Acetone hydrogenation in a fixed bed reactor packed with spherical catalyst particles was simulated to study the effects of inlet gas velocity and particle diameter on hydrogenation reaction. Computational results show that the catalyst particles in the reactor are almost isothermal, and the high isopropanol concentration appears at the lee of the particles. With the increase of inlet velocity, the outlet isopropanol mole fraction decreases, and the total pressure drop increases drastically. Small diameter catalyst particles are favorable for acetone hydrogenation, but result in large pressure drop.
Intra-particle mass and heat transfer plays an important role in performance of the exothermic fixed-bed reactor for an isopropanol–acetone–hydrogen chemical heat pump. In this work, an exothermic fixed-bed reactor model, taking into account the actual packing structure, is established in the commercial software Fluent. A 120°segment of a tube with tube-to-particle diameter ratio(n) of4, where realistic particles are packed and set to porous media, is used to simulate the 3D external flow, concentration and temperature fields in the exothermic packed-bed reactor. The influence of catalyst particle diameter(dp) and micropore diameter(d0) on the intra-particle temperature,species distribution, reaction rate and selectivity is discussed. The appropriate dpand d0 are obtained. Simulation results showed that intra-particle temperature gradient is not obvious. Large dpand small d0 lead to remarkable gradient of reaction rate inside the catalyst particle and the decrease in the catalyst efficiency and reduce the acetone conversion and the selectivity in isopropanol. The optimal results reveal that the spherical catalyst with dpof 1 mm and dporeof 10 nm is appropriate for high-temperature acetone hydrogenation.
Fixed-bed reactors randomly packed with catalysts have many disadvantages that may adversely affect the desired chemical reaction.The increasingly used monolithic reactor,in contrast,has many operational advantages;however,for a kinetically-controlled reaction,it does not contain sufficient catalyst to sustain the reaction.To address the problems associated with both randomly packed-bed reactor and the monolithic reactor,a structured packed-bed reactor was proposed and mathematical models were built for randomly packed-bed reactor and structured packed-bed reactor.Their respective performances were compared when applied to the exothermic reaction of the isopropanol-acetone-hydrogen chemical heat pump system.The results showed that the structured packed-bed reactor performed better in terms of pressure drop and heat transfer capacity,and had a lower radial temperature gradient,indicating that this reactor had a higher effective heat conductivity.Isopropanol on the catalyst particle surfaces was more concentrated near the tube wall because a wall effect existed in the boundary layer around the particle-wall contact points.
