Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches-Reference-Cited by-同舟云学术

Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches

Published:2016 Issue:78 Volume:6 Page:74550-74559
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Kaya Savaş¹²³⁴⁵,Banerjee Priyabrata⁶⁷⁸⁹¹⁰,Saha Sourav Kr.⁶⁷⁸⁹¹⁰,Tüzün Burak¹²³⁴⁵,Kaya Cemal¹²³⁴⁵

Affiliation:

1. Cumhuriyet University

2. Faculty of Science

3. Department of Chemistry

4. Sivas

5. Turkey

6. Surface Engineering and Tribology Group

7. CSIR-Central Mechanical Engineering Research Institute

8. Durgapur 713209

9. India

10. Academy of Scientific and Innovative Research (AcSIR)

Abstract

The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, (PBTA), (TBTA), (PAA) and (PBA) molecules on the corrosion of aluminum were investigated by quantum chemical calculations and by molecular dynamics simulations.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA14548E

Reference57 articles.

1. The effect of the chemical structure of some nitrogen- and sulphur-containing organic compounds on their corrosion inhibiting action

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3. Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

4. Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study

5. Inhibition of acid corrosion of aluminum using vanillin

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