Literature DB >> 33322539

Mathematical Models Generated for the Prediction of Corrosion Inhibition Using Different Theoretical Chemistry Simulations.

José A Rodríguez1, Julián Cruz-Borbolla1, Pablo A Arizpe-Carreón2, Evelin Gutiérrez2.   

Abstract

The use of corrosion inhibitors is an important method to retard the process of metallic attack by corrosion. The construction of mathematical models from theoretical-computational and experimental data obtained for different molecules is one of the most attractive alternatives in the analysis of corrosion prevention, whose objective is to define those molecular characteristics that are common in high-performance corrosion inhibitors. This review includes data of corrosion inhibitors evaluated in different media, the most commonly studied molecular descriptors, and some examples of mathematical models generated by different researchers.

Entities:  

Keywords:  corrosion inhibition; mathematical models; molecular descriptors; organic inhibitors; theoretical studies

Year:  2020        PMID: 33322539      PMCID: PMC7764000          DOI: 10.3390/ma13245656

Source DB:  PubMed          Journal:  Materials (Basel)        ISSN: 1996-1944            Impact factor:   3.623


  7 in total

1.  Conceptual density functional theory.

Authors:  P Geerlings; F De Proft; W Langenaeker
Journal:  Chem Rev       Date:  2003-05       Impact factor: 60.622

2.  Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors.

Authors:  Maryam Dehdab; Mehdi Shahraki; Sayyed Mostafa Habibi-Khorassani
Journal:  Amino Acids       Date:  2015-09-07       Impact factor: 3.520

3.  Electrophilicity index.

Authors:  Pratim Kumar Chattaraj; Utpal Sarkar; Debesh Ranjan Roy
Journal:  Chem Rev       Date:  2006-06       Impact factor: 60.622

4.  Electrodonating and electroaccepting powers.

Authors:  José L Gázquez; Andrés Cedillo; Alberto Vela
Journal:  J Phys Chem A       Date:  2007-02-17       Impact factor: 2.781

5.  An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors.

Authors:  M M Aboelnga; M K Awad; J W Gauld; M R Mustafa
Journal:  J Mol Model       Date:  2014-08-28       Impact factor: 1.810

6.  QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl.

Authors:  Nnabuk O Eddy; Benedict I Ita
Journal:  J Mol Model       Date:  2010-05-14       Impact factor: 1.810

7.  Density Functional Theory and Electrochemical Studies: Structure-Efficiency Relationship on Corrosion Inhibition.

Authors:  Rosa L Camacho-Mendoza; Evelin Gutiérrez-Moreno; Edmundo Guzmán-Percástegui; Eliazar Aquino-Torres; Julián Cruz-Borbolla; José A Rodríguez-Ávila; José G Alvarado-Rodríguez; Oscar Olvera-Neria; Pandiyan Thangarasu; José L Medina-Franco
Journal:  J Chem Inf Model       Date:  2015-11-06       Impact factor: 4.956

  7 in total

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