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Full-Text Articles in Computational Chemistry
Inhibition Mechanism Of Imidazoline Derivate In Simulated Water From Deep Gaswell Containing Co2, Yuan Lu, He-Xia Liu, Jing-Mao Zhao
Inhibition Mechanism Of Imidazoline Derivate In Simulated Water From Deep Gaswell Containing Co2, Yuan Lu, He-Xia Liu, Jing-Mao Zhao
Journal of Electrochemistry
The electrochemical method and atomic force microscope(AFM) were applied to study the inhibition mechanism of Im-D,an imidazoline derivate inhibitor,for mild steel in CO2 saturated solution.The imidazoline derivate can inhibit effectively CO2 corrosion,make the steel surface smoother and belongs to the anodic controlled mixed-type inhibitor.Its adsorption on the surface of mild steel is a spontaneous and exothermic process accompanied by the decrease of entropy and follows the Langmuir adsorption isothermal equation.The lower temperature will facilitate the process.The changes in the apparent activation energy(Ea) and the pre-exponential factor(A) of the corrosion reaction before and after the addition of inhibitor were …
Simulation Of A Packed-Bed Electrochemical Reactor With Cooled Cathode For Continuously Producing Glyoxylic Acid By Oxalic Acid, Qing-Biao Li, Xiao-Hui Hu, Xue-Yun Chen, Wei Li, Yu-Zhong Su, Jun Li
Simulation Of A Packed-Bed Electrochemical Reactor With Cooled Cathode For Continuously Producing Glyoxylic Acid By Oxalic Acid, Qing-Biao Li, Xiao-Hui Hu, Xue-Yun Chen, Wei Li, Yu-Zhong Su, Jun Li
Journal of Electrochemistry
Oxalic acid electrochemical reduction has been suggested as an important technology to produce glyoxylic acid;the packed-bed electrochemical reactor with cooled cathode(PERCC)has been proposed to solve the problem of lower space-time-yield that appeared in the parallel electrode reactor.Based on the mass balance equations,charge balance equations and kinetics equations of the system,a two-dimensional reactor model was established to describe the continuous operation process for producing glyoxylic acid from oxalic acid by PERCC.Using the orthogonal collocation method,the model equations could be numerically solved,and the glyoxylic concentration along the reactor length could be simulated.The modeling results indicated that the glyoxylic concentration increased quickly at …
Computational Models To Predict The Inhibition Of Cytochrome P450 3a4 By Selected Natural Compounds, Sushma Thotakura
Computational Models To Predict The Inhibition Of Cytochrome P450 3a4 By Selected Natural Compounds, Sushma Thotakura
Theses and Dissertations
Cytochrome P450 3A4 (CYP3A4) plays a pivotal role in the metabolism of xenobiotics. Methylenedioxobenzene containing natural products have been shown to inhibit CYP3A4. Given that these compounds are widely distributed in nature there is a strong potential for drug interaction with many plants used for dietary or medicinal purposes. In this research we have developed two different computational models (Comparative Molecular Field Model and Artificial Neural Network Model) to assist in the identification of potentially strong inhibitors that could be further studied for potential inhibitory effects. These models were used to screen for the CYP3A4 inhibitory effects of 100 naturally …