4.8 Article

Dependence of Vaporization Enthalpy on Molecular Surfaces and Temperature: Thermodynamically Effective Molecular Surfaces

期刊

PHYSICAL REVIEW LETTERS
卷 129, 期 20, 页码 -

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.129.206001

关键词

-

向作者/读者索取更多资源

In this study, we have developed a theoretical model that connects phase-change thermodynamics with molecular surfaces and accurately predicts the vaporization enthalpy of compounds. We have found that thermodynamically effective molecular surfaces, although only marginally different than van der Waals surfaces, substantially improve the predictability of multiple thermodynamic quantities.
Approximation of molecular surfaces is of central importance in numerous scientific fields. In this study we theoretically derive a physical model to relate phase-change thermodynamics to molecular surfaces. The model allows accurately predicting vaporization enthalpy of compounds for a wide temperature range without requiring any empirical parameter. Through the new model, we conceptualize thermodynamically effective molecular surfaces and show that they, although only marginally different than van der Waals surfaces, substantially improve predictability of multiple thermodynamic quantities.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.8
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据