Matrix analysis of corrosion inhibition phenomena: Theoretical technique for inhibitor prediction and pre-selection
نویسندگان
چکیده مقاله:
Matrix Analysis of Corrosion Inhibition Phenomena (MACIP), in which an inhibitor isconsidered as a point in a multi-dimensional virtual efficiency space, was performed on somepyridine derivatives. The needed molecular parameters such as HOMO and LUMO energylevels, charge densities on hetero atom, dipole moment, heat of formation, and total energyvalues were obtained by means of semi-empirical quantum chemical methods; such as the AM1,MNDO, MINDO/3, and PM3. The obtained results for 3,5- dimethyl pyridine and 2,4- dimethylpyridine reveal out the fact that the last molecule is a better corrosion inhibitor as indicated inliterature.
منابع مشابه
matrix analysis of corrosion inhibition phenomena: theoretical technique for inhibitor prediction and pre-selection
matrix analysis of corrosion inhibition phenomena (macip), in which an inhibitor isconsidered as a point in a multi-dimensional virtual efficiency space, was performed on somepyridine derivatives. the needed molecular parameters such as homo and lumo energylevels, charge densities on hetero atom, dipole moment, heat of formation, and total energyvalues were obtained by means of semi-empirical q...
متن کاملTheoretical 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...
متن کاملsimulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water
abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...
CORROSION INHIBITION OF COPPER IN ACID MEDIUM BY DRUGS: EXPERIMENTAL AND THEORETICAL APPROACHES
The inhibition performances of nafcillin (III), methicillin (II) and penicillin G (I) on the corrosion of copper in HCl was studied and tested by weight loss, Tafel polarization, SEM, UV-vis spectrophotometry, molecular dynamics method and quantum chemical calculations. Polarization curves indicated that the studied inhibitors act as mixed-type inhibitors. The values of inhibition efficiency an...
متن کاملExperimental and Theoretical Studies of Hydroxyethyl Cellulose as Inhibitor for Acid Corrosion Inhibition of Mild Steel and Aluminium
Hydroxyethyl cellulose (HEC) was studied as corrosion inhibitor for mild steel and aluminium in 0.5 M H2SO4 solution using weight loss and electrochemical techniques. The results revealed that HEC inhibited corrosion of mild steel and aluminium in sulphuric acid environment. Inhibition efficiency was found to depend on concentration of the inhibitor. Impedance results revealed that HEC was adso...
متن کاملCorrosion Inhibition of Mild Steel in Acidic Solution by Apricot Gum as a Green Inhibitor
The inhibitive effect of apricot gum AG on mild steel in 0.5 M phosphoric acid solution was investigated by potentiodynamic polarization, electrochemical impedance spectroscopy EIS, linear polarization resistance and electrochemical noise EN techniques. The inhibition efficiency increased with increasing AG concentration up to a certain value and decreased with increasing temperature. Polarizat...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ذخیره در منابع من قبلا به منابع من ذحیره شده{@ msg_add @}
عنوان ژورنال
دوره 2 شماره 2
صفحات 79- 86
تاریخ انتشار 2009-06-20
با دنبال کردن یک ژورنال هنگامی که شماره جدید این ژورنال منتشر می شود به شما از طریق ایمیل اطلاع داده می شود.
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023