The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/21941327

Parsa Habibi; Ahmadreza Rahbari; Samuel Blazquez; Carlos Vega; Poulumi Dey et. al. (2023): Sample simulation files for "A New Force Field for OH⁻ for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/21941327.v1

Dataset

• Physical Chemistry (incl. Structural)
• Renewable Energy
• Chemical Engineering

Aqueous Electrolytes, Continuous Fractional Component Monte Carlo, H2 and O2, Molecular Dynamics, NaOH/KOH, Solubilities, Transport Properties

CC0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Parsa Habibi , Ahmadreza Rahbari, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs Vlugt , Othonas A Moultos

Sample simulations files used for publication titled  "A New Force Field for OH⁻ for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions". Please read the README files for more information and refer to the main manuscript for more details: https://pubs.acs.org/doi/10.1021/acs.jpcb.2c06381

• 2023-02-01 first online, published, posted

4TU.ResearchData

LAMMPS and BRICK input / output files.

A New Force Field for OH⁻ for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions

TU Delft, Faculty of Mechanical, Maritime and Materials Engineering, Department Process & Energy, Engineering Thermodynamics;

TU Delft; Faculty of Mechanical, Maritime and Materials Engineering, Department of Materials Science and Engineering;

Depto. Química Física, Fac. Ciencias Químicas, Universidad Complutense de Madrid.