Experimental and computational studies on some thiazole derivatives as corrosioninhibitors for mild steel in HCl medium

Steel corrosion inhibitory performance of ۵ samples of thiazole derivatives was examined in ۱ M HClsolution by potentiodynamic polarization method at different inhibitor concentrations. Also, the inhibitionmechanism at the atomic level was investigated by combining quantum mechanics and molecular dynamicsstudies. Simulations have been used to reveal the relationship between chemical structure and performance ofinhibitors. Analyses of experimental observations, theoretical adsorption energy, frontier orbitals, reactivity andradial distribution function showed that inhibitor II (having a naphthalene ring) has the best performance againststeel corrosion in HCl environment

کلیدواژه ها:

Inhibitor ، Corrosion ، DFT ، Simulation