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]
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|Source:||International Journal of Thermophysics|
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