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.
Nazarian, Dalar, et al. "A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks." Chemistry of Materials, vol. 28, no. 3, Jan. 2016. https://doi.org/10.1021/acs.chemmater.5b03836
Nazarian, Dalar, Camp, Jeffrey S., & Sholl, David S. (2016). A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks. Chemistry of Materials, 28(3). https://doi.org/10.1021/acs.chemmater.5b03836
Nazarian, Dalar, Camp, Jeffrey S., and Sholl, David S., "A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks," Chemistry of Materials 28, no. 3 (2016), https://doi.org/10.1021/acs.chemmater.5b03836
@article{osti_1459352,
author = {Nazarian, Dalar and Camp, Jeffrey S. and Sholl, David S.},
title = {A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks},
annote = {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},
url = {https://www.osti.gov/biblio/1459352},
journal = {Chemistry of Materials},
issn = {ISSN 0897-4756},
number = {3},
volume = {28},
place = {United States},
publisher = {American Chemical Society (ACS)},
year = {2016},
month = {01}}
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2149https://doi.org/10.1098/rsta.2018.0220