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/f30869d9-1300-4dae-aed8-da8992da6976

Mert Polat; Frederick de Meyer; Celine Houriez; Othonas A. Moultos; Vlugt, Thijs J.H. (2023): Sample simulation files for: "Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/f30869d9-1300-4dae-aed8-da8992da6976.v1

Dataset

• Chemical Engineering
• Engineering

Brick-CFCMC, Chemical equilibrium, Chemical potential, CO2, H2S, MDEA, Molecular simulations

CC0

• Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"

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

by Mert Polat , Frederick de Meyer , Celine Houriez , Othonas A. Moultos , Thijs J.H. Vlugt

This dataset contains sample simulation input files to run Monte Carlo simulations of MDEAH+ and HCO3- ions in pure water. These files can be used to compute the excess chemical potential of MDEAH+ and HCO3- ions in pure water using thermodynamic integration. Excess chemical potential is a crucial property in calculating reaction equilibrium constants. Please check the main publication for more details. The files can also be used to compute the density of pure water.

• 2023-08-17 first online, published, posted

4TU.ResearchData

Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software

TU Delft, Faculty of Mechanical, Maritime and Materials Engineering (3ME), Department of Process & Energy
Mines Paris - PSL, Center of Thermodynamics of Processes (CTP)
TotalEnergies SE