Sayyed Mostafa Habibi-Khorassani

[ 1 ] - Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors

Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum chemical parameters such as hardness (η), electrophilicity (ω),polarizability (α), dipole momen...