Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory

Godahewa, Sahan M.; Jayawardena, Thanuja; Thompson, Ward H.; Greathouse, Jeffery A.

doi:10.1021/acs.jpcb.4c07413

Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory

Journal Article · Mon Jan 13 23:00:00 EST 2025 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/acs.jpcb.4c07413· OSTI ID:2540228

Godahewa, Sahan M. ^[1]; Jayawardena, Thanuja ^[1]; ^[1]; ^[2]

University of Kansas, Lawrence, KS (United States)
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Fluid–silica interfaces are ubiquitous in chemistry, occurring in both natural geochemical environments and practical applications ranging from separations to catalysis. Simulations of these interfaces have been, and continue to be, a significant avenue for understanding their behavior. A constraining factor, however, is the availability of accurate force fields. Most simulations use traditional “mixing rules” to determine nonbonded dispersion interactions, an approach that has not been critically examined. Here, in this study, we present Lennard-Jones parameters for the interaction of carbon dioxide with silica interfaces that are optimized to reproduce density functional theory (DFT)-based binding energies. The modeling is based on the recently developed silica-DDEC force field, whose atomic charges are consistent with DFT calculations. Standard mixing rules are found to predict weaker CO₂ binding to silica than that obtained from DFT, an effect corrected by the optimized parameters given here. This behavior extends to other silica force fields (Clayff and Gulmen-Thompson), and the present Lennard-Jones parameters improve their performance as well. The effects of improved Lennard-Jones parameters on the structural and dynamical properties of condensed CO₂ in silica slit pores are also examined.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); National Science Foundation (NSF)

Grant/Contract Number:: NA0003525

OSTI ID:: 2540228

Report Number(s):: SAND--2025-03535J

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 3 Vol. 129; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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