Rate Equations of Structure-Sensitive Catalytic Reactions with Arbitrary Kinetics

Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy.

Ex machina: A computational method for predicting rate constants for reactions within microporous zeolite catalysts with chemical accuracy has recently been reported. A key feature of this method is a stepwise QM/MM approach that allows accuracy to be achieved while using realistic models with accessible computer resources.

Tau Numerical Solution of Volterra Integro-Differential Equations With Arbitrary Polynomial Bases

Formation Kinetics of Structure H Gas Hydrate

This paper investigates the kinetics of structure H (sH) formation kinetics above and below the structure I (sI) formation equilibrium curve at temperatures of between 2°C and 6°C. Methane was used as a help gas and methylcyclohexane (MCH) was used as sH former. It was concluded that in the points above the sI formation equilibrium curve, at the first, the sI forms, and then converts to sH be...

Gas-Solid Catalytic Reactions

The outline of this chapter is as follows: *.1 will show some application areas together with the number of types of reactors available for carrying out gas-solid catalyzed reactions. Section *.2 will focus on the kinetic models suitable for describing these reactions. Section *.3 will show how to set up the reactor models and will also show the mass transport interactions need to be modeled. T...

Kinetics of biomass catalytic pyrolysis.

The Coats-Redfern method was used to analyze the kinetic characteristics of biomass catalytic pyrolysis, indicating that it can be described by multi-step reactions, rather than as a simple first-order reaction. Friedman model-free calculations were used to describe the starting reaction types and the corresponding initial kinetic parameters. Finally, nonlinear regression of biomass catalytic p...