Bulk viscosity of the Lennard-Jones system at the triple point by dynamical nonequilibrium molecular dynamics.
Nonequilibrium molecular dynamics (NEMD) calculations of the bulk viscosity of the triple point Lennard-Jones fluid are performed with the aim of investigating the origin of the observed disagreement between Green-Kubo estimates and previous NEMD data. We show that a careful application of the Doll's perturbation field, the dynamical NEMD method, the instantaneous form of the perturbation and the "subtraction technique" provides a NEMD estimate of the bulk viscosity at zero field in full agreement with the value obtained by the Green-Kubo formula. As previously reported for the shear viscosity, we find that the bulk viscosity exhibits a large linear regime with the field intensity.
Department of Physics, University of Cagliari, Cittadella Universitaria, I-09042 Monserrato Ca, Italy. pierluca.palla@dsf.unica.it
Pier Luca
PL
Palla
Carlo
C
Pierleoni
Giovanni
G
Ciccotti