Guimin Qiao
China University of Petroleum
ParticleFiltrationImidazoline receptorIonComputational chemistryPhysical chemistryReactivity (chemistry)Medicinal chemistryOrganic chemistryMolecular modelInorganic chemistryChemistryMetallurgyMaterials scienceCorrosionInteraction energyQuantum chemistryMolecular mechanicsCorrosion inhibitorBenzimidazoleCarbon steelAlkylMoleculeMembraneMolecular dynamicsDiffusionMonolayerMicrostructure
Publications 4
#1Lijun Yu (China University of Petroleum)H-Index: 3
#2Jun Zhang (China University of Petroleum)H-Index: 28
Last. Yingze Zhang (China University of Petroleum)H-Index: 64
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In this article, the inhibition efficiency of imidazoline derivatives with different alkyl chain was investigated from aspect of diffusion using molecular dynamics method. The diffusion coefficient of three corrosive ions in the inhibitor membrane was proposed to evaluate the inhibition efficiency, and three related parameters, fractional free volume of membrane, interaction energy between membrane and particle, mobility of inhibitor membrane, were also discussed to illuminate the diffusion perf...
11 CitationsSource
#1Jun Zhang (China University of Petroleum)H-Index: 28
#2Weizhao Yu (China University of Petroleum)H-Index: 3
Last. Yang Ti (China University of Petroleum)H-Index: 1
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Abstract Diffusion of corrosive particles inside inhibitor films consisting of 2-mercaptobenzimidazole (2-SH-BI), 2-aminobenzimidazole (2-NH 2 -BI), 2-methylbenzimidazole (2-CH 3 -BI), and benzimidazole (BI) was investigated by molecular dynamics simulation. Diffusion coefficients of various corrosive particles in the films were calculated, following the same order of 2-SH-BI 2 -BI 3 -BI 2-NH 2 -BI > 2-CH 3 -BI > BI, which is in good accordance with published experimental results.
47 CitationsSource
#1Jun Zhang (China University of Petroleum)H-Index: 28
#2Guimin Qiao (China University of Petroleum)H-Index: 4
Last. Lijun Yu (China University of Petroleum)H-Index: 3
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Abstract Corrosion inhibition performance of four 1-R-2-undecyl-imidazoline compounds (R CH 2 COOH (A), CH 2 CH 2 OH (B), CH 2 CH 2 NH 2 (C) and H (D)) for carbon steel was evaluated by quantum chemistry and molecular mechanics methods. Results indicated that the hydrophilic groups (R) have remarkable influence on molecular reactivity, binding strength between self-assembled monolayer (SAM) and Fe surface, and compactness of the inhibitor SAM. The inhibition efficiency evaluated via theoretical ...
154 CitationsSource
#1Jinxiang Liu (China University of Petroleum)H-Index: 8
#2Weizhao Yu (China University of Petroleum)H-Index: 3
Last. Guimin Qiao (China University of Petroleum)H-Index: 4
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Corrosion inhibiting performance of 1-hydroxyethyl-2-heptadecylimidazoline (A) and 1-aminoethyl-2-heptadecylimidazoline (B) for mild steel was evaluated by combination of quantum chemistry calculation, molecular mechanics, and molecular dynamics simulation. The calculated results by quantum chemistry method demonstrated that frontier orbitals of A and B molecules are mainly located on imidazoline rings, and molecule B possesses higher reactivity than molecule A. The calculated results by molecul...
41 CitationsSource