An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals

Abstract

Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD simulation has emerged as an instrument to investigate the interactions at the interface between the inhibitor molecule and the metal surface. Combined with experimental measurement, theoretical examination from MD simulation delivers useful information on the adsorption ability and orientation of the molecule on the surface. It relates the microscopic characteristics to the macroscopic properties which enables researchers to develop high performance inhibitors. Although there has been vast growth in the number of studies that use molecular dynamic evaluation, there is still lack of comprehensive review specifically for corrosion inhibition of organic inhibitors on ferrous metal in acidic solution. Much uncertainty still exists on the approaches and steps in performing MD simulation for corrosion system. This paper reviews the basic principle of MD simulation along with methods, selection of parameters, expected result such as adsorption energy, binding energy and inhibitor orientation, and recent publications in corrosion inhibition studies.

Técnicas experimentais e teóricas aplicadas ao estudo de inibidores orgânicos de corrosão em meio ácido

“…Os estudos teóricos nesta área estão concentrados em três tipos de cálculos: Teoria do Funcional da Densidade (TFD), Dinâmica Molecular (DM) e Monte Carlo (MC). Os cálculos de dinâmica molecular e Monte Carlo, que dão ênfase na energia de adsorção das moléculas de inibidor na superfície metálica, são complementares aos resultados obtidos a partir dos cálculos TFD e ajudam na elucidação dos mecanismos de ação dos inibidores (G. Gece, 2008;Goyal et al, 2018;Haris et al, 2021;Obot et al, 2015a;Oukhrib et al, 2021).…”

The effectiveness of Tamarindus Indica extracts as a metal corrosion inhibitor in various circumstances

“…Theoretical analysis from MD simulation, when combined with experimental measurement, provides useful information on the adsorption ability and orientation of the molecule on the surface. It connects microscopic properties to macroscopic properties, allowing researchers to create high-performance inhibitors (Haris et al , 2021).…”

Review on the Recent Development of Fatty Hydrazide as Corrosion Inhibitor in Acidic Medium: Experimental and Theoretical Approaches

“…MD simulation, the trajectory of each atom that describe each configuration of atoms within a small-time interval in real-time is possible to be simulated by repeating the measurement of the potential energy, force and acceleration from the position and velocity of each atom. The potential energy that acts on an atom can be obtained from two categories which are bonded (bonds, angles, and dihedrals) and non-bonded (van der Waal and Columbic) interactions [55]. The position of each atom as a function of time can be predicted by calculating their acceleration via the integration of Newton's law of motion [56].…”

“…Meanwhile, the binding energy also explains the adsorption strength of the inhibitor on the metal surface. In the corrosion inhibitor perspective, the binding energy is the energy required for the inhibitor molecule to desorb from the metal surface due to bond dissociation [55]. Hence the greater value of the binding energy will increase the attraction force between the inhibitor molecule and the metal surface increasing the inhibition efficiency.…”