Martin Fitzner


Photo of Martin

 Contact details:

Office: Room 348, Kathleen Lonsdale Building, UCL
Tel: +44 (0) 20 7679 7909
Ext: 379 09
Fax:  +44 (0) 20 7679 3356
Web: Researchgate, Google Scholar

My current research focuses on heterogeneous ice nucleation, a ubiquitous process that plays a crucial role in industry and science (e.g. aviation, weather, microbiology, energy and food sectors). The molecular mechanism behind this phase transition to the present is hardly understood and could one day lead to the design of effective and cheap nucleation promoting or inhibiting technologies. By combining classical molecular dynamics simulations with enhanced sampling we try to overcome the difficulties of nucleation studies, that are finite size effects, the stochastic character and long timescales. The video below shows an excerpt of our study where we found a remarkable sensitivity of the heterogeneous ice nucleation process on the atomistic details of the substrate it is in contact with:

Research Interests:

  • Microscopic and Mesoscopic Simulations (MD, DPD, …)
  • Enhanced Sampling (Metadynamics, Umbrella Sampling, Forward Flux Sampling, …)
  • Nucleation, Self-Assembly and Rare Events
  • Complex Liquids, Soft Condensed Matter
  • Statistical Mechanics and Computational Physics
  • Data-driven and agnostic analysis approaches


  • JACS chose my article for an editor’s choice highlight and it was mentioned in a series of popular science webpages (link, link, link, link)
  • Together with P Pedevilla and GC Sosso I won the “Best Usage” competition of Archer, the UK’s largest supercomputer and top tier HPC facility
  • I won the best speaker prize at the TYC student day 2018, awarded to the best talk given amongst 12 shortlisted final year PhD students in the TYC
  • Part of my research was featured in “A Pint of Science“, where our results were artistically presented by the London-based ZOOX Collective to deliver a series of popular science lectures
  • I was featured in “Faces of HPC
  • Watch my outreach video on model simulations of heterogeneous ice nucleation
  • My poster for the TYC student day 2015 won the best poster award

Conference Talks:

  • “Model Simulations of Heterogeneous Ice Nucleation” (invited)
    CECAM workshop “Heterogeneous Ice Nucleation: The Ultimate Challenge for Molecular Modelling”, Lausanne CH, Sept. 2018
  • “Role of Structure and Dynamics in Heterogeneous Ice Nucleation: A Tale of Two Brothers?”
    TYC Student Day 2018, London UK, Feb. 2018
  • “The Structural Origins of Dynamical Heterogeneity in Water Pinpoint the Source of Ice Nucleation”
    14th International Conference on the Physics and Chemistry of Ice, Zürich CH, Jan. 2018
  • “The Structural Origins of Dynamical Heterogeneity in Supercooled Water”
    Thermodynamics 2017, Edinburgh UK, Sept. 2017
  • “The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity”
    Atmospheric Ice Nucleation Conference, Leeds UK, Jan. 2017


  • “Statistical Inference Approach to Finding Descriptors for Heterogeneous Ice Nucleation”
    in preparation
  • “Ice is Born in Low-Mobility Regions of Supercooled Liquid Water”
  • “Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline Surfaces”
    P Pedevilla, M Fitzner, GC Sosso, and A Michaelides
    J. Chem. Phys. 149 (7), 072327, 2018
  • “Pre-Critical Fluctuations and What They Disclose about Heterogeneous Crystal Nucleation”
    M Fitzner, GC Sosso, F Pietrucci, S Pipolo, and A Michaelides
    Nat. Commun. 8, 2257, 2017
  • “Communication: Truncated Non-Bonded Potentials Can Yield Unphysical Behavior in Molecular Dynamics Simulations of Interfaces”
    M Fitzner, L Joly, M Ma, GC Sosso, A Zen, and A Michaelides
    J. Chem. Phys. 147 (12), 121102, 2017
  • “What Makes a Good Descriptor for Heterogeneous Ice Nucleation on OH-Patterned Surfaces”
    P Pedevilla, M Fitzner, and A Michaelides
    Phys. Rev. B 96 (11), 115441, 2017
  • “Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations”
    GC Sosso, J Chen, SJ Cox, M Fitzner, P Pedevilla, A Zen and A Michaelides
    Chem. Rev., 116 (12), 7078, 2016
  • “The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity”
    M Fitzner, GC Sosso, SJ Cox, and A Michaelides
    J. Am. Chem. Soc., 137 (42), 13658, 2015
  • “Topological alpha-Sn surface states versus film thickness and strain”
    S Küfner, M Fitzner, and F Bechstedt
    Phys. Rev. B 90 (12), 125312, 2014
  • “Structural and electronic properties of alpha-tin nanocrystals from first principles”
    S Küfner, J Furthmüller, L Matthes, M Fitzner, and F Bechstedt
    Phys. Rev. B 87 (23), 235307, 2013


  • PhD Physics, University College London, UK (Oct. 2014 – now)
  • M.Sc. Physics (Distinction), Friedrich-Schiller-University Jena, Germany (Oct. 2012 – Sept. 2014)
  • B.Sc. Physics (1st Class), Friedrich-Schiller-University Jena, Germany (Oct. 2009 – Sept. 2012)



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