{"title":"N-(4-(1,3-苯并噻唑-2-基氨基甲酰基)苯基)异烟酰胺作为低碳钢在 1 M HCl 中的缓蚀剂：集合成、表征和分子建模于一体的多方面研究","authors":"Gopal Senthilkumar , Savarinathan Maria Rayappan , Arumugam Ramachandran , Solaiyappan Ayyappan , Pitchai Marimuthu","doi":"10.1016/j.chemphys.2024.112471","DOIUrl":null,"url":null,"abstract":"<div><div>Newly synthesized, cost-effective corrosion inhibitor, N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide (BIA) was evaluated for mild steel/1M HCl interface. BIA showed a maximum inhibition efficiency of 90.40 % at 100 ppm and 303 ± 1 K, with efficiency increasing with concentration but decreasing with temperature. Inhibitor’s adsorption followed Langmuir isotherm via physicochemical interactions. Activation parameters revealed BIA retards both metal dissolution and hydrogen evolution held in unimolecular process. Potentiodynamic polarization (PDP) divulged BIA as a mixed-type, impeding charge-transfer. Electrochemical impedance spectra (EIS) confirmed BIA forms a protective double layer, blocking active sites at the interface. Surface analysis supported a protective film formation. Global and local reactivity descriptors using DFT/B3LYP/6-311G++(d,p) were calculated to relate inhibition efficiency with BIA’s electronic properties. Molecular dynamics simulation (MDS) showed an interaction energy of −224.7 kJ/mol between BIA and Fe(1<!--> <!-->1<!--> <!-->0) at 303 K, with Radial Distribution Function (RDF) showing bond lengths under 3.5 Å, confirming a chemical interaction. Theoretical results align with experimental data.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"588 ","pages":"Article 112471"},"PeriodicalIF":2.0000,"publicationDate":"2024-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling\",\"authors\":\"Gopal Senthilkumar , Savarinathan Maria Rayappan , Arumugam Ramachandran , Solaiyappan Ayyappan , Pitchai Marimuthu\",\"doi\":\"10.1016/j.chemphys.2024.112471\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Newly synthesized, cost-effective corrosion inhibitor, N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide (BIA) was evaluated for mild steel/1M HCl interface. BIA showed a maximum inhibition efficiency of 90.40 % at 100 ppm and 303 ± 1 K, with efficiency increasing with concentration but decreasing with temperature. Inhibitor’s adsorption followed Langmuir isotherm via physicochemical interactions. Activation parameters revealed BIA retards both metal dissolution and hydrogen evolution held in unimolecular process. Potentiodynamic polarization (PDP) divulged BIA as a mixed-type, impeding charge-transfer. Electrochemical impedance spectra (EIS) confirmed BIA forms a protective double layer, blocking active sites at the interface. Surface analysis supported a protective film formation. Global and local reactivity descriptors using DFT/B3LYP/6-311G++(d,p) were calculated to relate inhibition efficiency with BIA’s electronic properties. Molecular dynamics simulation (MDS) showed an interaction energy of −224.7 kJ/mol between BIA and Fe(1<!--> <!-->1<!--> <!-->0) at 303 K, with Radial Distribution Function (RDF) showing bond lengths under 3.5 Å, confirming a chemical interaction. Theoretical results align with experimental data.</div></div>\",\"PeriodicalId\":272,\"journal\":{\"name\":\"Chemical Physics\",\"volume\":\"588 \",\"pages\":\"Article 112471\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-09-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0301010424003008\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010424003008","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling
Newly synthesized, cost-effective corrosion inhibitor, N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide (BIA) was evaluated for mild steel/1M HCl interface. BIA showed a maximum inhibition efficiency of 90.40 % at 100 ppm and 303 ± 1 K, with efficiency increasing with concentration but decreasing with temperature. Inhibitor’s adsorption followed Langmuir isotherm via physicochemical interactions. Activation parameters revealed BIA retards both metal dissolution and hydrogen evolution held in unimolecular process. Potentiodynamic polarization (PDP) divulged BIA as a mixed-type, impeding charge-transfer. Electrochemical impedance spectra (EIS) confirmed BIA forms a protective double layer, blocking active sites at the interface. Surface analysis supported a protective film formation. Global and local reactivity descriptors using DFT/B3LYP/6-311G++(d,p) were calculated to relate inhibition efficiency with BIA’s electronic properties. Molecular dynamics simulation (MDS) showed an interaction energy of −224.7 kJ/mol between BIA and Fe(1 1 0) at 303 K, with Radial Distribution Function (RDF) showing bond lengths under 3.5 Å, confirming a chemical interaction. Theoretical results align with experimental data.
期刊介绍：
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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