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Nonequilibrium molecular dynamics simulations of heat flow in one-dimensional lattices

Zhang, Fei; Isbister, Dennis J; Evans, Denis


We study the use of the Evans nonequilibrium molecular dynamics (NEMD) heat flow algorithm for the computation of the heat conductivity in one-dimensional lattices. For the well-known Fermi-Pasta-Ulam model, it is shown that when the heat field strength is greater than a certain critical value (which depends on the system size) solitons can be generated in molecular dynamics simulations starting from random initial conditions. Such solitons are stable and travel with supersonic speeds. For...[Show more]

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
Source: Physical Review E


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