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Title: A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks

Abstract

Most classical simulations of metal-organic frameworks model electrostatic interactions using point charges on each atom in the structure. We report atomic point charges derived from periodic DFT electronic structure calculations for over 2,000 unique experimentally synthesized MOFs. These charges are publicly available as a supplement to the Computation-Ready Experimental MOF database. These DFT derived atomic point charges are compared to semi-empirical group contribution and charge equilibration methods for assigning charges. As an example of using these charges, we examined each MOF for usefulness in the adsorptive removal of tert-butyl mercaptan (TBM) from natural gas. Monte Carlo simulations revealed many candidate MOF structures with high selectivity for TBM over CH 4 and high TBM capacity. As a result, we anticipate that this public dataset of atomic point charges for MOFs will facilitate high-throughput screening for a wide variety applications where electrostatic interactions must be considered.

Authors:
 [1];  [1];  [1]
  1. Georgia Inst. of Technology, Atlanta, GA (United States)
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1459352
Grant/Contract Number:  
FG02-12ER16362; SC0008688
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 28; Journal Issue: 3; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Nazarian, Dalar, Camp, Jeffrey S., and Sholl, David S. A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks. United States: N. p., 2016. Web. doi:10.1021/acs.chemmater.5b03836.
Nazarian, Dalar, Camp, Jeffrey S., & Sholl, David S. A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks. United States. doi:10.1021/acs.chemmater.5b03836.
Nazarian, Dalar, Camp, Jeffrey S., and Sholl, David S. Thu . "A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks". United States. doi:10.1021/acs.chemmater.5b03836. https://www.osti.gov/servlets/purl/1459352.
@article{osti_1459352,
title = {A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks},
author = {Nazarian, Dalar and Camp, Jeffrey S. and Sholl, David S.},
abstractNote = {Most classical simulations of metal-organic frameworks model electrostatic interactions using point charges on each atom in the structure. We report atomic point charges derived from periodic DFT electronic structure calculations for over 2,000 unique experimentally synthesized MOFs. These charges are publicly available as a supplement to the Computation-Ready Experimental MOF database. These DFT derived atomic point charges are compared to semi-empirical group contribution and charge equilibration methods for assigning charges. As an example of using these charges, we examined each MOF for usefulness in the adsorptive removal of tert-butyl mercaptan (TBM) from natural gas. Monte Carlo simulations revealed many candidate MOF structures with high selectivity for TBM over CH4 and high TBM capacity. As a result, we anticipate that this public dataset of atomic point charges for MOFs will facilitate high-throughput screening for a wide variety applications where electrostatic interactions must be considered.},
doi = {10.1021/acs.chemmater.5b03836},
journal = {Chemistry of Materials},
number = 3,
volume = 28,
place = {United States},
year = {2016},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 22 works
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