Asseeement of anticorrosion and antifouling performance of epoxy-chitosan coating using computational simulation technique
| dc.contributor.author | Ikechukwu. Uzochukwu Nelson | |
| dc.date.accessioned | 2025-04-14T11:33:14Z | |
| dc.date.available | 2025-04-14T11:33:14Z | |
| dc.date.issued | 2023-07 | |
| dc.description | A Master's thesis on Corrosion Technology. | |
| dc.description.abstract | Assessment of anticorrosion and antifouling performance of epoxy-chitosan coating in simulated marine water has been conducted using quantum chemical computations and molecular dynamic simulation technique. The objective was to gain insights into the molecular/atomistic level of the coating/metal interface to be able to design high performance anticorrosion and antifouling epoxy nanocomposite coatings for marine application. The coating formulation was based on diglydicyl ether of bisphenol A (DGEBA) epoxy cured with 1,3 benzenediamine (BDA). Chitosan biopolymer nanoclusters were used as filler. Two different silane additives; tetraethoxysilane (TEOS) and (3-Aminopropyl) trimethoxy silane (APTES) were used as hydrophobic modifiers. Mild steel and 3.5 wt.% NaCl solution were used as substrate and corrodent, respectively. LDOPA which is a major component of adhesive protein secreted by mussel was used as a foulant. Chitosan nanocluster was modified with each of the two different silane modifiers (TEOS, APTES), and then incorporated into the epoxy coating formulation. Computational results showed that the obtained quantum chemical parameters (EHOMO, ELUMO, energy gap, global softness, electronegativity, etc) are related to high corrosion protective capability. The adsorption energies (Eads) of the silane-modified chitosan/epoxy coatings were observed to be higher than the unsalinized chitosan/epoxy and plain epoxy coatings. It was also observed that the adsorption energy increased with the addition of silane modified chitosan nanocluster in the order: APTES>TEOS>chitosan. MD simulation was again used to probe antifouling potential of DGEBA-BDA/ chitosan and silane modified chitosan nanocluster by studying the interaction between the composite coating and L-DOPA which is a major component of adhesive protein secreted by mussel. Results showed that the adsorption energy reduced in the presence of silane modified chitosan nanocluster in the order: APTES<TEOS<chitosan. This implies that DGEBA-BDA (epoxy coating) filled with silane modified chitosan nanoparticle has the potential to perform as a good anticorrosion and antifouling coating for mild steel in marine environment with APTES modified chitosan performing better both in anticorrosion and antifouling performance. Thus, it is believed that the results of this study will be useful in the design of epoxy/chitosan coating for mild steel in marine environment. | |
| dc.identifier.citation | Ikechukwu, U. N. (2023). Asseeement of anticorrosion and antifouling performance of epoxy-chitosan coating using computational simulation technique. (Unpublished Master's Thesis). Federal University of Technology, Owerri. | |
| dc.identifier.uri | https://repository.futo.edu.ng/handle/20.500.14562/1766 | |
| dc.language.iso | en | |
| dc.publisher | Federal University of Technology, Owerri | |
| dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International | en |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | |
| dc.subject | Anticorrosion | |
| dc.subject | antifouling | |
| dc.subject | computational simulation technique | |
| dc.subject | epoxy coating | |
| dc.subject | silane-modified chitosan. | |
| dc.subject | Africa Centre of Excellence in future Energies and Electrochemial System (ACE-FUELs) | |
| dc.title | Asseeement of anticorrosion and antifouling performance of epoxy-chitosan coating using computational simulation technique | |
| dc.type | Master’s Thesis |