کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
468205 | 698196 | 2013 | 24 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Complexities in modeling of heterogeneous catalytic reactions
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی کامپیوتر
علوم کامپیوتر (عمومی)
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
Catalysts are omnipresent in the chemical industry. Understanding of catalytic chemical reactions is crucial for a rational development of catalysts. The present paper describes approaches for simulating phenomena in heterogeneous catalysis on a molecular level. Modeling of porous structures and their fractal surfaces will be presented. Simulation of adsorption and diffusion of reactants and products inside the pores by means of various Monte Carlo and Molecular Dynamics algorithms is described, followed by quantum chemical methods for calculating reactions on the active centers. Optimization of pore structures and multiscaling procedures complete the picture.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computers & Mathematics with Applications - Volume 65, Issue 10, May 2013, Pages 1674–1697
Journal: Computers & Mathematics with Applications - Volume 65, Issue 10, May 2013, Pages 1674–1697
نویسندگان
Frerich J. Keil,