This is a classical molecular dynamics study of collision of high incident energy Xenon with the basal plane of hexagonal ice Ih. The general chemical dynamics program VENUS[1, 2] has been used for the trajectory simulations. For these simulations a semi-empirical Xe - ice interaction potential and a modified version  of TIP4P [3] ice model have been employed. The collision dynamics studies yield information about penetration, trapping of Xe atoms inside the ice surface, and scattering off of Xe atoms from ice surface. Trapped Xe atoms lose more than 96% of their initial translational energy and get thermally equilibrated inside the ice surface. It is found that the trapped Xe atoms prefer to reside inside the water bilayers than in between two bilayers. It has been observed that the dissipation of energy from the collision point to the bulk of ice is very fast and scattered Xe atoms retain only a small percentage of the incident energy.  At normal incident angles, the penetration is deepest, scattered xenon atoms retain only a few percent of the incident energy, and final energies of the colliding Xe atoms are independent of the incident energy. A more grazing angle of incidence reduces deep penetration and fraction of incident Xe atoms directly scattered off Xe from the ice surface increases. Our simulation results have been compared with molecular beam experiments[4]. References:  [1] Hase, W. L.; Duchovic, R. J.; Hu, X.; KOrmonicki, A.; Lim, K.; Lu D.-H.; Peslherbe, G. H.; Swamy, N. K.; Vende Linde, S. R.; Varandos, A. J. C.; Wang, H.; Wolfe, R. J.  QCPE 1996 , 16, 671.[2]  Hu, X.; Hase, W. L.; Pirraglia, T. J. Comput. Chem. 1992 , 12, 1014.[3]  Jorgensen, W.L.; Chandrashekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983 , 29, 926.[4] Gibson, K. D; Killelea, D. R.; Yuan, H.; Becker, J. S.; Pratihar, S; Paranjothy, M; Hase, W. L.; Sibener, S. J.  J. Phys Chem. C 2011  (submitted)

Collision of high energy xenon on an ice surface: Classical dynamics simulations

244th National Meeting (2012)

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