title: Scale-up of batch kinetic models.
abstract: The scale-up of batch kinetic models was studied by examining the kinetic fitting results of batch esterification reactions completed in 75 mL and 5 L reactors. Different temperatures, amounts of catalysts, and amounts of initial starting reagents were used to completely characterize the reaction. A custom written Matlab toolbox called GUIPRO was used to fit first-principles kinetic models directly to in-line NIR and Raman spectroscopic data. Second-order kinetic models provided calibration-free estimates of kinetic and thermodynamic reaction parameters, time dependent concentration profiles, and pure component spectra of reagents and product. The estimated kinetic and thermodynamic parameters showed good agreement between small-scale and large-scale reactions. The accuracy of pure component spectra estimates was validated by comparison to collected NIR and Raman pure component spectra. The model estimated product concentrations were also validated by comparison to concentrations measured by off-line GC analysis. Based on the good agreement between kinetic and thermodynamic parameters and comparison between actual and estimated concentration and spectral profiles, it was concluded that the scale-up of batch kinetic models was successful.
authors.affiliation: Department of Chemistry, East Carolina University, Greenville, NC 27858, USA.
authors.forename: Maryann
authors.initials: M
authors.lastname: Ehly
authors.forename: Paul J
authors.initials: PJ
authors.lastname: Gemperline
authors.forename: Alison
authors.initials: A
authors.lastname: Nordon
authors.forename: David
authors.initials: D
authors.lastname: Littlejohn
authors.forename: J Katy
authors.initials: JK
authors.lastname: Basford
authors.forename: Martin
authors.initials: M
authors.lastname: De Cecco
mesh_terms: D002626:Chemistry, Pharmaceutical / Q000379:methods; D008956:Models, Chemical; D010599:Pharmacokinetics; D013816:Thermodynamics