130 citations · 424 across the 9 of their papers we have counts for
9 papers
Graph-based Descriptors for Condensed Matter
An Wang, Gabriele C. Sosso
Computational scientists have long been developing a diverse portfolio of methodologies to characterise condensed matter systems. Most of the descriptors resulting from these effor…
How do interfaces alter the dynamics of supercooled water?
Piero Gasparotto, Martin Fitzner, Stephen J. Cox +2
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging…
The Seven Deadly Sins: when computing crystal nucleation rates, the devil is in the details
Katarina E. Blow, David Quigley, Gabriele C. Sosso
The formation of crystals has proven to be one of the most challenging phase transformations to quantitatively model - let alone to actually understand - be it by means of the late…
Ice is Born in Low-Mobility Regions of Supercooled Liquid Water
Martin Fitzner, Gabriele C. Sosso, Stephen J. Cox +1
When an ice crystal is born from liquid water two key changes occur: (i) the molecules order; and (ii) the mobility of the molecules drops as they adopt their lattice positions. Mo…
Unravelling the Origins of Ice Nucleation on Organic Crystals
Gabriele C. Sosso, Thomas F. Whale, Mark A. Holden +3
Organic molecules such as steroids or amino acids form crystals that can facilitate the formation of ice -- arguably the most important phase transition on earth. However, the orig…
Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline Surfaces
Philipp Pedevilla, Martin Fitzner, Gabriele C. Sosso +1
Ice nucleation plays a significant role in a large number of natural and technological processes, but it is challenging to investigate experimentally because of the small time (ns)…
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
Martin Fitzner, Laurent Joly, Ming Ma +3
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonpl…
Is High-density Amorphous Ice Simply a 'Derailed' State along the Ice I to Ice IV Pathway?
Jacob J. Shephard, Sanliang Ling, Gabriele C. Sosso +3
The structural nature of high-density amorphous ice (HDA), which forms through low-temperature pressure-induced amorphization of the 'ordinary' ice I, is heavily debated. Clarifyin…
Ice Formation on Kaolinite: Insights from Molecular Dynamics Simulations
Gabriele C. Sosso, Gareth A. Tribello, Andrea Zen +2
The formation of ice affects many aspects of our everyday life as well as technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing…