Related papers: Molecular dynamics lattice gas equilibrium distrib…
Soft particles at fluid interfaces play an important role in many aspects of our daily life, such as the food industry, paints and coatings, and medical applications. Analytical methods are not capable of describing the emergent effects of…
We present a kinetic description of Bose-Einstein condensation for particle systems being out of thermal equilibrium, which may happen for gluons produced in the early stage of ultra-relativistic heavy-ion collisions. The dynamics of bosons…
We propose a new macroscopic model derived from the classical nonlinear Boltzmann equation. A set of partial differential equations is obtained easily. The unknowns depend on the time and space coordinates, and are related to the…
The linear Boltzmann equation describes the macroscopic transport of a gas of non-interacting point particles in low-density matter. It has wide-ranging applications, including neutron transport, radiative transfer, semiconductors and ocean…
We present the speedup from a novel parallel implementation of the multicanonical method on the example of a lattice gas in two and three dimensions. In this approach, all cores perform independent equilibrium runs with identical weights,…
Efficient sampling from the Boltzmann distribution given its energy function is a key challenge for modeling complex physical systems such as molecules. Boltzmann Generators address this problem by leveraging continuous normalizing flows to…
We consider numerical methods for thermodynamic sampling, i.e. computing sequences of points distributed according to the Gibbs-Boltzmann distribution, using Langevin dynamics and overdamped Langevin dynamics (Brownian dynamics). A wide…
Most meso-scale simulation methods assume Gaussian distributions of velocity-like quantities. These quantities are not true velocities, however, but rather time-averaged velocities or displacements of particles. We show that there is a…
In this paper, a lattice Boltzmann (LB) model with double distribution functions is proposed for two-phase flow in porous media where one distribution function is used for pressure governed by the Poisson equation, and the other is applied…
We present a further theoretical extension to the kinetic theory based formulation of the lattice Boltzmann method of Shan et al (2006). In addition to the higher order projection of the equilibrium distribution function and a sufficiently…
We consider the mass heterogeneity in a gas of polydisperse hard particles as a key to optimizing a dynamical property: the kinetic relaxation rate. Using the framework of the Boltzmann equation, we study the long time approach of a…
A modified lattice Boltzmann model with a stochastic relaxation mechanism mimicking "virtual'' collisions between free-streaming particles and solid walls is introduced. This modified scheme permits to compute plane channel flows in…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…
We develop a lattice gas model for the nonequilibrium dynamics of microemulsions. Our model is based on the immiscible lattice gas of Rothman and Keller, which we reformulate using a microscopic, particulate description so as to permit…
In this article, we propose a generalized model for nonequilibrium vibrational energy distribution functions. The model can be used, in place of equilibrium (Boltzmann) distribution functions, when deriving reaction rate constants for…
The aim of this paper is to compare results from lattice-Boltzmann and Brownian dynamics simulations of linear chain molecules. We have systematically varied the parameters that may affect the accuracy of the lattice-Boltzmann simulations,…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
A hybrid lattice Boltzmann method (LBM) for binary mixtures based on the free-energy approach is proposed. Non-ideal terms of the pressure tensor are included as a body force in the LBM kinetic equations, used to simulate the continuity and…
Ultracold polar molecules provide an excellent platform to study quantum many-body spin dynamics, which has become accessible in the recently realized low entropy quantum gas of polar molecules in an optical lattice. To obtain a detailed…
A novel discretization approach for the Bhatnager-Gross-Krook (BGK) kinetic equation is proposed. An hierarchy of LB models starting from $D1Q3$ model with increasing number of velocities converging to BGK model is derived. The method…