Origins of the Failure of the Activity Virial Series
Origins of the Failure of the Activity Virial Series
复制标题
维里系列活动失败的根源
DOI：
10.1021/acs.jpcb.3c00807
复制
发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Kofke, David A.
中科院分区：
文献类型：
--
作者：
Kofke, David A.
我们研究维里状态方程的发展，当表示为系数标记为 bn 的活动级数时。使用一维硬棒模型作为原型，我们考虑其开发中的步骤，这些步骤引入了导致其形成发散级数的不准确性。我们讨论了维里系数的体积相关性的作用，并提出了硬棒模型 ton= 200 的体积相关系数 bn(V) 的表达式和计算。我们研究了从 thebn 计算属性的替代方法。我们建议进一步努力计算体积相关的维里系数，作为更好地理解维里状态方程并使其在应用中更加稳健的一种手段。
We examine the development of the virial equation of state when expressed as a series in the activity with coefficients labeledbn. Using the one-dimensional hard-rod model as a prototype, we consider steps in its development that introduce inaccuracy that leads it to form a divergent series. We discuss the role of volume dependence of the virial coefficients and present expressions and calculations for volume-dependent coefficientsbn(V) for the hard-rod model up ton= 200. We examine alternative methods for computing properties from thebn. We recommend that further efforts be made to compute volume-dependent virial coefficients as a means to understand better the virial equation of state and to make it more robust in applications.