcy flow regime observed.« less

Nanoscale simulation of shale transport properties using the lattice Boltzmann method: permeability and diffusivity

PubMed Central

Chen, Li; Zhang, Lei; Kang, Qinjun; Viswanathan, Hari S.; Yao, Jun; Tao, Wenquan

2015-01-01

Porous structures of shales are reconstructed using the markov chain monte carlo (MCMC) method based on scanning electron microscopy (SEM) images of shale samples from Sichuan Basin, China. Characterization analysis of the reconstructed shales is performed, including porosity, pore size distribution, specific surface area and pore connectivity. The lattice Boltzmann method (LBM) is adopted to simulate fluid flow and Knudsen diffusion within the reconstructed shales. Simulation results reveal that the tortuosity of the shales is much higher than that commonly employed in the Bruggeman equation, and such high tortuosity leads to extremely low intrinsic permeability. Correction of the intrinsic permeability is performed based on the dusty gas model (DGM) by considering the contribution of Knudsen diffusion to the total flow flux, resulting in apparent permeability. The correction factor over a range of Knudsen number and pressure is estimated and compared with empirical correlations in the literature. For the wide pressure range investigated, the correction factor is always greater than 1, indicating Knudsen diffusion always plays a role on shale gas transport mechanisms in the reconstructed shales. Specifically, we found that most of the values of correction factor fall in the slip and transition regime, with no Darcy flow regime observed. PMID:25627247

A two-component Matched Interface and Boundary (MIB) regularization for charge singularity in implicit solvation

NASA Astrophysics Data System (ADS)

Geng, Weihua; Zhao, Shan

2017-12-01

We present a new Matched Interface and Boundary (MIB) regularization method for treating charge singularity in solvated biomolecules whose electrostatics are described by the Poisson-Boltzmann (PB) equation. In a regularization method, by decomposing the potential function into two or three components, the singular component can be analytically represented by the Green's function, while other components possess a higher regularity. Our new regularization combines the efficiency of two-component schemes with the accuracy of the three-component schemes. Based on this regularization, a new MIB finite difference algorithm is developed for solving both linear and nonlinear PB equations, where the nonlinearity is handled by using the inexact-Newton's method. Compared with the existing MIB PB solver based on a three-component regularization, the present algorithm is simpler to implement by circumventing the work to solve a boundary value Poisson equation inside the molecular interface and to compute related interface jump conditions numerically. Moreover, the new MIB algorithm becomes computationally less expensive, while maintains the same second order accuracy. This is numerically verified by calculating the electrostatic potential and solvation energy on the Kirkwood sphere on which the analytical solutions are available and on a series of proteins with various sizes.

Discontinuous finite element space-angle treatment of the first order linear Boltzmann transport equation with magnetic fields: Application to MRI-guided radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

St Aubin, J., E-mail: joel.st.aubin@albertahealthservices.ca; Keyvanloo, A.; Fallone, B. G.

Purpose: The advent of magnetic resonance imaging (MRI) guided radiotherapy systems demands the incorporation of the magnetic field into dose calculation algorithms of treatment planning systems. This is due to the fact that the Lorentz force of the magnetic field perturbs the path of the relativistic electrons, hence altering the dose deposited by them. Building on the previous work, the authors have developed a discontinuous finite element space-angle treatment of the linear Boltzmann transport equation to accurately account for the effects of magnetic fields on radiotherapy doses. Methods: The authors present a detailed description of their new formalism and comparemore » its accuracy to GEANT4 Monte Carlo calculations for magnetic fields parallel and perpendicular to the radiation beam at field strengths of 0.5 and 3 T for an inhomogeneous 3D slab geometry phantom comprising water, bone, and air or lung. The accuracy of the authors’ new formalism was determined using a gamma analysis with a 2%/2 mm criterion. Results: Greater than 98.9% of all points analyzed passed the 2%/2 mm gamma criterion for the field strengths and orientations tested. The authors have benchmarked their new formalism against Monte Carlo in a challenging radiation transport problem with a high density material (bone) directly adjacent to a very low density material (dry air at STP) where the effects of the magnetic field dominate collisions. Conclusions: A discontinuous finite element space-angle approach has been proven to be an accurate method for solving the linear Boltzmann transport equation with magnetic fields for cases relevant to MRI guided radiotherapy. The authors have validated the accuracy of this novel technique against GEANT4, even in cases of strong magnetic field strengths and low density air.« less

Normal and Anomalous Diffusion: An Analytical Study Based on Quantum Collision Dynamics and Boltzmann Transport Theory.

PubMed

Mahakrishnan, Sathiya; Chakraborty, Subrata; Vijay, Amrendra

2016-09-15

Diffusion, an emergent nonequilibrium transport phenomenon, is a nontrivial manifestation of the correlation between the microscopic dynamics of individual molecules and their statistical behavior observed in experiments. We present a thorough investigation of this viewpoint using the mathematical tools of quantum scattering, within the framework of Boltzmann transport theory. In particular, we ask: (a) How and when does a normal diffusive transport become anomalous? (b) What physical attribute of the system is conceptually useful to faithfully rationalize large variations in the coefficient of normal diffusion, observed particularly within the dynamical environment of biological cells? To characterize the diffusive transport, we introduce, analogous to continuous phase transitions, the curvature of the mean square displacement as an order parameter and use the notion of quantum scattering length, which measures the effective interactions between the diffusing molecules and the surrounding, to define a tuning variable, η. We show that the curvature signature conveniently differentiates the normal diffusion regime from the superdiffusion and subdiffusion regimes and the critical point, η = ηc, unambiguously determines the coefficient of normal diffusion. To solve the Boltzmann equation analytically, we use a quantum mechanical expression for the scattering amplitude in the Boltzmann collision term and obtain a general expression for the effective linear collision operator, useful for a variety of transport studies. We also demonstrate that the scattering length is a useful dynamical characteristic to rationalize experimental observations on diffusive transport in complex systems. We assess the numerical accuracy of the present work with representative experimental results on diffusion processes in biological systems. Furthermore, we advance the idea of temperature-dependent effective voltage (of the order of 1 μV or less in a biological environment, for example) as a dynamical cause of the perpetual molecular movement, which eventually manifests as an ordered motion, called the diffusion.

Multi-D Full Boltzmann Neutrino Hydrodynamic Simulations in Core Collapse Supernovae and their detailed comparison with Monte Carlo method

NASA Astrophysics Data System (ADS)

Nagakura, Hiroki; Richers, Sherwood; Ott, Christian; Iwakami, Wakana; Furusawa, Shun; Sumiyoshi, Kohsuke; Yamada, Shoichi

2017-01-01

We have developed a multi-d radiation-hydrodynamic code which solves first-principles Boltzmann equation for neutrino transport. It is currently applicable specifically for core-collapse supernovae (CCSNe), but we will extend their applicability to further extreme phenomena such as black hole formation and coalescence of double neutron stars. In this meeting, I will discuss about two things; (1) detailed comparison with a Monte-Carlo neutrino transport (2) axisymmetric CCSNe simulations. The project (1) gives us confidence of our code. The Monte-Carlo code has been developed by Caltech group and it is specialized to obtain a steady state. Among CCSNe community, this is the first attempt to compare two different methods for multi-d neutrino transport. I will show the result of these comparison. For the project (2), I particularly focus on the property of neutrino distribution function in the semi-transparent region where only first-principle Boltzmann solver can appropriately handle the neutrino transport. In addition to these analyses, I will also discuss the ``explodability'' by neutrino heating mechanism.

Entropy production and nonlinear Fokker-Planck equations.

PubMed

Casas, G A; Nobre, F D; Curado, E M F

2012-12-01

The entropy time rate of systems described by nonlinear Fokker-Planck equations--which are directly related to generalized entropic forms--is analyzed. Both entropy production, associated with irreversible processes, and entropy flux from the system to its surroundings are studied. Some examples of known generalized entropic forms are considered, and particularly, the flux and production of the Boltzmann-Gibbs entropy, obtained from the linear Fokker-Planck equation, are recovered as particular cases. Since nonlinear Fokker-Planck equations are appropriate for the dynamical behavior of several physical phenomena in nature, like many within the realm of complex systems, the present analysis should be applicable to irreversible processes in a large class of nonlinear systems, such as those described by Tsallis and Kaniadakis entropies.

An Unsplit Monte-Carlo solver for the resolution of the linear Boltzmann equation coupled to (stiff) Bateman equations

NASA Astrophysics Data System (ADS)

Bernede, Adrien; Poëtte, Gaël

2018-02-01

In this paper, we are interested in the resolution of the time-dependent problem of particle transport in a medium whose composition evolves with time due to interactions. As a constraint, we want to use of Monte-Carlo (MC) scheme for the transport phase. A common resolution strategy consists in a splitting between the MC/transport phase and the time discretization scheme/medium evolution phase. After going over and illustrating the main drawbacks of split solvers in a simplified configuration (monokinetic, scalar Bateman problem), we build a new Unsplit MC (UMC) solver improving the accuracy of the solutions, avoiding numerical instabilities, and less sensitive to time discretization. The new solver is essentially based on a Monte Carlo scheme with time dependent cross sections implying the on-the-fly resolution of a reduced model for each MC particle describing the time evolution of the matter along their flight path.

hi-class: Horndeski in the Cosmic Linear Anisotropy Solving System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zumalacárregui, Miguel; Bellini, Emilio; Sawicki, Ignacy

We present the public version of hi-class (www.hiclass-code.net), an extension of the Boltzmann code CLASS to a broad ensemble of modifications to general relativity. In particular, hi-class can calculate predictions for models based on Horndeski's theory, which is the most general scalar-tensor theory described by second-order equations of motion and encompasses any perfect-fluid dark energy, quintessence, Brans-Dicke, f ( R ) and covariant Galileon models. hi-class has been thoroughly tested and can be readily used to understand the impact of alternative theories of gravity on linear structure formation as well as for cosmological parameter extraction.

Modeling electrokinetic flows by consistent implicit incompressible smoothed particle hydrodynamics

DOE PAGES

Pan, Wenxiao; Kim, Kyungjoo; Perego, Mauro; ...

2017-01-03

In this paper, we present a consistent implicit incompressible smoothed particle hydrodynamics (I 2SPH) discretization of Navier–Stokes, Poisson–Boltzmann, and advection–diffusion equations subject to Dirichlet or Robin boundary conditions. It is applied to model various two and three dimensional electrokinetic flows in simple or complex geometries. The accuracy and convergence of the consistent I 2SPH are examined via comparison with analytical solutions, grid-based numerical solutions, or empirical models. Lastly, the new method provides a framework to explore broader applications of SPH in microfluidics and complex fluids with charged objects, such as colloids and biomolecules, in arbitrary complex geometries.

Aspects of GPU perfomance in algorithms with random memory access

NASA Astrophysics Data System (ADS)

Kashkovsky, Alexander V.; Shershnev, Anton A.; Vashchenkov, Pavel V.

2017-10-01

The numerical code for solving the Boltzmann equation on the hybrid computational cluster using the Direct Simulation Monte Carlo (DSMC) method showed that on Tesla K40 accelerators computational performance drops dramatically with increase of percentage of occupied GPU memory. Testing revealed that memory access time increases tens of times after certain critical percentage of memory is occupied. Moreover, it seems to be the common problem of all NVidia's GPUs arising from its architecture. Few modifications of the numerical algorithm were suggested to overcome this problem. One of them, based on the splitting the memory into "virtual" blocks, resulted in 2.5 times speed up.

Calculating lattice thermal conductivity: a synopsis

NASA Astrophysics Data System (ADS)

Fugallo, Giorgia; Colombo, Luciano

2018-04-01

We provide a tutorial introduction to the modern theoretical and computational schemes available to calculate the lattice thermal conductivity in a crystalline dielectric material. While some important topics in thermal transport will not be covered (including thermal boundary resistance, electronic thermal conduction, and thermal rectification), we aim at: (i) framing the calculation of thermal conductivity within the general non-equilibrium thermodynamics theory of transport coefficients, (ii) presenting the microscopic theory of thermal conduction based on the phonon picture and the Boltzmann transport equation, and (iii) outlining the molecular dynamics schemes to calculate heat transport. A comparative and critical addressing of the merits and drawbacks of each approach will be discussed as well.

Electron Transport Coefficients and Effective Ionization Coefficients in SF6-O2 and SF6-Air Mixtures Using Boltzmann Analysis

NASA Astrophysics Data System (ADS)

Wei, Linsheng; Xu, Min; Yuan, Dingkun; Zhang, Yafang; Hu, Zhaoji; Tan, Zhihong

2014-10-01

The electron drift velocity, electron energy distribution function (EEDF), density-normalized effective ionization coefficient and density-normalized longitudinal diffusion velocity are calculated in SF6-O2 and SF6-Air mixtures. The experimental results from a pulsed Townsend discharge are plotted for comparison with the numerical results. The reduced field strength varies from 40 Td to 500 Td (1 Townsend=10-17 V·cm2) and the SF6 concentration ranges from 10% to 100%. A Boltzmann equation associated with the two-term spherical harmonic expansion approximation is utilized to gain the swarm parameters in steady-state Townsend. Results show that the accuracy of the Boltzmann solution with a two-term expansion in calculating the electron drift velocity, electron energy distribution function, and density-normalized effective ionization coefficient is acceptable. The effective ionization coefficient presents a distinct relationship with the SF6 content in the mixtures. Moreover, the E/Ncr values in SF6-Air mixtures are higher than those in SF6-O2 mixtures and the calculated value E/Ncr in SF6-O2 and SF6-Air mixtures is lower than the measured value in SF6-N2. Parametric studies conducted on these parameters using the Boltzmann analysis offer substantial insight into the plasma physics, as well as a basis to explore the ozone generation process.

Kinetic theory of pattern formation in mixtures of microtubules and molecular motors

NASA Astrophysics Data System (ADS)

Maryshev, Ivan; Marenduzzo, Davide; Goryachev, Andrew B.; Morozov, Alexander

2018-02-01

In this study we formulate a theoretical approach, based on a Boltzmann-like kinetic equation, to describe pattern formation in two-dimensional mixtures of microtubular filaments and molecular motors. Following the previous work by Aranson and Tsimring [Phys. Rev. E 74, 031915 (2006), 10.1103/PhysRevE.74.031915] we model the motor-induced reorientation of microtubules as collision rules, and devise a semianalytical method to calculate the corresponding interaction integrals. This procedure yields an infinite hierarchy of kinetic equations that we terminate by employing a well-established closure strategy, developed in the pattern-formation community and based on a power-counting argument. We thus arrive at a closed set of coupled equations for slowly varying local density and orientation of the microtubules, and study its behavior by performing a linear stability analysis and direct numerical simulations. By comparing our method with the work of Aranson and Tsimring, we assess the validity of the assumptions required to derive their and our theories. We demonstrate that our approximation-free evaluation of the interaction integrals and our choice of a systematic closure strategy result in a rather different dynamical behavior than was previously reported. Based on our theory, we discuss the ensuing phase diagram and the patterns observed.

On the Development of a Deterministic Three-Dimensional Radiation Transport Code

NASA Technical Reports Server (NTRS)

Rockell, Candice; Tweed, John

2011-01-01

Since astronauts on future deep space missions will be exposed to dangerous radiations, there is a need to accurately model the transport of radiation through shielding materials and to estimate the received radiation dose. In response to this need a three dimensional deterministic code for space radiation transport is now under development. The new code GRNTRN is based on a Green's function solution of the Boltzmann transport equation that is constructed in the form of a Neumann series. Analytical approximations will be obtained for the first three terms of the Neumann series and the remainder will be estimated by a non-perturbative technique . This work discusses progress made to date and exhibits some computations based on the first two Neumann series terms.

Investigation of the hysteresis phenomena in steady shock reflection using kinetic and continuum methods

NASA Astrophysics Data System (ADS)

Ivanov, M.; Zeitoun, D.; Vuillon, J.; Gimelshein, S.; Markelov, G.

1996-05-01

The problem of transition of planar shock waves over straight wedges in steady flows from regular to Mach reflection and back was numerically studied by the DSMC method for solving the Boltzmann equation and finite difference method with FCT algorithm for solving the Euler equations. It is shown that the transition from regular to Mach reflection takes place in accordance with detachment criterion while the opposite transition occurs at smaller angles. The hysteresis effect was observed at increasing and decreasing shock wave angle.

Relativistic Kinetic Theory

NASA Astrophysics Data System (ADS)

Vereshchagin, Gregory V.; Aksenov, Alexey G.

2017-02-01

Preface; Acknowledgements; Acronyms and definitions; Introduction; Part I. Theoretical Foundations: 1. Basic concepts; 2. Kinetic equation; 3. Averaging; 4. Conservation laws and equilibrium; 5. Relativistic BBGKY hierarchy; 6. Basic parameters in gases and plasmas; Part II. Numerical Methods: 7. The basics of computational physics; 8. Direct integration of Boltzmann equations; 9. Multidimensional hydrodynamics; Part III. Applications: 10. Wave dispersion in relativistic plasma; 11. Thermalization in relativistic plasma; 12. Kinetics of particles in strong fields; 13. Compton scattering in astrophysics and cosmology; 14. Self-gravitating systems; 15. Neutrinos, gravitational collapse and supernovae; Appendices; Bibliography; Index.

Generalized Pearson distributions for charged particles interacting with an electric and/or a magnetic field

NASA Astrophysics Data System (ADS)

Rossani, A.; Scarfone, A. M.

2009-06-01

The linear Boltzmann equation for elastic and/or inelastic scattering is applied to derive the distribution function of a spatially homogeneous system of charged particles spreading in a host medium of two-level atoms and subjected to external electric and/or magnetic fields. We construct a Fokker-Planck approximation to the kinetic equations and derive the most general class of distributions for the given problem by discussing in detail some physically meaningful cases. The equivalence with the transport theory of electrons in a phonon background is also discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bogatskaya, A. V., E-mail: annabogatskaya@gmail.com; Volkova, E. A.; Popov, A. M.

The time evolution of a nonequilibrium plasma channel created in a noble gas by a high-power femtosecond KrF laser pulse is investigated. It is shown that such a channel possesses specific electrodynamic properties and can be used as a waveguide for efficient transportation and amplification of microwave pulses. The propagation of microwave radiation in a plasma waveguide is analyzed by self-consistently solving (i) the Boltzmann kinetic equation for the electron energy distribution function at different spatial points and (ii) the wave equation in the parabolic approximation for a microwave pulse transported along the plasma channel.

Ultrasonic waves in classical gases

NASA Astrophysics Data System (ADS)

Magner, A. G.; Gorenstein, M. I.; Grygoriev, U. V.

2017-12-01

The velocity and absorption coefficient for the plane sound waves in a classical gas are obtained by solving the Boltzmann kinetic equation, which describes the reaction of the single-particle distribution function to a periodic external field. Within the linear response theory, the nonperturbative dispersion equation valid for all sound frequencies is derived and solved numerically. The results are in agreement with the approximate analytical solutions found for both the frequent- and rare-collision regimes. These results are also in qualitative agreement with the experimental data for ultrasonic waves in dilute gases.

Electrodiffusion: a continuum modeling framework for biomolecular systems with realistic spatiotemporal resolution.

PubMed

Lu, Benzhuo; Zhou, Y C; Huber, Gary A; Bond, Stephen D; Holst, Michael J; McCammon, J Andrew

2007-10-07

A computational framework is presented for the continuum modeling of cellular biomolecular diffusion influenced by electrostatic driving forces. This framework is developed from a combination of state-of-the-art numerical methods, geometric meshing, and computer visualization tools. In particular, a hybrid of (adaptive) finite element and boundary element methods is adopted to solve the Smoluchowski equation (SE), the Poisson equation (PE), and the Poisson-Nernst-Planck equation (PNPE) in order to describe electrodiffusion processes. The finite element method is used because of its flexibility in modeling irregular geometries and complex boundary conditions. The boundary element method is used due to the convenience of treating the singularities in the source charge distribution and its accurate solution to electrostatic problems on molecular boundaries. Nonsteady-state diffusion can be studied using this framework, with the electric field computed using the densities of charged small molecules and mobile ions in the solvent. A solution for mesh generation for biomolecular systems is supplied, which is an essential component for the finite element and boundary element computations. The uncoupled Smoluchowski equation and Poisson-Boltzmann equation are considered as special cases of the PNPE in the numerical algorithm, and therefore can be solved in this framework as well. Two types of computations are reported in the results: stationary PNPE and time-dependent SE or Nernst-Planck equations solutions. A biological application of the first type is the ionic density distribution around a fragment of DNA determined by the equilibrium PNPE. The stationary PNPE with nonzero flux is also studied for a simple model system, and leads to an observation that the interference on electrostatic field of the substrate charges strongly affects the reaction rate coefficient. The second is a time-dependent diffusion process: the consumption of the neurotransmitter acetylcholine by acetylcholinesterase, determined by the SE and a single uncoupled solution of the Poisson-Boltzmann equation. The electrostatic effects, counterion compensation, spatiotemporal distribution, and diffusion-controlled reaction kinetics are analyzed and different methods are compared.

A fast Laplace solver approach to pore scale permeability

NASA Astrophysics Data System (ADS)

Arns, Christoph; Adler, Pierre

2017-04-01

The permeability of a porous medium can be derived by solving the Stokes equations in the pore space with no slip at the walls. The resulting velocity averaged over the pore volume yields the permeability KS by application of the Darcy law. The Stokes equations can be solved by a number of different techniques such as finite differences, finite volume, Lattice Boltzmann, but whatever the technique it remains a heavy task since there are four unknowns at each node (the three velocity components and the pressure) which necessitate the solution of four equations (the projection of Newton's law on each axis and mass conservation). By comparison, the Laplace equation is scalar with a single unknown at each node. The objective of this work is to replace the Stokes equations by an elliptical equation with a space dependent permeability. More precisely, the local permeability k is supposed to be proportional to (r-alpha)**2 where r is the distance of the voxel to the closest wall, and alpha a constant; k is zero in the solid phase. The elliptical equation is div(k gradp)=0. A macroscopic pressure gradient is assumed to be exerted on the medium and again the resulting velocity averaged over space yields a permeability K_L. In order to validate this method, systematic calculations have been performed. First, elementary shapes (plane channel, circular pipe, rectangular channels) were studied for which flow occurs along parallel lines in which case KL is the arithmetic average of the k's. KL was calculated for various discretizations of the pore space and various values of alpha. For alpha=0.5, the agreement with the exact analytical value of KS is excellent for the plane and rectangular channels while it is only approximate for circular pipes. Second, the permeability KL of channels with sinusoidal walls was calculated and compared with analytical results and numerical ones provided by a Lattice Boltzmann algorithm. Generally speaking, the discrepancy does not exceed 25% when alpha=0.5. Third, the most important test was performed on two types of real media that were used for previous studies. A fracture network measured by FIB/SEM in a low permeability sandstone was used for that purpose; the two dimensionless permeabilities KS and KL are equal to 9.3d-3 and 8.5d-3. Similar calculations were performed on 256 samples of Fontainebleau sandstones and the agreement was in general excellent, except may be for very low permeabilities. To conclude, the Laplace solver is significantly more stable than the lattice Boltzmann approach, uses less memory, and is significantly faster. Permeabilities are in excellent agreement over a wide range of porosities.

Spectrum of spin waves in cold polarized gases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andreeva, T. L., E-mail: phdocandreeva@yandex.ru

2017-02-15

The spin dynamics of cold polarized gases are investigated using the Boltzmann equation. The dispersion relation for spin waves (transverse component of the magnetic moment) and the spin diffusion coefficient of the longitudinal component of the magnetic moment are calculated without using fitting parameters. The spin wave frequency and the diffusion coefficient for rubidium atoms are estimated numerically.

Regularized lattice Bhatnagar-Gross-Krook model for two- and three-dimensional cavity flow simulations.

PubMed

Montessori, A; Falcucci, G; Prestininzi, P; La Rocca, M; Succi, S

2014-05-01

We investigate the accuracy and performance of the regularized version of the single-relaxation-time lattice Boltzmann equation for the case of two- and three-dimensional lid-driven cavities. The regularized version is shown to provide a significant gain in stability over the standard single-relaxation time, at a moderate computational overhead.

VUV Emission of Microwave Driven Argon Plasma Source

NASA Astrophysics Data System (ADS)

Henriques, Julio; Espinho, Susana; Felizardo, Edgar; Tatarova, Elena; Dias, Francisco; Ferreira, Carlos

2013-09-01

An experimental and kinetic modeling investigation of a low-pressure (0.1-1.2 mbar), surface wave (2.45 GHz) induced Ar plasma as a source vacuum ultraviolet (VUV) light is presented, using visible and VUV optical spectroscopy. The electron density and the relative VUV emission intensities of excited Ar atoms (at 104.8 nm and 106.6 nm) and ions (at 92.0 nm and 93.2 nm) were determined as a function of the microwave power and pressure. The experimental results were analyzed using a 2D self-consistent theoretical model based on a set of coupled equations including the electron Boltzmann equation, the rate balance equations for the most important electronic excited species and for charged particles, the gas thermal balance equation, and the wave electrodynamics. The principal collisional and radiative processes for neutral Ar(3p54s) and Ar(3p54p) and ionized Ar(3s3p6 2S1/2) levels are accounted for. Model predictions are in good agreement with the experimental measurements. This study was funded by the Foundation for Science and Technology, Portuguese Ministry of Education and Science, under the research contract PTDC/FIS/108411/2008.

Surface-slip equations for multicomponent nonequilibrium air flow

NASA Technical Reports Server (NTRS)

Gupta, R. N.; Scott, C. D.; Moss, J. N.

1985-01-01

Equations are presented for the surface-slip (or jump) values of species concentration, pressure, velocity, and temperature in the low-Reynolds number, high-altitude flight regime of a space vehicle. The equations are obtained from closed form solutions of the mass, momentum, and energy flux equations using the Chapman-Enskog velocity distribution function. This function represents a solution of the Boltzmann equation in the Navier-Stokes approximation. The analysis, obtained for nonequilibrium multicomponent air flow, includes the finite-rate surface catalytic recombination and changes in the internal energy during reflection from the surface. Expressions for the various slip quantities were obtained in a form which can be employed in flowfield computations. A consistent set of equations is provided for multicomponent, binary, and single species mixtures. Expression is also provided for the finite-rate, species-concentration boundary condition for a multicomponent mixture in absence of slip.

Analytical Dynamics and Nonrigid Spacecraft Simulation

NASA Technical Reports Server (NTRS)

Likins, P. W.

1974-01-01

Application to the simulation of idealized spacecraft are considered both for multiple-rigid-body models and for models consisting of combination of rigid bodies and elastic bodies, with the elastic bodies being defined either as continua, as finite-element systems, or as a collection of given modal data. Several specific examples are developed in detail by alternative methods of analytical mechanics, and results are compared to a Newton-Euler formulation. The following methods are developed from d'Alembert's principle in vector form: (1) Lagrange's form of d'Alembert's principle for independent generalized coordinates; (2) Lagrange's form of d'Alembert's principle for simply constrained systems; (3) Kane's quasi-coordinate formulation of D'Alembert's principle; (4) Lagrange's equations for independent generalized coordinates; (5) Lagrange's equations for simply constrained systems; (6) Lagrangian quasi-coordinate equations (or the Boltzmann-Hamel equations); (7) Hamilton's equations for simply constrained systems; and (8) Hamilton's equations for independent generalized coordinates.

Spatio-temporal analysis of the electron power absorption in electropositive capacitive RF plasmas based on moments of the Boltzmann equation

NASA Astrophysics Data System (ADS)

Schulze, J.; Donkó, Z.; Lafleur, T.; Wilczek, S.; Brinkmann, R. P.

2018-05-01

Power absorption by electrons from the space- and time-dependent electric field represents the basic sustaining mechanism of all radio-frequency driven plasmas. This complex phenomenon has attracted significant attention. However, most theories and models are, so far, only able to account for part of the relevant mechanisms. The aim of this work is to present an in-depth analysis of the power absorption by electrons, via the use of a moment analysis of the Boltzmann equation without any ad-hoc assumptions. This analysis, for which the input quantities are taken from kinetic, particle based simulations, allows the identification of all physical mechanisms involved and an accurate quantification of their contributions. The perfect agreement between the sum of these contributions and the simulation results verifies the completeness of the model. We study the relative importance of these mechanisms as a function of pressure, with high spatial and temporal resolution, in an electropositive argon discharge. In contrast to some widely accepted previous models we find that high space- and time-dependent ambipolar electric fields outside the sheaths play a key role for electron power absorption. This ambipolar field is time-dependent within the RF period and temporally asymmetric, i.e., the sheath expansion is not a ‘mirror image’ of the sheath collapse. We demonstrate that this time-dependence is mainly caused by a time modulation of the electron temperature resulting from the energy transfer to electrons by the ambipolar field itself during sheath expansion. We provide a theoretical proof that this ambipolar electron power absorption would vanish completely, if the electron temperature was constant in time. This mechanism of electron power absorption is based on a time modulated electron temperature, markedly different from the Hard Wall Model, of key importance for energy transfer to electrons on time average and, thus, essential for the generation of capacitively coupled plasmas.

OpenMP performance for benchmark 2D shallow water equations using LBM

NASA Astrophysics Data System (ADS)

Sabri, Khairul; Rabbani, Hasbi; Gunawan, Putu Harry

2018-03-01

Shallow water equations or commonly referred as Saint-Venant equations are used to model fluid phenomena. These equations can be solved numerically using several methods, like Lattice Boltzmann method (LBM), SIMPLE-like Method, Finite Difference Method, Godunov-type Method, and Finite Volume Method. In this paper, the shallow water equation will be approximated using LBM or known as LABSWE and will be simulated in performance of parallel programming using OpenMP. To evaluate the performance between 2 and 4 threads parallel algorithm, ten various number of grids Lx and Ly are elaborated. The results show that using OpenMP platform, the computational time for solving LABSWE can be decreased. For instance using grid sizes 1000 × 500, the speedup of 2 and 4 threads is observed 93.54 s and 333.243 s respectively.

Leptogenesis with heavy neutrino flavours: from density matrix to Boltzmann equations

NASA Astrophysics Data System (ADS)

Blanchet, Steve; Di Bari, Pasquale; Jones, David A.; Marzola, Luca

2013-01-01

Leptogenesis with heavy neutrino flavours is discussed within a density matrix formalism. We write the density matrix equation, describing the generation of the matter-antimatter asymmetry, for an arbitrary choice of the right-handed (RH) neutrino masses. For hierarchical RH neutrino masses lying in the fully flavoured regimes, this reduces to multiple-stage Boltzmann equations. In this case we recover and extend results previously derived within a quantum state collapse description. We confirm the generic existence of phantom terms. However, taking into account the effect of gauge interactions, we show that they are washed out at the production with a wash-out rate that is halved compared to that one acting on the total asymmetry. In the N1-dominated scenario they cancel without contributing to the final baryon asymmetry. In other scenarios they do not in general and they have to be taken into account. We also confirm that there is a (orthogonal) component in the asymmetry produced by the heavier RH neutrinos which completely escapes the washout from the lighter RH neutrinos and show that phantom terms additionally contribute to it. The other (parallel) component is washed out with the usual exponential factor, even for weak washout. Finally, as an illustration, we study the two RH neutrino model in the light of the above findings, showing that phantom terms can contribute to the final asymmetry also in this case.

Multi-relaxation-time lattice Boltzmann modeling of the acoustic field generated by focused transducer

NASA Astrophysics Data System (ADS)

Shan, Feng; Guo, Xiasheng; Tu, Juan; Cheng, Jianchun; Zhang, Dong

The high-intensity focused ultrasound (HIFU) has become an attractive therapeutic tool for the noninvasive tumor treatment. The ultrasonic transducer is the key component in HIFU treatment to generate the HIFU energy. The dimension of focal region generated by the transducer is closely relevant to the safety of HIFU treatment. Therefore, it is essential to numerically investigate the focal region of the transducer. Although the conventional acoustic wave equations have been used successfully to describe the acoustic field, there still exist some inherent drawbacks. In this work, we presented an axisymmetric isothermal multi-relaxation-time lattice Boltzmann method (MRT-LBM) model with the Bouzidi-Firdaouss-Lallemand (BFL) boundary condition in cylindrical coordinate system. With this model, some preliminary simulations were firstly conducted to determine a reasonable value of the relaxation parameter. Then, the validity of the model was examined by comparing the results obtained with the LBM results with the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation and the Spheroidal beam equation (SBE) for the focused transducers with different aperture angles, respectively. In addition, the influences of the aperture angle on the focal region were investigated. The proposed model in this work will provide significant references for the parameter optimization of the focused transducer for applications in the HIFU treatment or other fields, and provide new insights into the conventional acoustic numerical simulations.

Kinetic models for goods exchange in a multi-agent market

NASA Astrophysics Data System (ADS)

Brugna, Carlo; Toscani, Giuseppe

2018-06-01

In this paper we introduce a system of kinetic equations describing an exchange market consisting of two populations of agents (dealers and speculators) expressing the same preferences for two goods, but applying different strategies in their exchanges. Similarly to the model proposed in Toscani et al. (2013), we describe the trading of the goods by means of some fundamental rules in price theory, in particular by using Cobb-Douglas utility functions for the exchange. The strategy of the speculators is to recover maximal utility from the trade by suitably acting on the percentage of goods which are exchanged. This microscopic description leads to a system of linear Boltzmann-type equations for the probability distributions of the goods on the two populations, in which the post-interaction variables depend from the pre-interaction ones in terms of the mean quantities of the goods present in the market. In this case, it is shown analytically that the strategy of the speculators can drive the price of the two goods towards a zone in which there is a branded utility for their group. Also, according to Toscani et al. (2013), the general system of nonlinear kinetic equations of Boltzmann type for the probability distributions of the goods on the two populations is described in details. Numerical experiments then show how the policy of speculators can modify the final price of goods in this nonlinear setting.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koshelev, A. E.

Multiple-band electronic structure and proximity to antiferromagnetic (AF) instability are the key properties of iron-based superconductors. In this paper, we explore the influence of scattering by the AF spin fluctuations on transport of multiple-band metals above the magnetic transition. A salient feature of scattering on the AF fluctuations is that it is strongly enhanced at the Fermi surface locations where the nesting is perfect (“hot spots” or “hot lines”). We review derivation of the collision integral for the Boltzmann equation due to AF-fluctuations scattering. In the paramagnetic state, the enhanced scattering rate near the hot lines leads to anomalous behaviormore » of electronic transport in magnetic field. We explore this behavior by analytically solving the Boltzmann transport equation with approximate transition rates. This approach accounts for return scattering events and is more accurate than the relaxation-time approximation. The magnetic-field dependences are characterized by two very different field scales: the lower scale is set by the hot-spot width and the higher scale is set by the total scattering amplitude. A conventional magnetotransport behavior is limited to magnetic fields below the lower scale. In the wide range in-between these two scales, the longitudinal conductivity has linear dependence on the magnetic field and the Hall conductivity has quadratic dependence. The linear dependence of the diagonal component reflects growth of the Fermi-surface area affected by the hot spots proportional to the magnetic field. Finally, we discuss applicability of this theoretical framework for describing of anomalous magnetotransport properties in different iron pnictides and chalcogenides in the paramagnetic state.« less

Lattice Boltzmann for Simulation of Gases Mixture in Fruit Storage Chambers

NASA Astrophysics Data System (ADS)

Fabero, J. C.; Barreiro, P.; Casasús, L.

2003-04-01

Fluid Dynamics can be modelled through the Navier-Stokes equations. This description corresponds to a macroscopic definition of the fluid motion phenomena. During the past 20 year new simulation procedures are emerging from Statistical Physics and Computer Science domains. One of them is the Lattice Gas Cellular Automata (LGCA) method. This approach, which is considered to be a microscopic description of the world, in spite of its intuitiveness and numerical efficiency, fails to simulate the real Navier-Stokes equations. Another classical simulation procedure for the fluid motion phenomena is the so called Lattice Boltzmann method [1]. This corresponds to a meso-scale description of the world [2]. Simulation of laminar and turbulent motions of fluids, specially when considering several gas species is still an ongoing research [3]. Nowadays, the use of Low Oxygen and Ultra Low Oxygen Controlled Atmospheres has been recognized as a reliable method to extend the storage life of fruits an vegetables. However, small spatial gradients in gas concentration during storage may generate internal disorders in the commodities. In this work, four different gases will be considered: oxygen, carbon dioxide, water vapor and ethylene. Physiological effects such as transpiration, which affects the level of water vapor, respiration, which modifies both oxygen and carbon dioxide concentrations, and ethylene emission, must be taken into account in the hole model. The numerical model, based on that proposed by Shan and Chen, is implemented, being able to consider the behavior of multiple mixable gas species. Forced air motion, needed to obtain a correct ventilation of the chamber, has also been modelled.

Modelling viscoacoustic wave propagation with the lattice Boltzmann method.

PubMed

Xia, Muming; Wang, Shucheng; Zhou, Hui; Shan, Xiaowen; Chen, Hanming; Li, Qingqing; Zhang, Qingchen

2017-08-31

In this paper, the lattice Boltzmann method (LBM) is employed to simulate wave propagation in viscous media. LBM is a kind of microscopic method for modelling waves through tracking the evolution states of a large number of discrete particles. By choosing different relaxation times in LBM experiments and using spectrum ratio method, we can reveal the relationship between the quality factor Q and the parameter τ in LBM. A two-dimensional (2D) homogeneous model and a two-layered model are tested in the numerical experiments, and the LBM results are compared against the reference solution of the viscoacoustic equations based on the Kelvin-Voigt model calculated by finite difference method (FDM). The wavefields and amplitude spectra obtained by LBM coincide with those by FDM, which demonstrates the capability of the LBM with one relaxation time. The new scheme is relatively simple and efficient to implement compared with the traditional lattice methods. In addition, through a mass of experiments, we find that the relaxation time of LBM has a quantitative relationship with Q. Such a novel scheme offers an alternative forward modelling kernel for seismic inversion and a new model to describe the underground media.

ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS: Highly Efficient Lattice Boltzmann Model for Compressible Fluids: Two-Dimensional Case

NASA Astrophysics Data System (ADS)

Chen, Feng; Xu, Ai-Guo; Zhang, Guang-Cai; Gan, Yan-Biao; Cheng, Tao; Li, Ying-Jun

2009-10-01

We present a highly efficient lattice Boltzmann model for simulating compressible flows. This model is based on the combination of an appropriate finite difference scheme, a 16-discrete-velocity model [Kataoka and Tsutahara, Phys. Rev. E 69 (2004) 035701(R)] and reasonable dispersion and dissipation terms. The dispersion term effectively reduces the oscillation at the discontinuity and enhances numerical precision. The dissipation term makes the new model more easily meet with the von Neumann stability condition. This model works for both high-speed and low-speed flows with arbitrary specific-heat-ratio. With the new model simulation results for the well-known benchmark problems get a high accuracy compared with the analytic or experimental ones. The used benchmark tests include (i) Shock tubes such as the Sod, Lax, Sjogreen, Colella explosion wave, and collision of two strong shocks, (ii) Regular and Mach shock reflections, and (iii) Shock wave reaction on cylindrical bubble problems. With a more realistic equation of state or free-energy functional, the new model has the potential tostudy the complex procedure of shock wave reaction on porous materials.

X-Ray Micro-CT Observations of Hydrate Pore Habit and Lattice Boltzmann Simulations on Permeability Evolution in Hydrate Bearing Sediments (HBS)

NASA Astrophysics Data System (ADS)

Chen, X.; Espinoza, N.; Verma, R.; Prodanovic, M.

2017-12-01

We use X-ray micro-computed tomography (μCT) to observe xenon hydrate growth. During xenon hydrate formation in a single pore and a sandpack, we observe heterogeneous (patchy) hydrate distribution at both pore (10 μm) and core scales (10 cm). These results present similarities with earlier observations on naturally occurring and synthetic hydrate-bearing sediment (HBS). Based on image analyses of xenon hydrate in the single pore, we find that, under the quasi-isothermal condition, the xenon volumetric growth rate versus overpressurization curve fits an Arrhenius type equation. Using the μCT images of HBS, we are able to calculate the permeability of HBS using a lattice Boltzmann method. We find the reduced permeability versus hydrate saturation curve fits a simple Corey-type model as suggested by earlier studies. However, patchy distribution of hydrate does not permit a straightforward interpretation of the saturation exponent. This work provides fundamental observations of hydrate growth and pore habit in sediments and how hydrate habit affects the hydraulic conductivity of HBS. Further implications can be extended to the strength, seismic velocities and electrical properties of HBS.

Different Scalable Implementations of Collision and Streaming for Optimal Computational Performance of Lattice Boltzmann Simulations

NASA Astrophysics Data System (ADS)

Geneva, Nicholas; Wang, Lian-Ping

2015-11-01

In the past 25 years, the mesoscopic lattice Boltzmann method (LBM) has become an increasingly popular approach to simulate incompressible flows including turbulent flows. While LBM solves more solution variables compared to the conventional CFD approach based on the macroscopic Navier-Stokes equation, it also offers opportunities for more efficient parallelization. In this talk we will describe several different algorithms that have been developed over the past 10 plus years, which can be used to represent the two core steps of LBM, collision and streaming, more effectively than standard approaches. The application of these algorithms spans LBM simulations ranging from basic channel to particle laden flows. We will cover the essential detail on the implementation of each algorithm for simple 2D flows, to the challenges one faces when using a given algorithm for more complex simulations. The key is to explore the best use of data structure and cache memory. Two basic data structures will be discussed and the importance of effective data storage to maximize a CPU's cache will be addressed. The performance of a 3D turbulent channel flow simulation using these different algorithms and data structures will be compared along with important hardware related issues.

Electronegative nonlinear oscillating modes in plasmas

NASA Astrophysics Data System (ADS)

Panguetna, Chérif Souleman; Tabi, Conrad Bertrand; Kofané, Timoléon Crépin

2018-02-01

The emergence of nonlinear modulated waves is addressed in an unmagnetized electronegative plasma made of Boltzmann electrons, Boltzmann negative ions and cold mobile positive ions. The reductive perturbation method is used to reduce the dynamics of the whole system to a cubic nonlinear Schrödinger equation, whose the nonlinear and dispersion coefficients, P and Q, are function of the negative ion parameters, namely the negative ion concentration ratio (α) and the electron-to-negative ion temperature ratio (σn). It is observed that these parameters importantly affect the formation of modulated ion-acoustic waves, either as exact solutions or via the activation of modulational instability. Especially, the theory of modulational instability is used to show the correlation between the parametric analysis and the formation of modulated solitons, obtained here as bright envelopes and kink-wave solitons.

Fluctuating Navier-Stokes equations for inelastic hard spheres or disks.

PubMed

Brey, J Javier; Maynar, P; de Soria, M I García

2011-04-01

Starting from the fluctuating Boltzmann equation for smooth inelastic hard spheres or disks, closed equations for the fluctuating hydrodynamic fields to Navier-Stokes order are derived. This requires deriving constitutive relations for both the fluctuating fluxes and the correlations of the random forces. The former are identified as having the same form as the macroscopic average fluxes and involving the same transport coefficients. On the other hand, the random force terms exhibit two peculiarities as compared with their elastic limit for molecular systems. First, they are not white but have some finite relaxation time. Second, their amplitude is not determined by the macroscopic transport coefficients but involves new coefficients. ©2011 American Physical Society

Renormalization of the fragmentation equation: Exact self-similar solutions and turbulent cascades

NASA Astrophysics Data System (ADS)

Saveliev, V. L.; Gorokhovski, M. A.

2012-12-01

Using an approach developed earlier for renormalization of the Boltzmann collision integral [Saveliev and Nanbu, Phys. Rev. E1539-375510.1103/PhysRevE.65.051205 65, 051205 (2002)], we derive an exact divergence form for the fragmentation operator. Then we reduce the fragmentation equation to the continuity equation in size space, with the flux given explicitly. This allows us to obtain self-similar solutions and to find the integral of motion for these solutions (we call it the bare flux). We show how these solutions can be applied as a description of cascade processes in three- and two-dimensional turbulence. We also suggested an empirical cascade model of impact fragmentation of brittle materials.