Non-equilibrium molecular dynamics simulation of the shear viscosity of liquid methanol: adaptation of the Ewald sum to Lees-Edwards boundary conditions

摘要

The Ewald sum method is commonly used in equilibrium simulations of polar fluids to enhance convergence of long-range Coulombic forces within modest-sized cubic simulation cells. In this work, we derive a form of the standard Ewald sum technique for use with non- equilibrium molecular dynamics (NEMD) simulations of viscosity that make use of the Lees- Edwards boundary conditions. This generalized Ewald sum can be used for any parallelepiped Simulation cell.