Data and Codes for - "Top-Down Optimization of Aqueous Electrolyte Force Fields to Model Chemical Potentials and Solubilities"

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Issue date: 2025

Rights:
Creative Commons Attribution 4.0 International (CC BY)

Cite as:

Baron, Philippe & Panagiotopoulos, Athanassios. (2025). Data and Codes for - "Top-Down Optimization of Aqueous Electrolyte Force Fields to Model Chemical Potentials and Solubilities" [Data set]. Version 1. Princeton University. https://doi.org/10.34770/tz5z-9f49

@electronic{baron_philippe_2025,
  author      = {Baron, Philippe and
                Panagiotopoulos, Athanassios},
  title       = {{Data and Codes for - "Top-Down Optimizat
                ion of Aqueous Electrolyte Force Fields
                to Model Chemical Potentials and Solubil
                ities"}},
  version     = 1,
  publisher   = {{Princeton University}},
  year        = 2025,
  url         = {https://doi.org/10.34770/tz5z-9f49}
}

: Description:

Includes computer codes and data for the paper "Top-Down Optimization of Aqueous Electrolyte Force Fields to Model Chemical Potentials and Solubilities", including modifications to the LAMMPS simulation package, scripts to set up, run, and conduct aqueous and crystal phase chemical potential calculations for polarizable models, and software implementing our optimization method for both the methane-water and NaCl-water systems.
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Authors	Baron, Philippe (Princeton University) Panagiotopoulos, Athanassios (Princeton University)
Domains	Engineering
Communities	Chemical and Biological Engineering
Issue date	2025
Date Created	2025-03-11
Date Modified	2025-03-17
Version	1
URI	https://doi.org/10.34770/tz5z-9f49
Publisher	Princeton University
Type	Dataset
Funders	Office of Basic Energy Sciences, U.S. Department of Energy, DESC0002128 National Science Foundation Graduate Research Fellowship Program, DGE-2039656
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