【摘 要】
：
The classical molecular dynamics simulations for benzene-water mixture solutions, the prototypical hydrophobic interaction system, are performed with a seri
【机 构】
：
Hefei National Laboratory for Physical Sciences at the Microscale and Department of Chemical Physics
【出 处】
：
International Conference on Theoretical and High Performance
论文部分内容阅读
The classical molecular dynamics simulations for benzene-water mixture solutions, the prototypical hydrophobic interaction system, are performed with a series of mole fraction of benzene (xB).The relation between structural and thermodynamic properties is revealed basing on the Kirkwood-Buff theory.The clustering of both benzene and water is driven by the local chemical potential.However, the changes of the excess enthalpy and the excess entropy are much more complex, in particular, for the region of xB that the separation of benzene and water happens.Moreover, the solvation dynamics of benzene and water are distinct different.
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