کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
173913 458617 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Application of runaway reaction mechanism generation to predict and control reactive hazards
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Application of runaway reaction mechanism generation to predict and control reactive hazards
چکیده انگلیسی

Many industrial incidents are caused by thermal runaway reactions. Therefore, a good understanding of runaway reactions is necessary to predict and control reactive hazards. A detailed kinetic modeling approach is proposed to simulate runaway reactions under industrial conditions. This paper addresses the first step of this approach—mechanism generation. Computational chemistry was employed to estimate thermodynamic properties of reactants, intermediates, and products, and the Evans–Polanyi linear free energy relationship was used to estimate activation barriers of elementary reactions. To illustrate this mechanism generation approach, hydroxylamine is used as an example. The distribution of the predicted final products agrees with experimental results.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computers & Chemical Engineering - Volume 31, Issue 3, 19 January 2007, Pages 121–126
نویسندگان
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