MOLECULAR-DYNAMICS SIMULATION OF A DILUTE AQUEOUS-SOLUTION OF BENZENE
MOLECULAR-DYNAMICS SIMULATION OF A DILUTE AQUEOUS-SOLUTION OF BENZENE
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DOI：
10.1021/ja00161a014
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发表时间：
1990-02-28
影响因子：
15
通讯作者：
LINSE, P
中科院分区：
文献类型：
--
作者：
LINSE, P
用分子动力学方法模拟了苯的稀水溶液.由于芳香性，水分子在苯的第一水化壳层中的优先取向证实了先前在不同水势下的结果。尽管优先的水取向，氢键网络是强制执行的，通常发现非极性溶质的水合。苯的平移运动减慢了25%，各向异性的重取向运动增加了4倍，作为一个更刚性和压缩扁笼形成的周围的水分子相比，纯苯的结果。
A dilute aqueous solution of benzene has been investigated by means of molecular dynamics simulations. The obtained preferential orientation of water molecules in the first hydration shell of benzene due to the aromaticity confirms previous results performed with different water potentials. Despite the preferential water orientation, the hydrogen-bonded network is enforced, as typically found for hydration of apolar solutes. The translational motion of benzene is slowed down by 25% and the anisotropic reorientational motion is increased 4 times as compared to pure benzene as a consequence of a more rigid and compressed oblate cage formed by the surrounding water molecules.