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

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 applications. 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 690 metal-organic frameworks taken from the CoRE MOF 2014 database. We performed simulations with two force fields (UFF and DREIDING), six partial charge schemes (no charges, Qeq, EQeq, MPNN, PACMOF, 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.

Lithium-Ion Doping for Enhanced Hydrogen Sulfide Adsorption on Metal–Organic Frameworks: Grand Canonical Monte Carlo and Density Functional Theory Simulations

“…61−63 The charge was calculated based on the qeq method. 64,65 All the parameters were provided in the Supporting Information. To ensure the accuracy of the force field and simulation parameters, we conducted experiments and simulations using various gases.…”

“…The LJ parameters of MOF molecules were described using the GenericMOFs force field. , The H 2 S molecules were described using the “3S” force field . The N 2 and CH 4 molecules were described using the “3site” and “united-atom” models taken from the TraPPE force field. − The charge was calculated based on the qeq method. , All the parameters were provided in the Supporting Information.…”

Chemical space analysis and property prediction for carbon capture solvent molecules

“…It became clear that there were potentially issues comparing data over multiple experimental techniques and conditions and that the field lacked common data standards for carbon capture solvents research. Unlike counterparts in the solid state, such as Metal Organic Frameworks (MOFs), for which extensive crystal structure databases have been provided, 28–30 carbon capture solvents is a relatively data poor field. This in many ways is likely related to the field's success in being one of the first commercially applied carbon capture technologies.…”

Discovery of novel reticular materials for carbon dioxide capture using GFlowNets

“…, the gravimetric surface area), we run physics-based Grand Canonical Monte Carlo simulations for the top-100 generated materials in the matgfn-rm dataset. 33,34 We simulated single-component adsorption isotherms for pure CO 2 , from which we extract the working capacity. All simulations were performed at 300 K, with pressures ranging from 0.15 to 16 bar.…”