CoMo article makes it to the front page!
The article by Raphael Shirley, Jethro Akroyd, Luke A. Miller, Oliver R. Inderwildi, Uwe Riedel and, Markus Kraft has been highlighted in the journal "Combustion and Flame" in its 158th issue. The article presents a multi scale modelling approach of the flame synthesis of titania nanoparticles. Quantum chemistry calculations are used to provide mechanistic insight into the surface growth mechanism. The title figure illustrates how the final combustion model is informed by first principle considerations, mesoscale modelling and different sets of experimental data.
The editorial comment says:
"This paper illustrates how quantum chemistry calculations and model fitting can be combined to create an engineering model for the synthesis of titania nanoparticles under industrial conditions. This same methodology can be applied to other inorganic nanoparticles and nanoparticle composites. The careful study of the heterogeneous reactions on the surface of a nanoparticle provides valuable additional insight on the growth mechanisms of titania nanoparticles by gas phase reactions. This paper serves also as an example of how multi-physics models and data collaboration can be combined. We anticipate that the application of quantum chemistry and molecular dynamics will become more prominent in the future and invite more work on inorganic flame synthesis and heterogeneous combustion of inorganic materials."