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Updated: Jul 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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对离子溶液的水合自由能量进行实验编制和计算

Jonathan W Zheng1, William H Green1

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

The journal of physical chemistry. A
|November 27, 2023
PubMed
概括

为了改进溶解模型,创建了一个新的水性离子溶解能量 (IonSolv-Aq) 数据集. 这些数据有助于纠正COSMO-RS和SMD等模型中的系统错误,提高对充电溶液的预测.

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The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if  ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...
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