Martin’s paper together with Gabriele, Fabio, Silvio and Angelos has been published in Nature Communications!
In this paper we investigate pre-critical fluctuations and what they can tell us about the heterogeneous nucleation event. Pre-critical fluctuations are the earliest occurrences of crystalline clusters in a supercooled liquid and thus readily probed in simulations such as molecular dynamics. We find that they can tell us which polymorph will form but they are not trivially indicative (as often assumed) of the nucleation enhancement. This also means that the commonly applied heterogeneous classical nucleation theory makes an error when comparing heterogeneous and homogeneous nucleation events where different polymorphs have formed. As a side, in this work we also find a simple recipe of avoiding stacking-disorder in hetergeneous ice nucleation during the nucleation stage.
Read the paper online or on our publications page.
Philipp’s and Martin’s paper was published in Physical Review B! In this article they computed the ice nucleation ability of numerous model hydroxylated substrates with diverse OH group arrangements. For the substrates considered, they find that neither the symmetry of the OH patterns nor the similarity between a substrate and ice correlate well with the IN ability. Instead, they find that the OH density and the substrate-water interaction strength are useful descriptors of a material’s IN ability. This insight allows the rationalization of ice nucleation ability across a wide range of materials, and can aid the search and design of novel potent ice nucleators in the future. Check out the article online or on our publications page.
Is High-Density Amorphous Ice Simply a ‘Derailed’ State along the Ice I to Ice IV Pathway? In this paper, just accepted by The Journal of Physical Chemistry Letters, we try to answer that question by investigating a colection of high-pressure phase transitions – of ice, and ammonium fluoride as well, digging deep into the importance of the hydrogen bond network. The paper builds upon the excellent experiments of Jacob J. Shephard and Christoph G. Salzmann, topping up things with first principle simulations performed by Sanliang Ling and Ben Slater – a truly collaborative, UCL-branded work!