The switching point between kinetic and thermodynamic control

Abstract

On the detailed modelling of high temperature nanoparticles synthesis, by Markus Kraft (UK). Session chair: Kevin Van Geem. 09:40 Coffee break. In room 3 (Blanquaert), parallel session overlapping with ICCK in rooms 1 and 2, session chair Geraldine Heynderickx: 10:00 A heterogeneous multi-scale dynamic model for simulation of catalytic reforming reactors, by Grigorios Pantoleontos (Greece). 10:25 Efficient method for the calculation of rate coefficients of elementary reactions in the gas phase, by Andrey Koksharov (Germany). 10:50 New observation of water gas shift equilibrium in flames, by Wendong Wu (USA). 11:15 On reactive settling of activated sludge, by Raimund Bürger (Chile). 11:40 Parameter fitting: Which algorithm to choose? by Benoît Celse (France). 12:05 Probing pore blocking effects on multiphase reactions at the particle level using a discrete model, by Guanghua Ye (UK / China). 12:30 A comparative study of optimization algorithms for a cellular automata model, by Saurajyoti Kar (India). 12:55 Lunch and Poster session: The Sectional Quadrature Method of Moments (SQMOM): An Application to Liquid-liquid Extraction Columns by Semer Alzyod (Germany); Slow Manifolds identification for dimensionality reduction of chemical kinetics: a computational route by Alessandro Ceccato (Italy); Traits of regularity in stochastic chemical kinetics: analogy with the "Slow Manifolds" feature in deterministic kinetics by Paolo Nicolini (Italy / Czech Republic); Mathematical description of the kinetics of photochemical reactions by KatalinŐsz; Exact analytical solution of a non-linear reaction-diffusion problem for full range of parameters values-multiplicity and dead zone coexistence and Modeling of gas flow-usefulness of the Laplace transform and CAS-type programs by Mirosłav K. Szukiewicz (Poland). Session chair for the afternoon: Denis Constales. Location: room Vermeylen. 14:00 Plenary lecture: Quadrature-Based Moment Methods in Chemical Engineering, by Rodney O. Fox (USA). 15:00 Coping with heterogeneity and stochasticity in microbial processes, by Denis Pischel (Germany). 15:25 The switching point between kinetic and thermodynamic control of competitive reactions, by Daniel Branco Pinto (Belgium) 15:50 Fischer-Tropsch Synthesis SSITKA simulation: balancing between model complexity, computational effort and relevance of the included features, by Jonas Van Belleghem (Belgium) 16:15 Novel heuristics for mediating radical chain reactions: a stochastic simulation of the synthesis of copolymers with tailored monomer sequences, by Paul H.M. Van Steenberge (Belgium) 16:40 Calibration And Analysis Of A Direct Contact Membrane Distillation Model Using Monte Carlo Filtering and good modelling practice, by I. Hitsov (Belgium)

Proton transfer reactions: From photochemistry to biochemistry and bioenergetics

“…Chemical and biochemical reactivity is conventionally described in broad terms of kinetic versus thermodynamic control [21] , [48] . Classically, the lowest activation barrier among the various reaction paths determines the kinetic control, whereas the relative free energies of the reactant and the final products determine the thermodynamic control.…”

Nonequilibrium Thermodynamics in Biochemical Systems and Its Application

“…Their results pointed out that irreversible reactions cannot be involved in any cycles to prevent divergence of entropy production, and are also in accordance with stochastic theory. Some other notable results are obtained in the last decades following similar methodology [55][56][57][58][59][60][61][62]. This mean-field methodology to study thermodynamics is traditionally Brussels School would use.…”

A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model

“…The general case approaches the special case in this example when k 2 is >50. This kind of parallel reaction system has been studied by Branco et al [2], who developed a concept for the determination of the switching point between kinetic and thermodynamic control for cases when one of the reactions is very rapid, whereas the second one is thermodynamically favored. The same phenomenon can be seen in Figure 6: S is the kinetically favored product, with a rapidly increasing concentration in the beginning, but with an increasing reaction time the concentration of R becomes higher because it is favored by thermodynamics, i.e., its formation has a higher equilibrium constant.…”