Maryam Dehdab
Young Researchers and Elite Club, Bushehr Branch, Islamic Azad University, Bushehr, Iran
[ 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...
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