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Croatica Chemica Acta, Vol. 97 No. 1, 2024.

Original scientific paper

https://doi.org/10.5562/cca4067

Investigating the Distribution of Potassium Perfluoro (2-Ethoxyethane) Sulfonic Acid in Water/Gas Systems using Molecular Dynamics Method

Xianwu Jing orcid id orcid.org/0000-0002-1513-3450 ; Research Institute of Natural Gas Technology, PetroChina Southwest Oil and Gasfield, Chengdu, Sichuan, 610213, People’s Republic of China *
Qiang Wang ; Engineering Technology Department, PetroChina Southwest Oil and Gasfield Company, Chengdu, Sichuan, 610057, People’s Republic of China
Long Xian ; Chengdu Pidu Xingneng Co., Ltd, Sichuan Huayou Group Co., Ltd, Chengdu, Sichuan 611730, People's Republic of China
Zeyin Jiang ; Research Institute of Natural Gas Technology, PetroChina Southwest Oil and Gasfield, Chengdu, Sichuan, 610213, People’s Republic of China
Xin Huang ; Research Institute of Natural Gas Technology, PetroChina Southwest Oil and Gasfield, Chengdu, Sichuan, 610213, People’s Republic of China

* Corresponding author.

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Abstract

Molecular dynamics method (MD) was used to study the distribution of potassium perfluoro (2-ethoxyethane) sulfonic acid (PESK) in water/gas systems. During the MD process, PES− spontaneously moves to the water surface, which is also the principle by which surfactants act. At equilibrium, most of the fluorocarbon chain faces the gas phase while the sulfonic acid radical faces the water, with a very small quantity of PES− and K+ is still in the bulk solution. The distribution of quantity density and charge density both confirm that PES− is mainly distributed at the water/gas interface. Weak intermolecular interactions were analyzed using the IGMH method, with the main interaction energy between PES− and water coming from h-bonds formed by the oxygen atom in the sulfonic acid group and hydrogen atom in water molecules. There is only van der Waals interaction between K+ and H2O molecules. The strength of the interaction between surfactants and water molecules was studied through energy decomposition.

Keywords

fluorocarbon surfactant; molecular dynamics simulation; IGMH; LUMO; HOMO; electrostatic potential

Hrčak ID:

317573

URI

https://hrcak.srce.hr/317573

Publication date:

1.6.2024.

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