IMECH-IR  > 非线性力学国家重点实验室
Alternative TitleDevelopment of the Molecule Statistical Thermodynamics (MST) Parallel Simulation Package
肖攀; 杨荣; 王军; 柯孚久; 白以龙
Source Publication科研信息化技术与应用/e-Science Technology & Application
Abstract固体力学的发展逐渐深入到了微纳米尺度,为了研究微纳米尺度材料的力学行为,除了传统的理论分析和实验测量手段外,发展可靠而又高效的计算方法成为了当前微纳米力学研究的热点之一。分子统计热力学方法(Molecule Statistical Thermodynamics,简称MST)是一种新的基于原子表象的分子模拟方法。与传统的基于牛顿运动方程的分子动力学方法(MolecularDynamics,简称MD)相比,MST基于对体系Helmholtz自由能的极小化,适用于分析材料在有限温度下的准静态行为,具有更高的计算效率。本文介绍了MST方法的理论基础,以及由此而开发的MST并行计算软件。在此基础上,采用MST程序模拟了单晶纳米铜体系,显示其计算时间随体系原子数目成线性关系,并对MST并行程序的计算效率进行了讨论。
Other Abstract0ne frontier in mechanics at micro/nano-meter scales is how to effectively characterize the coupling of multiple spatial and temporal scales.To solve this problem,reliable and efficient multi-scale numerical methods are urgently needed.Molecule statistical thermodynamics(MST) is a new and distinct numerical approach designed for quasi-static analysis of nanomaterials at finite temperature.Different from molecular dynamics(MD) based on Newton equations,MST is a half-analytical numerical method based on the minimization of Helmholtz free energy.As a distinct atomistic representation,MST can provide an effective numerical approach to quasi-static analysis of nanomaterials.To facilitate the application of MST to various nanomaterials.this work fulfills the parallelization of MST procedures and the optimization of calculations of Helmholtz free energy and its derivative.Based on those considerations, an MST parallel simulation package is developed.Application of MST to single crystal copper shows a linear relationship between the computational consumption and total of atoms.Finally,the parallel efficiency of MST simulation package is also discussed.
Keyword分子统计热力学方法(Mst) 分子模拟并行计算软件 微纳米尺度力学 Helmholtz自由能
Subject Area微纳米力学
Funding Organization国家自然科学基金(10932011,11021262,10972218,11172024,11172305); 国家重点研究发展计划(973计划)(2012CB937500)
Document Type期刊论文
Corresponding Author肖攀
Recommended Citation
GB/T 7714
肖攀,杨荣,王军,等. 分子统计热力学(MST)计算软件的开发[J]. 科研信息化技术与应用/e-Science Technology & Application,2012,3(1):15-23.
APA 肖攀,杨荣,王军,柯孚久,&白以龙.(2012).分子统计热力学(MST)计算软件的开发.科研信息化技术与应用/e-Science Technology & Application,3(1),15-23.
MLA 肖攀,et al."分子统计热力学(MST)计算软件的开发".科研信息化技术与应用/e-Science Technology & Application 3.1(2012):15-23.
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