Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations.

The development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. The computational assessment of organic corrosion inhibitors' performance is a crucial step towards the design of new task-specific materials. Herein, the electronic features, adsorption characteristics and bonding mechanisms of two pyridine oximes, namely 2-pyridylaldoxime (2POH) and 3-pyridylaldoxime (3POH), with the iron surface were investigated using molecular dynamics (MD), and self-consistent-charge density-functional tight-binding (SCC-DFTB) simulations.

Cinnamaldehyde-modified chitosan as a bio-derived corrosion inhibitor for acid pickling of copper: Microwave synthesis, experimental and computational study.

Chitosan (CS) was cross-linked using cinnamaldehyde (Cinn) in a single step procedure following microwave irradiation to produce cinnamaldehyde-modified chitosan (Cinn-CS). The synthesized Cinn-CS was used as a novel corrosion inhibitor for copper in 1 M hydrochloric acid. A comprehensive electrochemical investigation using the impedance measurements, and potentiodynamic polarization was undertaken, supported with surface analysis and computational studies.

The role of pH in corrosion inhibition of tin using the proline amino acid: theoretical and experimental investigations.

Herein, the effect of a mediums' pH on the interfacial interactions between proline (Pro) amino acid and tin metal was studied. In this work, acidic and near-neutral pH values were considered. DFT-based calculations and Monte Carlo simulations were carried out in the aqueous phase to understand the role of pH in Pro/tin interactions.

Aminotriazolethiol-functionalized chitosan as a macromolecule-based bioinspired corrosion inhibitor for surface protection of stainless steel in 3.5% NaCl.

Chitosan was chemically functionalized using aminotriazolethiol in a facile single-step synthesis. The macromolecule was evaluated as an inhibitor for corrosion of stainless steel in 3.5% NaCl solution.

Chitosan polymer as a green corrosion inhibitor for copper in sulfide-containing synthetic seawater.

The influence of chitosan on the copper corrosion in sulfide polluted synthetic seawater (SSW) containing 20 ppm of sulfide has been investigated for the first time. Potentiodynamic polarization measurements, electrochemical impedance spectroscopy at the open circuit potential and weight loss measurements were employed to assess the corrosion inhibition ability of chitosan. The impedance studies revealed that in the presence of chitosan at various concentrations, the charge transfer resistance increases.

A comparative study of electrochemical oxidation of methidation organophosphorous pesticide on SnO2 and boron-doped diamond anodes.

Background: Electrochemical oxidation considered to be among the best methods in waste water desalination and removing toxic metals and organic pesticides from wastewater like Methidathion. The objective of this work is to study the electrochemical oxidation of aqueous wastes containing Methidathion using boron doped diamond thin-film electrodes and SnO2, and to determine the calculated partial charge and frontier electron density parameters.

Results: Electrolysis parameters such as current density, temperature, supporting electrolyte (NaCl) have been optimized.