Molecular dynamics simulations of silicate and borate glasses and melts : structure, diffusion dynamics and vibrational properties

Molecular dynamics simulations of silicate and borate glasses and melts: Structure, diffusion dynamics and vibrational properties. In this work computer simulations of the model glass formers SiO2 and B2O3 are presented, using the techniques of classical molecular dynamics (MD) simulations and quantum mechanical calculations, based on density functional theory (DFT). The latter limits the system size to about 100−200 atoms. SiO2 and B2O3 are the two most important network formers for industrial applications of oxide glasses. Glass samples are generated by means of a quench from the melt with classical MD simulations and a subsequent structural relaxation with DFT forces. In addition, full ab initio quenches are carried out with a significantly faster cooling rate. In principle, the structural properties are in good agreement with experimental results from neutron and X-ray scattering, in all cases. A special focus is on the study of vibrational properties, as they give access to low-temperature thermodynamic properties. The vibrational spectra are calculated by the so-called ”frozen phonon” method. In all cases, the DFT curves show an acceptable agreement with experimental results of inelastic neutron scattering. In case of the model glass former B2O3, a new classical interaction potential is parametrized, based on the liquid trajectory of an ab initio MD simulation at 2300 K. In this course, a structural fitting routine is used. The inclusion of 3-body angular interactions leads to a significantly improved agreement of the liquid properties of the classical MD and ab initio MD simulations. However, the generated glass structures, in all cases, show a significantly lower fraction of 3-membered planar boroxol rings as predicted by experimental results (f=60%-80%). The largest boroxol ring fraction of f=15±5% is observed in the full ab initio quenches from 2300 K. In case of SiO2, the glass structures after the quantum mechanical relaxation are the basis for calculations of the linear thermal expansion coefficient αL(T), employing the quasi-harmonic approximation. The striking observation is a change change of sign of αL(T) going along with a temperature range of negative αL(T) at low temperatures, which is in good agreement with experimental results.

Dynamical Casimir effect and the structure of vacuum in quantum field theory

Some of the most interesting phenomena that arise from the developments of the modern physics are surely vacuum fluctuations. They appear in different branches of physics, such as Quantum Field Theory, Cosmology, Condensed Matter Physics, Atomic and Molecular Physics, and also in Mathematical Physics. One of the most important of these vacuum fluctuations, sometimes called "zero-point energy", as well as one of the easiest quantum effect to detect, is the so-called Casimir effect. The purposes of this thesis are: - To propose a simple retarded approach for dynamical Casimir effect, thus a description of this vacuum effect when we have moving boundaries. - To describe the behaviour of the force acting on a boundary, due to its self-interaction with the vacuum.

Musical Expertise and Melodic Structure in Memory for Musical Notation

Two experiments plus a pilot investigated the role of melodic structure on short-term memory for musical notation by musicians and nonmusicians. In the pilot experiment, visually similar melodies that had been rated as either "good" or "bad" were presented briefly, followed by a 15-sec retention interval and then recall. Musicians remembered good melodies better than they remembered bad ones: nonmusicians did not distinguish between them. In the second experiment, good, bad, and random melodies were briefly presented, followed by immediate recall. The advantage of musicians over nonmusicians decreased as the melody type progressed from good to bad to random. In the third experiment, musicians and nonmusicians divided the stimulus melodies into groups. For each melody, the consistency of grouping was correlated with memory performance in the first two experiments. Evidence was found for use of musical groupings by musicians and for use of a simple visual strategy by nonmusicians. The nature of these musical groupings and how they may be learned are considered. The relation of this work to other studies of comprehension of symbolic diagrams is also discussed.

A New Crystalline LiPON Electrolyte: Synthesis, Properties, and Electronic Structure

The new crystalline compound, Li2PO2N, was synthesized using high temperature solid state methods starting with a stoichiometric mixture of Li2O, P2O5, and P3N5. Its crystal structure was determined ab initio from powder X-ray diffraction. The compound crystallizes in the orthorhombic space group Cmc2(1) (# 36) with lattice constants a = 9.0692(4) angstrom, b = 53999(2) angstrom, and c = 4.6856(2) angstrom. The crystal structure of SD-Li2PO2N consists of parallel arrangements of anionic chains formed of corner sharing (PO2N2) tetrahedra. The chains are held together by Li+ cations. The structure of the synthesized material is similar to that predicted by Du and Holzwarth on the basis of first principles calculations (Phys. Rev. B 81,184106 (2010)). The compound is chemically and structurally stable in air up to 600 degrees C and in vacuum up to 1050 degrees C. The Arrhenius activation energy of SD-Li2PO2N in pressed pellet form was determined from electrochemical impedance spectroscopy measurements to be 0.6 eV, comparable to that of the glassy electrolyte LiPON developed at Oak Ridge National Laboratory. The minimum activation energies for Li ion vacancy and interstitial migrations are computed to be 0.4 eV and 0.8 eV, respectively. First principles calculations estimate the band gap of SD-Li2PO2N to be larger than 6 eV. (C) 2013 Elsevier B.V. All rights reserved.

Trade Law and Responsible Investment

There is broad international agreement that investment flows to the agricultural sector in developing countries need to be increased. In addition, there is broad agreement that such investments need to be responsible, and that they will only be responsible and beneficial to poor people if they contribute to the prudent development of the agricultural sector. Less studied is the link between responsible investment and trade. In this brief, the assumption is made that responsible investment flows presume a responsible trade regime, i.e. a trade regime that contributes to the prudent development of the agricultural sector in developing countries. Such a prudent, sustainable trade regime will promote investments in the agricultural sector that are responsible to the people involved and to the environment. It builds the “channel” through which investments flow. By contrast, an unsustainable trade framework will create an investment climate that promotes problematic investment practices.

Ceramics, Trade, Provenience and Geology: Cyprus in the Late Bronze Age

The island of Cyprus was a major producer of copper and stood at the heart of east Mediterranean trade networks during the Late Bronze Age. It may also have been the source of the Red Lustrous Wheelmade Ware that has been found in mortuary contexts in Egypt and the Levant, and in Hittite temple assemblages in Anatolia. Neutron Activation Analysis (NAA) has enabled the source area of this special ceramic to be located in a geologically highly localised and geochemically distinctive area of western Cyprus. This discovery offers a new perspective on the spatial organisation of Cypriot economies in the production and exchange of elite goods around the eastern Mediterranean at this time.

Genetic Variation and Population Structure in Native Americans

We examined genetic diversity and population structure in the American landmass using 678 autosomal microsatellite markers genotyped in 422 individuals representing 24 Native American populations sampled from North, Central, and South America. These data were analyzed jointly with similar data available in 54 other indigenous populations worldwide, including an additional five Native American groups. The Native American populations have lower genetic diversity and greater differentiation than populations from other continental regions. We observe gradients both of decreasing genetic diversity as a function of geographic distance from the Bering Strait and of decreasing genetic similarity to Siberians-signals of the southward dispersal of human populations from the northwestern tip of the Americas. We also observe evidence of: (1) a higher level of diversity and lower level of population structure in western South America compared to eastern South America, (2) a relative lack of differentiation between Mesoamerican and Andean populations, (3) a scenario in which coastal routes were easier for migrating peoples to traverse in comparison with inland routes, and (4) a partial agreement on a local scale between genetic similarity and the linguistic classification of populations. These findings offer new insights into the process of population dispersal and differentiation during the peopling of the Americas.