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Nonequilibrium molecular dynamics studies of heat flow in one-dimensional systems

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


A nonequilibrium molecular dynamics (NEMD) heat flow algorithm is used to compute the heat conductivity of one-dimensional (1D) lattices. For the well-known Fermi-Pasta-Ulam (FPU) lattice, it is shown that for heat field strengths higher than a certain critical value, a stable solitary wave (soliton) can emerge spontaneously in molecular dynamics simulations. For lower field strengths the dynamics of the system are mostly chaotic; heat conductivity obtained via the NEMD algorithm increases...[Show more]

CollectionsANU Research Publications
Date published: 2001
Type: Journal article
Source: International Journal of Thermophysics
DOI: 10.1023/A:1006711820344


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