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Updated: Jun 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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使用计算化学计算非随机性因子的几何方法

Pedro Velho1,2, Leonor R Barroca1,2, Eugénia A Macedo1,2

  • 1LSRE-LCM-Laboratory of Separation and Reaction Engineering-Laboratory of Catalysis and Materials, Faculty of Engineering, University of Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal.

Journal of chemical and engineering data
|October 17, 2024
PubMed
概括

本研究介绍了Porto的方法,这是一种使用计算化学计算分子非随机性因子 (α) 的新方法. 这增强了像NRTL和UNIQUAC这样的热力学模型,以更好地预测混合物中的相位平衡.

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