A theoretical analysis on a multi-bed pervaporation membrane reactor during livulinic acid esterification using the computational fluid dynamic method

Pervaporation is a peculiar membrane separation process, which is considered for integration with a variety of reactions in promising new applications. Pervaporation membrane reactors have some specific uses in sustainable chemistry, such as the esterification processes. This theoretical study based on the computational fluid dynamics method aims to evaluate the performance of a multi-bed pervaporation membrane reactor (including poly (vinyl alcohol) membrane) to produce ethyl levulinate as a significant fuel additive, coming from the esterification of levulinic acid. For comparison, an equivalent multi-bed traditional reactor is also studied at the same operating conditions of the aforementioned pervaporation membrane reactor. A computational fluid dynamics model was developed and validated by experimental literature data. The effects of reaction temperature, catalyst loading, feed molar ratio, and feed flow rate on the reactor's performance in terms of levulinic acid conversion and water removal were hence studied. The simulations indicated that the multi-bed pervaporation membrane reactor results to be the best solution over the multi-bed traditional reactor, presenting the best simulation results at 343 K, 2 bar, catalyst loading 8.6 g, feed flow rate 7 mm3/s, and feed molar ratio 3 with levulinic acid conversion equal to 95.3% and 91.1% water removal.