Laboratoire de Physique des Interfaces et des Couches Minces

CNRS - École polytechnique - Institut Polytechnique de Paris

Molecular Dynamics Simulations

Introduction The first Molecular Dynamics (MD) simulations appeared nearly at the same time as the first computers. With this technique the motion of atoms and molecules under predefined conditions, such as temperature, pressure, stress, external forces, etc. is simulated. MD simulations can therefore be used to study dynamical processes at the nanoscale and to calculate […]