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

315: Question-answering system for combustion kinetics

Laura Pascazio, Dan N. Tran, Simon D. Rihm, Jiaru Bai, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Technical Report 315, c4e-Preprint Series, Cambridge, 2023.

294: OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces

Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Technical Report 294, c4e-Preprint Series, Cambridge, 2022.

271: Diradical aromatic soot precursors in flames

Jacob W. Martin, Laura Pascazio, Angiras Menon, Jethro Akroyd, Katharina Kaiser, Fabian Schulz, Mario Commodo, Andrea D'Anna, Leo Gross, and Markus Kraft, Technical Report 271, c4e-Preprint Series, Cambridge, 2021.

268: Predicting power conversion efficiency of organic photovoltaics: models and data analysis

Andreas Eibeck, Daniel Nurkowski, Angiras Menon, Jiaru Bai, Jinkui Wu, Li Zhou, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft, Technical Report 268, c4e-Preprint Series, Cambridge, 2021.


Funding has generously been provided by Huntsman.