Adsorption Behavior of Thiadiazole as Corrosion Inhibitors on Copper Surface

2015 ◽  
Vol 817 ◽  
pp. 204-211 ◽  
Author(s):  
Sang Xiong ◽  
Jian Lin Sun ◽  
Yang Xu
Keyword(s):  
Molecular Dynamics ◽  
Corrosion Inhibition ◽  
Corrosion Inhibitors ◽  
Aqueous Media ◽  
Copper Surface ◽  
Adsorption Behavior ◽  
Inhibition Mechanism ◽  
Aqueous Environment ◽  
Quantum Chemistry Calculations ◽  
Fukui Indices

Adsorption behavior of four typical thiadiazole derivatives as corrosion inhibitors on copper surface both in vacuum and aqueous media, including 1,3,4-thiadiazole-2,5-mercapto (T-SH), (1,3,4-thiadiazole-2,5-diyl) bis (sulfanol) (T-OH), S,S'-(1,3,4-thiadiazole-2,5-diyl) bis (O-hydrogen carbonothioate) (T-COOH) and O,O'-dimethyl S,S'-(1,3,4-thiadiazole-2,5-diyl) bis (carbonothioate) (T-COOCH3), has been theoretically studied using quantum chemistry calculations and molecular dynamics simulations method, and the corrosion inhibition mechanism has been analyzed. The present conclusions have been experimentally verified by corrosion test. Global activity indices indicate that T-OH has the highest reaction activity among the four molecules both in vacuum and aqueous environment. The reaction activity of T-SH is little weaker than T-OH. For the two other molecules, Fukui indices suggest that T-COOCH3 possesses five electrophilic attack centers, which enable multi-center adsorption of the molecule on metal surfaces and thus it has a preferable corrosion inhibition performance compared to T-COOH in vacuum. However, T-COOH has the higher reaction activity in aqueous. At the same time, molecular dynamics results show that T-COOCH3 is more stably adsorbed on copper with surface (110) crystallographic plane than T-COOH does both in vacuum and aqueous environment when the interaction of the inhibitor molecules with four layers of copper atoms is considered. The theoretical results show that the efficiency of the four inhibitors accorded well with experimental results. The study of the questions of oxidation and discoloration of copper surface is to be provided a new method.

Probing the adsorption behavior and free energy landscape of single–stranded DNA oligonucleotides on single–layer MoS2 with molecular dynamics

2021 ◽  
Author(s):  
Nabanita Saikia
Keyword(s):  
Molecular Dynamics ◽  
Conformational Changes ◽  
Transition Metal Dichalcogenides ◽  
Single Layer ◽  
Adsorption Behavior ◽  
Aqueous Environment ◽  
Stacking Interactions ◽  
Single Stranded Dna ◽  
Π Stacking ◽  
Functional Dna

Abstract Interfacing single–stranded DNA (ssDNA) with 2D transition metal dichalcogenides are important for numerous technological advancements. However, the molecular mechanism of this process, including the nature of intermolecular association and conformational details of the self–assembled hybrids is still not well understood. Here, atomistic Molecular Dynamics (MD) simulation is employed to study the distinct adsorption behavior of ssDNA on a single–layer MoS2 in aqueous environment. The ssDNA sequences [T10, G10, A10, C10, U10, (GT)5, and (AC)5] are chosen on the basis that short ssDNA segments can undergo a spontaneous conformational change upon adsorption and allow efficient sampling of the conformational landscape. Differences in hybridization is attributed to the inherent molecular recognition ability of the bases. While the binding appears to be primarily driven by energetically favorable van der Waals π–stacking interactions, equilibrium structures are modulated by the ssDNA conformational changes. The poly–purines demonstrate two concurrently competing π–stacking interactions: nucleobase–nucleobase (intramolecular) and nucleobase–MoS2 (intermolecular). The poly–pyrimidines, on the other hand, reveal enhanced π–stacking interactions, thereby maximizing the number of contacts. The results provide new molecular–level understanding of ssDNA adsorption on the MoS2 surface and facilitate future studies in design of functional DNA/MoS2 structure–based platforms for DNA sequencing, biosensing (optical, electrochemical, and electronic), and drug delivery.

scholarly journals Corrosion Inhibition Mechanism of Steel Reinforcements in Mortar Using Soluble Phosphates: A Critical Review

Materials ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 6168
Author(s):  
David M. Bastidas ◽  
Ulises Martin ◽  
Jose M. Bastidas ◽  
Jacob Ress
Keyword(s):  
Corrosion Inhibition ◽  
Corrosion Inhibitors ◽  
Iron Phosphate ◽  
Inhibition Mechanism ◽  
Soluble Phosphate ◽  
Phosphate Ions ◽  
Ph Range ◽  
Ferrous Phosphate ◽  
Spontaneous Reaction ◽  
Phosphate Compounds

The corrosion inhibition mechanism of soluble phosphates on steel reinforcement embedded in mortar fabricated with ordinary Portland cement (OPC) are reviewed. This review focuses soluble phosphate compounds, sodium monofluorophosphate (Na2PO3F) (MFP), disodium hydrogen phosphate (Na2HPO4) (DHP) and trisodium phosphate (Na3PO4) (TSP), embedded in mortar. Phosphate corrosion inhibitors have been deployed in two different ways, as migrating corrosion inhibitors (MCI), or as admixed corrosion inhibitors (ACI). The chemical stability of phosphate corrosion inhibitors depends on the pH of the solution, H2PO4− ions being stable in the pH range of 3–6, the HPO42− in the pH range of 8–12, while the PO43− ions are stable above pH 12. The formation of iron phosphate compounds is a thermodynamically favored spontaneous reaction. Phosphate ions promote ferrous phosphate precipitation due to the higher solubility of ferric phosphate, thus producing a protective barrier layer that hinders corrosion. Therefore, the MFP as well as the DHP and TSP compounds are considered anodic corrosion inhibitors. Both types of application (MCI and ACI) of phosphate corrosion inhibitors found MFP to present the higher inhibition efficiency in the following order MFP > DHP > TSP.

Adsorption Behavior of Methimazole Monolayers on a Copper Surface and Its Corrosion Inhibition

2012 ◽  
Vol 116 (5) ◽  
pp. 3532-3538 ◽  
Author(s):  
Ying-Cheng Pan ◽  
Ying Wen ◽  
Lu-Yuan Xue ◽  
Xiao-Yu Guo ◽  
Hai-Feng Yang
Keyword(s):  
Corrosion Inhibition ◽  
Copper Surface ◽  
Adsorption Behavior

Electrochemical Corrosion Inhibition System for Photoresist Stripper for New Copper FPD Manufacturing

2007 ◽  
Vol 990 ◽  
Author(s):  
Seiji Inaoka ◽  
Sang In Kim
Keyword(s):  
Corrosion Inhibitor ◽  
Corrosion Inhibition ◽  
Corrosion Inhibitors ◽  
Electrochemical Corrosion ◽  
Inhibition Mechanism ◽  
Copper Corrosion ◽  
Photoresist Stripper ◽  
Copper Corrosion Inhibition

ABSTRACTDevelopment of photoresist stripper with copper compatibility is challenging as conventional corrosion inhibitors do not protect the metal as expected. Copper corrosion inhibition mechanism of newly developed photoresist stripper is proposed that significantly reduces copper corrosion with small amount of corrosion inhibitor.

Carbohydrate compounds as green corrosion inhibitors: electrochemical, XPS, DFT and molecular dynamics simulation studies

RSC Advances ◽  
2016 ◽  
Vol 6 (111) ◽  
pp. 110053-110069 ◽  
Author(s):  
M. Yadav ◽  
T. K. Sarkar ◽  
I. B. Obot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Corrosion Inhibition ◽  
Electrochemical Method ◽  
Corrosion Inhibitors ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Inhibition Effect ◽  
N80 Steel ◽  
Green Corrosion Inhibitors

Corrosion inhibition effect of 5,6-bis(2-(1H-benzo[d]imidazol-2-yl)hydrazono)hexane-1,2,3,4-tetraol (BIHT) and 5,6-bis(2-(1-methyl-1H-imidazol-2-yl)hydrazono)hexane-1,2,3,4-tetraol (MIHT) on N80 steel in 15% HCl was measured by electrochemical method.

Theoretical evaluation of corrosion inhibition performance of six thiadiazole derivatives

2020 ◽  
Vol 19 (02) ◽  
pp. 2050010
Author(s):  
Hongfu Mi ◽  
Wenhe Wang ◽  
Yaling Liu ◽  
Taiyang Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Mechanics ◽  
Corrosion Inhibition ◽  
Metal Surface ◽  
Alkyl Chain ◽  
Dynamics Simulation ◽  
Inhibition Mechanism ◽  
Theoretical Evaluation ◽  
Surface Corrosion

Corrosion inhibition mechanism of six 2-amino-5-alkyl-1,3,4-thiadiazole compounds, for metal surface corrosion was studied by combining quantum chemistry, molecular mechanics and molecular dynamics simulation methods. Molecular reactivity parameters such as [Formula: see text], [Formula: see text], Fukui index were obtained and revealed that the change in alkyl chain length has little influence on the reactivity of thiadiazole inhibitor molecules. Molecular mechanics calculation results show that the molecule with elongated alkyl chain could form self-assembled membrane with higher stability and coverage rate to prevent the diffusion of corrosive substances to metal surface. Molecular dynamics simulation revealed the -equilibrium adsorption behavior of these thiadiazole molecules on metal surface and the calculated results were in agreement with the experimentally determined inhibition efficiencies.

Sign in / Sign up

Export Citation Format

Share Document