https://doi.org/10.1140/epjp/s13360-025-06540-5
Regular Article
Molecular dynamics simulations of scale deposition and stripping on metallic iron surfaces
1
State Key Laboratory of Deep Oil and Gas, China University of Petroleum (East China), 266580, Qingdao, People’s Republic of China
2
School of Petroleum Engineering, China University of Petroleum (East China), 266580, Qingdao, People’s Republic of China
3
College of Chemistry and Chemical Engineering, China University of Petroleum (East China), 266580, Qingdao, People’s Republic of China
Received:
27
February
2025
Accepted:
9
June
2025
Published online:
30
June
2025
In this study, we have carried out a comprehensive investigation of the deposition and delamination behaviors of calcium carbonate and barium sulfate scales on metallic iron surfaces using molecular dynamics simulations. First, the interfacial energy and separation work were calculated for different scale thicknesses on the iron surface. The results showed that the separation work for barium sulfate scale peaked at a thickness of 6 layers, reaching 1.768 J·m2, while for calcium carbonate scale, it was highest between 2 and 9 layers, indicating that the interfacial energy is most stable in this thickness range, making separation particularly difficult. During the simulated delamination process, it was observed that, in the presence of chelating agents, the number of hydrogen bonds formed during the delamination of barium sulfate scale exceeded those formed for calcium carbonate scale, and the barium sulfate bonds were longer. This phenomenon is probably due to the stronger electrostatic forces present in the barium sulfate scale, resulting in higher adsorption energy throughout the delamination process. After delamination, residual barium sulfate ions were observed on the iron surface, highlighting the greater difficulty in completely removing barium sulfate scale compared to calcium carbonate scale.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
