Highlights

Unravelling the Origins of Ice Nucleation on Organic Crystals


Chemical Science

Just accepted

DOI:10.1039/C8SC02753F

I am really quite proud of this paper. For one thing, it marks my transition from studying ice forming on inorganic materials to exploring the formation of ice in soft and biological matter. Secondly, this work is the result of a combined effort of molecular simulations and state-of-the-art experimental techniques – a contribution for which we have to thank T. Whale, M. Holden and B. Murray, all based at the University of Leeds. Experiments & Simulations together are still fairly rare a sight when it comes to ice – but things are changing, and it feels good to be a part of the tide. While contemplating the exciting possibilities in terms of future work that may be originating from this collaboration, have a look at the manuscript online – or just grab a .pdf!

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Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces


The Journal of Chemical Physics

Just accepted

DOI:10.1063/1.5029336

When it comes to enhanced sampling simulations of rare event, one usually choose something along the lines of either free energy or path sampling techniques. Unfortunately, these are computationally costly. Seeded molecular dynamics is a much less demanding alternative that has been successfully applied already to study the homogeneous freezing of water. However, in the case of heterogeneous ice nucleation, nature’s favourite route to form ice, an array of suitable interfaces between the ice seeds and the substrate of interest has to be built, and this is no trivial task. In this paper, we present a Heterogeneous SEEDing (HSEED) approach which harnesses a random structure search framework to tackle the ice-substrate challenge, thus enabling seeded molecular dynamics simulations of heterogeneous ice nucleation on crystalline surfaces. Here's the online version, but you are welcome to just grab a .pdf as well.

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Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials


Molecular Simulation

Just accepted

DOI: 10.1080/08927022.2018.1447107

There is no point in petending otherwise: “Machine Learning” is so much hyped it’s just not true. However, it turns out these clever (?) algorithms can help us with a number of things. For instance, building interatomic potentials for complex systems (for which electronic structure calculations would cost too much) enabling large scale molecular dynamics simulations. To what end? Many. In here, we focus on what can be done with respect to the thermal properties of amorphous systems. If it sounds cumbersome, think about your window glasses basking in the sun – and there’s more, I promise...

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Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation


Nature Communications

8 (1), 2017,  2041-1723

DOI: 10.1038/s41467-017-02300-x

One of the central quantities in the context of crystal nucleation is the critical nucleus: a bunch of atoms/molecules/particles large just enough for the system to proceed to the growth of the newborn crystalline phase. However, we argue in this work that pre-critical nuclei can provide some unexpectedly important insight as well. And, in the process of figuring this out, we actually came up with a modification of classical nucleation theory (the tool of the trade when talking nucleation…) which is necessary when the crystalline polymorph nucleating heterogeneously differs from what you get from homogeneous nucleation...

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Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces


The Journal of Chemical Physics

147, 121102 (2017)

DOI: 10.1063/1.4997698

This work is about the dreadful things that happen to those (well, basically everyone…) who dare truncating non-bonded terms when performing molecular dynamics simulations of interfaces. It has recently been accepted in The Journal of Physical Chemistry, and involves quite a number of people across several institutions: (chiefly) the University College London [UK], the University of Lyon [France] and Tsinghua University [China]...

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Full Publications List

2018

Pedevilla, Philipp; Fitzner, Martin; Sosso, Gabriele C; Michaelides, Angelos

Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces Journal Article

The Journal of Chemical Physics, 149 (7), pp. 072327, 2018, ISSN: 0021-9606.

Links | BibTeX

Sosso, Gabriele C; Deringer, Volker L; Elliott, Stephen R; Csányi, Gábor

Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials Journal Article

Molecular Simulation, pp. 1–15, 2018, ISSN: 0892-7022, 1029-0435.

Links | BibTeX

Sosso, Gabriele C; Whale, Thomas F; Holden, Mark A; Pedevilla, Philipp; Murray, Benjamin J; Michaelides, Angelos

Unravelling the origins of ice nucleation on organic crystals Journal Article

Chemical Science, 2018, ISSN: 2041-6520, 2041-6539.

Links | BibTeX

2017

Bosoni, Emanuele; Sosso, Gabriele Cesare; Bernasconi, Marco

Grüneisen parameters and thermal conductivity in the phase change compound GeTe Journal Article

Journal of Computational Electronics, 16 (4), pp. 997–1002, 2017, ISSN: 1569-8025, 1572-8137.

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Fitzner, Martin; Sosso, Gabriele C; Pietrucci, Fabio; Pipolo, Silvio; Michaelides, Angelos

Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation Journal Article

Nature Communications, 8 (1), 2017, ISSN: 2041-1723.

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Tribello, Gareth A; Giberti, Federico; Sosso, Gabriele C; Salvalaglio, Matteo; Parrinello, Michele

Analyzing and Driving Cluster Formation in Atomistic Simulations Journal Article

Journal of Chemical Theory and Computation, 13 (3), pp. 1317–1327, 2017, ISSN: 1549-9618, 1549-9626.

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Gabardi, S; Baldi, E; Bosoni, E; Campi, D; Caravati, S; Sosso, G C; Behler, J; Bernasconi, M

Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires Journal Article

The Journal of Physical Chemistry C, 121 (42), pp. 23827–23838, 2017, ISSN: 1932-7447, 1932-7455.

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Fitzner, Martin; Joly, Laurent; Ma, Ming; Sosso, Gabriele C; Zen, Andrea; Michaelides, Angelos

Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces Journal Article

The Journal of Chemical Physics, 147 (12), pp. 121102, 2017, ISSN: 0021-9606, 1089-7690.

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Shephard, Jacob J; Ling, Sanliang; Sosso, Gabriele C; Michaelides, Angelos; Slater, Ben; Salzmann, Christoph G

Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway? Journal Article

The Journal of Physical Chemistry Letters, 8 (7), pp. 1645–1650, 2017, ISSN: 1948-7185.

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Sosso, Gabriele Cesare; Caravati, Sebastiano; Rotskoff, Grant; Vaikuntanathan, Suriyanarayan; Hassanali, Ali

On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water Journal Article

The Journal of Physical Chemistry A, 121 (1), pp. 370–380, 2017, ISSN: 1089-5639, 1520-5215.

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2016

Sosso, Gabriele C; Tribello, Gareth A; Zen, Andrea; Pedevilla, Philipp; Michaelides, Angelos

Ice formation on kaolinite: Insights from molecular dynamics simulations Journal Article

The Journal of Chemical Physics, 145 (21), pp. 211927, 2016, ISSN: 0021-9606, 1089-7690.

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

Atomic mobility in the overheated amorphous GeTe compound for phase change memories: Atomic mobility in overheated amorphous GeTe Journal Article

Physica Status Solidi A, 213 (2), pp. 329–334, 2016, ISSN: 18626300.

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Sosso, Gabriele C; Chen, Ji; Cox, Stephen J; Fitzner, Martin; Pedevilla, Philipp; Zen, Andrea; Michaelides, Angelos

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations Journal Article

Chemical Reviews, 116 (12), pp. 7078–7116, 2016, ISSN: 0009-2665, 1520-6890.

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Sosso, Gabriele C; Li, Tianshu; Donadio, Davide; Tribello, Gareth A; Michaelides, Angelos

Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite Journal Article

The Journal of Physical Chemistry Letters, 7 (13), pp. 2350–2355, 2016, ISSN: 1948-7185.

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2015

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

Journal of the American Chemical Society, 137 (42), pp. 13658–13669, 2015, ISSN: 0002-7863, 1520-5126.

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

Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations Journal Article

The Journal of Physical Chemistry C, 119 (11), pp. 6428–6434, 2015, ISSN: 1932-7447, 1932-7455.

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

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

Journal of Physics: Condensed Matter, 27 (17), pp. 175009, 2015, ISSN: 0953-8984, 1361-648X.

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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

Journal of Applied Physics, 117 (1), pp. 015304, 2015, ISSN: 0021-8979, 1089-7550.

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

Functional Properties of Phase Change Materials from Atomistic Simulations Incollection

Massobrio, Carlo; Du, Jincheng; Bernasconi, Marco; Salmon, Philip S (Ed.): Molecular Dynamics Simulations of Disordered Materials, 215 , pp. 415–440, Springer International Publishing, Cham, 2015, ISBN: 978-3-319-15674-3 978-3-319-15675-0.

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Gabardi, S; Caravati, S; Sosso, G C; Behler, J; Bernasconi, M

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

Physical Review B, 92 (5), 2015, ISSN: 1098-0121, 1550-235X.

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2014

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

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

Chemical Physics Letters, 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

The Journal of Physical Chemistry B, 118 (47), pp. 13621–13628, 2014, ISSN: 1520-6106, 1520-5207.

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2013

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

Nanosession: Phase Change Materials Incollection

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

Physical Review B, 87 (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

The Journal of Physical Chemistry Letters, 4 (24), pp. 4241–4246, 2013, ISSN: 1948-7185.

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2012

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

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

physica status solidi (b), 249 (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

Physica Status Solidi (b), 249 (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

Physical Review B, 86 (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

Physical Review B, 86 (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

Physical Review B, 86 (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

Physical Review B, 85 (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

Physical Review B, 85 (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

Physical Review B, 85 (17), 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

2011

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

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

Physical Review B, 83 (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

Physical Review B, 83 (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

Physical Review B, 83 (13), 2011, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

2009

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

Vibrational properties of hexagonal Ge2Sb2Te5 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (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

Journal of Physics: Condensed Matter, 21 (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

Journal of Physics: Condensed Matter, 21 (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

Journal of Physics: Condensed Matter, 21 (9), pp. 095410, 2009, ISSN: 0953-8984, 1361-648X.

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

Vibrational properties of crystalline Sb2Te3 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (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

Journal of Physics: Condensed Matter, 21 (9), pp. 095410, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX