Modeling of Non-catalytic Supercritical Water Oxidation of Phenol

Abstract

Abstract The non-catalytic supercritical water oxidation (SCWO) of phenol was modeled using Gopalan-Savage and Thornton-Savage global and network rates. Comparison of experimental data for the phenol conversion with the numerical predictions of this study indicated very close compatibility. Applying the validated model, the phenol conversion and selectivity of various products were studied as a function of effective parameters such as feed phenol concentration, reactor residence time, feed temperature, and feed oxygen concentration. The results of modeling analysis show that an appropriate elevated temperature range (460°C < T <500°C) and long residence time (≈90 s) reduce the concentration of hazardous products (i.e., dimers, dibenzofuran, dibenzo-p-dioxin) and maximize the selectivity of environmental benign products such as water and carbon dioxide. Also, high oxygen concentration (≈0.01 mol/L) increase water and carbon dioxide yield. Moreover, high feed phenol concentrations cause a shortcoming for the SCWO system in terms of phenol conversion and selectivity of desirable environmental products. As a consequence, the feed phenol concentration of ≤2 × 10−3 mol/L is recommended as the appropriate condition.