کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
77404 | 49165 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
کاتالیزور
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
Grand canonical Monte Carlo simulations have been carried out to investigate the adsorption of water from the vapor phase into the zeolite silicalite. For truly hydrophobic micropores, the simulations predict essentially no adsorption of water at low pressures, followed by rapid pore filling as pressure is increased. The effect of silanol defects in real silicalite samples was explored through simulations using “seeded” water molecules to represent hydrophilic defects. These defects promote adsorption of some water at low pressures, as molecules form hydrogen-bonded clusters around the defects. The defects also shift the pore filling to a lower pressure than in the completely hydrophobic material.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Microporous and Mesoporous Materials - Volume 90, Issues 1–3, 20 March 2006, Pages 293–298
Journal: Microporous and Mesoporous Materials - Volume 90, Issues 1–3, 20 March 2006, Pages 293–298
نویسندگان
Chen E. Ramachandran, Shaji Chempath, Linda J. Broadbelt, Randall Q. Snurr,