Quantum chemical calculations and molecular dynamic simulation studies on the corrosion inhibition of aluminium metal by myricetin derivatives

Abstract

Corrosion inhibition potentials of three myricetin derivatives, myricetin 3-0-alpha rhamnopyranoside (MAP),
myricetin 3-0-beta -D-glucopyranoside (MBT) and 4’-methoxy myricetin 3-0-alpha-L-rhamnopyranoside (4MT) on
aluminium surface have been studied by quantum chemical calculations and molecular dynamic simulation. Quantum
chemical parameters such as EHOMO, ELUMO, ∆E, μ, χ
, η
, σ
and fraction of electron transferred from inhibitor molecule to
aluminium metal (∆N) have been calculated and used to predict the inhibition efficiency of the inhibitor molecules.
Local reactivity of the molecules have been analysed by means of Fukui indices. Nevertheless, adsorption interaction
of the molecules with aluminium (110) surface was analysed by forcite quench molecular dynamic simulation. HOMO
and LUMO distribution together with local reactivity of the molecules indicated that the active regions of the
molecules are located on myricetin ring and hydroxyl (OH) group of the molecules. The molecular dynamic
simulation shows that the values of the adsorption energies are negatively less than 100Kcal/mol which indicates a
strong physisorption of the molecules onto the aluminium surface. By considering all the studied quantum chemical
parameters and the values of adsorption energy obtained from molecular dynamic simulation, a trend could be
inferred interms of inhibition efficiency of the molecules as 4MT>MAP>MBT.