Heat flow studies for large temperature gradients by molecular dynamics simulation

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32 Citations (Scopus)

Abstract

We derived a molecular dynamics algorithm capable of simulating heat flow in fluids beyond the linear regime. Unlike the synthetic Evans method, our algorithm establishes real.temperature differences between two regions of the model system by pumping heat continuously into the high-temperature region and taking it away from the low-temperature region. Since there is no solid phase present, the generated density variation is small. The heat flow can be calculated from the energy input and output of the thermostat or can be measured by the method of planes. We performed extensive calculations to study the performance of the algorithm and compared the determined heat conductivity coefficients to results obtained by the synthetic method. For the studied simple fluid model the conductivity was found practically independent of the size of the temperature gradient.

Original languageEnglish
Pages (from-to)6911-6917
Number of pages7
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume54
Issue number6
Publication statusPublished - 1996

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Heat Flow
heat transmission
Molecular Dynamics Simulation
temperature gradients
molecular dynamics
Gradient
Conductivity
Heat
heat
Thermostat
conductivity
thermostats
Dynamic Algorithms
simulation
fluids
Fluid Model
Molecular Dynamics
solid phases
pumping
Fluid

ASJC Scopus subject areas

  • Mathematical Physics
  • Physics and Astronomy(all)
  • Condensed Matter Physics
  • Statistical and Nonlinear Physics

Cite this

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AB - We derived a molecular dynamics algorithm capable of simulating heat flow in fluids beyond the linear regime. Unlike the synthetic Evans method, our algorithm establishes real.temperature differences between two regions of the model system by pumping heat continuously into the high-temperature region and taking it away from the low-temperature region. Since there is no solid phase present, the generated density variation is small. The heat flow can be calculated from the energy input and output of the thermostat or can be measured by the method of planes. We performed extensive calculations to study the performance of the algorithm and compared the determined heat conductivity coefficients to results obtained by the synthetic method. For the studied simple fluid model the conductivity was found practically independent of the size of the temperature gradient.

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