Molecular dynamics study on the structure I xenon hydrate

• 作 者: CHENG Wei Zhou Hongyu REN Shan
• 机 构: Key Laboratory of University for Radiation Beam Technology and Materials Modification,Department of
• 出 处: 科学通报（英文版）
• 发表日期: 2004年期
• 关键词: Xe hydrate neutron scattering phase transitions heat capacity
• 基金项目: 国家自然科学基金;教育部博士基金

A 368 water molecule structure I gas hydrate encased with 22 xenon molecules have been calculated by molecular dynamical simulations. The potential TIP4P was used for water interactions and Lennard-Jones for Xe-Xe and Xe-water interactions. There is a flat region and a local mininum between 75.0 and 100 K in the potential energy curve. Glassy phase transition for Xe hydrate is predicted in this region by analyzing anomalous heat capacity, phonon density of states, and radial distribution functions.