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        Predicting the interaction between organic layer and metal substrate through DFTB and electrochemical approach for excellent corrosion protection

        Abdelkarim Chaouiki,Farah Hazmatulhaq,Da In Han,Aisha H. Al-Moubaraki,Mohamed Bakhouch,고영건 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.114 No.-

        Despite the growing interest in dealing with how to control the corrosion behavior of steel alloys viaorganic corrosion inhibitors (CIs), the adsorption mechanism of CIs has remained less understood withrespect to the physical–chemical interactions as well as the self-assembly of organic coatings, whichmight be the primary sources for excellent electrochemical resistance. For this purpose, a new carbocycliccompound, namely 4-Hydroxy-3-(2-methoxybenzoyl)-2,6-bis(4-methoxylphenyl)-4-(2-methoxyphenyl)cyclohexane-1,1dicarbonitrile (PTC), was synthesized as a sustainable-green corrosion inhibitor for mildsteel (MS) in HCl solution in a bid to understand the organic-metal mechanism, the adsorption behavior,and the correlation between charge transfer phenomena and corrosion properties of PTC compound. NMR(1H and 13C) spectroscopy, electrochemical techniques and surface analysis were used to characterize andevaluate the inhibitive performance of PTC compound on the metal substrate. The electrochemical resultsrevealed that the PTC inhibitor exhibited high corrosion resistance with inhibition efficiency reaches92.86 % at 103 M due to the significant growth of organic layer sealing the micro-defects present in corrodedmetal. Furthermore, the PTC inhibitor showed good performance at all temperatures (303–333 K)studied and maintained protective ability at the maximum temperature. Then, the protective layerassembled by the adsorption of PTC inhibitor presents robust protection and reliable corrosion stability. Multi-level theoretical calculations based on density functional theory (DFT), density functional basedtight-binding (DFTB) and molecular dynamic (MD) simulations were performed to explore the corrosionprotection mechanism activated by the presence of PTC inhibitor. As a result, the PTC-surface interactionsare mainly dominated by the formation of strong covalent bonds such as N–Fe and O–Fe in the paralleladsorption geometries, in which the formation of the organic layer is consistent with improved chargetransfer behavior. Thus, the PTC molecule was preferentially adsorbed through polar functional groupsand exhibits high adsorption energy (–6.43 eV), resulting from self-assembly triggered by an organicmetalinteraction. This was confirmed experimentally by the results of electrochemical assessments,which showed that reliable and excellent barrier properties were provided for more than 72 h owingto the significant role of functional groups in the p–p interactions of adsorbed PTC molecule. Finally,the computational perspectives provide a profound explanation for the interfacial mechanism of thePTC molecule and show a good correlation with the experimental observations.

      • KCI등재

        Bubble formation in high-viscosity liquids in step-emulsification microdevices

        Sheng Mi,Chunying Zhu,Abdelkarim Chaouiki,Taotao Fu 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.114 No.-

        Bubble formation in high-viscosity liquids in step-emulsification microdevices is presented. Nitrogen isused as the dispersed phase. Glycerol aqueous solutions with concentration more than 60% (w/w) areused as the continuous phase to show the effect of high viscosity liquid. It was found that the transitionof flow patterns of gas–liquid two-phase flow can be divided into two categories: bubbly flow and parallelflow. Compared with the cases in low viscosity liquid, the wettability with wall was deteriorated andthe resistance in chamber were enhanced, greatly. All of these effects cause different performance ofinterface evolution during bubble formation and the volume and formation frequency after pinchingoff. Therefore, the relative magnitude of pressure variation between chamber and gas inlet was changedto affect the flow pattern and monodispersity when the operation conditions were changed.

      • Improved corrosion resistance of mild steel in acidic solution by hydrazone derivatives: An experimental and computational study

        Lgaz, Hassane,Chung, Ill-Min,Albayati, Mustafa R.,Chaouiki, Abdelkarim,Salghi, Rachid,Mohamed, Shaaban K. Elsevier 2020 Arabian journal of chemistry Vol.13 No.1

        <P><B>Abstract</B></P> <P>Poor corrosion resistance of mild steel (MS) is a serious concern in many industrial applications. Application of corrosion inhibitors is a possible solution to combat steel corrosion. As yet, there is very little research reported focusing on hydrazone derivatives as corrosion inhibitors, here we present a combined experimental and theoretical study of the adsorption of three newly synthesized hydrazones (HDZs), namely, (E)-N′-(4-(dimethylamino)benzylidene)-2-((2,3-dimethylphenyl)amino)benzohydrazide (HDZ-1), (E)-2-((2,3-dimethylphenyl)amino)-N′-(4-methylbenzylidene)benzohydrazide, (HDZ-2) and (E)-N′-benzylidene-2-((2,3-dimethylphenyl)amino)benzohydrazide (HDZ-3) on the MS surface in 1 M HCl. The interaction of HDZs and the metal surface was investigated using electrochemical techniques, X-ray photoelectron spectroscopy (XPS), DFT and molecular dynamic (MD) simulations. XPS shows that inhibitor molecules form a stable layer on steel surface through chemical and physical interactions. HDZs adsorption onto the steel surface was found to follow Langmuir model. Furthermore, electrochemical measurement results demonstrated that our developed inhibitors act as of mixed-type (anodic and cathodic), with HDZ-1 showing the highest polarization resistance and lowest corrosion current density. Scanning electron microscope (SEM) was used to examine the surface morphology of the steel samples. The new hydrazones showed significantly improved steel corrosion resistance, which provides opportunities to explore the inhibitive activity of structurally similar compounds.</P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>

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