TY - JOUR
T1 - Crafted
T2 - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
AU - Oliveira, Felipe Lopes
AU - Cleeton, Conor
AU - Neumann Barros Ferreira, Rodrigo
AU - Luan, Binquan
AU - Farmahini, Amir H
AU - Sarkisov, Lev
AU - Steiner, Mathias
N1 - © 2023. The Author(s).
PY - 2023/4/20
Y1 - 2023/4/20
N2 - 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.
AB - 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.
UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=pure_starter&SrcAuth=WosAPI&KeyUT=WOS:000978611800001&DestLinkType=FullRecord&DestApp=WOS
U2 - 10.1038/s41597-023-02116-z
DO - 10.1038/s41597-023-02116-z
M3 - Article
C2 - 37081024
SN - 2052-4463
VL - 10
JO - Scientific Data
JF - Scientific Data
IS - 1
ER -