Nanoscale Study of Water Adsorption in Nanostructured Adsorbents, Dipole Moment Effects
Publish place: 07th International Congress on Chemical Engineering
Publish Year: 1390
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
ICHEC07_457
تاریخ نمایه سازی: 25 فروردین 1394
Abstract:
Nanostructured materials can play a prominent role in separation of water from hydrocarbon streams in petroleum industries. A grand canonical Monte Carlo simulation has been carried out to investigate the effect of dipole moment on adsorption of water in zeolites at nanaoscale. The water-water interactions were described using the famous TIP4P and SPC water models. A TrAz form of PN potential functions was used to calculate the water-zeolite interactions. The Ewald summation was applied in the case of coulombic interactions. The framework structures were considered periodic and rigid. Dipole moment of water model was optimized, reaching a good agreement with experiments.
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Authors
Arash Khosravi
School of Chemical Engineering, College of Engineering, University of Tehran, Iran Department of Chemical Engineering, AmirKabir University of Technology, Tehran, Iran
Hamid Modarress
Department of Chemical Engineering, AmirKabir University of Technology, Tehran, Iran
Hossein Dashti
Enhanced Oil Recovery Research Center, Shiraz University, Iran
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