مهندسی شیمی ایران

مهندسی شیمی ایران

شبیه‌سازی دینامیک مولکولی تبدیل هیدروژنی نرمال هپتان برروی کاتالیست :Pt/MSU تأثیر مورفولوژی و توپولوژی کاتالیست بر رفتار آن از دیدگاه نفوذ و سینتیک

نوع مقاله : مقاله پژوهشی

نویسندگان
1 دانشجوی دکتری مهندسی شیمی، دانشگاه اراک
2 استاد مهندسی شیمی، دانشگاه اراک
3 استادیار شیمی فیزیک، دانشگاه صنعت نفت
چکیده
دینامیک مولکولی فرایند تبدیل هیدروژنی نرمال هپتان برروی کاتالیست دوعاملی Pt/MSU بهروش مونت کارلو شبیهسازی شدهاست. در این تحقیق با تحلیل مورفولوژی و توپولوژی (ریخت‌شناسی و جای‌شناسی) ساختار کاتالیست، کارایی و رفتار آن در ازای نفوذ ذرات خوراک درون حفره‌ها و کانال‌های ارتباطدهندۀ منافذ، دفع از ساختار و انتخابپذیری محصولات از دیدگاه نفوذ و سینتیک در بازۀ دمایی 723-573 کلوین و فشار اتمسفریک ارزیابی شدهاست. نتایج حاصل از نفوذ
نشان داده که متوسط مربع جابه‌جایی(MSD) نرمال آلکانها روند افزایشی با دما داشتهاست. حداکثر MSD برای ایزومرهای تکشاخه و چندشاخه بهترتیب ۴۵۰۰۰ و A2 ۲۵۰۰۰ است. ضریب نفوذ برای ایزومرهای تکشاخه، چندشاخه و متان بهترتیب 8/91 و 3/54 و m2/s۴۵۷ است. در شبیه‌سازی سینتیکی، سرعت تبدیل خوراک، فعل و انفعال متقابل ذرات برمبنای محاسبات DFT وتابع پتانسیل مورس بهدست آمده و منشأ عمدۀ ترکیبات کرک و ایزومرها مشخص شدهاست.
کلیدواژه‌ها

موضوعات


عنوان مقاله English

Molecular Dynamic Simulation of N-Heptane Hydroconversion Over Pt/MSU Catalyst: Effect of Catalyst Morphology and Topology on Performance from Diffusion and Kinetic Point of View

نویسندگان English

M. J. Asadi Nasab 1
A. Moghadassi 2
E. Joudaki 2
T. Hamoule 3
1 Ph. D. Student in Chemical Engineering, Arak University
2 Professor of Chemical Engineering, Arak University
3 Assistant Professor of Physical Chemistry, Petruleum University of Technology
چکیده English

A molecular dynamic simulation study of n-heptane hydro conversion over bifunctional Pt/MSU catalyst have been accomplished. Investigating morphology and topology of catalyst structure, the performance of catalyst through diffusing feed as particles, passing through pores and connecting channels have been analyzed. Furthermore, product selectivity and other specific structural properties in the range of 573-723K and atmospheric pressure have been assessed from diffusion and kinetic point of view. The result of diffusion illustrates that the MSD of n-alkanes has incremental trend with temperature. Maximum MSD for monobranched (MB) and multibranched (MTB) isomers are 45000 and 25000A2 respectively. Diffusion coefficient for MB, MTB and methane are 91.8, 54.3 and 457m2/s. From kinetic simulation, the feed conversion, pairwise lateral interaction according to DFT calculation and Morse potential function are achieved and the source of cracked and isomer products have been specified.

کلیدواژه‌ها English

Hydro Conversion
Morphology
Topology
Selectivity
Diffusion
Kinetic
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