Efficient Method To Obtain the Force Field for CO2 Adsorption on Zeolite 13X: Understanding the Host–Guest Interaction Mechanisms of Low-Pressure Adsorption
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DOI: 10.1021/acs.jpcc.9b09187
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... read more here.
Keywords: adsorption; co2; zeolite 13x; pressure adsorption ... See more keywords