Small Grants for Exploratory Research: Water Analogs to Carbon Buckyballs: Structure H Hydrate and Beyond

最新的水合物结构，结构H，其中有三个 腔 (one其中大到足以包含石油成分） 将进行研究，并将探索更高级的水合物 与 分子动力学模拟 将测量两个系统的相平衡， 热力学-热力学建模的基础： 甲烷+金刚烷和甲烷+1甲基戊烷。 探索 为 新的水合物空洞将通过计算生长一个 溶解的非极性分子被离散的 水分子 这是一个探索性、高风险、高收益的项目， 试图 为今后的天然气水合物研究确定框架。 的 类比 在这种水合物结构和碳结构之间， 将使用巴克敏斯特富勒烯（“巴克球”）。

The newest hydrate structure, Structure H, which has three cavities (one of which is large enough to contain petroleum components) will be studied, and higher-order hydrates will be explored with molecular-dynamics simulations. Phase equilibria for two systems will be measured to lay the foundation for statistical-thermodynamics modelling: methane+adamantane and methane+1methyl-pentane. Exploration for new hydrate cavities will be done by computationally growing a dissolved apolar molecule surrounded by discrete clusters of water molecules. This is an exploratory, high-risk, high-gain project to attempt to define a framework for future gas-hydrate research. The analogy between such hydrate structures and carbon structures known as Buckminsterfullerenes ("Buckyballs") will be used.