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【求助】关于溶剂化自由能的问题
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下面是我找到的部分资料 Experimentally, a difference in free energy is determined either from the relative probability of finding the system in a given state, or from the reversible work required to transform the system from one initial state into another. computationally, the thermodynamic integration method, The integration can be performed continuously while slowly changing the coupling parameter λ from λA to λB during the simulation (the so-called slow growth method ). 我用的是 thermodynamic integration method 来计算溶剂化能,我想问以下,这个溶剂化自由能,能否表示把溶质从真空移动到水中所做的功? 我能否认为 对于不容的溶质,他们的溶剂化自由能越大,溶解所做的功越多,越不容易溶解在水中呢?请大家帮忙谢谢了.......... [ Last edited by lei0736 on 2009-11-24 at 21:34 ] |
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