Molecular Dynamics Simulations

Abstract

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 discussed, and the basic MD algorithms are described. The sampling of intensive variables (temperature T, pressure p) in runs carried out in the microcanonical (NVE) ensemble (N= particle number, V = volume, E = energy) is discussed, as well as the realization of other ensembles (e.g. the NVT ensemble). For a typical application example, molten SiO2, the estimation of various transport coefficients (self-diffusion constants, viscosity, thermal conductivity) is discussed. As an example of Non-Equilibrium Molecular Dynamics (NEMD), a study of a glass-forming polymer melt under shear is mentioned.

38 pages, 11 figures, to appear in J. Phys.: Condens. Matter

References in corpus (11)

• Statistical Physics of Vehicular Traffic and Some Related Systems
• Cooling rate effects in amorphous Silica: A Computer Simulation Study
• Static and Dynamic Properties of a Viscous Silica Melt Molecular Dynamics Computer Simulations
• Nonequilibrium dynamics and fluctuation-dissipation relation in a sheared fluid
• Molecular Dynamics Simulations of the Thermal Glass Transition in Polymer Melts: Alpha-Relaxation Behaviour
• High Frequency Dynamics of Amorphous Silica
• Spinodal Decomposition in a Binary Polymer Mixture: Dynamic Self Consistent Field Theory and Monte Carlo Simulations
• Frequency dependent specific heat of viscous silica
• Elastic Constants of Quantum Solids by Path Integral Simulations
• Simulation of Material Properties Below the Debye Temperature: A Path-Integral Molecular Dynamics Case Study of Quartz
• Amorphous silica between confining walls and under shear: a computer simulation study

Cited by in corpus (20)

• Molecular dynamics simulations of glassy polymers
• Ab-Initio Molecular Dynamics
• Large-Scale Simulations of the Two-Dimensional Melting of Hard Disks
• The Influence of Chemical Short Range Order on Atomic Diffusion in Al-Ni Melts
• Microcanonical quantum fluctuation theorems
• GPTFF: A high-accuracy out-of-the-box universal AI force field for arbitrary inorganic materials
• Spinodal Decomposition in Thin Films: Molecular Dynamics Simulations of a Binary Lennard-Jones Fluid Mixture
• Dynamic heterogeneities and non-Gaussian behavior in two-dimensional randomly confined colloidal fluids
• Crowding of interacting fluid particles in porous media through molecular dynamics: breakdown of universality for soft interactions
• Nonmonotonous classical magneto-conductivity of a two-dimensional electron gas in a disordered array of obstacles
• Steepest-Entropy-Ascent Quantum Thermodynamics Models in Materials Science
• Hamiltonian dynamics of homopolymer chain models
• Equilibrium phases and domain growth kinetics of calamitic liquid crystals
• Determining the chemical potential via universal density functional learning
• Predicting Lung Cancer's Metastats' Locations Using Bioclinical Model
• One-dimensional moving window atomistic framework to model long-time shock wave propagation
• FaVAD: A software workflow for characterisation and visualizing of defects in crystalline structures
• Structure and transport properties of amorphous aluminium silicates: computer simulation studies
• Liquid-vapor critical behavior of the TIP4P/2005 water model: effects of NaCl solutes and hydrophobic confinement
• Non-Equilibrium Molecular Dynamics Simulation of Poiseuille Flow in a Carbon Nanochannel