Systematic approach for modeling reaction networks involving equilibrium and kinetically-limited reaction steps

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• 作者：Olga Walz ; Caroline Marks ; Jö ; rn Viell ; Alexander Mitsos ; ^{amitsos@alum.mit.edu}
• 关键词：AE ; algebraic equation ; AV ; algebraic variable ; DAE ; differential algebraic equation ; DE ; differential equation ; DV ; differential variable ; NMR ; nuclear magnetic resonance ; ODE ; ordinary differential equation ; PDAE ; partial-differential algebraic equation ; WGS ; water gas shift
• 刊名：Computers & Chemical Engineering
• 出版年：2017
• 出版时间：4 March 2017
• 年：2017
• 卷：98
• 期：Complete
• 页码：143-153
• 全文大小：994 K
• 卷排序：98

文摘

A systematic modeling approach for reaction networks is presented. Approach allows to simultaneously model kinetic and equilibrium reaction steps. Resulting system can be solved with standard DAE integrators. Modeling approach is easy to apply.