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

将研究最新的水合物结构H，它有三个空腔(其中一个足够大，足以容纳石油组分)，高阶水合物将用分子动力学模拟来探索。将测量两个体系的相平衡，为统计热力学模型奠定基础：甲烷+金刚烷和甲烷+1甲基戊烷。对新的水合物空穴的探索将通过计算生长被离散的水分子簇包围的溶解的非极性分子来完成。这是一个探索性的、高风险、高收益的项目，试图为未来的天然气水合物研究确定一个框架。将使用这种水合物结构和被称为巴克明斯特富勒烯(“巴克球”)的碳结构之间的类比。

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.