First-principles modeling of chemistry in mixed solvents: Where to go from here?

Maldonado, Alex M.; Basdogan, Yasemin; Berryman, Joshua T.; Rempe, Susan B.; Keith, John A.

doi:10.1063/1.5143207

First-principles modeling of chemistry in mixed solvents: Where to go from here?

Journal Article · Wed Apr 01 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5143207· OSTI ID:1772027

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Univ. of Pittsburgh, PA (United States)
Univ. of Luxembourg, Luxembourg City (Luxembourg)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Mixed solvents (i.e., binary or higher order mixtures of ionic or nonionic liquids) play crucial roles in chemical syntheses, separations, and electrochemical devices because they can be tuned for specific reactions and applications. Apart from fully explicit solvation treatments that can be difficult to parameterize or computationally expensive, there is currently no well-established first-principles regimen for reliably modeling atomic-scale chemistry in mixed solvent environments. We offer our perspective on how this process could be achieved in the near future as mixed solvent systems become more explored using theoretical and computational chemistry. We first outline what makes mixed solvent systems far more complex compared to single-component solvents. An overview of current and promising techniques for modeling mixed solvent environments is provided. We focus on so-called hybrid solvation treatments such as the conductor-like screening model for real solvents and the reference interaction site model, which are far less computationally demanding than explicit simulations. We also propose that cluster-continuum approaches rooted in physically rigorous quasi-chemical theory provide a robust, yet practical, route for studying chemical processes in mixed solvents.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies (CINT)

Sponsoring Organization:: Luxembourg National Research Fund; National Science Foundation (NSF); R. K. Mellon Foundation; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1772027

Report Number(s):: SAND--2021-2812J; 694654

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 152; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemical processes
Computational chemistry
Electrochemistry
Electrostatics
Implicit solvation
Ionic liquids
Reference interaction site model
Solvation
Thermodynamic states and processes

First-principles modeling of chemistry in mixed solvents: Where to go from here?

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