Modeling Surface Engineering: Use of Polymetallic Iron Cages and Computer Graphics To Understand the Mode of Action of a Corrosion Inhibitor

Abstract

Simple organic molecules can have many functions. The active ingredient in the corrosion inhibitor 3-(4-methylbenzoyl)propionate works because it addresses the metal sites of a surface through carboxylate groups, forms hydrogen bonds with surface hydroxide groups (see picture), and provides excellent surface coverage through efficient packing of substituted aromatic groups.

Molecular dynamics simulations to aid the rational design of organic friction modifiers

“…as in Fig. 5) is adsorbed more strongly than methyl stearate or stearyl alcohol which interact with the surface via hydrogen bonds [4,[9][10][11].…”

Cation Effect in the Corrosion Inhibition Properties of Coumarate Ionic Liquids and Acrylic UV-Coatings

“…Over the years many different organic and organometallic compounds have been investigated as corrosion inhibitors [6,7]. The mechanism of action of organic corrosion inhibitors is based on the adsorption onto the surface to form a protective film which displaces water from the metal and protects it against deterioration due to attack by aggressive species such as chloride ions.…”

“…This process is neither physical nor purely chemical adsorption, but usually a combination of both processes [8][9][10]. Effective organic corrosion inhibitors usually contain heteroatoms (nitrogen, oxygen, sulfur or phosphorous) with lone electron pairs and moieties with π-electrons (aromatic rings and multiple bonds) that can interact with free d-orbital of the metal, favoring the adsorption process [6,7]. In addition, ionic charges as well as long aliphatic chains usually have a beneficial role in the adsorption process of the inhibitors [11,12].…”

Metal-free coumarate based ionic liquids and poly(ionic liquid)s as corrosion inhibitors

“…12 In fact, it is reported that the carboxylate group has the ability to create a hydrogen bond with the hydroxide groups of the surface, that contributes to the formation of surface complexes which acts as a barrier against corrosion. 15,16 Interestingly, metal-free organic inhibitors such as ionic liquids have also shown promising performance in corrosion applications and are of great interest due to their effectiveness at wide range of temperatures, compatibility with protected materials, good solubility in water, low costs and relatively low toxicity. 17 In a pioneering work, Alison L. Chong et al reported synthesis of salts based on imidazolium cation and carboxylate anions showing an effective corrosion inhibition.…”