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

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

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

Results of a low power ice protection system test and a new method of imaging data analysis

Tests were conducted on a BF Goodrich De-Icing System's Pneumatic Impulse Ice Protection (PIIP) system in the NASA Lewis Icing Research Tunnel (IRT). Characterization studies were done on shed ice particle size by changing the input pressure and cycling time of the PIIP de-icer. The shed ice particle size was quantified using a newly developed image software package. The tests were conducted on a 1.83 m (6 ft) span, 0.53 m (221 in) chord NACA 0012 airfoil operated at a 4 degree angle of attack. The IRT test conditions were a -6.7 C (20 F) glaze ice, and a -20 C (-4 F) rime ice. The ice shedding events were recorded with a high speed video system. A detailed description of the image processing package and the results generated from this analytical tool are presented

Sleep dysfunction and EEG alterations in mice overexpressing alpha-synuclein.

BackgroundSleep disruptions occur early and frequently in Parkinson's disease (PD). PD patients also show a slowing of resting state activity. Alpha-synuclein is causally linked to PD and accumulates in sleep-related brain regions. While sleep problems occur in over 75% of PD patients and severely impact the quality of life of patients and caregivers, their study is limited by a paucity of adequate animal models.ObjectiveThe objective of this study was to determine whether overexpression of wildtype alpha-synuclein could lead to alterations in sleep patterns reminiscent of those observed in PD by measuring sleep/wake activity with rigorous quantitative methods in a well-characterized genetic mouse model.MethodsAt 10 months of age, mice expressing human wildtype alpha-synuclein under the Thy-1 promoter (Thy1-aSyn) and wildtype littermates underwent the subcutaneous implantation of a telemetry device (Data Sciences International) for the recording of electromyograms (EMG) and electroencephalograms (EEG) in freely moving animals. Surgeries and data collection were performed without knowledge of mouse genotype.ResultsThy1-aSyn mice showed increased non-rapid eye movement sleep during their quiescent phase, increased active wake during their active phase, and decreased rapid eye movement sleep over a 24-h period, as well as a shift in the density of their EEG power spectra toward lower frequencies with a significant decrease in gamma power during wakefulness.ConclusionsAlpha-synuclein overexpression in mice produces sleep disruptions and altered oscillatory EEG activity reminiscent of PD, and this model provides a novel platform to assess mechanisms and therapeutic strategies for sleep dysfunction in PD