Quantum Chemistry

The group's work on population balance modelling has allowed particle interactions to be coupled with detailed gas-phase and surface chemistry mechanisms enabling very detailed modelling of nanoparticle synthesis processes. For many systems however, the detailed chemistry mechanisms required for this modelling are currently unknown. Recent advances in computational chemistry and computer power allow the necessary thermochemical information and activation energies to be calculated ab initio.

The gas phase oxidation of TiCl4 to form titanium dioxide (TiO2) nanoparticles has been performed in industry for over 50 years, and is the main production method for millions of tonnes of titania pigment each year. Despite the importance of this process, the detailed chemistry remains unknown.

To make progress with this project, we are using Density Functional Theory (DFT) to determine the thermochemistry of intermediate species and transition states for the chemical mechanism. We are also using Plane-Wave DFT to investigate adsorption, diffusion, and reaction of species on the surface of a TiO2 crystal, essential for detailed understanding of the surface-growth mechanisms of these nanoparticles.

The picture shows the highest occupied molecular orbital of the species Ti2O2Cl4, an intermediate in the oxidation of TiCl4.

Recent Associated Preprints

220: Dynamic polarity of curved aromatic soot precursors

ref: Technical Report 220, c4e-Preprint Series, Cambridge, 2019 by Jacob W. Martin, Angiras Menon, Chung Ting Lao, Jethro Akroyd, and Markus Kraft

214: Ion-induced soot nucleation using a new potential for curved aromatics

ref: Technical Report 214, c4e-Preprint Series, Cambridge, 2018 by Kimberly L. Bowal, Jacob W. Martin, Alston J. Misquitta, and Markus Kraft

207: Flexoelectricity and the formation of carbon nanoparticles in flames

ref: Technical Report 207, c4e-Preprint Series, Cambridge, 2018 by Jacob W. Martin, Maria Botero, Radomir I. Slavchov, Kimberly L. Bowal, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft

Recent Associated Presentations


Funding has generously been provided by Huntsman.