Thermodynamic and structural properties of liquids modelled by ‘2-Lennard-Jones centres’ pair potentials
Thermodynamic and structural properties of liquids modelled by ‘2-Lennard-Jones centres’ pair potentials
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由“2-Lennard-Jones 中心”对势建模的液体的热力学和结构特性
DOI：
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发表时间：
1977
期刊：
影响因子：
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通讯作者：
J. Singer
中科院分区：
文献类型：
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作者：
K. Singer;A. Taylor;J. Singer
本文对N（=108或256）个分子通过两个与原子质量位置相一致的Lennard-Jones（12-6）中心（原子-原子对势）相互作用的模型液体系统进行了分子动力学计算。目标是（a）研究性质对分子各向异性的依赖性，所述分子各向异性由中心之间在0·5-0·8范围内的约化距离l*=l/σ定义;和（B）将计算的量与真实的液体（F2、Cl 2、Br 2、CO2）的量进行比较。本文讨论了热力学和结构特征。随时间变化的相关性将在以后的通信中处理。在离三相点不太远的液体区域，能量和压力等容线用直线很好地表示，其斜率随密度和各向异性而增大。热力学一致的表达式的能量和压力的密度和温度的函数已获得每个系统。调整了伦纳-琼斯参数...
Molecular dynamics calculations have been carried out for model liquid systems of N (=108 or 256) molecules interacting through two Lennard-Jones (12–6) centres coinciding with the positions of the atomic masses (the ‘atom-atom’ pair potential). The objectives were (a) to study the dependence of the properties on the molecular anisotropy defined by the reduced distance l*=l/σ between the centres in the range 0·5–0·8; and (b) to compare the computed quantities with those of real liquids (F2, Cl2, Br2, CO2). This paper deals with thermodynamic and structural features. Time-dependent correlations will be treated in a future communication. In the liquid region not too far from the triple point the energy and pressure isochores are well represented by straight lines, the slopes of which increase with density and anisotropy. Thermodynamically consistent expressions for the energy and pressure as functions of density and temperature have been obtained for each system. With Lennard-Jones parameters adjusted so as...