Related papers: Thermostat for non-equilibrium multiparticle colli…
We present a reduction-consistent and thermodynamically consistent formulation and an associated numerical algorithm for simulating the dynamics of an isothermal mixture consisting of $N$ ($N\geqslant 2$) immiscible incompressible fluids…
According to the dynamic van der Waals theory, we propose a thermodynamically consistent model for non-isothermal compressible two-phase flows with contact line motion. In this model, fluid temperature is treated as a primary variable,…
This paper presents a novel methodology for the direct numerical modeling and simulation of turbulent flows. The kinetic model equation is firstly extended to turbulent flow with the account of coupled evolution of kinetic, thermal, and…
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…
We analyze the dynamics of a Brownian gas in contact with a heat bath in which large temperature fluctuations occur. There are two distinct time scales present, one describes the decay of the fluctuations in the temperature and the other…
For increasingly rarefied flowfields, the Navier-Stokes (NS) equations lose accuracy partially due to the single temperature approximation. To overcome this barrier, a continuum multi-temperature model based on the Bhatnagar-Gross-Krook…
In this work we discuss the coupling of two mesoscopic approaches for fluid dynamics, namely the lattice Boltzmann method (LB) and the multiparticle collision dynamics (MPCD) \cite{kapral2008multiparticle} to design a new class of flexible…
Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
We develop a method for simulating colloidal suspensions using multiparticle collision dynamics (MPCD) with a discrete particle model represented as a rigid body. The key steps for incorporating the rigid-body constraints are to thermalize…
We use extensive computer simulations to probe local thermodynamic equilibrium (LTE) in a quintessential model fluid, the two-dimensional hard-disks system. We show that macroscopic LTE is a property much stronger than previously…
Thermo-elasticity couples the deformation of an elastic (solid) body to its temperature and vice-versa. It is a solid-like property. Highlighting such property in liquids is a paradigm shift: it requires long-range collective interactions…
Multiparticle collision dynamics is a modern coarse-grained simulation technique to treat the hydrodynamics of Newtonian fluids by solving the Navier-Stokes equations. Naturally, it also includes thermal noise. Initially it has been applied…
The multi-scale flow mechanism is crucial for force and heat loaded on near-space and reentry vehicles, the control of spacecraft by thrusters, the propelling and cooling of MEMS, etc. Since the continuum flow and rarefied flow often exist…
Bayesian data analysis is widely used across many disciplines, and representative examples in materials science include spectral analysis and sparse modeling. In such applications, the underlying models often become complex and yield…
We present the nonequilibrium implementation of the two-particle self-consistent (TPSC) approach, which has been shown to provide a reliable equilibrium description of interacting lattice systems in the weak- and intermediate-correlation…
We develop and fully characterize a meshfree Lagrangian (particle) model for continuum-based numerical modeling of dry and submerged granular flows. The multiphase system of the granular material and the ambient fluid is treated as a…
A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. The methodology consists of atomistic, moderately…
We investigate hydrodynamic noise in a dilute granular gas during the homogeneous cooling state, by means of a proper application of the Direct Simulation Monte Carlo (DSMC) algorithm. The DSMC includes a source of randomization which is…
In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model (A. H\"uller and M. Pleimling, Int. Journal of Modern Physics C, 13, 947 (2002),…