English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

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 of the adsorption and diffusion behaviors by focusing on the Si atom of zeolite frameworks. Our parameters (σ = 0.421 nm, ε = 0.954 kJ mol -1 , and q = +1.10 e) were close to theoretically derived values, and the adsorption isotherms of CO 2 and CH 4 on several zeolites could be predicted with high accuracy. Furthermore, the parameters gave the suitable self-diffusivities of CO 2 and CH 4 within MFI-type zeolite micropores through molecular dynamics simulation. Those suggest that our derived parameters are useful for selecting zeolite structure as the membrane material.

Prediction of Adsorption and Diffusion Behaviors of CO2 and CH4 in All-Silica Zeolites Using Molecular Simulation