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The Role of Partial Atomic Charge Assignment Methods on the Computational Screening of Metal‐Organic Frameworks for CO 2 Capture under Humid Conditions
Author(s) -
Li Wei,
Rao Zizhen,
Chung Yongchul G.,
Li Song
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201701934
Subject(s) - van der waals force , adsorption , partial charge , charge (physics) , molecule , chemistry , chemical physics , density functional theory , computational chemistry , physics , quantum mechanics , organic chemistry
Molecular simulations were carried out to compare the results from two different partial charge assignment strategies: extended charge equilibration (EQeq), and density derived electrostatic and chemical (DDEC), by computing the Henry's law constants of CO 2 , H 2 O, and N 2 for computation‐ready, experimental (CoRE) MOFs. The Spearman's ranking correlation coefficient (SRCC) of the CO 2 /H 2 O selectivity rankings of MOFs with DDEC and EQeq charges based on the Henry's law constants showed that 8 out of the top 15 MOFs from screenings of MOFs with DDEC and EQeq charges were identical. We found that the most significant difference was observed in the adsorption energy for H 2 O molecules, which showed large contribution from electrostatic interactions in H 2 O adsorption energy, and for CO 2 and N 2 adsorption energies, van der Waals interaction energies played a major role.