The solvation structure was studied by the orientation distribution and the residence time of methanol molecules in the first solvation shell. 同时,还详细研究了离子溶剂化圈内溶剂分子的取向分布和停留时间。
The combined discrete-continuum model, which including the solvent molecules in the first solvation shell, is enough to simulate main effects. ,在离散&连续组合模型中包含第一溶剂化层的溶剂分子已经可以较为近似地描述出溶剂化的主要作用。
The abundance distribution of the solvated clusters shows that there should exist a solvation shell. 这些溶剂化团簇的丰度分布显示:可能存在着溶剂化的壳层结构。
Nevertheless, it is necessary to include all solvent molecules in the first solvation shell, or several solvent molecules that interact strongly with solute. 同时包含第一溶剂化层中所有溶剂分子是必要的,或者对于其它溶质分子而言,包含第一溶剂化层所有主要溶剂化作用是必要的。