SULFATE ANION IN WATER - MODEL STRUCTURAL, THERMODYNAMIC, AND DYNAMIC PROPERTIES
SULFATE ANION IN WATER - MODEL STRUCTURAL, THERMODYNAMIC, AND DYNAMIC PROPERTIES
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DOI：
10.1021/j100075a027
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发表时间：
1994-06-16
影响因子：
--
通讯作者：
MCCAMMON, JA
中科院分区：
文献类型：
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作者：
CANNON, WR;PETTITT, BM;MCCAMMON, JA
结合能，分子间距离，和部分电荷从从头计算研究的SO 42- + H2O被用来开发一个分子力学模型的SO 42-在水中。结构，动力学和热力学性质的冷凝相模拟中使用的模型同意与实验估计。在第一层溶剂化壳层中发现了13种沃茨，计算出这些沃茨的停留时间为23 ps。模型阴离子相对于氙的溶剂化自由能为-275 kcal mol（-1），与实验估计的-266 kcal mol（-1）相比很好。
Binding energies, intermolecular distances, and partial charges from ab initio studies of SO42- + H2O were used to develop a molecular mechanics model for SO42- in water. Structural, dynamic, and thermodynamic properties for the resulting model used in condensed-phase simulations agree well with experimental estimates. Thirteen waters are found to be present in the first solvation shell, and the residence time of these waters has been calculated to be 23 ps. The model anion has a free energy of solvation relative to xenon of -275 kcal mol(-1), which compares well with the experimental estimate of -266 kcal mol(-1).