Importance of mass and enthalpy conservation in the modeling of titania nanoparticles flame synthesis

TL;DR

This paper demonstrates that neglecting mass and enthalpy conservation in modeling high-concentration titania nanoparticle flames causes significant errors in temperature and species predictions, emphasizing the need for accurate conservation considerations.

Contribution

It highlights the importance of including mass and enthalpy conservation in simulations of nanoparticle synthesis when particle concentrations are high.

Findings

Neglecting particle phase enthalpy causes up to 70% error in temperature profiles.

Ignoring differential diffusion results in about 15% error in TiO₂ mole fraction.

High nanoparticle concentration significantly impacts combustion modeling accuracy.

Abstract

In most simulations of fine particles in reacting flows, including sooting flames, enthalpy exchanges between gas and particle phases and differential diffusion between the two phases are most often neglected, since the particle mass fraction is generally very small. However, when the nanoparticles mass fraction is very large representing up to 50% of the mixture mass, the conservation of the total enthalpy and/or the total mass becomes critical. In the present paper, we investigate the impact of mass and enthalpy conservation in the modeling of titania nanoparticles synthesis in flames, classically characterized by a high conversation rate and consequently a high nanoparticles concentration. It is shown that when the nanoparticles concentration is high, neglecting the enthalpy of the particle phase may lead to almost 70% relative error on the temperature profile and to relative errors on the main titania species mass fractions and combustion products ranging from 20% to 100%. It is also established that neglecting the differential diffusion of the gas phase with respect to the particle phase is also significant, with almost 15% relative error on the TiO$_2$ mole fraction, although the effect on combustion products is minor.