Physics-inspired structural representations for molecules and materials
The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …
predict or elucidate the relationship between the atomic-scale structure of matter and its …
Revealing key structural features hidden in liquids and glasses
A great success of solid state physics comes from the characterization of crystal structures in
the reciprocal (wave vector) space. The power of structural characterization in Fourier space …
the reciprocal (wave vector) space. The power of structural characterization in Fourier space …
Molecular rotations, multiscale order, hyperuniformity, and signatures of metastability during the compression/decompression cycles of amorphous ices
We model, via large-scale molecular dynamics simulations, the isothermal compression of
low-density amorphous ice (LDA) to generate high-density amorphous ice (HDA) and the …
low-density amorphous ice (LDA) to generate high-density amorphous ice (HDA) and the …
The evolution of hydrogen bond network in nafion via molecular dynamics simulation
The hydrogen bond network (HBN) is of primary importance to the proton transport in Nafion.
However, the evolution of the HBN in Nafion with water content and the underlying …
However, the evolution of the HBN in Nafion with water content and the underlying …
Unravelling the contribution of local structures to the anomalies of water: The synergistic action of several factors
F Martelli - The Journal of chemical physics, 2019 - pubs.aip.org
We investigate the microscopic origin of water's anomalies by inspecting the hydrogen bond
network (HBN) and the spatial organization of low-density-liquid (LDL) like and high-density …
network (HBN) and the spatial organization of low-density-liquid (LDL) like and high-density …
Network topology in water nanoconfined between phospholipid membranes
Water provides the driving force for the assembly and stability of many cellular components.
Despite its impact on biological functions, a nanoscale understanding of the relationship …
Despite its impact on biological functions, a nanoscale understanding of the relationship …
Connection between liquid and non-crystalline solid phases in water
The origin of water anomalies hides in an experimentally inaccessible region of the phase
diagram known as no-man's land, bounded at low temperature by the domain of stability of …
diagram known as no-man's land, bounded at low temperature by the domain of stability of …
Low-and high-density forms of liquid water revealed by a new medium-range order descriptor
We present in this paper a computational approach based on molecular dynamics
simulations and graph theory to characterize the structure of liquid water considering not …
simulations and graph theory to characterize the structure of liquid water considering not …
Investigating the quasi-liquid layer on ice surfaces: a comparison of order parameters
Ice surfaces are characterized by pre-melted quasi-liquid layers (QLLs), which mediate both
crystal growth processes and interactions with external agents. Understanding QLLs at the …
crystal growth processes and interactions with external agents. Understanding QLLs at the …
Molecular rotations trigger a glass-to-plastic fcc heterogeneous crystallization in high-pressure water
We report a molecular dynamics study of the heterogeneous crystallization of high-pressure
glassy water using (plastic) ice VII as a substrate. We focus on the thermodynamic …
glassy water using (plastic) ice VII as a substrate. We focus on the thermodynamic …