Methyl ester sulfonation with sulfur trioxide derived from oleum is possible under special conditions on a pilot plant scale. Quantum chemical calculations were used to study the relative stability between intermediates in the proposed mechanism. In this report an analysis of a mathematical model for a falling film sulfonation reactor is presented. It aims to estimate the temperature and conversion profiles of the thin film. The model treats the heat released and the trioxide sulfur dissolution assuming that the film theory is applicable. The temperature and concentration gradients can exist across the film during the chemical reaction. The equations were solved using finite differences. The most important data obtained by the mathematical model for a subsequent correlation with the properties of the reagents and product are the conversion, the density and viscosity of the sulfonic product. The results indicate an increase in the axial temperature of the liquid film and the conversion from the top reactor in accordance with the experimental results. It considers that at the upper section of the reactor the reaction is controlled by means of mass transfer due to gas phase turbulence. A mild conversion on the reactor bottom means that the liquid phase controls the mass transfer due to the amounts of sulfur trioxide transferred into the film which produces changes in the film composition.
We call molecular modeling to the application of suitable laws in the analysis of phenomena occurred at scales less than those accounted for by the macroscopic world. Such different scales (including micro-, meso- and macroscales), can be linked and integrated in order to improve understanding and predictions of complex physical chemistry phenomena, thus originating a global or multiscale analysis. A considerable amount of chemical engineering phenomena are complex due to the interrelation among these different realms of length and time. Multiscale modeling rises as an alternative for an outstanding mathematical and conceptual representation of such phenomena. This adequate representation may help to design and optimize chemical and petrochemical processes from a microscopic point of view. Herein we present a brief introduction to both molecular and multiscale modeling methods. We also comment and examine opportunities for applying the different levels of modeling to the analysis of industrial problems. The fundamental mathematical machinery of the molecular modelling theories is presented in order to motivate the study of these new engineering tools. Finally, we show a classification of different strategies for applying multilevel analysis, illustrating various examples of each methodology.
A mechanism for the sulfonation of methyl esters with sulfur trioxide is proposed herein. Reactions were studied in a falling film reactor and stability of the intermediate species verified by Density Functional Theory calculations at the B3LYP/6-31G(d) level. Mechanistic suppositions and experimental facts asserted a second order kinetic.
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