Related papers: Molecular dynamics lattice gas equilibrium distrib…
A double-distribution-function based lattice Boltzmann method (DDF-LBM) is proposed for the simulation of polyatomic gases in the supersonic regime. The model relies on an extended equilibrium state that is constructed to reproduce the…
Sampling molecular conformations from the Boltzmann distribution is essential for computational chemistry, but iterative diffusion methods are prohibitively slow. Drifting Models offer one-step generation, yet their equilibrium matches the…
A thermal lattice Boltzmann model is constructed on the basis of the ellipsoidal statistical Bhatnagar-Gross-Krook (ES-BGK) collision operator via the Hermite moment representation. The resulting lattice ES-BGK model uses a single…
Kinetic theory describes a dilute monatomic gas using a distribution function $f(q,p,t)$, the expected phase-space density of particles. The distribution function evolves according to the collisionless Boltzmann equation in the high Knudsen…
The ensemble average of physical properties of molecules is closely related to the distribution of molecular conformations, and sampling such distributions is a fundamental challenge in physics and chemistry. Traditional methods like…
This review describes quantum systems of bosonic particles moving on a lattice. These models are relevant in statistical physics, and have natural ties with probability theory. The general setting is recalled and the main questions about…
In this paper, a coupling lattice Boltzmann (LB) model for simulating thermal flows on the standard D2Q9 lattice is developed in the framework of the double-distribution-function (DDF) approach in which the viscous heat dissipation and…
We derive minimal discrete models of the Boltzmann equation consistent with equilibrium thermodynamics, and which recover correct hydrodynamics in arbitrary dimensions. A simple analytical procedure of constructing the equilibrium for the…
In this article, we propose a generalized non-equilibrium chemical kinetics model from \textit{ab initio} simulation data obtained using accurate potential energy surfaces developed recently for the purpose of studying high-temperature air…
In this paper, we investigate the recently developed lattice Boltzmann model for relativistic hydrodynamics. To this purpose, we perform simulations of shock waves in quark-gluon plasma in the low and high viscosities regime, using three…
The semi-Lagrangian methods with the improved number of one-dimensional advections are proposed for a plasma hybrid model with kinetic ions and mass-less electrons. Two subsystems with mass, momentum, and energy conservation are obtained by…
A volumetric lattice Boltzmann (LB) method is developed for the particle-resolved direct numerical simulation of thermal particulate flows with conjugate heat transfer. This method is devised as a single-domain approach by applying the…
A class of variational schemes for the hydrodynamic-electrodynamic model of lossless free-electron gas in a quasineutral background is developed for high-quality simulations of surface plasmon polaritons. The Lagrangian density of lossless…
Lattice Boltzmann methods are numerical schemes derived as a kinetic approximation of an underlying lattice gas. A numerical convergence theory for nonlinear convective-diffusive lattice Boltzmann methods is established. Convergence,…
In recent works it has been demonstrated that using an appropriate rescaling, linear Boltzmann-type equations give rise to a scalar fractional diffusion equation in the limit of a small mean free path. The equilibrium distributions are…
In the present contribution, we derive from kinetic theory a unified fluid model for multicomponent plasmas by accounting for the electromagnetic field influence. We deal with a possible thermal nonequilibrium of the translational energy of…
A four-dimensional differential Euler-Lagrange equation for continuously distributed materials is derived based on the principle of least action, and instead of Lagrangian, this equation contains the Lagrangian density. This makes it…
Rooted from the gas kinetics, the lattice Boltzmann method is a powerful tool in modeling hydrodynamics. In the past decade, it has been extended to simulate the rarefied gas flow beyond the Navier-Stokes level, either by using the…
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…
In this paper, for the first time a theory is formulated that predicts velocity and spatial correlations between occupation numbers that occur in lattice gas automata violating semi-detailed balance. Starting from a coupled BBGKY hierarchy…