Calculation of transport properties from molecular dynamics simulation

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Abstract

Using the self-diffusion as an example, we present a novel molecular dynamics method which fixes a transport property of the system to a prescribed value. We discuss the technical realization of the algorithm for this history dependent property. Owing to the monotonic temperature vs self-diffusion relationship for a given model substance at fixed density the system automatically chooses that temperature which corresponds to the input value of the self-diffusion coefficient. In principle, this approach can be applied to other transport coefficients too. In practice, however, the numerical calculation of transport properties expressed by the collective dynamics of particles is very time consuming from equilibrium molecular dynamics simulation. Our method being an equivalent of the Green-Kubo integral also performs poorly compared to nonequilibrium molecular dynamics techniques. We present details and results of model calculations for these two transport processes.

Original languageEnglish
Pages (from-to)5070-5075
Number of pages6
JournalThe Journal of Chemical Physics
Volume101
Issue number6
Publication statusPublished - 1994

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Transport properties
Molecular dynamics
transport properties
molecular dynamics
Computer simulation
simulation
fixing
diffusion coefficient
histories
Temperature
temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Calculation of transport properties from molecular dynamics simulation. / Baranyai, A.

In: The Journal of Chemical Physics, Vol. 101, No. 6, 1994, p. 5070-5075.

Research output: Contribution to journalArticle

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