On the calculation of equilibrium thermodynamic properties from molecular dynamics
On the calculation of equilibrium thermodynamic properties from molecular dynamics
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DOI：
10.1039/c6cp02349e
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发表时间：
2016-01-01
影响因子：
3.3
通讯作者：
Wan, Shunzhou
中科院分区：
文献类型：
--
作者：
Coveney, Peter V.;Wan, Shunzhou
统计力学的目的是为从其组成的微观组成部分计算物质的宏观特性提供途径。众所周知，宏观物质以微晶格的整体平均形式出现。但是，这比计算机仿真研究中实现的更常见。在这里，我们考虑了统计力学的基本方面，这些方面在大多数教科书和研究文章中被忽略了，这些文章旨在根据经典力学从显微镜描述中计算宏观行为，并显示出对这些问题的适当关注，这些问题是在未在现场未广泛认可的方向上引起的。分子动力学模拟。
The purpose of statistical mechanics is to provide a route to the calculation of macroscopic properties of matter from their constituent microscopic components. It is well known that the macrostates emerge as ensemble averages of microstates. However, this is more often stated than implemented in computer simulation studies. Here we consider foundational aspects of statistical mechanics which are overlooked in most textbooks and research articles that purport to compute macroscopic behaviour from microscopic descriptions based on classical mechanics and show how due attention to these issues leads in directions which have not been widely appreciated in the field of molecular dynamics simulation.