CRAFTED -- An exploratory database of simulated adsorption isotherms of metal-organic frameworks

TL;DR

This paper introduces CRAFTED, a comprehensive database of simulated CO2 and N2 adsorption isotherms on 726 metal-organic frameworks, exploring the effects of different force fields, charge schemes, and temperatures.

Contribution

It provides the first extensive, publicly available database of simulated adsorption isotherms with varied parameters for nanoporous materials.

Findings

Database includes 726 MOFs with multiple simulation conditions.

Highlights the impact of force fields and charge schemes on adsorption results.

Facilitates impact evaluation and method benchmarking in gas capture studies.

Abstract

Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture application. These simulations are based on the use of force fields and partial charges to model the interaction between the adsorbent molecules and the solid framework. The choice of the force field parameters and partial charges can significantly impact the results obtained, however, there are very few databases available to support a comprehensive impact evaluation. Here, we present a database of simulations of CO2 and N2 adsorption isotherms on 726 metal-organic frameworks taken from the CoRE MOF 2014 database. We performed simulations with two force fields (UFF and DREIDING), four partial charge schemes (no charge, Qeq, EQeq, and DDEC), and three temperatures (273, 298, 323 K). The resulting isotherms compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms.