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/fb612f4e-9d6c-407d-a8d3-a12c208a32d2

Mert Polat; Frederick de Meyer; Celine Houriez; van der Geest, Casper; Othonas A. Moultos et. al. (2023): Sample simulation files for "Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/fb612f4e-9d6c-407d-a8d3-a12c208a32d2.v1

Dataset

• Chemical Engineering
• Engineering

CO2, Density, Diffusion coefficients, H2S, LAMMPS, Molecular Dynamics, Viscosity

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, Casper van der Geest, Othonas A. Moultos, Thijs J.H. Vlugt

This dataset contains sample simulation input files to run Molecular Dynamics simulations of CO2/H2S loaded and unloaded aqueous MDEA solutions.

• 2023-10-16 first online, published, posted

4TU.ResearchData

*.txt,

Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study

TU Delft, Faculty of Mechanical, Maritime and Materials Engineering, Department of Process and Energy,
Mines Paris, PSL University, Center for Thermodynamics of Processes (CTP), Fontainebleau, France,
CO2 and Sustainability R&D Program, Gas & Low Carbon Entity, OneTech, Total Energies S.E., Paris, France.