cff-version: 1.2.0
abstract: "<p>This dataset contains sample simulation input files to run Molecular Dynamics simulations of CO2/H2S loaded and unloaded aqueous MDEA solutions.</p>"
authors:
  - family-names: Polat
    given-names: Mert
    orcid: "https://orcid.org/0000-0003-0494-4829"
  - family-names: de Meyer
    given-names: Frederick
  - family-names: Houriez
    given-names: Celine
  - family-names: van der Geest
    given-names: Casper
  - family-names: Moultos
    given-names: Othonas A.
  - family-names: Vlugt
    given-names: Thijs J.H.
    orcid: "https://orcid.org/0000-0003-3059-8712"
title: "Sample simulation files for &#34;Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study&#34;"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/fb612f4e-9d6c-407d-a8d3-a12c208a32d2.v1
license: CC0
date-released: 2023-10-16