Open AccessCapsaicinoids as Green Corrosion Inhibitors: Quantum Chemical and Monte Carlo Simulation Studies
Author(s) -
Eka Junaidi,
Agus Purwoko,
Saprizal Hadisaputra,
Zohrul Iskandar,
Saprini Hamdiani
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23023
Subject(s) - corrosion , chemistry , monte carlo method , corrosion inhibitor , gravimetric analysis , density functional theory , computational chemistry , organic chemistry , statistics , mathematics
The corrosion inhibition test of capsaicinoids extract from peppers has been previously reported usinggravimetric and electrochemical analysis. Results showed that capsaicinoids have good potential ascorrosion inhibitors because of their high corrosion inhibition efficiency. However, it should be notedthat several types of capsaicinoids are present in the capsaicinoids extract. This variation causes previousstudy to be unable to identify the compounds with the most potential as corrosion inhibition. In presentstudy, the density functional theory (DFT), ab initio and Monte Carlo simulation studies explain theproblem. The quantum parameters of the four major compounds in capsaicinoids such as capsaicin,dihydrocapsaicin, nordihydrocapsaicin and homocapsaicin were compared to predict the compoundwith the highest corrosion inhibition. The Monte Carlo simulation study was applied to study theinteraction mechanism between capsaicinoids and metal surfaces. The quantum parameter has linearitywith the adsorption energy of capsaicinoids on the metal surface. The most significant role in inhibitingcorrosion was shown by homocapsaicin, followed by capsaicin, dihydrocapsaicin and norcapsaicin.The theoretical study is expected to bridge the gap in an experimental study in designing an effectivecorrosion inhibitor.