Nonequilibrium molecular dynamics studies of heat flow in one-dimensional systems
Date
2001
Authors
Zhang, Fei
Isbister, Dennis J
Evans, Denis
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Publisher
Plenum Publishing Corporation
Abstract
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 monotonically with the size of the system. It is also demonstrated that the ID nonequilibrium system may reach different steady states depending on the initial conditions.
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Keywords: Molecular simulation; Nonequilibrium system; Solitary wave; Statistical mechanics; Thermal conductivity
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Source
International Journal of Thermophysics
Type
Journal article
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2037-12-31
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