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- | ======如何计算溶剂化自由能(Free Energy of Solvation)====== | ||
- | =====基本理论===== | ||
- | 溶剂化自由能涉及到三个概念: | ||
- | * cavity formation: | ||
- | * dispersion-repulsion: | ||
- | * electrostatic interaction: | ||
- | |||
- | 三项能量的加和得到了溶剂化自由能(free energy of solvation)。本文以乙醇的水溶液为例说明。 | ||
- | |||
- | =====参数设置===== | ||
- | |||
- | {{ adf: | ||
- | |||
- | 溶剂化模型使用COSMO: | ||
- | |||
- | {{ adf: | ||
- | |||
- | =====结果查看===== | ||
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- | 计算完毕之后,点击SCM LOGO > Output > Properties > Bonding Energy Decomposition: | ||
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- | {{ adf: | ||
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- | 其中Solvation Energy (el)表示electrostatic interaction,Solvation Energy (cd)表示cavity formation+dispersion-repulsion。三项之和,即为溶剂化自由能(Free Energy of Solvation)。 |