Nonequilibrium molecular dynamics of liquid sulfur in Couette flow

James R. Rustad, David A. Yuen, Frank J. Spera

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Previous work in nonequilibrium molecular dynamics (NEMD) has been restricted to systems subject only to pair interactions. We use methods of homogenous NEMD to investigate the nature of liquid sulfur under extreme shear using the potential model developed by Stillinger and Weber which involves explicitly three-body interaction. Simulations with up to 2048 particles have been carried out at a temperature of 1583 K and a density of 1.805 g cm -3 for shear rates between 0.005 and 1.75 in reduced units. We find that the fluid separates in sheets alternating from high to low density in planes perpendicular to the velocity gradient. No evidence is seen for the transition to the "string" phase as exhibited by two-body systems. The molecules show a tendency to align in the direction of shear. Data are presented describing the magnitude of this effect.

Original languageEnglish (US)
Pages (from-to)3662-3669
Number of pages8
JournalThe Journal of chemical physics
Volume91
Issue number6
DOIs
StatePublished - Jan 1 1989

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