Hydrocarbon reaction model

C complexes, 32 185-186 CFjHCFjH, 39 340 chemisorption complexes, 32 170-172 CjH, enthalpies, 37 141, 143 "C-labeling studies, 25 166-172 commercial, 6 197 complex molecules, 30 58-72 medium-sized rings, 30 68-72 polymethylcycloalkanes, 30 59-65 substituted aromatics, 30 65-68 cyclic-acyclic product ratio, 30 8-9 cycloalkanes, 30 68-69 function, hydrogen pressure, 30 12, 15-16 hydrocarbon reaction models, 32 202-205 hydrogenolysis and, 23 93, 103 interconversion, 30 81-82 isopentane, 30 17 label scrambling, 30 7, 12-13 mechanism, 30 5-16 bifunctional, 30 4 catalyst particle size and, 30 72-85 concerted, 30 20... 

Alman, D. A. Ruzic, D. N. Brooks, J. N. (2000). A hydrocarbon reaction model for low temperature hydrogen plasmas and an application to the Joint European Torus. Phys. Plasmas, Vol. 7, pp. 1421-1432... 

Savage, P.E. Pyrolysis of a binary mixture of complex hydrocarbons— reaction modeling. Chem. Eng. Sci. 45, 859-873 (1990)... 

Chemical vapor deposition (CVD) of carbon from propane is the main reaction in the fabrication of the C/C composites [1,2] and the C-SiC functionally graded material [3,4,5]. The carbon deposition rate from propane is high compared with those from other aliphatic hydrocarbons [4]. Propane is rapidly decomposed in the gas phase and various hydrocarbons are formed independently of the film growth in the CVD reactor. The propane concentration distribution is determined by the gas-phase kinetics. The gas-phase reaction model, in addition to the film growth reaction model, is required for the numerical simulation of the CVD reactor for designing and controlling purposes. Therefore, a compact gas-phase reaction model is preferred. The authors proposed the procedure to reduce an elementary reaction model consisting of hundreds of reactions to a compact model objectively [6]. In this study, the procedure is applied to propane pyrolysis for carbon CVD and a compact gas-phase reaction model is built by the proposed procedure and the kinetic parameters are determined from the experimental results. 

The term prompt NO derives from the fact that the nitrogen in air can form small quantities of CN compounds in the flame zone. In contrast, thermal NO forms in the high-temperature post-flame zone. These CN compounds subsequently react to form NO. The stable compound HCN has been found in the flame zone and is a product in very fuel-rich flames. Chemical models of hydrocarbon reaction processes reveal that, early in the reaction, O atom concentrations can reach superequilibrium proportions and, indeed, if temperatures are high enough, these high concentrations could lead to early formation of NO by the same mechanisms that describe thermal NO formation. 

D. A Speculative Model of Hydrocarbon Reactions on Metals and Alloys... 

The replenishment of the vacancy can be directly from the gas phase or indirectly from the catalyst. In the latter case, the oxygen mobility within the catalyst is so large that bulk oxygen can diffuse to the vacancy. Then oxygen from the gas phase reoxidizes the lattice on sites which differ from hydrocarbon reaction sites. In a steady state, the rate of catalyst oxidation will be equal to the rate of reduction by the substrate. The steady state degree of reduction, equivalent to the surface coverage with oxygen, is determined by the ratio of these two rates. Kinetic models based on these principles are called redox models, for which the simplest mathematical expression is... 

Global reactions models have historical significance. Their formulation is largely due to the global nature of analytical output of hydrocarbon mixtures in the 1940s and 50s. Additional advantages of these models include their easy formulation and solution. 

Ross and Shu [38], discussing the computer modelling of hydrocarbon pyrolysis for olefin production, classify reaction models in four categories in order of increasing sophistication empirical, semi-kinetic, stoichiometric and mechanistic. Most concepts of this classification are included in Table 3 with, however, a more classical meaning of the word stoichiometry. 

Typically, direct oxidation of fuel hydrocarbons is modeled as either an instantaneous reaction, or as a reaction that is controlled by first-order ... 

Available reaction-transport models describe the second regime (reactant transport), which only requires material balances for CO and H2. Recently, we reported preliminary results on a transport-reaction model of hydrocarbon synthesis selectivity that describes intraparticle (diffusion) and interparticle (convection) transport processes (4, 5). The model clearly demonstrates how diffusive and convective restrictions dramatically affect the rate of primary and secondary reactions during Fischer-Tropsch synthesis. Here, we use an extended version of this model to illustrate its use in the design of catalyst pellets for the synthesis of various desired products and for the tailoring of product functionality and molecular weight distribution. 

In the case of the multifunctional porous catalysts, such as are familiar in hydrocarbon reactions, the situation is somewhat different from that in the model above. In the model above, the diffusion problem is confined to a volume of space where catalytic activities (the sources and sinks) occur only at its boundaries. In the present case a volume element of (porous solid) space is permeated by both diffusive resistance as well as distributed catalytic sources or sinks. 

The following describes results of three, relatively simple chemical reactions involving hydrocarbons on model single crystal metal catalysts that illustrate this general approach, namely, acetylene cyclotrimerization and the hydrogenation of acetylene and ethylene, all catalyzed by palladium. The selected reactions fulfdl the above conditions since they occur in ultrahigh vacuum, while the measured catalytic reaction kinetics on single crystal surfaces mimic those on reahstic supported catalysts. While these are all chemically relatively simple reactions, their apparent simplicity belies rather complex surface chemistry. 

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