Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes
نویسندگان
چکیده
منابع مشابه
Non-equilibrium Molecular Dynamics
Statistical mechanics provides a well-established link between microscopic equilibrium states and thermodynamics. If one considers systems out of equilibrium, the link between microscopic dynamical properties and nonequilibrium macroscopic states is more difficult to establish [1,2]. For systems lying near equilibrium, linear response theory provides a route to derive linear macroscopic laws an...
متن کاملNon-equilibrium Molecular Dynamics Simulation of Dense Fluid Methane
We present a non-equilibrium molecular dynamics simulation of 125 methane molecules using a variant of the isokinetic “sllod” algorithm. The shear viscosity, pressure and internal energy of methane in a dense, supercritical fluid state (temperature 285.7 K and mass density 0.288 g/cm3) are calculated and the viscosity compared with experiment, with excellent agreement: the predicted shear visco...
متن کاملDynamical Non-Equilibrium Molecular Dynamics
In this review, we discuss the Dynamical approach to Non-Equilibrium Molecular Dynamics (D-NEMD), which extends stationary NEMD to time-dependent situations, be they responses or relaxations. Based on the original Onsager regression hypothesis, implemented in the nineteen-seventies by Ciccotti, Jacucci and MacDonald, the approach permits one to separate the problem of dynamical evolution from t...
متن کاملInvestigation of Melting by Molecular Dynamics Simulation
The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...
متن کاملA Quantum Algorithm for Molecular Dynamics Simulation
Quantum computers could potentially simulate the dynamics of systems such as polyatomic molecules on a much larger scale than classical computers. We investigate a general quantum computational algorithm that simulates an arbitrary nonrelativistic, Coulombic many-body system in three dimensions. We use a simple discretized model of Schrödinger evolution and discuss detailed constructions of the...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
سال: 2015
ISSN: 0168-583X
DOI: 10.1016/j.nimb.2014.11.094