Highlights

The role of structural order in heterogeneous ice nucleation


Chemical Science

Just published

DOI:10.1039/D1SC06338C

It took some six years for this paper to eventually see the light of day - but it was worth it.
Titled: "The role of structural order in heterogeneous ice nucleation" and published in Chemical Science, this work is a testament to a massive collaborative effort that involved myself (when I was working Angelos Michaelides at UCL, now Cambridge) and a stellar team at the Max Plank in Mainz (Ellen Backus is now in Wien), in addition to our very own Tom Whale (in Leeds at the time).
In a nutshell, with this paper we tried to look at the same thing, cholesterol, in different forms, from crystals to more-or-less disordered monolayers, and get an idea of how well these different forms nucleate ice. This is important for a number of reasons: a fundamental one is that it is usually very hard to isolate the effect of structural disorder on ice nucleation. A more practical one is that cholesterol is part of our own cell membranes - hence it is quite key to investigate what does it do to water and ice. Yet another piece of the puzzle, we think, but this is a long road. Have a look at the paper online or grab a pdf here.

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How do Interfaces Alter the Dynamics of Supercooled Water?


Nanoscale

Just published

DOI: 10.1039/d2nr00387b

It was somewhere in Switzerland (some 10 years ago?), during a conference featuring excellent food, loads of snow, some newly found colleagues who I still call friends and - incidentally - some interesting science as well, when the concept of dynamical heterogeneity (DH) was first pitched to me (by a certain Emanuela del Gado, now at Georgetown University). This paper, to which I only marginally contributed to, represents the very latest chapter of my DH saga (very much still ongoing, fear not!). I am very grateful to Piero (Gasparotto, who led this), Martin (Fitzner), Steve (Cox) and the ICE group at Cambridge for doing all the hard work and for persevering along what was a fairly rocky road. But we did it, and I love this work. It poses interesting questions for the future, and I can only hope to be a part of the team that is going to be answering those in the near future. DH is fun. And it matters. And it also allows for very snazzy figures. Have a look at the paper online or grab a pdf here

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Ice Recrystallization Inhibition by Amino Acids: The Curious Case of Alpha- and Beta-Alanine


The Journal of Physical Chemistry Letters

Just accepted

DOI:10.1021/acs.jcplett.1c04080

In this work, we report the discovery that the amino acid alpha-alanine - a natural building block of proteins - can inhibit ice recrystallisation (growth) at low millimolar concentrations. To understand how this process works at the molecular level, we combined experimental and computational approaches to measure and simulate the growth of ice in the presence of alpha-alanine or beta-alanine. Despite having the same atomic composition as alpha-alanine, beta-alanine does not inhibit ice growth, making for a puzzling case study on this topic. We traced the inhibition activity of alpha-alanine to its ability to resist becoming overgrown by the growing ice front, characterised by its unfavourable fit within the ice lattice. These results represent a key contribution to our growing understanding of ice recrystallisation inhibition and may translate into improved cryopreservation practices. Have a look at the paper online or grab a pdf here.

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Lipid Bilayers as Potential Ice Nucleating Agents


Physical Chemistry Chemical Physics

Just accepted

DOI:10.1039/d1cp05465a

This paper is about whether cellular membranes could be responsible for facilitating the ice nucleation process, and what characteristics would make them good or bad ice nucleating agents. We simulated several phospholipids and lipopolysaccharide bilayers at the interface with supercooled liquid water. A bilayer's ability to act as an ice nucleating agent is complex, with both chemical and structural factors of relevance. Such bilayers appear to act as ice nucleating agents, although other impurities likely also play a role in initiating extracellular ice nucleation. These findings represent a first attempt to pinpoint the origin of extracellular ice nucleation, with important implications for the cryopreservation process. Have a look at the paper online or grab a pdf here.

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Recovering Local Structure Information from High-Pressure Total Scattering Experiments


Journal of Applied Crystallography

Just published

DOI:10.1107/S1600576721009420

This work is all about disordered phases at very high pressures. Specifically, a dream team of experimentalists (including our very own Mark Senn from Warwick Chemistry) came up with a clever way to subtract the pair correlation functions of the pressure-transmitting medium (that is, the liquid that is used in experiments to transmit the applied pressure to the actual sample) from those of the material of interest. We only played a little role in this, by providing the pair correlation functions of methanol/ethanol mixtures via molecular dynamics simulations at various pressures. It was great to see our numbers put into the experimental context! Have a look at the paper online or grab a pdf here.

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The Seven Deadly Sins: When Computing Crystal Nucleation Rates, the Devil is in the Details


Journal of Chemical Physics

Just published

DOI: 10.1063/5.0055248

In this paper (chosen as an "Editor's Pick"), we discuss the many different pitfalls that computation of crystal nucleation rates can fall into. Perhaps unsurprisingly, there are rather a lot! Hopefully these are lessons that we all (ourselves included) can learn from. Have a look at the paper online or grab a .pdf.

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A Minimalistic Cyclic Ice-binding Peptide from Phage Display


Nature Communications

Just published

DOI: 10.1038/s41467-021-22883-w

In this collaboration with EPFL, Switzerland and the Gibson group here at Warwick, billions of potential ice-binding peptides were screened using phage display - using a virus to generate loads of peptides and isolating those which display ice-binding activity.

We then used molecular dynamics to investigate exactly how discovered peptides bind to ice, allowing us to probe how structural differences affect ice-binding activity. Screening billions of peptides, and investigating binding activity - exciting stuff! Have a look at the paper online or grab a .pdf. The University of Warwick press release can be found here.

 

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Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries


Physical Review Letters

Just published

DOI: 10.1103/PhysRevLett.126.136001

The humble NaCl crystals strike again! Some impressive microscopy (and some simulations as well - of course!) in this Physical Review Letter we were lucky enough to be involved with. Have a look at our paper online or grab a .pdf.

 

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Solving the Puzzle of Polymers Binding to Ice for Cryopreservation


Nature Communications

Just accepted

DOI: 10.1038/s41467-020-15898-2

Up to now, the ice community has been working under the assumption that short polymers do not bind strongly enough to the ice crystals, but in this work we demonstrate that it is the subtle balance between these binding interactions and the effective volume occupied by the polymers at the interface with ice that determine their effectiveness in hindering ice re-crystallization.

This work brings together experimental measurements of ice recrystallization inhibition and computer simulations. The latter are invaluable tools to gain microscopic insight into processes such as the formation of ice, as they are able to see what is happening in very fast or very small processes which are hard to see via even the most advanced experimental techniques. Have a look at the paper online or grab a .pdf. The University of Warwick press release can be found here.

 

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Modelling the Interactions of NO in a-SiO2


Modelling and Simulations in Materials Science and Engineering

Just accepted

DOI: 10.1088/1361-651X/abdc69

This work has been led by the group of Alex Shluger at UCL Physics. We have helped by quantifying the extent of the regions of empty space (we call them "voids") within the the system (amorphous SiO_2), which is important to understand the diffusion of small molecules such as NO through the amorphous phase. Have a look
at the paper online or grab a .pdf.

Our voids framework, which we have been using quite a lot in the context of liquid water appears to have found yet another playground... stay tuned for some more updates re: the code itself. Soon enough you might find it on GitHub!

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Full Publications List

90 entries « 2 of 2 »

2015

Campi, Davide; Donadio, Davide; Sosso, Gabriele C; Behler, Jörg; Bernasconi, Marco

Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe Journal Article

In: Journal of Applied Physics, vol. 117, no. 1, pp. 015304, 2015.

BibTeX

Sosso, Gabriele C; Salvalaglio, Matteo; Behler, Jörg; Bernasconi, Marco; Parrinello, Michele

Heterogeneous crystallization of the phase change material GeTe via atomistic simulations Journal Article

In: The Journal of Physical Chemistry C, vol. 119, no. 11, pp. 6428–6434, 2015.

BibTeX

Caravati, Sebastiano; Sosso, Gabriele C; Bernasconi, Marco

Functional Properties of Phase Change Materials from Atomistic Simulations Incollection

In: Molecular Dynamics Simulations of Disordered Materials, pp. 415–440, Springer, 2015.

BibTeX

Campi, D; Baldi, E; Graceffa, G; Sosso, GC; Bernasconi, M

Electron--phonon interaction and thermal boundary resistance at the interfaces of Ge2Sb2Te5 with metals and dielectrics Journal Article

In: Journal of Physics: Condensed Matter, vol. 27, no. 17, pp. 175009, 2015.

BibTeX

Gabardi, S; Caravati, S; Sosso, GC; Behler, J; Bernasconi, M

Microscopic origin of resistance drift in the amorphous state of the phase-change compound GeTe Journal Article

In: Physical Review B, vol. 92, no. 5, pp. 054201, 2015.

BibTeX

Fitzner, Martin; Sosso, Gabriele C; Cox, Stephen J; Michaelides, Angelos

The many faces of heterogeneous ice nucleation: Interplay between surface morphology and hydrophobicity Journal Article

In: Journal of the American Chemical Society, vol. 137, no. 42, pp. 13658–13669, 2015.

BibTeX

2014

Hassanali, Ali A; Giberti, Federico; Sosso, Gabriele C; Parrinello, Michele

The role of the umbrella inversion mode in proton diffusion Journal Article

In: Chemical Physics Letters, vol. 599, pp. 133–138, 2014, ISSN: 00092614.

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Sosso, Gabriele C; Colombo, Jader; Behler, Jörg; Gado, Emanuela Del; Bernasconi, Marco

Dynamical Heterogeneity in the Supercooled Liquid State of the Phase Change Material GeTe Journal Article

In: The Journal of Physical Chemistry B, vol. 118, no. 47, pp. 13621–13628, 2014, ISSN: 1520-6106, 1520-5207.

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Hassanali, Ali A; Giberti, Federico; Sosso, Gabriele C; Parrinello, Michele

The role of the umbrella inversion mode in proton diffusion Journal Article

In: Chemical Physics Letters, vol. 599, pp. 133–138, 2014.

BibTeX

Sosso, Gabriele C; Colombo, Jader; Behler, Jörg; Gado, Emanuela Del; Bernasconi, Marco

Dynamical heterogeneity in the supercooled liquid state of the phase change material gete Journal Article

In: The Journal of Physical Chemistry B, vol. 118, no. 47, pp. 13621–13628, 2014.

BibTeX

2013

Mazzarello, Riccardo; Sosso, Gabriele Cesare; Miceli, Giacomo; Caravati, Sebastiano; Donadio, Davide; Behler, Jörg; Bernasconi, Marco

Nanosession: Phase Change Materials Incollection

In: Frontiers in Electronic Materials, pp. 155–162, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, 2013, ISBN: 978-3-527-66770-3 978-3-527-41191-7.

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Caravati, Sebastiano; Sosso, Gabriele C; Bernasconi, Marco; Parrinello, Michele

Density functional simulations of hexagonal Ge2Sb2Te5 at high pressure Journal Article

In: Physical Review B, vol. 87, no. 9, 2013, ISSN: 1098-0121, 1550-235X.

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Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Giberti, Federico; Behler, Jörg; Bernasconi, Marco

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations Journal Article

In: The Journal of Physical Chemistry Letters, vol. 4, no. 24, pp. 4241–4246, 2013, ISSN: 1948-7185.

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Caravati, Sebastiano; Sosso, Gabriele C; Bernasconi, Marco; Parrinello, Michele

Density functional simulations of hexagonal Ge 2 Sb 2 Te 5 at high pressure Journal Article

In: Physical Review B, vol. 87, no. 9, pp. 094117, 2013.

BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Giberti, Federico; Behler, Jörg; Bernasconi, Marco

Fast crystallization of the phase change compound GeTe by large-scale molecular dynamics simulations Journal Article

In: The journal of physical chemistry letters, vol. 4, no. 24, pp. 4241–4246, 2013.

BibTeX

Sosso, Gabriele C; Miceli, G; Caravati, Sebastiano; Donadio, Davide; Behler, Jörg; Bernasconi, Marco

Nanosession: Phase Change Materials Incollection

In: Frontiers in Electronic Materials, pp. 157, Wiley-VCH Verlag GmbH & Co. KGaA, 2013.

BibTeX

2012

Sosso, G C; Behler, J; Bernasconi, M

Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials Journal Article

In: physica status solidi (b), vol. 249, no. 10, pp. 1880–1885, 2012, ISSN: 03701972.

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Sosso, G C; Behler, J; Bernasconi, M

Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials Journal Article

In: Physica Status Solidi (b), vol. 249, no. 10, pp. 1880–1885, 2012, ISSN: 03701972.

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Sosso, Gabriele C; Donadio, Davide; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Thermal transport in phase-change materials from atomistic simulations Journal Article

In: Physical Review B, vol. 86, no. 10, 2012, ISSN: 1098-0121, 1550-235X.

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Sosso, Gabriele C; Donadio, Davide; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Thermal transport in phase-change materials from atomistic simulations Journal Article

In: Physical Review B, vol. 86, no. 10, 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Donadio, Davide; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Thermal transport in phase-change materials from atomistic simulations Journal Article

In: Physical Review B, vol. 86, no. 10, 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Neural network interatomic potential for the phase change material GeTe Journal Article

In: Physical Review B, vol. 85, no. 17, 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Neural network interatomic potential for the phase change material GeTe Journal Article

In: Physical Review B, vol. 85, no. 17, 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Neural network interatomic potential for the phase change material GeTe Journal Article

In: Physical Review B, vol. 85, no. 17, 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Neural network interatomic potential for the phase change material GeTe Journal Article

In: Physical Review B, vol. 85, no. 17, pp. 174103, 2012.

BibTeX

Sosso, Gabriele C; Behler, Joerg; Bernasconi, Marco

Breakdown of Stokes--Einstein relation in the supercooled liquid state of phase change materials Journal Article

In: physica status solidi (b), vol. 249, no. 10, pp. 1880–1885, 2012.

BibTeX

Sosso, Gabriele C; Donadio, Davide; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Thermal transport in phase-change materials from atomistic simulations Journal Article

In: Physical Review B, vol. 86, no. 10, pp. 104301, 2012.

BibTeX

2011

Sosso, Gabriele C; Caravati, Sebastiano; Mazzarello, Riccardo; Bernasconi, Marco

Raman spectra of cubic and amorphous Ge2Sb2Te5 from first principles Journal Article

In: Physical Review B, vol. 83, no. 13, 2011, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Caravati, Sebastiano; Mazzarello, Riccardo; Bernasconi, Marco

Raman spectra of cubic and amorphous Ge2Sb2Te5 from first principles Journal Article

In: Physical Review B, vol. 83, no. 13, 2011, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Caravati, Sebastiano; Mazzarello, Riccardo; Bernasconi, Marco

Raman spectra of cubic and amorphous Ge2Sb2Te5 from first principles Journal Article

In: Physical Review B, vol. 83, no. 13, 2011, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Caravati, Sebastiano; Mazzarello, Riccardo; Bernasconi, Marco

Raman spectra of cubic and amorphous Ge 2 Sb 2 Te 5 from first principles Journal Article

In: Physical Review B, vol. 83, no. 13, pp. 134201, 2011.

BibTeX

2009

Sosso, G C; Caravati, S; Gatti, C; Assoni, S; Bernasconi, M

Vibrational properties of hexagonal Ge2Sb2Te5 from first principles Journal Article

In: Journal of Physics: Condensed Matter, vol. 21, no. 24, pp. 245401, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Gatti, C; Assoni, S; Bernasconi, M

Vibrational properties of hexagonal Ge2Sb2Te5 from first principles Journal Article

In: Journal of Physics: Condensed Matter, vol. 21, no. 24, pp. 245401, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Gatti, C; Assoni, S; Bernasconi, M

Vibrational properties of hexagonal Ge2Sb2Te5 from first principles Journal Article

In: Journal of Physics: Condensed Matter, vol. 21, no. 24, pp. 245401, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Bernasconi, M

Vibrational properties of crystalline Sb2Te3 from first principles Journal Article

In: Journal of Physics: Condensed Matter, vol. 21, no. 9, pp. 095410, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Bernasconi, M

Vibrational properties of crystalline Sb2Te3 from first principles Journal Article

In: Journal of Physics: Condensed Matter, vol. 21, no. 9, pp. 095410, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Bernasconi, M

Vibrational properties of crystalline Sb2Te3 from first principles Journal Article

In: Journal of Physics: Condensed Matter, vol. 21, no. 9, pp. 095410, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, GC; Caravati, S; Bernasconi, M

Vibrational properties of crystalline Sb2Te3 from first principles Journal Article

In: Journal of Physics: Condensed Matter, vol. 21, no. 9, pp. 095410, 2009.

BibTeX

Sosso, GC; Caravati, S; Gatti, C; Assoni, S; Bernasconi, M

Vibrational properties of hexagonal Ge2Sb2Te5 from first principles Journal Article

In: Journal of Physics: Condensed Matter, vol. 21, no. 24, pp. 245401, 2009.

BibTeX

0000

Sosso, GC; Sudera, P; Backes, AT; Whale, TF; Fröhlich-Nowoisky, J; Bonn, M; Michaelides, A; Backus, EHG

The role of structural order in heterogeneous ice nucleation Journal Article Forthcoming

In: Chemical Science, Forthcoming.

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90 entries « 2 of 2 »