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| 势能参数的确定与估算 | |
| 引用本文： | 王风云,檀革江,陈民生. 势能参数的确定与估算[J]. 南京理工大学学报(自然科学版), 1992, 0(3) |
| 作者姓名： | 王风云 檀革江 陈民生 |
| 作者单位： | 华东工学院化工学院(王风云，檀革江)，华东工学院化工学院(陈民生) |
| 摘 要： | 该文简要描述了Lennard-Jones(12,6)势能参数的HB、TW、FP、IGS等计算方法,并对上述计算结果的可靠性进行了讨论,认为IGS、FP的结果最为令人满意,TW公式次之,HB公式再次。最后,在综合前人工作的基础上,针对各种不同对象采用对各自适合的计算方法,列出了300种常见液态物质势能参数σ与ε/k的最佳值。 |
| 关 键 词： | 势参数 计算 临界常数 溶解度 溶剂化 溶解自由能 分子直径 |
Determination and Prediction of Potential Parameters. |
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| Wang Fengyun Chemical Engineering School et al. Determination and Prediction of Potential Parameters.[J]. Journal of Nanjing University of Science and Technology(Nature Science), 1992, 0(3) | |
| Authors: | Wang Fengyun Chemical Engineering School et al |
| Affiliation: | Wang Fengyun Chemical Engineering School et al |
| Abstract: | In this paper, various methods (HB,TW, FP and IGS etc. )ofcalculating Lennard-Jones (12, 6) potential perameters were simply stated,and all foregoing method's relibility was discussed. It regarded that IGSmethod and FP method were the best,TW method took the second place, HBmethod was inferior to the above-mentioned. The best values of potential pa-rameters of over 300 liquid substances calculated by reasonable method werelisted herein. |
| Keywords: | potential garameter calculation critical constant solubility solvation free melting energy molecular diameter |
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