Mathematical Institute, University of Oxford, Radcliffe Observatory Quarter, Woodstock Road, Oxford, OX2 6GG, UK.
Phys Chem Chem Phys. 2022 Mar 2;24(9):5646-5657. doi: 10.1039/d1cp04056a.
The force distribution of a tagged atom in a Lennard-Jones fluid in the canonical ensemble is studied with a focus on its dependence on inherent physical parameters: number density () and temperature (). Utilising structural information from molecular dynamics simulations of the Lennard-Jones fluid, explicit analytical expressions for the dependence of standardised force moments on and are derived. Leading order behaviour of standardised moments of the force distribution are obtained in the limiting cases of small density ( → 0) and low temperature ( → 0), while the variations in the standardised moments are probed for general and using molecular dynamics simulations. Clustering effects are seen in molecular dynamics simulations and their effect on these standardised moments is discussed.
本文研究了正则系综中朗道-琼斯流体中标记原子的力分布，重点关注其对固有物理参数的依赖性：密度（）和温度（）。利用朗道-琼斯流体分子动力学模拟的结构信息，推导出了标准化力矩对和的依赖关系的显式解析表达式。在密度小（→0）和温度低（→0）的极限情况下，得到了标准化力分布矩的主导阶行为，而使用分子动力学模拟研究了一般情况下标准化矩的变化。在分子动力学模拟中观察到了聚类效应，并讨论了它们对这些标准化矩的影响。
