Covid-19 and nanoform zinc oxide interaction: a forcite module of materials studio software study

Djefaflia, R.; Lerari, Djahida; Bachari, K

doi:10.5958/0974-4509.2019.00001.9

Cited by 3 publications

(1 citation statement)

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“…It can be used to calculate energy, optimize geometry or determine the trajectory of a system. Forcite module has been extensively used for a broad range of properties determination in countless types of system such as the interaction property of nanoform zinc oxide with Covid19, the mechanical properties of polyvinyl chloride/highdensity polyethylene composite, the mechanism of Schiff base as an anticancer drug and a lot more [76][77][78]. On top of that, Forcite is the most frequently used module for corrosion inhibition studies using MD simulation reported in the literature [45,[79][80][81][82].…”

Section: Simulation Toolmentioning

confidence: 99%

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

Haris

Sobri

Yusof

et al. 2020

Metals

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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.

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