Prediction of Adsorption and Diffusion Behaviors of CO<sub>2</sub> and CH<sub>4</sub> in All-Silica Zeolites Using Molecular Simulation

Prediction of Adsorption and Diffusion Behaviors of CO<sub>2</sub> and CH<sub>4</sub> in All-Silica Zeolites Using Molecular Simulation

Computational chemistry is a promising technique for the prediction of material properties. Adsorption and diffusion behaviors in zeolite micropores are important for zeolite membranes. In this study, we investigated novel non-bonding interaction parameters of all-silica zeolites for the prediction...

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Bibliographic Details
Main Authors: Yasuhisa Hasegawa, Chie Abe
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Membranes
Subjects:
grand canonical Monte Carlo
adsorption isotherm
all-silica zeolites
molecular dynamic
self-diffusivity
Online Access:https://www.mdpi.com/2077-0375/11/6/392

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