Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Ongari, Daniele; Boyd, Peter G.; Kadioglu, Ozge; Mace, Amber K.; Keskin, Seda; Smit, Berend

doi:10.1021/acs.jctc.8b00669

Title: Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Journal Article · 11 November 2018 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.8b00669 · OSTI ID:1571948

^[1];

^[1]; Kadioglu, Ozge ^[2]; Mace, Amber K. ^[1];

^[2];

^[1]

Ecole Polytechnique Federale Lausanne (Switzlerland). Lab. of Molecular Simulation (LSMO), Inst. des Sciences et Ingénierie Chimiques
Koc Univ., Istanbul (Turkey). Dept. of Chemical and Biological Engineering

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charges. This makes possible, for example, the computational screening of thousands of microporous structures to assess their performance for the adsorption of polar molecules. Recently, different variants of the original Qeq scheme were proposed to improve the quality of the computed point charges. One focus of this research was to improve the gas adsorption predictions in metal-organic frameworks (MOFs), for which many different structures are available. In this work, we review the evolution of the method from the original Qeq scheme, understanding the role of the different modifications on the final output. We evaluated the result of combining different protocols and set of parameters, by comparing the Qeq charges with high quality DFT-derived DDEC charges for 2338 MOF structures. We focused on the systematic errors that are attributable to specific atom types to quantify the final precision that one can expect from Qeq methods in the context of gas adsorption where the electrostatic potential plays a significant role, namely, CO₂ and H₂S adsorption. In conclusion, both the type of algorithm and the input parameters have a large impact on the resulting charges, and we draw some guidelines to help the user to choose the proper combination of the two for obtaining a meaningful set of charges. We show that, considering this set of MOFs, the accuracy of the original Qeq scheme is often still comparable with the most recent variants, even if it clearly fails in the presence of certain atom types, such as alkali metals.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: European Union (EU); Swiss National Science Foundation; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1571948

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 1 Vol. 15; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Inertial extended-Lagrangian scheme for solving charge equilibration models Leven, Itai; Head-Gordon, Teresa Physical Chemistry Chemical Physics, Vol. 21, Issue 34 https://doi.org/10.1039/c9cp02979f	journal	January 2019
Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO ₂ /CH ₄ separation Altintas, Cigdem; Keskin, Seda Molecular Systems Design & Engineering, Vol. 5, Issue 2 https://doi.org/10.1039/c9me00163h	journal	January 2020
Inertial Extended-Lagrangian Scheme for Solving Charge Equilibration Models Leven, Itai; Head-Gordon, Teresa arXiv https://doi.org/10.48550/arxiv.1905.10872	text	January 2019

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