اخبار و اعلانات

 آمار

تعداد نشریات418
تعداد شماره‌ها10,005
تعداد مقالات83,625
تعداد مشاهده مقاله78,454,276
تعداد دریافت فایل اصل مقاله55,469,460
Shojaie, Fahimeh, Mirzai-Baghini, Nasser. (1394). Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 6(4), 297-310. doi: https://doi.org/10.1007/s40090-015-0052-x
Fahimeh Shojaie; Nasser Mirzai-Baghini. "Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds". نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 6, 4, 1394, 297-310. doi: https://doi.org/10.1007/s40090-015-0052-x
Shojaie, Fahimeh, Mirzai-Baghini, Nasser. (1394). 'Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds', نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 6(4), pp. 297-310. doi: https://doi.org/10.1007/s40090-015-0052-x
Shojaie, Fahimeh, Mirzai-Baghini, Nasser. Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 1394; 6(4): 297-310. doi: https://doi.org/10.1007/s40090-015-0052-x

Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds

International Journal of Industrial Chemistry
دوره 6، شماره 4، بهمن 2015، صفحه 297-310
نوع مقاله: research article
شناسه دیجیتال (DOI): https://doi.org/10.1007/s40090-015-0052-x
نویسندگان
Fahimeh Shojaie* 1؛ Nasser Mirzai-Baghini2
1Department of Photonic, Institute of Science and High Technology and Environmental Sciences, Graduate University of Advanced Technology, Kerman, Iran
2Imperial College Reactor Centre, Silwood Park, Ascot, Berkshire, UK
چکیده
Quantum chemical calculations based on density functional theory method were performed on two pyrimidine derivatives which may be used as corrosion inhibitors for austenitic stainless steel. The quantum chemical properties of the two pyrimidine derivatives that are most relevant to their potential action as corrosion inhibitors have been calculated. To explain the inhibition performance of the pyrimidine derivatives, their local reactivities were analyzed through Fukui functions. The binding energies of the inhibitors with the surface of austenitic stainless steels were studied. A model has been suggested to calculate the approximate inhibition efficiencies of the pyrimidine derivatives. All calculations were carried out in both gas and liquid phases.
کلیدواژه‌ها
Quantum chemical descriptors؛ Corrosion inhibitors؛ Density functional theory (DFT)؛ Austenitic stainless steel؛ Quantitative structure and activity relationship (QSAR)؛ Molecular dynamics simulation
آمار
تعداد مشاهده مقاله: 13


سامانه مدیریت نشریات علمی. قدرت گرفته از سیناوب