The Journal of Physical Chemistry C | VOL. 124
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Efficient Method To Obtain the Force Field for CO2 Adsorption on Zeolite 13X: Understanding the Host–Guest Interaction Mechanisms of Low-Pressure Adsorption

Publication Date Dec 6, 2019

Abstract

The current force fields used in grand canonical Monte Carlo (GCMC) simulations are frequently found to underestimate the low-pressure adsorption of CO2 on zeolite 13X, which is crucial for enginee...

Concepts

Grand Canonical Monte Carlo Zeolite 13X Low-Pressure Adsorption Grand Canonical Monte Carlo Simulations Canonical Monte Carlo Simulations Force Field Mechanisms Of Adsorption Current Fields Monte Carlo Simulations Carlo Simulations

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