Rossky P J
Ann N Y Acad Sci. 1986;482:115-26. doi: 10.1111/j.1749-6632.1986.tb20943.x.
Computer simulation offers an increasing opportunity to examine the details of solvation structure for well-defined solution models. One can characterize idealized models that exemplify specific aspects of solution behavior or those that realistically model systems experimentally difficult to access. As an example from the first category, results are presented for the aqueous solvation structure and solvent hydrogen bonding in the presence of a small apolar solute, and these are contrasted with the quite different behavior observed for a large apolar surface. As an example from the second category, structural results are presented for hydration of an excess electron in bulk water. These latter results, obtained via recent path integral simulation methods, manifest significant solvent structural disruption compared to the case of a simple ion, due to the irregular and fluctuating shape of the quantum solute.
计算机模拟为研究明确的溶液模型的溶剂化结构细节提供了越来越多的机会。人们可以对理想化模型进行表征，这些模型例证了溶液行为的特定方面，或者对实验上难以研究的系统进行现实模拟。作为第一类的一个例子，给出了在存在小的非极性溶质的情况下水的溶剂化结构和溶剂氢键的结果，并将这些结果与在大的非极性表面观察到的截然不同的行为进行了对比。作为第二类的一个例子，给出了本体水中过量电子水合的结构结果。这些通过最近的路径积分模拟方法获得的结果表明，与简单离子的情况相比，由于量子溶质形状不规则且波动，溶剂结构受到了显著破坏。
