Parametric study of thermal effects in reactive liquid chromatography

This work is focused on modeling and simulation of non-isothermal reactive liquid chromatography. The model is formed by a system of convection–diffusion-reaction partial differential equations. The simulation of non-isothermal reactive chromatography is generally a challenging task for a numerical scheme due to the nonlinearity of the convection-dominated mass and energy balance equations and because of stiffness of the reaction terms. A high resolution finite volume scheme, recently developed for isothermal chromatography, is extended to solve the non-isothermal processes. The scheme is robust and gives high order accuracy on coarse grids, resolves sharp discontinuities, and avoids numerical dispersion which may lead to incorrect solutions. Although, thermal effects are typically neglected, the results of systematic parametric studies demonstrate that temperature gradients can significantly influence conversion and separation in reactive liquid chromatography. To validate the results, several consistency tests are carried out. The results prove the accuracy of the numerical scheme and quantify the relevant thermal effects.

► We model and simulate non-isothermal reactive chromatographic process. ► For numerical approximation the high resolution finite volume scheme is used. ► The results were verified by consistency tests of mass and energy conservations. ► It was found that temperature gradients influence the conversion and separation. ► Conversion improves under non-isothermal condition as compared to isothermal one.