Philipp Pedevilla

Philipp Profile Image 

Contact details

Office: Room 348, Kathleen Lonsdale Building, UCL
Tel: +44 (0) 20 7679 7909
Ext: 379 09


Research interest

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.



  1. 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)
  2. 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)
  3. 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)
  4. 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)
  5. 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).
  6. 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).
  7. 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:


Talks and Presentations

  1. The Role of Interfacial Water in Heterogeneous Ice Nucleation, Nordic Meeting (Invited Speaker), November 2014, Stockholm, Sweden
  2. Ab initio MD simulations of the water feldspar interface, PSI-K Conference, September 2015, San Sebastian, Spain
  3. Ice Like Structures on non Ice Like Substrates, Workshop on Ice Nucleation, February 2016, Bristol, UK



Martin wins PhD prize!

Martin won the Marshall Stoneham prize for his PhD thesis on “Merging data-driven and computational methods to understand ice nucleation”. It is awarded by the Condensed Matter & Materials Physics Group (CMMP) for outstanding postgraduate research. Well done!


Fabian wins Best Poster prize at the MMM Hub conference!

The second annual Materials & Molecular Modelling (MMM) Hub Conference and User Meeting took place on 3-4 September. Many excellent talks demonstrated how the computational resources provided by the MMM Hub are used to tackle challenges in many areas of biological, chemical, and physical research. This was also illustrated by more than 50 posters, spanning […]


Science and sports in York

Last weekend, the ICE group gathered in York for the International Materials Simulation Workshop. Current and former members as well as collaborators talked about their recent projects and discussed how to tackle society’s big challenges, utilize advancements in methodology and make the most of fruitful collaborations. The meeting highlighted the diverse range of problems that […]


Triple Triathlon at Castle Howard in support of WaterAid

The ICE group will be participating in the Castle Triathlon series for the third year in a row. This time, three relays teams are going to compete at Castle Howard, near York, on 21 July. They will be swimming, cycling and running a combined distance of roughly 280 km! As part of the tradition, the […]


Open postdoc position (University of Manchester & ICE group)

A 2-year postdoc position is available in the Condensed Matter Physics group at the University of Manchester. The project will be carried out in collaboration with the ICE group and involves developing and applying theoretical models to understand the anomalous dielectric behaviour of water under confinement (Fumagalli et al. Science 360, 1339-1342, 2018). You can […]


Angelos sets world record at the London Marathon!

Angelos set a new world record for the “fastest marathon dressed as a scientist (male)” at this year’s London Marathon, finishing in 3:22:51. Congratulations! He also managed to raise more than £3000 in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. Many thanks […]


Welcome Julia!

The ICE group has a new member: Julia will be working on C-H activation at single-atom alloy catalysts. The project involves collaboration with Michail Stamatakis from UCL’s Department of Chemical Engineering. We hope you will have a pleasant and productive time in the ICE group!


Nature Reviews Chemistry on surface premelting of water ice published!

In a recently published Nature Reviews Chemistry article, titled “Surface premelting of water ice”, Ben Slater and Angelos review the current understanding of the quasi-liquid layer (QLL) that forms on the surface of ice. The review describes how advances in experimental and computational techniques furthered our understanding in the years since Faraday first postulated the […]


Angelos is trying to set a new world record!

Angelos will be running this year’s London Marathon with the aim of setting a new world record for the “fastest marathon dressed as a scientist (male)”. He is running in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. To find out more and […]


Patrick wins Best Poster prize at the TYC Student Day!

For his contribution “A Machine Learning Potential for Carbon”, Patrick was awarded a Best Poster prize at this year’s TYC Student Day! He was one of the four winners chosen from more than 30 poster presentations, which highlighted the excellent research conducted within the Thomas Young Centre. Patrick had also won the Best Poster prize […]


Group gatherings