Data from "Molecular Simulation of Lithium Carbonate Reactive Vapor-Liquid Equilibria using a Deep Potential Model"

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Issue date: 2023

Rights:
Creative Commons Attribution 4.0 International (CC BY)

Cite as:

Kussainova, Dina & Panagiotopoulos, Athanassios. (2023). Data from "Molecular Simulation of Lithium Carbonate Reactive Vapor-Liquid Equilibria using a Deep Potential Model" [Data set]. Version 1. Princeton University. https://doi.org/10.34770/c6dc-3d45

@electronic{kussainova_dina_2023,
  author      = {Kussainova, Dina and
                Panagiotopoulos, Athanassios},
  title       = {{Data from "Molecular Simulation of Lithi
                um Carbonate Reactive Vapor-Liquid Equil
                ibria using a Deep Potential Model"}},
  version     = 1,
  publisher   = {{Princeton University}},
  year        = 2023,
  url         = {https://doi.org/10.34770/c6dc-3d45}
}

: Description:

Data and input files related to the paper "Molecular Simulation of Lithium Carbonate Reactive Vapor-Liquid Equilibria using a Deep Potential Model". This includes example LAMMPS and CP2K files for NPT and NVT simulations, as well as the generated DP model used to perform all DPMD simulations.
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Authors	Kussainova, Dina (Princeton University) Panagiotopoulos, Athanassios (Princeton University)
Domains	Engineering
Communities	Chemical and Biological Engineering
Issue date	2023
Date Created	2023-12-06
Date Modified	2023-12-11
Version	1
URI	https://doi.org/10.34770/c6dc-3d45
Publisher	Princeton University
Type	Dataset
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