Related papers: Direct Boltzmann inversion method from particle co…
A previously proposed [X. Shan and H. Chen, Phys. Rev. E {\bf 47}, 1815, (1993)] lattice Boltzmann model for simulating fluids with multiple components and interparticle forces is described in detail. Macroscopic equations governing the…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
We analyze general enough models of repeated indirect measurements in which a quantum system interacts repeatedly with randomly chosen probes on which Von Neumann direct measurements are performed. We prove, under suitable hypotheses, that…
We consider stochastic systems of interacting particles or agents, with dynamics determined by an interaction kernel which only depends on pairwise distances. We study the problem of inferring this interaction kernel from observations of…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
The general approach for describing systems with Bose-Einstein condensate, where atoms interact through nonlocal pair potentials, is presented. A special attention is paid to nonintegrable potentials, such as the dipolar interaction…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
Wereportonanewmultiscalemethodapproachforthestudyofsystemswith wide separation of short-range forces acting on short time scales and long-range forces acting on much slower scales. We consider the case of the Poisson-Boltzmann equation that…
In this paper, we propose an operator-inference-based reduction approach for contact problems, leveraging snapshots from simulations without active contact. Contact problems are solved using adjoint methods, by switching to the dual system,…
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the electric field on the solute-solvent interface that is exact…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
This paper presents a novel particle method to compute strongly coupled incompressible fluid and rigid bodies. The method adopts a velocity-based formulation and utilizes the linear complementarity problem for the incompressibility…
We propose an entropic Fourier method for the numerical discretization of the Boltzmann collision operator. The method, which is obtained by modifying a Fourier Galerkin method to match the form of the discrete velocity method, can be…
The design of particle simulation methods for collisional plasma physics has always represented a challenge due to the unbounded total collisional cross section, which prevents a natural extension of the classical Direct Simulation Monte…
This paper describes a new Monte Carlo method based on a novel stochastic potential switching algorithm. This algorithm enables the equilibrium properties of a system with potential $V$ to be computed using a Monte Carlo simulation for a…
A systematic derivation of Boltzmann equation is presented in the framework of closed-time-path formalism. Introducing a new type of probe, the expectation value of number operator is calculated as a functional of source. Then solving for…
The lattice Boltzmann method can be used to simulate flow through porous media with full geometrical resolution. With such a direct numerical simulation, it becomes possible to study fundamental effects which are difficult to assess either…
In this paper, a Burnett-level discrete Boltzmann model (DBM) is proposed for the compressible flow in a force field, and a discrete velocity set with 25 velocities is constructed for the DBM, featuring good spatial symmetry. In the…
In this paper we propose a novel approach to construct macroscopic balance equations and constitutive equations describing various irreversible phenomena. It is based on the general principles of non-equilibrium thermodynamics and consists…