Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation
1989
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.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
33
References
6
Citations
NaN
KQI