Numerical approximation of a nonisothermal two-dimensional general rate model of reactive liquid chromatography

A nonlinear and nonisothermal two-dimensional general rate model is formulated and approximated numerically to allow quantitatively analyzing the effects of temperature variations on the separations and reactions in liquid chromatographic reactors of cylindrical geometry. The model equations form a nonlinear system of convection-diffusion-reaction partial differential equations coupled with algebraic equations for isotherms and reactions. A semidiscrete high-resolution finite volume method is modified to approximate the system of partial differential equations. The coupling between the thermal waves and concentration fronts is demonstrated through numerical simulations, and important parameters are pointed out that influence the reactor performance. To evaluate the precision of the model predictions, consistency checks are successfully carried out proving the accuracy of the predictions. The results allow to quantify the influence of thermal effects on the performance of the fixed beds for different typical values of enthalpies of adsorption and reaction and axial and radial Peclet numbers for mass and heat transfer. Furthermore, they provide useful insight into the sensitivity of nonisothermal chromatographic reactor operation.