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Molecular mechanism of gas solubility in liquid: constant chemical potential molecular dynamics simulations

Narjes Ansari1,2, Tarak Karmakar1,2, Michele Parrinello1,2,3*

1 Department of Chemistry and Applied Biosciences, ETH Zurich, 8092 Zurich, Switzerland

2 Facoltà di informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana, CH-6900 Lugano, Switzerland

3 Italian Institute of Technology, 16163 Genova, Italy

* Corresponding authors emails: michele.parrinello@phys.chem.ethz.ch
DOI10.24435/materialscloud:k5-t2 [version v1]

Publication date: Dec 07, 2020

How to cite this record

Narjes Ansari, Tarak Karmakar, Michele Parrinello, Molecular mechanism of gas solubility in liquid: constant chemical potential molecular dynamics simulations, Materials Cloud Archive 2020.162 (2020), doi: 10.24435/materialscloud:k5-t2.

Description

Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of the constant chemical potential molecular dynamics (CμMD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility of carbon dioxide in water. Additionally, we provide microscopic insight into the mechanism of solvation that preferentially occurs in areas of the surface where the hydrogen network is broken.

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Files

File name Size Description
CO2_Water_Input.tar.gz
MD5md5:9f5a9b7ae17dbf09512e1dcaeb3c1f88
9.5 MiB GROMACS, PLUMED input, and output files (COLVAR, *.xvg)
README.txt
MD5md5:705c8a22b10fbb6312f2d5f76a863636
640 Bytes Description of the contents of CO2_Water_input.tar.gz

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

ERC MARVEL/DD1 Solution Constant Chemical Potential Simulations

Version history:

2020.162 (version v1) [This version] Dec 07, 2020 DOI10.24435/materialscloud:k5-t2