Computational Study of the Structure and Thermodynamic Properties of Ammonium Chloride Clusters Using a Parallel J-Walking Approach

The thermodynamic and structural properties of (NH$_4$Cl)$_n$ clusters, n=3-10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations are then used to compute the constant-volume heat capacity for each cluster size over a wide temperature range. To carry out these simulations a new parallel algorithm is developed using the Parallel Virtual Machine (PVM) software package. Features of the cluster potential energy surfaces, such as energy differences among isomers and rotational barriers of the ammonium ions, are found to play important roles in determining the shape of the heat capacity curves.Comment: Journal of Chemical Physics, accepted for publicatio

Recent Radiation Test Results for Trench Power MOSFETs

Single-event effect (SEE) radiation test results are presented for various trench-gate power MOSFETs. The heavy-ion response of the first (and only) radiation-hardened trench-gate power MOSFET is evaluated: the manufacturer SEE response curve is verified and importantly, no localized dosing effects are measured, distinguishing it from other, non-hardened trench-gate power MOSFETs. Evaluations are made of n-type commercial and both n- and p-type automotive grade trench-gate device using ions comparable to of those on the low linear energy transfer (LET) side of the iron knee of the galactic cosmic ray spectrum, to explore suitability of these parts for missions with higher risk tolerance and shorter duration, such as CubeSats. Part-to-part variability of SEE threshold suggests testing with larger sample sizes and applying more aggressive derating to avoid on-orbit failures. The n-type devices yielded expected localized dosing effects including when irradiated in an unbiased (0-V) configuration, adding to the challenge of inserting these parts into space flight missions

Reducing variability in the cost of energy of ocean energy arrays

Variability in the predicted cost of energy of an ocean energy converter array is more substantial than for other forms of energy generation, due to the combined stochastic action of weather conditions and failures. If the variability is great enough, then this may influence future financial decisions. This paper provides the unique contribution of quantifying variability in the predicted cost of energy and introduces a framework for investigating reduction of variability through investment in components. Following review of existing methodologies for parametric analysis of ocean energy array design, the development of the DTOcean software tool is presented. DTOcean can quantify variability by simulating the design, deployment and operation of arrays with higher complexity than previous models, designing sub-systems at component level. A case study of a theoretical floating wave energy converter array is used to demonstrate that the variability in levelised cost of energy (LCOE) can be greatest for the smallest arrays and that investment in improved component reliability can reduce both the variability and most likely value of LCOE. A hypothetical study of improved electrical cables and connectors shows reductions in LCOE up to 2.51% and reductions in the variability of LCOE of over 50%; these minima occur for different combinations of components.The research leading to this publication is part of the DTOceanPlus project which has received funding from the EuropeanUnion's Horizon 2020 research and innovation programme under grant agreement No 785921. Funding was also received from the European Community's Seventh Framework Programme for the DTOcean Project (grant agreement No. 608597). The contribution of Sandia National Laboratories was funded by the U.S. Department of Energy's Water Power Technologies Office. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525. This paper describes objective technical results and analysis. Any subjective views or opinions that might be expressed in the paper do not necessarily represent the views of the U.S. Department of Energy or the United States Government. The image of the RM3 device, in Fig. 7, was reproduced with the permission of Sandia National Laboratorie

Mutually Penetrating Motion of Self-Organized 2D Patterns of Soliton-Like Structures

Results of numerical simulations of a recently derived most general dissipative-dispersive PDE describing evolution of a film flowing down an inclined plane are presented. They indicate that a novel complex type of spatiotemporal patterns can exist for strange attractors of nonequilibrium systems. It is suggested that real-life experiments satisfying the validity conditions of the theory are possible: the required sufficiently viscous liquids are readily available.Comment: minor corrections, 4 pages, LaTeX, 6 figures, mpeg simulations available upon or reques

Recent Radiation Test Results for Power MOSFETs

Single-event effect (SEE) and total ionizing dose (TID) test results are presented for various hardened and commercial power metal-oxide-semiconductor field effect transistors (MOSFETs), including vertical planar, trench, superjunction, and lateral process designs

SOME ULTRASTRUCTURAL EFFECTS OF INSULIN, HYDROCORTISONE, AND PROLACTIN ON MAMMARY GLAND EXPLANTS

The effects of insulin, hydrocortisone, and prolactin on the morphology of explants from midpregnant mouse mammary glands were studied. Insulin promotes the formation of daughter cells within the alveolar epithelium which are ultrastructurally indistinguishable from the parent cells. The addition of hydrocortisone to the medium containing insulin brings the daughter cells to a new, intermediate level of ultrastructural development by effecting an extensive increase of the rough endoplasmic reticulum (RER) throughout the cytoplasm and an increase in the lateral paranuclear Golgi apparatus. When prolactin is added to the insulin-hydrocortisone medium, the daughter cells complete their ultrastructural differentiation. There is a translocation of the RER, Golgi apparatus, and nucleus and the appearance of secretory protein granules within the cytoplasm. There is excellent correlation between the ultrastructural appearance of the alveoli and their capacity to synthesize casein

Stable two-dimensional solitary pulses in linearly coupled dissipative Kadomtsev-Petviashvili equations

A two-dimensional (2D) generalization of the stabilized Kuramoto - Sivashinsky (KS) system is presented. It is based on the Kadomtsev-Petviashvili (KP) equation including dissipation of the generic (Newell -- Whitehead -- Segel, NWS) type and gain. The system directly applies to the description of gravity-capillary waves on the surface of a liquid layer flowing down an inclined plane, with a surfactant diffusing along the layer's surface. Actually, the model is quite general, offering a simple way to stabilize nonlinear waves in media combining the weakly-2D dispersion of the KP type with gain and NWS dissipation. Parallel to this, another model is introduced, whose dissipative terms are isotropic, rather than of the NWS type. Both models include an additional linear equation of the advection-diffusion type, linearly coupled to the main KP-NWS equation. The extra equation provides for stability of the zero background in the system, opening a way to the existence of stable localized pulses. The consideration is focused on the case when the dispersive part of the system of the KP-I type, admitting the existence of 2D localized pulses. Treating the dissipation and gain as small perturbations and making use of the balance equation for the field momentum, we find that the equilibrium between the gain and losses may select two 2D solitons, from their continuous family existing in the conservative counterpart of the model (the latter family is found in an exact analytical form). The selected soliton with the larger amplitude is expected to be stable. Direct simulations completely corroborate the analytical predictions.Comment: a latex text file and 16 eps files with figures; Physical Review E, in pres

Kinetic and Mechanistic Study of Glucose Isomerization Using Homogeneous Organic Brønsted Base Catalysts in Water

The isomerization of glucose to fructose represents a key intermediate step in the conversion of cellulosic biomass to fuels and renewable platform chemicals, namely, 5-hydroxymethyl furfural (HMF), 2,5-furandicarboxylic acid (FDCA), and levulinic acid (LA). Although both Lewis acids and Brønsted bases catalyze this reaction, the base-catalyzed pathway received significantly less attention due to its lower selectivity to fructose and the poor yields achieved (\u3c10%). However, we recently demonstrated that homogeneous organic Brønsted bases present a similar performance (∼31% yield) as Sn-containing beta zeolite, a reference catalyst for this reaction. Herein, we report on the first extensive kinetic and mechanistic study on the organic Brønsted base-catalyzed isomerization of glucose to fructose. Specifically, we combine kinetic experiments performed over a broad range of conditions (temperature: 80–120 °C; pH 9.5–11.5; reactant: glucose, fructose) with isotopic studies and in situ 1H NMR spectroscopy. Pathways leading to isomerization and degradation of the monosaccharides have been identified through careful experimentation and comparison with previously published data. Kinetic isotope effect experiments were carried out with labeled glucose to validate the rate-limiting step. The ex situ characterization of the reaction products was confirmed using in situ 1H NMR studies. It is shown that unimolecular (thermal) and bimolecular (alkaline) degradation of fructose can be minimized independently by carefully controlling the reaction conditions. Fructose was produced with 32% yield and 64% selectivity within 7 min

Noninvasive identification of carbon-based black pigments with pump-probe microscopy

Carbon-based black pigments, a widely used class of pigments, are difficult to differentiate with the noninvasive techniques currently used in cultural heritage science. We utilize pump-probe microscopy to distinguish four common carbon-based black pigments as pure pigments, as two-component black pigment mixtures, and as a mixture of a black and a colorful pigment. This work also demonstrates that even nominally homogeneous pigments present remarkable, and useful, heterogeneity in pump-probe microscopy

Using C. elegans to decipher the cellular and molecular mechanisms underlying neurodevelopmental disorders

Prova tipográfica (uncorrected proof)Neurodevelopmental disorders such as epilepsy, intellectual disability (ID), and autism spectrum disorders (ASDs) occur in over 2 % of the population, as the result of genetic mutations, environmental factors, or combination of both. In the last years, use of large-scale genomic techniques allowed important advances in the identification of genes/loci associated with these disorders. Nevertheless, following association of novel genes with a given disease, interpretation of findings is often difficult due to lack of information on gene function and effect of a given mutation in the corresponding protein. This brings the need to validate genetic associations from a functional perspective in model systems in a relatively fast but effective manner. In this context, the small nematode, Caenorhabditis elegans, presents a good compromise between the simplicity of cell models and the complexity of rodent nervous systems. In this article, we review the features that make C. elegans a good model for the study of neurodevelopmental diseases. We discuss its nervous system architecture and function as well as the molecular basis of behaviors that seem important in the context of different neurodevelopmental disorders. We review methodologies used to assess memory, learning, and social behavior as well as susceptibility to seizures in this organism. We will also discuss technological progresses applied in C. elegans neurobiology research, such as use of microfluidics and optogenetic tools. Finally, we will present some interesting examples of the functional analysis of genes associated with human neurodevelopmental disorders and how we can move from genes to therapies using this simple model organism.The authors would like to acknowledge Fundação para a Ciência e Tecnologia (FCT) (PTDC/SAU-GMG/112577/2009). AJR and CB are recipients of FCT fellowships: SFRH/BPD/33611/2009 and SFRH/BPD/74452/2010, respectively