Process Simulation Modelling of the Catalytic Hydrodeoxygenation of 4-Propylguaiacol in Microreactors

Abstract

A process simulation model was created using Aspen Plus to investigate the hydrodeoxygenation of 4-propylguaiacol, a model component in lignin-derived pyrolysis oil, over a presulphided NiMo/Al2O3 solid catalyst. Process simulation modelling methods were used to develop the pseudo-homogeneous packed bed microreactor. The reaction was conducted at 400 °C and an operating pressure of 300 psig with a 4-propylguaiacol liquid flow rate of 0.03 mL·min−1 and a hydrogen gas flow rate of 0.09 mL·min−1. Various operational parameters were investigated and compared to the experimental results in order to establish their effect on the conversion of 4-propylguaiacol. The parameters studied included reaction temperature, pressure, and residence time. Further changes to the simulation were made to study additional effects. In doing so, the operation of the same reactor was studied adiabatically, rather than isothermally. Moreover, different equations of state were used. It was observed that the conversion was enhanced with increasing temperature, pressure, and residence time. The results obtained demonstrated a good model validation when compared to the experimental results, thereby confirming that the model is suitable to predict the hydrodeoxygenation of pyrolysis oil.

Experimental and Process Modelling Investigation of the Hydrogen Generation from Formic Acid Decomposition Using a Pd/Zn Catalyst

“…The decomposition of formic acid reaction was modelled using the software Aspen Plus V11. The model selected to accurately predict the behaviour of the vapour-liquid equilibrium of the reaction system was the non-random two-liquid (NRTL) model [44]. The process-modelling studies were performed in a batch reactor with a 100 mL volume and a temperature range of 30-60 • C. Characteristically, 10 mL of the required concentration of formic acid was deposited into the batch reactor.…”

“…We utilised the capabilities of Aspen Plus to develop a simple innovative reaction system by integrating the phase-equilibrium exercises. It has been observed that both CFD and process-simulation modelling have the ability to predict different reactions with similar results [44]. The production of H 2 from the decomposition of formic acid has been investigated using a 2%Pd 6 Zn 4 catalyst in a batch reactor.…”