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Nonequilibrium Molecular Dynamics and Multiscale Modeling of Heat Conduction in Solids

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Trends in Computational Nanomechanics

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 9))

Abstract

Modeling methodologies for conducting concurrent multiscale simulations in solids at finite temperature are reviewed. The application of such models to the simulation of inhomogeneous thermal problems is of particular interest. Firstly, the basic methods for temperature control of molecular dynamics (MD) simulations are presented. The derivation of fundamental thermophysical properties from the quantum model of phonons is then outlined, and the relevance of classical MD simulation to heat transport phenomena discussed. Progress in fully atomistic modeling of heat transport is reviewed in relation to nonequilibrium molecular dynamics (NEMD) simulation. Different approaches to isothermal finite temperature multiscale modeling are presented. Equations of motion for coarse-grained dynamics are derived and subject to comment. The further requirements of conservation of thermal energy and the approaches to the transport of heat in non-isothermal multiscale simulations are discussed. Recent progress in this relatively new area of modeling is reported and areas for further work identified

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Acknowledgements

The author is grateful for the award of a Royal Academy of Engineering-Leverhulme Trust Senior Research Fellowship 2007–2008.

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  1. Department of Engineering, University of Leicester, Leicester, UK

    Simon P.A. Gill

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  1. Dept. Mechanical Engineering, University of Minnesota, Church St. SE., 111, Minneapolis, 55455, U.S.A.

    Traian Dumitrica

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Gill, S.P. (2010). Nonequilibrium Molecular Dynamics and Multiscale Modeling of Heat Conduction in Solids. In: Dumitrica, T. (eds) Trends in Computational Nanomechanics. Challenges and Advances in Computational Chemistry and Physics, vol 9. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9785-0_4

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