On efficient modelling of radical production in cavitation assisted reactors.

Process intensification by cavitation is gaining widespread attention due to the benefits that the intense bubble collapse conditions can provide, yet, several knowledge gaps exist in the modelling of such systems. This work studies the numerical prediction of single bubble dynamics and the various approaches that can be employed to estimate the changes in the chemical composition of cavitating bubbles. Specific emphasis is placed on the prediction of the radical production rates during bubble collapse and the computational performance, with the aim of coupling the single bubble dynamics to flow models for reactor hydrodynamics. The results reveal that the choice of chemical reaction approach has virtually no effect on the bubble dynamics, whereas the predicted radical production rates can differ substantially. It is found that evaluating the radical production only on temperature peaks, an approach commonly followed in literature, may result in the most erroneous estimations (on average 12.8 times larger than those of the full kinetic model), while a simplified kinetic model yields more accurate predictions (2.3 times larger) at the expense of increased computational times. Continuous evaluation of the bubble content by assuming equilibrium when the bubble temperature is above a certain threshold (≈1500K) is shown to be capable of predicting total radical production values close to those estimated by solving the kinetics of a detailed reaction model (19.8% difference), as well as requiring only 22.2% more computational costs compared to simulations without chemical reaction modelling. Such an equilibrium approach is therefore recommended for future studies aiming to couple flow simulations with single bubble dynamics to accurately predict radical production rates in cavitation devices, involving numerous bubbles following different flow trajectories. Furthermore, an algebraic expression that successfully approximates the full kinetic simulation results is proposed as a function of the initial nucleus size and the time integral of the liquid pressure when it is under vapor pressure. Such a model can be applied in modelling efforts that do not require local instantaneous radical concentrations, and paves the way for efficient closure modelling of radical production in CFD simulations of hydrodynamic reactors.