使用偶极泊松模型计算离子溶剂化自由能。
Computing ion solvation free energies using the dipolar Poisson model.
作者信息
Koehl Patrice, Orland Henri, Delarue Marc
出版信息
J Phys Chem B. 2009 Apr 30;113(17):5694-7. doi: 10.1021/jp9010907.
Abstract
A new continuum model is presented for computing the solvation free energies of cations in water. It combines in a single formalism based on statistical thermodynamics the Poisson model for electrostatics with the Langevin dipole model to account for nonuniform water dipole distribution around the ions. An excellent match between experimental and computed solvation free energies is obtained for 10 monovalent and divalent ions.
摘要
提出了一种新的连续介质模型，用于计算阳离子在水中的溶剂化自由能。它基于统计热力学，将静电泊松模型与朗之万偶极子模型结合在单一形式体系中，以考虑离子周围水偶极分布的不均匀性。对于10种单价和二价离子，实验得到的溶剂化自由能与计算值之间实现了极佳的匹配。
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