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R. Labeyrie

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Sep 2026

Predicting methane and nitrogen adsorption in ZSM-5 and FAU-13X zeolites with a SAFT-VR-Mie classical density functional theory.

We present a classical density functional theory (cDFT) framework based on the SAFT-VR-Mie equation of state for the prediction of gas adsorption in zeolitic materials, using a fully three-dimensional atomistic external potential built directly from crystallographic data. The approach is applied to methane and nitrogen...

R. Labeyrie, C. Miqueu · 0 citations

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