Data-Driven Many-Body Models for Molecular Fluids: CO2 /H2 O Mixtures as a Case Study

Journal of Chemical Theory and Computation
Marc RieraFrancesco Paesani

Abstract

In this study, we extend the scope of the many-body TTM-nrg and MB-nrg potential energy functions (PEFs), originally introduced for halide ion-water and alkali-metal ion-water interactions, to the modeling of carbon dioxide (CO2) and water (H2O) mixtures as prototypical examples of molecular fluids. Both TTM-nrg and MB-nrg PEFs are derived entirely from electronic structure data obtained at the coupled cluster level of theory and are, by construction, compatible with MB-pol, a many-body PEF that has been shown to accurately reproduce the properties of water. Although both TTM-nrg and MB-nrg PEFs adopt the same functional forms for describing permanent electrostatics, polarization, and dispersion, they differ in the representation of short-range contributions, with the TTM-nrg PEFs relying on conventional Born-Mayer expressions and the MB-nrg PEFs employing multidimensional permutationally invariant polynomials. By providing a physically correct description of many-body effects at both short and long ranges, the MB-nrg PEFs are shown to quantitatively represent the global potential energy surfaces of the CO2-CO2 and CO2-H2O dimers and the energetics of small clusters, as well as to correctly reproduce various properties in both ...Continue Reading

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Citations

May 25, 2021·Journal of Chemical Theory and Computation·Vinícius Wilian D CruzeiroAndreas W Götz
May 27, 2021·Journal of Chemical Theory and Computation·Eleftherios LambrosFrancesco Paesani
Aug 10, 2021·Journal of Chemical Theory and Computation·Eleftherios LambrosFrancesco Paesani
Aug 16, 2021·The Journal of Chemical Physics·Alessandro Caruso, Francesco Paesani
Nov 25, 2020·The Journal of Physical Chemistry. B·Marc RieraFrancesco Paesani
Sep 2, 2021·Journal of Chemical Theory and Computation·Daniel R Moberg, Ahren W Jasper
Sep 17, 2021·The Journal of Physical Chemistry Letters·Daniel R MobergMichael J Davis

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