Molecular Dynamics Simulations of Supercritical Carbon Dioxide and Water using TraPPE and SWM4-NDP Force Fields

Bernardi, Austen; Macatangay, Jalen; Hamel, Sebastien; Moore, Thomas; Wong, Andrew

doi:10.1021/acs.jpcb.4c05017

Title: Molecular Dynamics Simulations of Supercritical Carbon Dioxide and Water using TraPPE and SWM4-NDP Force Fields

Journal Article · 09 January 2025 · Journal of Physical Chemistry. B

DOI: https://doi.org/10.1021/acs.jpcb.4c05017 · OSTI ID:2511368

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^[1]; Hamel, Sebastien ^[1];

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Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

The increased levels of carbon dioxide (CO₂) emissions due to the combustion of fossil fuels and the consequential impact on global climate change have made CO₂ capture, storage, and utilization a significant area of focus for current research. In most electrochemical CO₂ applications, water is used as a proton donor due to its high availability and mobility and use as a polar solvent. Additionally, supercritical CO₂ is a promising avenue for electrochemical applications due to its unique chemical and physical properties. Consequently, understanding the interactions between water and supercritical CO₂ is of great importance for future electrochemical applications. Molecular dynamics (MD) simulation is a powerful tool that enables atomistic-resolution dynamics of molecular systems, which can complement and guide future experimental investigations. This study employed atomistic MD to study the cosolubilities, codiffusivities, and structure of supercritical CO₂ and water systems, with a polarizable water model (SWM4-NDP) and a nonpolarizable CO₂ model (TraPPE). Additionally, ab initio MD simulations were used to better understand how atomistic polarizable/nonpolarizable models compare to explicit modeling of electron densities. The polarizable water model exhibited substantial improvement in water-associated properties. In conclusion, we anticipate the development of a compatible polarizable CO₂ model to yield similar improvement, providing a pathway for realizing novel high-pressure electrochemical systems.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2511368

Report Number(s):: LLNL--JRNL-866301; 1100710

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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Title: Molecular Dynamics Simulations of Supercritical Carbon Dioxide and Water using TraPPE and SWM4-NDP Force Fields

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