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Journal of Materials Science and Nanotechnology | Volume: 3

March 20-21, 2019 | London, UK

Materials Science and Materials Chemistry

International Conference on

Quantum and Monte-Carlo molecular dynamics investigations of the liquid anti-corrosive

performance of a series of macrocyclic polyethers with a thiadiazolic core

Aziz Aboulmouhajir, A Mahsoune, K Sadik

and

S Byadi

Hassan II University, Morocco

he corrosion inhibitive performance, in acidic medium, of

a series of macrocyclic polyether compounds containing a

thiadiazolic core: n-MCTH (n=1-5) which differ by the oxygen

number in the macrocyclic polyether part, was studied on

the basis of their degree of planarity, their global quantum

electronic molecular descriptors and their local electronic

proprieties (Fukui indices, Electrostatic molecular potential,

Natural population atomic charges, Natural bond orbitals

interaction) as well as their deformation capacity to adhere

onto the metal surface, by using DFT calculations and Monte-

Carlo system dynamics simulation. The proton affinity locating

the most favorable site of protonation was evaluated and the

competitiveness between neutral and protonated species

in vacuo and in aqueous solution was also considered. The

molecule 5-MCTH was found more reactive in vacuo and in

aqueous phase. Moreover, the Fe-(N9N10)-like interaction

involving 5-MCTH was found to be the strongest, in

accordance with electrochemical and gravimetric results.

Speaker Biography

Aziz Aboulmouhajir has completed his PhD in Molecular Modeling and spectroscopy,

at the age of 25 years from Instelling Antwerpen University in Belgium with High

Distinction. He is holder of the STAS Prize of the Royal Academy of Sciences, Letters

and Arts of Brussels, in Belgium. For the last ten years, he was head of the Molecular

Modeling and Spectroscopy E2MS Team at Chouaib Doukkali University. He is currently

professor and director of several thesis projects in Molecular Recognition and

spectroscopy in Hassan II University (Morocco).