Prediction of Adsorption and Diffusion Behaviors of CO₂ and CH₄ 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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Autores principales:	Yasuhisa Hasegawa, Chie Abe
Formato:	Artigo
Lenguaje:	Inglês
Publicado:	MDPI AG 2021-05-01
Colección:	Membranes
Materias:	grand canonical Monte Carlo adsorption isotherm all-silica zeolites molecular dynamic self-diffusivity
Acceso en línea:	https://www.mdpi.com/2077-0375/11/6/392
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