Data for: "The Effect of Atomic Point Charges on Adsorption Isotherms of CO2 and Water in Metal Organic Frameworks"

Dataset

Description

This repository contains all input files necessary to run GCMC simulations of adsorption isotherms in MOFs with different framework point charges. These input files are for use with the latest version of the MuSiC code (http://zeolites.cqe.northwestern.edu/Music/).
The simulations correspond to the linked paper (Sladekova et al, 2020). Input files are organised first by MOF framework, then by adsorbate gas (CO2 or water) and finally by framework point charge set. The nomenclature of the latter follows the corresponding tables in the paper. There is also a folder containing all the mol files for the frameworks, with each point charge set.
Date made available10 Dec 2019
PublisherUniversity of Strathclyde
Date of data production2019

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