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

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work, we explore the impact of NQE on the dissociation of water wires on stepped Pt(221) surfaces. By performing ab initio molecular dynamics simulations with van der Waals corrected density functional theory, we note that several competing minima for both intact and dissociated structures are accessible at finite temperatures, making it important to assess whether harmonic estimates of the quantum free energy are sufficient to determine the relative stability of the different states. We perform ab initio path integral molecular dynamics (PIMD) in order to calculate these contributions taking into account conformational entropy and anharmonicities at finite temperatures. We propose that when when adsorption is weak and NQE on the substrate are negligible, PIMD simulations can be performed through a simple partition of the system, resulting in considerable computational savings. We calculate the contribution of NQE to the free energies, including anharmonic terms. We find that they result in an increase of up to 20% of the quantum contribution to the dissociation free energy compared to harmonic estimates. We also find that the dissociation has a negligible contribution from tunneling, but is dominated by ZPE, which can enhance the rate by three orders of magnitude. Finally we highlight how both temperature and NQE indirectly impact dipoles and the redistribution of electron density, causing work function to changes of up to 0.4 eV with respect to static estimates. This quantitative determination of the change in work function provides a possible approach to determine experimentally the most stable configurations of water oligomers on the stepped surfaces

Strongly Tunable Anisotropic Thermal Transport in MoS2 by Strain and Lithium Intercalation: First--Principles Calculations

The possibility of tuning the vibrational properties and the thermal conductivity of layered van der Waals materials either chemically or mechanically paves the way to significant advances in nanoscale heat management. Using first-principles calculations we investigate the modulation of heat transport in MoS2 by lithium intercalation and cross-plane strain. We find that both the in-plane and cross-plane thermal conductivity (kr, kz) of MoS2 are extremely sensitive to both strain and electrochemical intercalation. Combining lithium intercalation and strain, the in-plane and cross-plane thermal conductivity can be tuned over one and two orders of magnitude, respectively. Furthermore, since kr and kz respond in different ways to intercalation and strain, the thermal conductivity anisotropy can be modulated by two orders of magnitude. The underlying mechanisms for such large tunability of the anisotropic thermal conductivity of \Mos are explored by computing and analyzing the dispersion relations, group velocities, relaxation times and mean free paths of phonons. Since both intercalation and strain can be applied reversibly, their stark effect on thermal conductivity can be exploited to design novel phononic devices, as well as for thermal management in MoS2-based electronic and optoelectronic systems

Multimedia digital solutions from image and range based models for ancient landscapes communication

The paper presents the results of an interdisciplinary project which aimed at the dissemination of some archaeological remains producing multimedia contents from multisensor surveyed 3D data. The scope of this application pertained to the use of 3D detailed models as a base for some video-installations with the aim to arouse the visitors’ emotions and improve their museum experience. This work has been applied to the Arch of Augustus located in the archaeological site of Susa and to two ancient Roman marble statues, found in the city of Susa in 1802 and now displayed in the Archaeological Museum of Turin. The Arch of Augustus is in a remarkable state of conservation. Its decorated frieze tells about the peace between the Romans and the Celts but it is difficult to see for visitors at the ground level. A multisensor 3D survey, by means of laser scanning technique and photogrammetric method, made it possible to process a detailed 3D textured model, which provided the base for the creation of a life-size model to be placed in the Museum of Susa on which a designed didactic video map is projected, which explains the meaning of the frieze. The two statues, known as ‘busti loricati di Susa’ and representing two Roman emperors, were surveyed with a photogrammetric method with the aim of processing two 3D models representing the statues before the 19th century restoration, on the basis of archival sources. These models provided the base for a video installation for the museum which simulates a holographic projection and explains the different armour parts highlighting them in sequence. Nowadays modern metric survey technologies allow us to collect and process very detailed 3D models able to satisfy a wide variety of applications field, from specialized representation to didactic final uses in museums exhibitions

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 (Na$_2$O)$_{0.25}$(SiO$_2$)$_{0.75}$ (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$_2$ 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

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

Long Process Incus necrosis in Revision Stapedotomy: Retrospective Clinical Study

Objectives: We describe our experience with long process incus (LPI) necrosis in revision stapedotomy and discuss the different management methods proposed in the literature to identify surgical techniques that can lead to satisfactory results over time. Methods: Twenty-two stapedotomy revisions, in 21 patients with the necrosis of the long process of the incus, are performed from 1997 to 2017. In cases of erosion or minimal necrosis of LPI, a new prosthesis of the same type or an angled prosthesis was applied higher on the residual incus stump. In cases of partial necrosis of LPI, a Donaldson type ventilation tube reshaped and placed on the residual incus stump to stabilize prosthesis, or glass ionomer bone cement was used. In cases of subtotal necrosis of LPI, a cup piston prosthesis in polycel was applied on incus residual stump. Pre- and postoperative (≥1 year) pure tone audiometry was performed for all cases. Air conduction threshold, bone conduction (BC) threshold, and air-bone gap (ABG) were documented according to the American Academy of Otolaryngology Head and Neck Surgery Committee of Hearing and Equilibrium guidelines. Results: At 1-year follow-up, postoperative ABG was reduced to ≤10 dB in 13 (59%) cases and ≤20 dB in 19 (86.4%) cases. The mean postoperative ABG significantly decreased in each group. There was no significant change in postoperative BC thresholds, and there were no cases with postoperative SNHL. Conclusion: Excellent functional results can also be achieved in cases of long incus process necrosis. The choice of technique should be considered according to the degree of necrosis. Piston replacement with the same type or angled type prosthesis, in cases of erosion or minimal LPI necrosis, and modified Donaldson type ventilation tube, in cases of partial LPI necrosis, provided excellent hearing results