【摘 要】
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A 368 water molecule structure I gas hydrate encased with 22 xenon molecules have been calculated by molecular dynamical simulations. The potential TIP4P was us
【出 处】
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Chinese Science Bulletin
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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.
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.
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