Numerical modeling of adsorption on microporous adsorbents
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Numerical modeling (Monte Carlo method) of the state of water adsorbed in the α-cages of the Na and K forms of type A zeolite has shown that the energy parameters of adsorption are determined mainly by interaction of the adsorbed water with the exchange cations. It has been established that the difference between Na+ and K+ in effective radius has a very pronounced influence on the character of the interaction between adsorbed water and the zeolite framework. The distribution of energy of water interaction with the framework of the Na form is bimodal, but unimodal for the K form. The mean energy of water-molecule interaction with the framework in the case of the K form is practically independent of the degree of pore filling (coverage). At all degrees of filling, there is practically no hydrogen bonding between molecules of adsorbed water.
KeywordsHydrogen Hydrogen Bonding Zeolite Numerical Modeling Monte Carlo Method
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