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Salen-type additives as corrosion mitigator for Ni-W alloys: Detailed electronic/ atomic-scale computational illustration
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  • Pramod Kumar Uppalapati,
  • Avni Berisha,
  • Krishnasamy Velmurugan,
  • Ajit Khosla,
  • Tongxiang Liang,
  • Raju Nandhakumar
Pramod Kumar Uppalapati
Jiangxi University of Science and Technology School of Materials and Chemical Engineering

Corresponding Author:[email protected]

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Avni Berisha
Chemistry Department of Natural Sciences Faculty, University of Prishtina
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Krishnasamy Velmurugan
Nanjing University of Aeronautics and Astronautics College of Material Science & Technology
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Ajit Khosla
Yamagata University Faculty of Engineering Graduate School of Science and Engineering
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Tongxiang Liang
Jiangxi University of Science and Technology School of Materials and Chemical Engineering
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Raju Nandhakumar
Karunya Institute of Technology and Sciences


It is imperative to study the long term corrosion problems of nickel alloys in acidic medium due to breakdown of their passitive oxide. Focus of this work is to enhance the knowledge of adsorption of organic additives (OPD & PPD) onto the Ni-W alloy surface. Deducing the scenario of competitive adsorption of salen-type symmetrical Schiff bases (OPD, and PPD) as additive molecules on Ni-W alloy surface at molecular level was studied by Density Functional Theory (DFT), Monte Carlo simulation (MC), Molecular Dynamics simulation (MD) and Radial Distribution Function (RDF) analysis. Obtained intrinsic molecular parmaters from DFT shows a strong conformity to the corrosion effeciencies of experimental results. Higher polarization value of 650.707 a.u (PPD) explicates its electron donating ability onto the alloy surface. Higher binding energy (Ebinding=1132.241 kJ/mol) and spatial orientation of PPD molecule portrays the closest contacts between active atoms and alloy surface. Significant findings from DFT global descriptors, MC, MD and RDF analysis ratifies the corrosion effeciencies (PPD>OPD) of experimental outcomes, which correlates positively with the larger isomeric spacer. Overall, the present study, reports offers the corrosion inhibition resistance impact of OPD & PPD additives, revealing the fact of PPD as effective one and OPD as moderate ones for Ni-W alloys.
21 Oct 2020Submitted to International Journal of Quantum Chemistry
23 Oct 2020Submission Checks Completed
23 Oct 2020Assigned to Editor
04 Nov 2020Reviewer(s) Assigned
04 Nov 2020Review(s) Completed, Editorial Evaluation Pending
04 Nov 2020Editorial Decision: Revise Minor
11 Nov 20201st Revision Received
13 Nov 2020Assigned to Editor
13 Nov 2020Submission Checks Completed
13 Nov 2020Reviewer(s) Assigned
07 Dec 2020Review(s) Completed, Editorial Evaluation Pending
07 Dec 2020Editorial Decision: Revise Minor
08 Dec 20202nd Revision Received
10 Dec 2020Submission Checks Completed
10 Dec 2020Assigned to Editor
10 Dec 2020Reviewer(s) Assigned
10 Dec 2020Review(s) Completed, Editorial Evaluation Pending
10 Dec 2020Editorial Decision: Accept