Rapid thermal equilibration in coarse-grained molecular dynamics

doi:10.1103/PhysRevB.73.184304

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	Rapid thermal equilibration in coarse-grained molecular dynamics
	Gill, SPA ; Jia, Z ; Leimkuhler, B ; Cocks, ACF
	2006-05-01
发表期刊	PHYSICAL REVIEW B
ISSN	1098-0121
卷号	73 期号:18 页码:6
摘要	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.
DOI	10.1103/PhysRevB.73.184304
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000237950300052
出版者	AMERICAN PHYSICAL SOC
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/3688
专题	中国科学院数学与系统科学研究院
通讯作者	Gill, SPA
作者单位	1.Univ Leicester, Dept Engn, Leicester LE1 7RH, Leics, England 2.Chinese Acad Sci, Inst Computat Math, Beijing 100080, Peoples R China 3.Univ Leicester, Dept Math, Leicester LE1 7RH, Leics, England
推荐引用方式 GB/T 7714	Gill, SPA,Jia, Z,Leimkuhler, B,et al. Rapid thermal equilibration in coarse-grained molecular dynamics[J]. PHYSICAL REVIEW B,2006,73(18):6.
APA	Gill, SPA,Jia, Z,Leimkuhler, B,&Cocks, ACF.(2006).Rapid thermal equilibration in coarse-grained molecular dynamics.PHYSICAL REVIEW B,73(18),6.
MLA	Gill, SPA,et al."Rapid thermal equilibration in coarse-grained molecular dynamics".PHYSICAL REVIEW B 73.18(2006):6.