On determining the thermal state of individual atoms in molecular dynamics simulations of nonequilibrium processes in solids

Y. Fu, M. Kirca, A. C. To

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

An ensemble average approach is proposed for determining the temperature and thermal equilibrium state of individual atoms in solids modeled using nonequilibrium molecular dynamics simulations (NEMD). The basic assumption of the approach is that the atomic velocity of an atom is the sum of a mean mechanical velocity and a random thermal velocity, which can be separated by performing ensemble average of many realizations of the same ensemble. Mechanical and thermal energy field obtained from the decomposed thermal and mechanical velocity together with the thermal velocity distribution reveal the details of energy transfer in these nonequilibrium processes.

Original languageEnglish
Pages (from-to)290-297
Number of pages8
JournalChemical Physics Letters
Volume506
Issue number4-6
DOIs
Publication statusPublished - 20 Apr 2011
Externally publishedYes

Funding

FundersFunder number
National Science Foundation0928094

    Fingerprint

    Dive into the research topics of 'On determining the thermal state of individual atoms in molecular dynamics simulations of nonequilibrium processes in solids'. Together they form a unique fingerprint.

    Cite this