Rapid thermal equilibration in coarse-grained molecular dynamics

S. P.A. Gill*, Z. Jia, B. Leimkuhler, A. C.F. Cocks

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Coarse-grained representations of matter are required for the investigation of material phenomena that occur simultaneously at different length and time scales. Multiple scales cause problems at finite temperature, where phonon reflection at interfaces separating different scales causes unphysical local heating in the region of the smallest (atomic) scale. A physical model is proposed, which effectively controls the temperature in coarse-grained regions while preserving correct dynamics in the atomistic region. This is achieved using a multiscale dynamic-stochastic heat bath. The validity of the model is demonstrated within the context of a coarse-grained one-dimensional Lennard-Jones chain.

Original languageEnglish
Article number184304
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number18
Publication statusPublished - 23 May 2006


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