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...

Täydet tiedot

Bibliografiset tiedot

Päätekijät:	Yasuhisa Hasegawa, Chie Abe
Aineistotyyppi:	Artigo
Kieli:	Inglês
Julkaistu:	MDPI AG 2021-05-01
Sarja:	Membranes
Aiheet:	grand canonical Monte Carlo adsorption isotherm all-silica zeolites molecular dynamic self-diffusivity
Linkit:	https://www.mdpi.com/2077-0375/11/6/392
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