Kinetic models, chemical

E. James Davis, Microchemical Engineering The Physics and Chemistry of the Microparticle Selim M, Senkan, Detailed Chemical Kinetic Modeling Chemical Reaction Engineering of the Future... 

DETAILED CHEMICAL KINETIC MODELING CHEMICAL REACTION ENGINEERING OF THE... 

Because of the relative ease of determining the system state by equilibrium calculations relative to experiments or detailed kinetics models, chemical equilibrium analysis has been the traditional approach to CVD process modeling. An extensive literature exists for the Si-Cl-H CVD system (7) and the As-Ga-Cl-H VPE process (I). The analysis of MOCVD systems has been limited by the lack of thermodynamic data. A recent equilibrium analysis of the MOCVD of GaAs (83, 84) is a good source of data for the GaAs system. 

David, M.-O., Gref, R., Nguyen, T. Q., Neel, J. (1991). Pervaporation—esterification coupling. Part I. Basic kinetic model. Chemical Engineering Research and Design, 69, 335—340. 

G. S. Yablonsky, D. Constales, S. O. Shekhtman, and J. T. Cleaves, The Y-procedure how to extract the chemical transformation rate from reaction-diffusion data with no assumption on the kinetic model, Chemical Engineering Science, vol. 62, pp. 6754-6767,2007. 

Another important problem in the atmospheric chemistiy models of Titan is the handling of the uncertainty of reaction branching ratios. This can be an important issue for the uncertainty analysis of many other reaction kinetic models. Chemical kinetic databases provide the uncertainty of rate coefficients independently of each other. Yet, for multichannel reactions using a direct method, it is easier to measure the overall rate coefficient than the rate coefficients of the constituent reaction steps. The branching ratios are then determined in other measurements. However, it is important to note that the branching ratios are correlated, since their sum has a unit value. Carrasco et al. (Carrasco and Pemot 2007 Plessis et al. 2010) demonstrated that the correlated branching ratios follow a Dirichlet distribution. The method was applied to the case of Titan ionospheric chemistry and used for the estimation of the effect of branching ratio correlations on the uncertainty of calculated concentrations. 

Senkan SM. Detailed chemical kinetic modeling chemical reaction engineering of the future. Adv Chem Eng. 1992 18 95-192. 

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