to predict stable hydrate complexes. Above and below the molecular plane the three predicted solvation sites are occupied. Overall, more water molecules are included in the first solvation shell according to the simulation results than is predicted from the solvation-site consideration. The hydration model developed by Hinton et al. by sequential energy minimization has 4 of the approximately 11 first-shell waters in place, and the quite reasonable results obtained for solvent effects on shielding constants may indicate that the most significant solvent molecules were included. Such a partial consideration of the hydration complex carries with it some risk of error. A complete first-shell model, with 11-12 water molecules, would be preferable to use as a model for the aqueous hydration complex of formamide. In this kind of study both the solvation site and optimized hydration models for predicting the structure of an aqueous hydration complex lack consideration of the basic space-filling nature of particles in condensed-phase systems and the spatial extent of energy minima in the solutewater pair interaction surface which may permit more than one water molecule to a single solvation site.
Acknowledgment.The authors have experimentally studied the dehydration of 13X zeolite interacting with an electromagnetic field. They prove that the molecules are directly desorbed by the electromagnetic field, this process being independent of the temperature of the solid. The kinetic relationship is first order. The rate coefficient varies as the inverse of the square of the applied electric field intensity. The transport of water through the pores by convection is obtained by an overpressure, which can be evaluated from the model. The model presented also specifies the instantaneous dependence of the complex permittivity of the system during its changes.
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