TY - JOUR
T1 - Inhibitive effect of Clopidogrel as a green corrosion inhibitor for mild steel; statistical modeling and quantum Monte Carlo simulation studies
AU - Naseri, E.
AU - Hajisafari, M.
AU - Kosari, Ali
AU - Talari, M.
AU - Hosseinpour, S.
AU - Davoodi, A.
PY - 2018
Y1 - 2018
N2 - In this work, response surface method (RSM) is employed to design electrochemical experiments for assessment of a green organic molecule, namely Clopidogrel from cardiovascular drugs class, as a corrosion inhibitor for mild steel in sulfuric acid solution. Mathematical models based on multiple regressions are generated to estimate the influence of the affecting factors like acid concentration, solution temperature and inhibitor concentration on the inhibitive performance of Clopidogrel. The corrosion rates are measured experimentally using potentiodynamic polarization technique. The calculated Langmuir adsorption energy reveals that Clopidogrel adsorbs both physically and chemically onto the mild steel surface and the adsorption type is almost independent of the environmental factors. The adsorption mechanism of Clopidogrel is computed through quantum chemical calculations, confirming that this compound can replace water molecules from the surface upon its adsorption to the metal substrate. The simulation results are approved experimentally using an inherently surface sensitive tool, sum frequency generation spectroscopy (SFG).
AB - In this work, response surface method (RSM) is employed to design electrochemical experiments for assessment of a green organic molecule, namely Clopidogrel from cardiovascular drugs class, as a corrosion inhibitor for mild steel in sulfuric acid solution. Mathematical models based on multiple regressions are generated to estimate the influence of the affecting factors like acid concentration, solution temperature and inhibitor concentration on the inhibitive performance of Clopidogrel. The corrosion rates are measured experimentally using potentiodynamic polarization technique. The calculated Langmuir adsorption energy reveals that Clopidogrel adsorbs both physically and chemically onto the mild steel surface and the adsorption type is almost independent of the environmental factors. The adsorption mechanism of Clopidogrel is computed through quantum chemical calculations, confirming that this compound can replace water molecules from the surface upon its adsorption to the metal substrate. The simulation results are approved experimentally using an inherently surface sensitive tool, sum frequency generation spectroscopy (SFG).
KW - Clopidogrel
KW - Green corrosion inhibitor
KW - Mild steel
KW - Monte Carlo simulation
KW - Sulfuric acid
KW - Sum frequency generation (SFG) spectroscopy
KW - Surface response method
UR - http://www.scopus.com/inward/record.url?scp=85051395360&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2018.08.050
DO - 10.1016/j.molliq.2018.08.050
M3 - Article
AN - SCOPUS:85051395360
SN - 0167-7322
VL - 269
SP - 193
EP - 202
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
ER -