Theory and Monte Carlo simulation of physical clusters in the imperfect vapor
Theory and Monte Carlo simulation of physical clusters in the imperfect vapor
复制标题
不完美蒸气中物理团簇的理论和蒙特卡罗模拟
DOI：
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发表时间：
1973
期刊：
影响因子：
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通讯作者：
F. F. Abraham
中科院分区：
文献类型：
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作者：
Jong K. Lee;J. A. Barker;F. F. Abraham
描述了一种针对不完美气体的正式物理簇理论，该理论对于“物理簇”的任意定义都有效。强调了物理集群定义的作用。对于物理簇的特定定义（可能适用于成核理论），使用蒙特卡罗技术在绝对零至 100°K 温度范围的经典极限下计算 13、43、60、70、80、87 和 100 原子氩簇的亥姆霍兹自由能。研究发现，只要定义合理且温度足够低，团簇的自由能几乎与其定义无关。将结果与使用谐波近似的预测进行比较。
A formal physical cluster theory for an imperfect gas, valid for an arbitrary definition of a ``physical cluster,'' is described. The role of the definition of the physical cluster is stressed. For a particular definition of the physical cluster, which may be appropriate in nucleation theory, the Helmholtz free energy of 13‐, 43‐, 60‐, 70‐, 80‐, 87‐, and 100‐atom argon clusters is calculated in the classical limit for temperatures ranging from absolute zero to 100°K using Monte Carlo techniques. It is found that a cluster's free energy is almost independent of its definition provided that the definition is reasonable and the temperature is sufficiently low. The results are compared with the predictions using the harmonic approximation.