Influence of Reaction Parameters on the First Principles Reaction Rate Modeling of a Platinum and Vanadium Catalyzed Nitro Reduction

This paper describes the influence of key reaction parameters on the development of a rate model which can be used to forecast starting material conversion independent of scale. A nitro reduction was examined via first principles reaction progress modeling. The reaction parameters, most notably hydrogen partial pressure and agitation rate, influenced the choice of rate model. At lower hydrogen partial pressures, the reaction rate was influenced by gas to liquid mass transfer, hydrogen pore diffusion, and the rate of the surface reaction during the course of the overall reaction. No single model could be generated to explain the rate observations at lower hydrogen partial pressures. At higher hydrogen partial pressures, a kinetic reaction model was used to generate an equation to forecast the substrate concentration as a function of time and reaction parameters. This reaction model was confirmed to be independent of scale provided that the mass transfer coefficient exceeded a minimum threshold value. The model can be used to set an appropriate design space for key reaction parameters and negates the need to validate the design space at scale.