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...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.展开更多
文摘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.
