| Titre : | Theoretical study on the effect of corrosion inhibitors of a plant extract |
| Auteurs : | Nour el houda Bacha, Auteur ; Mohamed Sellami, Directeur de thèse |
| Editeur : | Biskra [Algérie] : Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie, Université Mohamed Khider, 2023 |
| Format : | 1 vol. (46 p.) / ill., couv. ill. en coul / 30 cm |
| Langues: | Anglais |
| Langues originales: | Anglais |
| Mots-clés: | DFT-global reactivity descriptors, SAR, Mulliken charge, COMP1, COMP2, corrosion inhibitors. |
| Résumé : |
DFT-derived global reactivity descriptors, Mulliken charges, and SAR parameters have been calculated in aqueous phase at DFT/B3LYP/6-31G theoretical level to bridge the gap between the effect of electronic properties at the molecular level and the inhibition efficiency of mild steel corrosion in an acidic medium using two molecules namely ([(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4 dihydro-2H-chromen-3-yl]3,4,5-trihydroxybenzoate) (COMP1) and ((1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5 trihydroxycyclohexane-1- carboxylic acid) (COMP2). The obtained results of the global reactivity descriptors as well as SAR parameters show some positive agreement with the experimental outcomes of the corrosion inhibition efficacies. Mulliken charge analysis gives a comprehensive view of the atoms responsible for the electron transfer from the studied inhibitor molecules to the mild steel surface to prevent the corrosion phenomenon. |
| Sommaire : |
I .1 Introduction 4 I .2 corrosion process 4 I.2.1 Factors affecting corrosion rate 4 I.2.2 Different forms of corrosion 5 I.2.2.1 General corrosion 5 I.2.2.2 Localized corrosion 6 I .3 Classification of inhibitors 11 I.3.1 Based on environment 12 I.3.2 Based on mechanism 12 I.3.2.1 Anodic inhibitors 12 I.3.2.2 Cathodic inhibitors 12 I.3.2.3 Mixed inhibitors 12 I.3.3 Based on mode of protection 13 I.3.3.1 Chemicals passivators 13 I.3.3.2 Adsorption inhibitors 13 I.3.3.3 Film forming inhibitors 13 I.3.3.4 Vapor phase inhibitors 13 I.3.3.5 Volatile inhibitors or vapor phase inhibitors 13 I .4 Green corrosion inhibitors 13 I.4.1 Literature Review on the plants extracts as green corrosion inhibitors 14 I.4.1.1 Green tea extracts 14 I.4.1.2 Carrot extracts 16 References 18 Chapter II: Computational methods in quantum chemistry II .1 Introduction 21 II .2 Shrodinger equation 21 II.2.1 Born-Oppenheimer’s hypothesis 22 II.2.2 orbital approximation 23 II .3 Density functional theory 24 II.3.1 Principle of the DFT method 24 II.3.1.1 Hohenberg-Kohn theorems 24 II.3.1.2 Kohn-Sham Approach 25 II.3.2 Main functions used in DFT 26 II.3.2.1 Approximation of the local density 26 II.3.2.2 Generalized gradient approximation 27 II.3.2.3 Hybrid functional(B3lYP) 28 II .4 Global reactivity descriptors 28 II.4.1 Ionization potential (I)and The electronic affinity (A) 29 II.4.2 Electro-philicity (ω) 29 II.4.3 Chemical potential (μ) 29 II.4.4 Electro-negativity (χ) 29 II.4.5 Hardness (η) and softness (S) 30 II .5 Computational and Visualization softwares 30 II.5.1 Hyperchem 30 II.5.2 Gaussian 30 II.5.3 Gaussian view 31 References 32 Chapter III: Analyzing organic compounds reactivity using DFT III .1 Introduction 34 III .2 Experimental background 34 III .3 Computational details 36 III .4 Results and discussion 36 III .4.1 Global reactivity outcomes 36 III .4.2 Mulliken charge analysis 40 III.4.2.1 SAR results 43 References 45 Chapter I: Generalities about the corrosion phenomenon |
| Type de document : | Mémoire master |
Disponibilité (1)
| Cote | Support | Localisation | Statut |
|---|---|---|---|
| MCH/598 | Mémoire master | bibliothèque sciences exactes | Consultable |
