Thermodynamically consistent modeling of a liquid-phase nonisothermal packed-bed reactor

The equilibrium-limited steady-state nonisothermal behavior of an integral packed-bed reactor is described for the liquid-phase synthesis of ethyl ter t-butyl ether with a model that is inherently consistent with thermodynamic s. It involves a coupled one-dimensional mass- and enthalpy-balance equatio ns with temperature-dependent thermochemical properties and reaction equili bria. The model accounts for the nonideal nature of the liquid-phase reacti on system by utilizing species activities in the rate expression for the re versible reaction, which is also consistent with thermodynamic equilibrium. Experiments agreed well with theory with all of the kinetic, thermodynamic and other physicochemical parameters being obtained from independent exper iments, indicating that the theoretical approach is robust. Further, the re sults clearly endorse the use of species activities rather than concentrati on, or mole fractions, in the rate expression for the nonideal liquid-phase reactions. There is a paucity of such studies in the literature, especiall y for liquid-phase nonisothermal packed-bed reactor analysis.