875 research outputs found
Evolution of the structure of amorphous ice - from low-density amorphous (LDA) through high-density amorphous (HDA) to very high-density amorphous (VHDA) ice
We report results of molecular dynamics simulations of amorphous ice for
pressures up to 22.5 kbar. The high-density amorphous ice (HDA) as prepared by
pressure-induced amorphization of Ih ice at T=80 K is annealed to T=170 K at
various pressures to allow for relaxation. Upon increase of pressure, relaxed
amorphous ice undergoes a pronounced change of structure, ranging from the
low-density amorphous ice (LDA) at p=0, through a continuum of HDA states to
the limiting very high-density amorphous ice (VHDA) regime above 10 kbar. The
main part of the overall structural change takes place within the HDA
megabasin, which includes a variety of structures with quite different local
and medium-range order as well as network topology and spans a broad range of
densities. The VHDA represents the limit to densification by adapting the
hydrogen-bonded network topology, without creating interpenetrating networks.
The connection between structure and metastability of various forms upon
decompression and heating is studied and discussed. We also discuss the analogy
with amorphous and crystalline silica. Finally, some conclusions concerning the
relation between amorphous ice and supercooled water are drawn.Comment: 11 pages, 12 postscript figures. To be published in The Journal of
Chemical Physic
Nanofriction behavior of cluster-assembled carbon films
We have characterized the frictional properties of nanostructured (ns) carbon
films grown by Supersonic Cluster Beam Deposition (SCBD) via an Atomic
Force-Friction Force Microscope (AFM-FFM). The experimental data are discussed
on the basis of a modified Amonton's law for friction, stating a linear
dependence of friction on load plus an adhesive offset accounting for a finite
friction force in the limit of null total applied load. Molecular Dynamics
simulations of the interaction of the AFM tip with the nanostructured carbon
confirm the validity of the friction model used for this system. Experimental
results show that the friction coefficient is not influenced by the
nanostructure of the films nor by the relative humidity. On the other hand the
adhesion coefficient depends on these parameters.Comment: 22 pages, 6 figures, RevTex
Polyamorphism of ice at low temperatures from constant-pressure simulations
We report results of MD simulations of amorphous ice in the pressure range 0
- 22.5 kbar. The high-density amorphous ice (HDA) prepared by compression of Ih
ice at T = 80 K is annealed to T = 170 K at intermediate pressures in order to
generate relaxed states. We confirm the existence of recently observed
phenomena, the very high-density amorphous ice and a continuum of HDA forms. We
suggest that both phenomena have their origin in the evolution of the network
topology of the annealed HDA phase with decreasing volume, resulting at low
temperatures in the metastability of a range of densities.Comment: 11 pages, 5 postscript figures. To be published in Physical Review
Letter
Infrastructure Exposure, Extreme Weather Events & Climate Change - SF Bay - Napoli
Big Data analysis and computer modeling to compare the Mediterranean-type climate coastlands of San Francisco Bay, California (USA), and Naples Bay, southern Italy, prone to extreme weather events, sea storms and tsunami, climate change and sea level rise
Freezing of a Lennard-Jones fluid: from nucleation to spinodal regine
Using molecular dynamics, we investigate the crystal nucleation in a Lennard-Jones fluid as a function of the degree of supercooling. At moderate supercooling, a nucleation picture applies, while for deeper quenches, the phenomenon progressively acquires a spinodal character. We show that in the nucleation regime, the freezing is a two-step process. The formation of the critical nucleus is indeed preceded by the abrupt formation of a precritical crystallite from a density fluctuation in the fluid. In contrast, as the degree of supercooling is increased, crystallization proceeds in a more continuous and collective fashion and becomes more spatially diffuse, indicating that the liquid is unstable and crystallizes by a spinodal mechanism
Photoelasticity of sodium silicate glass from first principles
Based on density-functional perturbation theory we have computed the
photoelastic tensor of a model of sodium silicate glass of composition
(NaO)(SiO) (NS3). The model (containig 84 atoms) is
obtained by quenching from the melt in combined classical and Car-Parrinello
molecular dynamics simulations. The calculated photoelastic coefficients are in
good agreement with experimental data. In particular, the calculation
reproduces quantitatively the decrease of the photoelastic response induced by
the insertion of Na, as measured experimentally.
The extension to NS3 of a phenomenological model developed in a previous work
for pure a-SiO indicates that the modulation upon strain of other
structural parameters besides the SiOSi angles must be invoked to explain the
change in the photoelstic response induced by Na
Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite
The role of temperature and anisotropy of the applied load in the pressure–induced transformations of α -cristobalite is investigated by means of first principles molecular dynamics combined with the metadynamics algorithm for the study of solid-solid phase transitions. We reproduce the transition to α-PbO2 as found in experiments and we observe that the transition paths are qualitatively different and yield different products when a nonhydrostatic load is applied, giving rise to a new class of metastable structures with mixed tetrahedral and octahedral coordination
Surface-induced crystallization in supercooled tetrahedral liquids
Freezing is a fundamental physical phenomenon that has been studied over many
decades; yet the role played by surfaces in determining nucleation has remained
elusive. Here we report direct computational evidence of surface induced
nucleation in supercooled systems with a negative slope of their melting line
(dP/dT < 0). This unexpected result is related to the density decrease
occurring upon crystallization, and to surface tension facilitating the initial
nucleus formation. Our findings support the hypothesis of surface induced
crystallization of ice in the atmosphere, and provide insight, at the atomistic
level, into nucleation mechanisms of widely used semiconductors.Comment: 5 pages, 4 figure
Three-Dimensional (3D) Modelling and Optimization for Multipurpose Analysis and Representation of Ancient Statues
The technological advances that have developed in the field of threedimensional (3D) survey and modelling allow us to digitally and accurately preserve many significant heritage assets that are at risk. With regard to museum assets, extensive digitalization projects aim at achieving multilingual digital libraries accessible to everyone. A first trend is geared to the use of 3D models for further specialized studies, acquiring and processing virtual detailed copies as close as possible to the shape and contents of the real one. On the other hand, many museums look today for more interactive and immersive exhibitions, which involve the visitors’ emotions, and this has contributed to the increase in the use of virtual reality and 3D models in museums installations. In this paper, we present two case studies that belong to these scenarios. Multisensor surveys have been applied to some archeological statues preserved in two museums for multipurpose analyses and representation: a UTI test, which required high detailed data about the geometry of the object, and a communicative application, which needed instead a high level of model optimization, poor geometry, but very good representation that was achieved through remeshing tools and normal maps
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