G. Arya et al., Efficient viscosity estimation from molecular dynamics simulation via momentum impulse relaxation, J CHEM PHYS, 113(6), 2000, pp. 2079-2087
A new momentum impulse relaxation method for obtaining the shear viscosity
of Newtonian fluids using molecular dynamics simulations is introduced. The
method involves the resolution of a decaying coarse-grain Gaussian velocit
y profile in a properly thermostated simulation box. This localized velocit
y profile, along with a modification of the periodic boundary conditions, a
llows computations in a periodic box with minimal phonon feedback due to pe
riodicity. The short-time decay of the small-amplitude velocity profile yie
lds shear viscosities for atomic and molecular species that are in quantita
tive agreement with those obtained using conventional techniques, but with
more than an order of magnitude reduction in computational effort. (C) 2000
American Institute of Physics. [S0021- 9606(00)51130-1].