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Investigation of the effect on the adsorption behavior of poly(aspartic acid) and poly(glutamic acid)on Fe (110) surface by DFT and MD

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Abstract

One of the major characteristics of high-molecular-weight polymerization is its poor water solubility. Because of the significant impact this situation has on the usage of corrosion inhibitors, it is imperative to research low-molecular-level green amino acid corrosion inhibitors, particularly at the molecular level. Therefore, in this paper, we studied the effect of density functional theory (DFT) and molecular dynamics (MD) on the adsorption performance of aspartic acid (Asp) and glutamic acid (Glu) on the iron surface. We theoretically evaluated the adsorption energy by analyzing the formation of chemisorption of amino acid molecules with different polymerization degrees through electron transfer. The results showed that the optimum degree of polymerization was 8 for Asp that of Glu was 6, because the peptide bond and carboxylic acid root were attached to the d orbital of the iron atom. The adsorption energies at the optimum degree of polymerization were -304.457939 kcal/mol and -286.312175 kcal/mol for Asp and Glu, respectively, which demonstrated that Asp is a better corrosion inhibitor than Glu. This paper provides a theoretical approach for the design of subsequent corrosion inhibitors and the selection of polymerization degree.

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The authors acknowledge that data supporting the results of this study are available in the article and in supplementary materials.

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Acknowledgements

The authors are grateful for funding from the National Natural Science Foundation of China (51974344) and the Key Program of National Natural Science Foundation of China (52130401).

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Authors and Affiliations

  1. Key Laboratory of Unconventional Oil & Gas Development, China University of Petroleum (East China), Ministry of Education, Qingdao, 266580, People’s Republic of China

    Da Wu, Dexin Liu, Hui Luo, Han Zhao, Yeliang Dong & Neema Adnan Massawe

  2. School of Petroleum Engineering, China University of Petroleum (East China), Qingdao, 266580, People’s Republic of China

    Da Wu, Dexin Liu, Han Zhao, Yeliang Dong & Neema Adnan Massawe

  3. College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Qingdao, 266580, People’s Republic of China

    Hui Luo

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Contributions

Da Wu: Conceptualization, Methodology, Data curation, Writing—original draft. Dexin Liu: Writing—original draft, Conceptualization, Investigation, Methodology, Software. Hui Luo: Conceptualization, Supervision, Validation. Han Zhao: Funding acquisition, Project Administration, Supervision, Validation. Yeliang Dong: Conceptualization, Formal analysis, Preparation. Neema Adnan Massawe: Editing – original final draft.

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Correspondence to Dexin Liu.

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Wu, D., Liu, D., Luo, H. et al. Investigation of the effect on the adsorption behavior of poly(aspartic acid) and poly(glutamic acid)on Fe (110) surface by DFT and MD. J Polym Res 30, 272 (2023). https://doi.org/10.1007/s10965-023-03663-0

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