Parameter estimation in kinetic models of complex heterogeneous catalytic reactions using Bayesian statistics
Dmitry Yu. Murzin, Johan Wärnå, Heikki Haario, Tapio Salmi
Abstract
Abstract Kinetic analysis of the gas-phase and liquid phase hydrogenation of toluene to methylcyclohexane on Ni catalysts was performed. For complex reaction mechanisms comprising several kinetically significant steps, nonlinear regression, while giving an adequate description of experimental data, leads to kinetic parameters which are poorly defined. The approach based on Bayesian statistics allows identification of the values of such parameters which are the most statistically probable.
Topics & Concepts
MethylcyclohexaneKinetic energyBayesian probabilityTolueneNonlinear regressionStatisticsCatalysisNonlinear systemThermodynamicsIdentification (biology)Phase (matter)MathematicsStatistical physicsRegression analysisChemistryPhysicsOrganic chemistryBiologyBotanyQuantum mechanicsNuclear reactor physics and engineeringHeat transfer and supercritical fluidsCatalysis and Oxidation Reactions