Corrosion properties of sodium carboxymethyl cellulose on metal surface base on molecular dynamics simulation

Xu, Zhiming; Zhao, Yu; Yan, Yuying; Zhang, Hao

Abstract

Sodium carboxymethyl cellulose (SCMC) is an effective corrosion inhibitor that provides good protection to metal surfaces. This study investigates the corrosion inhibition properties of SCMC on Fe, Cu, and Al using molecular dynamics simulations. The effects of the adsorption configuration, interaction energy of SCMC on different metal surfaces, and the degree of polymerization change of SCMC molecules were analyzed. The results show that under anhydrous conditions, the adsorption energy between the SCMC and the metal surface increases with its degree of polymerization. The SCMC also gets close to the different metal surfaces, and the carboxyl oxygen atoms in the molecular chain of SCMC are mainly distributed at a distance of about 2.9 Å from the metal surface. It illustrates a strong interaction between SCMC and metal surfaces, and the SCMC breaks free from the water molecules and eventually still adsorbs to the metal surface in water environment, but the adsorption energy is reduced by the water environment.

• Journal Article Type: Article
• Acceptance Date: May 24, 2023
• Online Publication Date: Jun 8, 2023
• Publication Date: Sep 1, 2023
• Deposit Date: Jan 10, 2024
• Publicly Available Date: Jun 9, 2025
• Journal: Computational Materials Science
• Print ISSN: 0927-0256
• Electronic ISSN: 1879-0801
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 228
• Article Number: 112295
• DOI: https://doi.org/10.1016/j.commatsci.2023.112295
• Keywords: Computational Mathematics; General Physics and Astronomy; Mechanics of Materials; General Materials Science; General Chemistry; General Computer Science
• Public URL: https://nottingham-repository.worktribe.com/output/21646757
• Publisher URL: https://www.sciencedirect.com/science/article/pii/S0927025623002896
• Additional Information: This article is maintained by: Elsevier; Article Title: Corrosion properties of sodium carboxymethyl cellulose on metal surface base on molecular dynamics simulation; Journal Title: Computational Materials Science; CrossRef DOI link to publisher maintained version: https://doi.org/10.1016/j.commatsci.2023.112295