Office: Room 348, Kathleen Lonsdale Building, UCL
Tel: +44 (0) 20 7679 7909
Ext: 379 09
My main research interest evolves around fundamental questions about ice nucleation. Even though this phase transition, going from (supercooled) liquid water to ice, is arguably the most common phase transition on Earth, we nevertheless have major gaps in our understanding of it. A microscopic knowledge of this process will have important implications for a variety of fields, ranging from cloud formation (playing a crucial role in climate modelling), fossil fuel extraction, rock weathering, cryotherapy and many more.
Water rarely freezes on its own, instead different materials (usually referred to as ice nucleating particles) facilitate the process. One of the most pressing questions in the field is simply what it is that makes certain materials good ice nucleators. Or in other words: What properties does a good ice nucleating particle have to posses in order to be an efficient ice nucleating agent?
To address this challenging problem, we use and combine a variety of different computational strategies. We employ techniques, that take the quantum mechanical nature of electrons explicitly into account (by means of Density Functional Theory), but also use classical all-atom and coarse grained force fields. To extract useful information obtained from above mentioned techniques, I actively develop our own methods (such as structure search approaches), but also rely on well established approaches such as molecular dynamics simulations.
Besides the work on ice nucleation, we also collaborate with experimental groups and help them to interpret their experimental findings by theoretical & computational means.
Pronschinske A., Pedevilla P., Murphy C.J., Lewis E.A., Lucci F.R., Brown G., Pappas G., Michaelides A. and Sykes E.C.H. Enhancement of low-energy electron emission in 2D radioactive films. Nature Materials (2015)
Pronschinske A., Pedevilla P., Coughlin B., Murphy C.J., Lucci F.R., Payne M.A., Gellman A.J., Michaelides A. and Sykes E.C.H. An Atomic-Scale Picture of the Composition, Decay and Oxidation of Two-Dimensional Radioactive Films. ACS Nano (2016)
Pedevilla P., Cox S.J., Slater B. and Michaelides A. Can Ice-Like Structures Form on Non-Ice-Like Substrates? The Example of the K-feldspar Microcline. The Journal of Physical Chemistry C (2016)
- Sosso G.C., Chen J., Cox S.J., Fitzner M., Pedevilla P., Zen A. and Michaelides A. Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations, Chemical Reviews (2016)
- Björneholm O., Hansen M.H., Hodgson A., Liu L.M., Limmer D.T., Michaelides A., Pedevilla P., Rossmeisl J., Shen H., Tocci G., Tyrode E.,Walz M.M., Werner J., and Bluhm H. Water at Interfaces. Chemical Reviews (2016).
- Sosso G. C., Tribello G. A., Zen A., Pedevilla P., Michaelides A., Ice formation on kaolinite: Insights from molecular dynamics simulations, J. Chem. Phys (2016).
- Kiselev A., Bachmann F., Pedevilla P., Cox S. J., Michaelides A., Gerthsen D., Leisner T., Active sites in heterogeneous ice nucleation—the example of K-rich feldspars, Science (2016).
Different aspects of our work also got featured in various news articles news in the public domain:
- phys.org: Chemists are first to see elements transform at atomic scale
- iflscience.com: Scientists Observe Radioactive Decay In Action For First Time
- Science Magazine
- EurekaAlert: Cloud Formation: How Feldspar acts as ice nucleus
- Welt der Physik (German): Feldspar ist besonders eisaktiv
- phys.org: Cloud formation—how feldspar acts as ice nucleus
- alleWetter (German TV show): Episode of Jan 9th 2017 (07:20 min)
Talks and Presentations
- The Role of Interfacial Water in Heterogeneous Ice Nucleation, Nordic Meeting (Invited Speaker), November 2014, Stockholm, Sweden
- Ab initio MD simulations of the water feldspar interface, PSI-K Conference, September 2015, San Sebastian, Spain
- Ice Like Structures on non Ice Like Substrates, Workshop on Ice Nucleation, February 2016, Bristol, UK