Journal
MOLECULAR SIMULATION
Volume 33, Issue 3, Pages 189-229Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020601026629
Keywords
non-equilibrium molecular dynamics; rheology; non-equilibrium statistical mechanics; shear flow; elongational flow; transport
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We provide a review of the literature for non-equilibrium molecular dynamics ( NEMD) simulations of homogeneous fluids. Our review focuses on techniques for simulations of shear and elongational flows in viscous fluids and covers the formulation and application of NEMD algorithms for atomic and molecular fluids. We provide a set of expositions that can be effectively used as guidelines to formulate the relevant equations of motion, periodic boundary conditions and thermostats. We also provide a survey of applications in a convenient tabular form as an aid to researchers who wish to use NEMD to study transport phenomena.
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