Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP

Literature Information

Publication Date 2000-08-23
DOI 10.1039/B003771K
Impact Factor 3.676
Authors

Jörg-Rüdiger Hill, Alan R. Minihan, Erich Wimmer, Chris J. Adams


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Abstract

Computer simulations of the water adsorption isotherm of zeolite Na-MAP have been performed. Both grand canonical molecular dynamics and a combination of Monte Carlo calculations and lattice relaxations (pseudodynamic simulations) have been used to account for the lattice dynamics of the zeolite framework during water adsorption. A number of different force fields have been evaluated to find the force field best suited for this kind of study. It is shown that the augmented CVFF is the only force field which is currently able to predict water adsorption in zeolites in a reasonable and affordable manner. The water adsorption isotherm of Na-MAP can be correctly predicted qualitatively. To reach quantitative agreement with experiment the way the excess chemical potential is determined has to be improved. An explanation of the reasons for the shape of the isotherm based on energetics is provided.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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