相关论文: Control-volume representation of molecular dynamic…
We present a moving control volume (CV) approach to computing hydrodynamic forces and torques on complex geometries. The method requires surface and volumetric integrals over a simple and regular Cartesian box that moves with an arbitrary…
The geometric nature of Euler fluids has been clearly identified and extensively studied over the years, culminating with Lagrangian and Hamiltonian descriptions of fluid dynamics where the configuration space is defined as the…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
Computer simulation of the time evolution in a classical system is a standard numerical method, used in numerous scientific articles in Natural Science. Almost all the simulations are performed by discrete Molecular Dynamics (MD). The…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
At the heart of any method for computational fluid dynamics lies the question of how the simulated fluid should be discretized. Traditionally, a fixed Eulerian mesh is often employed for this purpose, which in modern schemes may also be…
Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analyzing multiscale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD)…
This article introduces a representation of dynamic meshes, adapted to some numerical simulations that require controlling the volume of objects with free boundaries, such as incompressible fluid simulation, some astrophysical simulations…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
The Dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian Dynamics or Molecular Dynamics simulation, DMC is…
Molecular dynamics has been widely used to numerically solve equation of motion of classical many-particle system. It can be used to simulate many systems including biophysics, whose complexity level is determined by the involved elements.…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
In this paper, authors focus effort on improving the conventional discrete velocity method (DVM) into a multiscale scheme in finite volume framework for gas flow in all flow regimes. Unlike the typical multiscale kinetic methods unified…
Most approaches in Lagrangian fluid dynamics simulations proceed from the definition of particle volumes, from which discrete versions of the spatial differential operators are derived. Recently, Gallou\"et and M\'erigot [1] simultaneously…
In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…
By one of the most fundamental principles in physics, a dynamical system will exhibit those motions which extremise an action functional. This leads to the formation of the Euler-Lagrange equations, which serve as a model of how the system…
The equations of Lagrangian, ideal, one-dimensional (1D), compressible gas dynamics are written in a multi-symplectic form using the Lagrangian mass coordinate $m$ and time $t$ as independent variables, and in which the Eulerian position of…
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
In the manuscript we have derived the flux-form atmospheric governing equations in the general curvilinear coordinate system which is used by a high-order nonhydrostatic multi-moment constrained finite volume (MCV) dynamical core, and given…