Free energy calculation of molecular assemblies

材料由许多分子组成，化学反应发生在这些分子的集合中。在本研究中，为了从微观角度阐明化学反应的分子行为，进行了计算机模拟。我们关注两种化学反应：(1)增溶反应，这是一种现象，表现为洗涤剂去除污垢，从微观角度来看，溶质分子插入到球形胶束核心中；(2)质子转移反应，这是氢原子核的转移。

Materials consist of numerous molecules, and chemical reactions take place in these molecular assemblies. In this study, computer simulations have been performed in order to elucidate molecular behaviors of chemical reactions from a microscopic view. We focus on two chemical reactions : (1) solubilization, which is represented by a phenomenon that a detergent removes dirt, from a microscopic view, insertion of a solute molecule into a spherical micelle core, and (2) proton transfer reaction, which is a transfer of a nucleus of a hydrogen atom.