Molecular dynamics simulation of time-irreversibility of stationary heat flux

Toshiki Mima; Kenji Yasuoka; Shuichi Nosé

doi:10.1080/08927020601067565

Molecular dynamics simulation of time-irreversibility of stationary heat flux

Toshiki Mima, Kenji Yasuoka, Shuichi Nosé

Department of Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

Molecular dynamics simulations are carried out to monitor heat flux directly, in both forward process and time-reversed process. Two weighted Nos-Hoover thermostats, whose temperatures are different independently, are attached to a Stillinger-Weber fcc crystal confined by reflective walls. With increasing temperature difference, phase-space collapse rate in the forward process decreased and the irreversibility of heat flux appeared earlier in time-reversed process. The irreversibility appeared earlier, with decreasing numbers of significant digits. Nevertheless, the values of phase-space collapse rate were almost same.

Original language	English
Pages (from-to)	109-113
Number of pages	5
Journal	Molecular Simulation
Volume	33
Issue number	1-2
DOIs	https://doi.org/10.1080/08927020601067565
Publication status	Published - 2007 Jan 1

Keywords

Chaos
Heat conduction
Molecular dynamics simulation
Nonequilibrium state
Nos-Hoover thermostat
Time reversibility

ASJC Scopus subject areas

Chemistry(all)
Information Systems
Modelling and Simulation
Chemical Engineering(all)
Materials Science(all)
Condensed Matter Physics

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abstract = "Molecular dynamics simulations are carried out to monitor heat flux directly, in both forward process and time-reversed process. Two weighted Nos-Hoover thermostats, whose temperatures are different independently, are attached to a Stillinger-Weber fcc crystal confined by reflective walls. With increasing temperature difference, phase-space collapse rate in the forward process decreased and the irreversibility of heat flux appeared earlier in time-reversed process. The irreversibility appeared earlier, with decreasing numbers of significant digits. Nevertheless, the values of phase-space collapse rate were almost same.",

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AU - Yasuoka, Kenji

AU - Nosé, Shuichi

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N2 - Molecular dynamics simulations are carried out to monitor heat flux directly, in both forward process and time-reversed process. Two weighted Nos-Hoover thermostats, whose temperatures are different independently, are attached to a Stillinger-Weber fcc crystal confined by reflective walls. With increasing temperature difference, phase-space collapse rate in the forward process decreased and the irreversibility of heat flux appeared earlier in time-reversed process. The irreversibility appeared earlier, with decreasing numbers of significant digits. Nevertheless, the values of phase-space collapse rate were almost same.

AB - Molecular dynamics simulations are carried out to monitor heat flux directly, in both forward process and time-reversed process. Two weighted Nos-Hoover thermostats, whose temperatures are different independently, are attached to a Stillinger-Weber fcc crystal confined by reflective walls. With increasing temperature difference, phase-space collapse rate in the forward process decreased and the irreversibility of heat flux appeared earlier in time-reversed process. The irreversibility appeared earlier, with decreasing numbers of significant digits. Nevertheless, the values of phase-space collapse rate were almost same.

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KW - Heat conduction

KW - Molecular dynamics simulation

KW - Nonequilibrium state

KW - Nos-Hoover thermostat

KW - Time reversibility

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JF - Molecular Simulation

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Molecular dynamics simulation of time-irreversibility of stationary heat flux

Abstract

Keywords

ASJC Scopus subject areas

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