The Ewald Summation technique is applied to compute the Coulombic expression of an empirical water-ferrierite pair potential utilized for Molecular Dynamics simulations including long-range electrostatic interactions. The trajectories of 33 water molecules inside 4 unit cells (11% of free capacity) created in the phase space allow the calculation at room temperature of energetic and dynamical properties as time-averages and of frequency spectrum characterizing the translational and reorientational molecular motions inside the framework. © 1989.
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Leherte, L., Andre, J-M., Vercauteren, D., Derouane, E. G., Lie, G. C., & Clementi, E. (1989). Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation. Studies in surface science and catalysis, 49, 773-783. https://doi.org/10.1016/S0167-2991(08)61964-3