Computational predictions of energy materials using density functional theory

In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a targeted application. In some cases, this is achievable using density functional theory (DFT). In this Review, we highlight DFT studies predicting energy-related materials that were subsequently confirmed experimentally. The attributes and limitations of DFT for the computational design of materials for lithium-ion batteries, hydrogen production and storage materials, superconductors, photovoltaics and thermoelectric materials are discussed. In the future, we expect that the accuracy of DFT-based methods will continue to improve and that growth in computing power will enable millions of materials to be virtually screened for specific applications. Thus, these examples represent a first glimpse of what may become a routine and integral step in materials discovery

Educate Every Child: Promoting Positive Solutions to School Discipline in Virginia

Explains how suspension and expulsion for minor misbehavior leads to lower achievement, higher dropout rates, and more contact with juvenile justice. Calls for evidence-based alternatives, incentives to reduce school exclusion, and data collection

Enhancement of the conductivity of Ba2In2O5 through phosphate doping

In this paper, we demonstrate the successful incorporation of phosphate into Ba2In2O5, which leads to the conversion from an orthorhombic to a cubic unit cell. The resulting increased oxygen vacancy disorder leads to an enhancement in the oxide ion conductivity at low temperatures. In addition, in wet atmospheres, significant proton conduction is observed

Sine-Gordon Soliton on a Cnoidal Wave Background

The method of Darboux transformation, which is applied on cnoidal wave solutions of the sine-Gordon equation, gives solitons moving on a cnoidal wave background. Interesting characteristics of the solution, i.e., the velocity of solitons and the shift of crests of cnoidal waves along a soliton, are calculated. Solutions are classified into three types (Type-1A, Type-1B, Type-2) according to their apparent distinct properties.Comment: 11 pages, 5 figures, Contents change

Computed tomographic imaging characteristics of the normal canine lacrimal glands.

BackgroundThe canine lacrimal gland (LG) and accessory lacrimal gland of the third eyelid (TEG) are responsible for production of the aqueous portion of the precorneal tear film. Immune-mediated, toxic, neoplastic, or infectious processes can affect the glands directly or can involve adjacent tissues, with secondary gland involvement. Disease affecting these glands can cause keratoconjunctivitis sicca, corneal ulcers, and loss of vision. Due to their location in the orbit, these small structures are difficult to evaluate and measure, making cross-sectional imaging an important diagnostic tool. The detailed cross-sectional imaging appearance of the LG and TEG in dogs using computed tomography (CT) has not been reported to date.ResultsForty-two dogs were imaged, and the length, width, and height were measured and the volume calculated for the LGs & TEGs. The glands were best visualized in contrast-enhanced CT images. The mean volume of the LG was 0.14 cm3 and the TEG was 0.1 cm3. The mean height, width, and length of the LG were, 9.36 mm, 4.29 mm, and 9.35 mm, respectively; the corresponding values for the TEG was 2.02 mm, 9.34 mm, and 7.90 mm. LG and TEG volume were positively correlated with body weight (p < 0.05).ConclusionsContrast-enhanced CT is a valuable tool for noninvasive assessment of canine lacrimal glands

On the Incompleteness of Berger's List of Holonomy Representations

In 1955, Berger \cite{Ber} gave a list of irreducible reductive representations which can occur as the holonomy of a torsion-free affine connection. This list was stated to be complete up to possibly a finite number of missing entries. In this paper, we show that there is, in fact, an infinite family of representations which are missing from this list, thereby showing the incompleteness of Berger's classification. Moreover, we develop a method to construct torsion-free connections with prescribed holonomy, and use it to give a complete description of the torsion-free affine connections with these new holonomies. We also deduce some striking facts about their global behaviour.Comment: 20 pages, AMS-LaTeX, no figure