Numerical approximation of a two-dimensional non-equilibrium model of non-isothermal liquid chromatography considering core-shell particles

Abstract

A nonlinear and non-isothermal two-dimensional lumped kinetic model (2D LKM) is solved numerically to simulate the transport of multi-component mixtures in fixed-bed liquid chromatographic columns of cylindrical geometry packed with core-shell particles. The model considers axial and radial dispersions, interfacial mass, and heat transfers, nonlinear adsorption, and rectangular pulse injections. It is formed by a nonlinear system of partial differential equations coupled with differential and algebraic equations. A semi-discrete high-resolution finite volume scheme (HR-FVS) is extended and applied to approximate the model equations. A few case studies related to single and multi-component elution are considered to illustrate the effects of important parameters, such as core radius fraction, enthalpy of adsorption, radial and axial-dispersion coefficients, equilibrium constant, as well as film mass and heat transfer coefficients. A typical performance criterion is adopted to quantify the influence of thermal effects on the process performance and to evaluate the optimum value of inert core radius. The results obtained in various case studies are useful for understanding and upgrading liquid chromatographic processes considering non-isothermal conditions and core-shell particles.