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Sample records for model compounds provide

  1. Overlapping gene expression profiles of model compounds provide opportunities for immunotoxicity screening

    International Nuclear Information System (INIS)

    Baken, Kirsten A.; Pennings, Jeroen L.A.; Jonker, Martijs J.; Schaap, Mirjam M.; Vries, Annemieke de; Steeg, Harry van; Breit, Timo M.; Loveren, Henk van

    2008-01-01

    In order to investigate immunotoxic effects of a set of model compounds in mice, a toxicogenomics approach was combined with information on macroscopical and histopathological effects on spleens and on modulation of immune function. Bis(tri-n-butyltin)oxide (TBTO), cyclosporin A (CsA), and benzo[a]pyrene (B[a]P) were administered to C57BL/6 mice at immunosuppressive dose levels. Acetaminophen (APAP) was included in the study since indications of immunomodulating properties of this compound have appeared in the literature. TBTO exposure caused the most pronounced effect on gene expression and also resulted in the most severe reduction of body weight gain and induction of splenic irregularities. All compounds caused inhibition of cell division in the spleen as shown by microarray analysis as well as by suppression of lymphocyte proliferation after application of a contact sensitizer as demonstrated in an immune function assay that was adapted from the local lymph node assay. The immunotoxicogenomics approach applied in this study thus pointed to immunosuppression through cell cycle arrest as a common mechanism of action of immunotoxicants, including APAP. Genes related to cell division such as Ccna2, Brca1, Birc5, Incenp, and Cdkn1a (p21) were identified as candidate genes to indicate anti-proliferative effects of xenobiotics in immune cells for future screening assays. The results of our experiments also show the value of group wise pathway analysis for detection of more subtle transcriptional effects and the potency of evaluation of effects in the spleen to demonstrate immunotoxicity

  2. Compound semiconductor device modelling

    CERN Document Server

    Miles, Robert

    1993-01-01

    Compound semiconductor devices form the foundation of solid-state microwave and optoelectronic technologies used in many modern communication systems. In common with their low frequency counterparts, these devices are often represented using equivalent circuit models, but it is often necessary to resort to physical models in order to gain insight into the detailed operation of compound semiconductor devices. Many of the earliest physical models were indeed developed to understand the 'unusual' phenomena which occur at high frequencies. Such was the case with the Gunn and IMPATI diodes, which led to an increased interest in using numerical simulation methods. Contemporary devices often have feature sizes so small that they no longer operate within the familiar traditional framework, and hot electron or even quantum­ mechanical models are required. The need for accurate and efficient models suitable for computer aided design has increased with the demand for a wider range of integrated devices for operation at...

  3. Genome-scale metabolic modeling to provide insight into the production of storage compounds during feast-famine cycles of activated sludge.

    Science.gov (United States)

    Tajparast, Mohammad; Frigon, Dominic

    2013-01-01

    Studying storage metabolism during feast-famine cycles of activated sludge treatment systems provides profound insight in terms of both operational issues (e.g., foaming and bulking) and process optimization for the production of value added by-products (e.g., bioplastics). We examined the storage metabolism (including poly-β-hydroxybutyrate [PHB], glycogen, and triacylglycerols [TAGs]) during feast-famine cycles using two genome-scale metabolic models: Rhodococcus jostii RHA1 (iMT1174) and Escherichia coli K-12 (iAF1260) for growth on glucose, acetate, and succinate. The goal was to develop the proper objective function (OF) for the prediction of the main storage compound produced in activated sludge for given feast-famine cycle conditions. For the flux balance analysis, combinations of three OFs were tested. For all of them, the main OF was to maximize growth rates. Two additional sub-OFs were used: (1) minimization of biochemical fluxes, and (2) minimization of metabolic adjustments (MoMA) between the feast and famine periods. All (sub-)OFs predicted identical substrate-storage associations for the feast-famine growth of the above-mentioned metabolic models on a given substrate when glucose and acetate were set as sole carbon sources (i.e., glucose-glycogen and acetate-PHB), in agreement with experimental observations. However, in the case of succinate as substrate, the predictions depended on the network structure of the metabolic models such that the E. coli model predicted glycogen accumulation and the R. jostii model predicted PHB accumulation. While the accumulation of both PHB and glycogen was observed experimentally, PHB showed higher dynamics during an activated sludge feast-famine growth cycle with succinate as substrate. These results suggest that new modeling insights between metabolic predictions and population ecology will be necessary to properly predict metabolisms likely to emerge within the niches of activated sludge communities. Nonetheless

  4. Molecular modeling of inorganic compounds

    National Research Council Canada - National Science Library

    Comba, Peter; Hambley, Trevor W; Martin, Bodo

    2009-01-01

    ... mechanics to inorganic and coordination compounds. Initially, simple metal complexes were modeled, but recently the field has been extended to include organometallic compounds, catalysis and the interaction of metal ions with biological macromolecules. The application of molecular mechanics to coordination compounds is complicated by the numbe...

  5. Basics of Compounding: Providing Pharmacy Services to Bariatric Surgery Patients.

    Science.gov (United States)

    McElhiney, Linda F

    2018-01-01

    With the rise in obesity, more individuals are choosing bariatric surgery as a means to successfully lose weight and resolve co-morbidities. These patients need lifelong support from friends, family, and healthcare providers. Pharmacists need to be knowledgeable of the unique needs of these patients in order to provide information and recommendations on drug therapies and supplements. When a patient is wheeled out of the operating room following bariatric surgery, his or her life instantly changes. Like an infant, the patient has to slowly learn how to eat and drink again. Physical activity significantly increases. Taste perception changes. Serious medical problems, such as hypertension, type II diabetes, and hypercholesterolemia completely resolve within a couple of months. The patient has to be disciplined and follow the instructions of the bariatric team and other healthcare providers. Since the patient's gastrointestinal tract has been significantly altered, drug therapies may require some modifications too. Bariatric or weight loss surgery is definitely not the easy way to lose weight, but it is a very powerful tool for the patient. Weight loss, and maintaining that weight loss, is a lifelong journey for the patient that requires support from the bariatric team, healthcare provider(s), co-workers, friends, and family. Pharmacists may also provide support for these patients through counseling about their supplements, medications, and compounding medications to meet their specific needs. Copyright© by International Journal of Pharmaceutical Compounding, Inc.

  6. Selective Oxidation of Lignin Model Compounds.

    Science.gov (United States)

    Gao, Ruili; Li, Yanding; Kim, Hoon; Mobley, Justin K; Ralph, John

    2018-05-02

    Lignin, the planet's most abundant renewable source of aromatic compounds, is difficult to degrade efficiently to welldefined aromatics. We developed a microwave-assisted catalytic Swern oxidation system using an easily prepared catalyst, MoO 2 Cl 2 (DMSO) 2 , and DMSO as the solvent and oxidant. It demonstrated high efficiency in transforming lignin model compounds containing the units and functional groups found in native lignins. The aromatic ring substituents strongly influenced the selectivity of β-ether phenolic dimer cleavage to generate sinapaldehyde and coniferaldehyde, monomers not usually produced by oxidative methods. Time-course studies on two key intermediates provided insight into the reaction pathway. Owing to the broad scope of this oxidation system and the insight gleaned with regard to its mechanism, this strategy could be adapted and applied in a general sense to the production of useful aromatic chemicals from phenolics and lignin. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Integrated modelling of two xenobiotic organic compounds

    DEFF Research Database (Denmark)

    Lindblom, Erik Ulfson; Gernaey, K.V.; Henze, Mogens

    2006-01-01

    This paper presents a dynamic mathematical model that describes the fate and transport of two selected xenobiotic organic compounds (XOCs) in a simplified representation. of an integrated urban wastewater system. A simulation study, where the xenobiotics bisphenol A and pyrene are used as reference...... compounds, is carried out. Sorption and specific biological degradation processes are integrated with standardised water process models to model the fate of both compounds. Simulated mass flows of the two compounds during one dry weather day and one wet weather day are compared for realistic influent flow...... rate and concentration profiles. The wet weather day induces resuspension of stored sediments, which increases the pollutant load on the downstream system. The potential of the model to elucidate important phenomena related to origin and fate of the model compounds is demonstrated....

  8. Modeling Compound Flood Hazards in Coastal Embayments

    Science.gov (United States)

    Moftakhari, H.; Schubert, J. E.; AghaKouchak, A.; Luke, A.; Matthew, R.; Sanders, B. F.

    2017-12-01

    Coastal cities around the world are built on lowland topography adjacent to coastal embayments and river estuaries, where multiple factors threaten increasing flood hazards (e.g. sea level rise and river flooding). Quantitative risk assessment is required for administration of flood insurance programs and the design of cost-effective flood risk reduction measures. This demands a characterization of extreme water levels such as 100 and 500 year return period events. Furthermore, hydrodynamic flood models are routinely used to characterize localized flood level intensities (i.e., local depth and velocity) based on boundary forcing sampled from extreme value distributions. For example, extreme flood discharges in the U.S. are estimated from measured flood peaks using the Log-Pearson Type III distribution. However, configuring hydrodynamic models for coastal embayments is challenging because of compound extreme flood events: events caused by a combination of extreme sea levels, extreme river discharges, and possibly other factors such as extreme waves and precipitation causing pluvial flooding in urban developments. Here, we present an approach for flood risk assessment that coordinates multivariate extreme analysis with hydrodynamic modeling of coastal embayments. First, we evaluate the significance of correlation structure between terrestrial freshwater inflow and oceanic variables; second, this correlation structure is described using copula functions in unit joint probability domain; and third, we choose a series of compound design scenarios for hydrodynamic modeling based on their occurrence likelihood. The design scenarios include the most likely compound event (with the highest joint probability density), preferred marginal scenario and reproduced time series of ensembles based on Monte Carlo sampling of bivariate hazard domain. The comparison between resulting extreme water dynamics under the compound hazard scenarios explained above provides an insight to the

  9. using stereochemistry models in teaching organic compounds

    African Journals Online (AJOL)

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    The purpose of the study was to find out the effect of stereochemistry models on students' ... consistent with the names given to organic compounds. Some of ... Considering class level, what is the performance of the students in naming organic.

  10. Stochastic interest rates model in compounding | Galadima ...

    African Journals Online (AJOL)

    Stochastic interest rates model in compounding. ... in finance, real estate, insurance, accounting and other areas of business administration. The assumption that future rates are fixed and known with certainty at the beginning of an investment, ...

  11. Statistical molecular design of balanced compound libraries for QSAR modeling.

    Science.gov (United States)

    Linusson, A; Elofsson, M; Andersson, I E; Dahlgren, M K

    2010-01-01

    A fundamental step in preclinical drug development is the computation of quantitative structure-activity relationship (QSAR) models, i.e. models that link chemical features of compounds with activities towards a target macromolecule associated with the initiation or progression of a disease. QSAR models are computed by combining information on the physicochemical and structural features of a library of congeneric compounds, typically assembled from two or more building blocks, and biological data from one or more in vitro assays. Since the models provide information on features affecting the compounds' biological activity they can be used as guides for further optimization. However, in order for a QSAR model to be relevant to the targeted disease, and drug development in general, the compound library used must contain molecules with balanced variation of the features spanning the chemical space believed to be important for interaction with the biological target. In addition, the assays used must be robust and deliver high quality data that are directly related to the function of the biological target and the associated disease state. In this review, we discuss and exemplify the concept of statistical molecular design (SMD) in the selection of building blocks and final synthetic targets (i.e. compounds to synthesize) to generate information-rich, balanced libraries for biological testing and computation of QSAR models.

  12. Development of Model for Providing Feasible Scholarship

    Directory of Open Access Journals (Sweden)

    Harry Dhika

    2016-05-01

    Full Text Available The current work focuses on the development of a model to determine a feasible scholarship recipient on the basis of the naiv¨e Bayes’ method using very simple and limited attributes. Those attributes are the applicants academic year, represented by their semester, academic performance, represented by their GPa, socioeconomic ability, which represented the economic capability to attend a higher education institution, and their level of social involvement. To establish and evaluate the model performance, empirical data are collected, and the data of 100 students are divided into 80 student data for the model training and the remaining of 20 student data are for the model testing. The results suggest that the model is capable to provide recommendations for the potential scholarship recipient at the level of accuracy of 95%.

  13. Cost Calculation Model for Logistics Service Providers

    Directory of Open Access Journals (Sweden)

    Zoltán Bokor

    2012-11-01

    Full Text Available The exact calculation of logistics costs has become a real challenge in logistics and supply chain management. It is essential to gain reliable and accurate costing information to attain efficient resource allocation within the logistics service provider companies. Traditional costing approaches, however, may not be sufficient to reach this aim in case of complex and heterogeneous logistics service structures. So this paper intends to explore the ways of improving the cost calculation regimes of logistics service providers and show how to adopt the multi-level full cost allocation technique in logistics practice. After determining the methodological framework, a sample cost calculation scheme is developed and tested by using estimated input data. Based on the theoretical findings and the experiences of the pilot project it can be concluded that the improved costing model contributes to making logistics costing more accurate and transparent. Moreover, the relations between costs and performances also become more visible, which enhances the effectiveness of logistics planning and controlling significantly

  14. Guide to Working with Model Providers.

    Science.gov (United States)

    Walter, Katie; Hassel, Bryan C.

    Often a central feature of a school's improvement efforts is the adoption of a Comprehensive School Reform (CSR) model, an externally developed research-based design for school improvement. Adopting a model is only the first step in CSR. Another important step is forging partnerships with developers of CSR models. This guide aims to help schools…

  15. Double generalized linear compound poisson models to insurance claims data

    DEFF Research Database (Denmark)

    Andersen, Daniel Arnfeldt; Bonat, Wagner Hugo

    2017-01-01

    This paper describes the specification, estimation and comparison of double generalized linear compound Poisson models based on the likelihood paradigm. The models are motivated by insurance applications, where the distribution of the response variable is composed by a degenerate distribution...... implementation and illustrate the application of double generalized linear compound Poisson models using a data set about car insurances....

  16. Evidence for dynamic behavior of O2 in oxy-heme model compounds

    International Nuclear Information System (INIS)

    Montiel-Montoya, R.; Bill, E.; Trautwein, A.X.; Winkler, H.

    1986-01-01

    The authors have performed Moessbauer studies on several oxy-heme model compounds, and for two of them they have also derived the three dimensional structure from X-ray studies. The X-ray structure analysis of these model compounds provides the information that O 2 occupies three different sites in one and only two sites in the other. (Auth.)

  17. Lindley frailty model for a class of compound Poisson processes

    Science.gov (United States)

    Kadilar, Gamze Özel; Ata, Nihal

    2013-10-01

    The Lindley distribution gain importance in survival analysis for the similarity of exponential distribution and allowance for the different shapes of hazard function. Frailty models provide an alternative to proportional hazards model where misspecified or omitted covariates are described by an unobservable random variable. Despite of the distribution of the frailty is generally assumed to be continuous, it is appropriate to consider discrete frailty distributions In some circumstances. In this paper, frailty models with discrete compound Poisson process for the Lindley distributed failure time are introduced. Survival functions are derived and maximum likelihood estimation procedures for the parameters are studied. Then, the fit of the models to the earthquake data set of Turkey are examined.

  18. Testing the compounding structure of the CP-INARCH model

    OpenAIRE

    Weiß, Christian H.; Gonçalves, Esmeralda; Lopes, Nazaré Mendes

    2017-01-01

    A statistical test to distinguish between a Poisson INARCH model and a Compound Poisson INARCH model is proposed, based on the form of the probability generating function of the compounding distribution of the conditional law of the model. For first-order autoregression, the normality of the test statistics’ asymptotic distribution is established, either in the case where the model parameters are specified, or when such parameters are consistently estimated. As the test statistics’ law involv...

  19. Prediction model of biocrude yield and nitrogen heterocyclic compounds analysis by hydrothermal liquefaction of microalgae with model compounds.

    Science.gov (United States)

    Sheng, Lili; Wang, Xin; Yang, Xiaoyi

    2018-01-01

    The model of biocrude yield and the nitrogen heterocyclic compounds in biocrude of microalgae hydrothermal liquefaction are two of the most concerned issues in this field at present. This study explored a hydrothermal liquefaction biocrude yield model involved in the interaction among biochemical compounds in microalgae and analysed nitrogen heterocyclic compounds in biocrude. The model compound (castor oil, soya protein and glucose) and Nanochloropsis were liquefied at 280°C for 1h. The products were analyzed by GC-MS, element analysis and FTIR. The results suggested that interactions among different components in microalgae enhanced biocrude yield. The biocrude yield prediction model involved cross-interactions performed more accurate than previous models.When the ratio of protein and carbohydrate around 3, the cross-interaction and nitrogen heterocyclic compounds in biocrude would both reach the highest extent. Copyright © 2017. Published by Elsevier Ltd.

  20. A Compound Model for the Origin of Earth's Water

    Science.gov (United States)

    Izidoro, A.; de Souza Torres, K.; Winter, O. C.; Haghighipour, N.

    2013-04-01

    One of the most important subjects of debate in the formation of the solar system is the origin of Earth's water. Comets have long been considered as the most likely source of the delivery of water to Earth. However, elemental and isotopic arguments suggest a very small contribution from these objects. Other sources have also been proposed, among which local adsorption of water vapor onto dust grains in the primordial nebula and delivery through planetesimals and planetary embryos have become more prominent. However, no sole source of water provides a satisfactory explanation for Earth's water as a whole. In view of that, using numerical simulations, we have developed a compound model incorporating both the principal endogenous and exogenous theories, and investigating their implications for terrestrial planet formation and water delivery. Comets are also considered in the final analysis, as it is likely that at least some of Earth's water has cometary origin. We analyze our results comparing two different water distribution models, and complement our study using the D/H ratio, finding possible relative contributions from each source and focusing on planets formed in the habitable zone. We find that the compound model plays an important role by showing greater advantage in the amount and time of water delivery in Earth-like planets.

  1. A COMPOUND MODEL FOR THE ORIGIN OF EARTH'S WATER

    International Nuclear Information System (INIS)

    Izidoro, A.; Winter, O. C.; De Souza Torres, K.; Haghighipour, N.

    2013-01-01

    One of the most important subjects of debate in the formation of the solar system is the origin of Earth's water. Comets have long been considered as the most likely source of the delivery of water to Earth. However, elemental and isotopic arguments suggest a very small contribution from these objects. Other sources have also been proposed, among which local adsorption of water vapor onto dust grains in the primordial nebula and delivery through planetesimals and planetary embryos have become more prominent. However, no sole source of water provides a satisfactory explanation for Earth's water as a whole. In view of that, using numerical simulations, we have developed a compound model incorporating both the principal endogenous and exogenous theories, and investigating their implications for terrestrial planet formation and water delivery. Comets are also considered in the final analysis, as it is likely that at least some of Earth's water has cometary origin. We analyze our results comparing two different water distribution models, and complement our study using the D/H ratio, finding possible relative contributions from each source and focusing on planets formed in the habitable zone. We find that the compound model plays an important role by showing greater advantage in the amount and time of water delivery in Earth-like planets.

  2. Chemical predictive modelling to improve compound quality.

    Science.gov (United States)

    Cumming, John G; Davis, Andrew M; Muresan, Sorel; Haeberlein, Markus; Chen, Hongming

    2013-12-01

    The 'quality' of small-molecule drug candidates, encompassing aspects including their potency, selectivity and ADMET (absorption, distribution, metabolism, excretion and toxicity) characteristics, is a key factor influencing the chances of success in clinical trials. Importantly, such characteristics are under the control of chemists during the identification and optimization of lead compounds. Here, we discuss the application of computational methods, particularly quantitative structure-activity relationships (QSARs), in guiding the selection of higher-quality drug candidates, as well as cultural factors that may have affected their use and impact.

  3. Computer modeling the boron compound factor in normal brain tissue

    International Nuclear Information System (INIS)

    Gavin, P.R.; Huiskamp, R.; Wheeler, F.J.; Griebenow, M.L.

    1993-01-01

    The macroscopic distribution of borocaptate sodium (Na 2 B 12 H 11 SH or BSH) in normal tissues has been determined and can be accurately predicted from the blood concentration. The compound para-borono-phenylalanine (p-BPA) has also been studied in dogs and normal tissue distribution has been determined. The total physical dose required to reach a biological isoeffect appears to increase directly as the proportion of boron capture dose increases. This effect, together with knowledge of the macrodistribution, led to estimates of the influence of the microdistribution of the BSH compound. This paper reports a computer model that was used to predict the compound factor for BSH and p-BPA and, hence, the equivalent radiation in normal tissues. The compound factor would need to be calculated for other compounds with different distributions. This information is needed to design appropriate normal tissue tolerance studies for different organ systems and/or different boron compounds

  4. Pyrolysis mechanism of microalgae Nannochloropsis sp. based on model compounds and their interaction

    International Nuclear Information System (INIS)

    Wang, Xin; Tang, Xiaohan; Yang, Xiaoyi

    2017-01-01

    Highlights: • Pyrolysis experiments were conducted by model compounds of algal components. • Interaction affected little bio-crude yield of model compounds co-pyrolysis. • Some interaction pathways between microalgae components were recommended. • N-heterocyclic compounds were further pyrolysis products of Maillard reaction products. • Surfactant synthesis (lipid-amino acids and lipid-glucose) between algal components. - Abstract: Pyrolysis is one of important pathways to convert microalgae to liquid biofuels and key components of microalgae have different chemical composition and structure, which provides a barrier for large-scale microalgae-based liquid biofuel application. Microalgae component pyrolysis mechanism should be researched to optimal pyrolysis process parameters. In this study, single pyrolysis and co-pyrolysis of microalgal components (model compounds castor oil, soybean protein and glucose) were conducted to reveal interaction between them by thermogrametric analysis and bio-crude evaluation. Castor oil (model compound of lipid) has higher pyrolysis temperature than other model compounds and has the maximum contribution to bio-crude formation. Bio-crude from soybean protein has higher N-heterocyclic compounds as well as phenols, which could be important aromatic hydrocarbon source during biorefineries and alternative aviation biofuel production. Potential interaction pathways based on model compounds are recommended including further decomposition of Maillard reaction products (MRPs) and surfactant synthesis, which indicate that glucose played an important role on pyrolysis of microalgal protein and lipid components. The results should provide necessary information for microalgae pyrolysis process optimization and large-scale pyrolysis reactor design.

  5. Plasma biomarkers in juvenile marine fish provide evidence for endocrine modulation potential of organotin compounds.

    Science.gov (United States)

    Min, Byung Hwa; Kim, Bo-Mi; Kim, Moonkoo; Kang, Jung-Hoon; Jung, Jee-Hyun; Rhee, Jae-Sung

    2018-08-01

    Organotin compounds, such as tributyltin (TBT) and triphenyltin (TPT), have been widely used to control marine fouling. Here, we show that organotin stimulation reduces the hormone levels in the plasma of two economically important aquaculture fish. Blood plasma samples were collected from juvenile red seabream and black rockfish exposed to environmentally realistic concentrations of TBT and TPT for 14 days. The levels of two plasma biomarkers, namely the yolk protein precursor vitellogenin (VTG) and the sex steroid 17β-estradiol (E2), were measured to determine the endocrine disrupting potential of the organotin compounds. Both organotin compounds were dose-dependently accumulated in the blood of two fish. Exposure to waterborne TBT and TBT significantly decreased the plasma VTG levels in both the juvenile fish in a dose-dependent manner. In contrast, the treatment with E2, a well-known VTG inducer, significantly increased the plasma VTG levels in both the fish. In addition, the mRNA levels of vtg were also downregulated in the liver tissues of both the fish at 100 and/or 1000 ng L -1 of TBT or TPT exposure. The plasma E2 titers were significantly suppressed at 100 and/or 1000 ng L -1 of TBT or TPT exposure for 14 days compared to their titer in the control. Since estrogen directly regulates vtg gene expression and VTG synthesis, our results reveal the endocrine disrupting potential of organotin compounds, and subsequently the endocrine modulation at early stage of fish can trigger further fluctuations in sexual differentiation, maturation, sex ration or egg production. In addition, the results demonstrate their effects on non-target organisms, particularly on animals reared in aquaculture and fisheries. Copyright © 2018 Elsevier Inc. All rights reserved.

  6. Carbon based secondary compounds do not provide protection against heavy metal road pollutants in epiphytic macrolichens.

    Science.gov (United States)

    Gauslaa, Yngvar; Yemets, Olena A; Asplund, Johan; Solhaug, Knut Asbjørn

    2016-01-15

    Lichens are useful monitoring organisms for heavy metal pollution. They are high in carbon based secondary compounds (CBSCs) among which some may chelate heavy metals and thus increase metal accumulation. This study quantifies CBSCs in four epiphytic lichens transplanted for 6months on stands along transects from a highway in southern Norway to search for relationships between concentrations of heavy metals and CBSCs along a gradient in heavy metal pollutants. Viability parameters and concentrations of 21 elements including nutrients and heavy metals in these lichen samples were reported in a separate paper. Medullary CBSCs in fruticose lichens (Ramalina farinacea, Usnea dasypoga) were reduced in the most polluted sites, but not in foliose ones (Parmelia sulcata, Lobaria pulmonaria), whereas cortical CBSC did not change with distance from the road in any species. Strong positive correlations only occurred between the major medullary compound stictic acid present in L. pulmonaria and most heavy metals, consistent with a chelating role of stictic acid, but not of other studied CBSCs or in other species. However, heavy metal chelating did not protect L. pulmonaria against damage because this species experienced the strongest reduction in viability in the polluted sites. CBSCs with an accumulation potential for heavy metals should be quantified in lichen biomonitoring studies of heavy metals because they, like stictic acid, could overshadow pollutant inputs in some species rendering biomonitoring data less useful. In the two fruticose lichen species, CBSCs decreased with increasing heavy metal concentration, probably because heavy metal exposure impaired secondary metabolism. Thus, we found no support for a heavy metal protection role of any CBSCs in studied epiphytic lichens. No intraspecific relationships occurred between CBSCs versus N or C/N-ratio. Interspecifically, medullary CBSCs decreased and cortical CBSCs increased with increasing C/N-ratio. Copyright © 2015

  7. Semi classical model of the neutron resonance compound nucleus

    International Nuclear Information System (INIS)

    Ohkubo, Makio

    1995-01-01

    A Semi-classical model of compound nucleus is developed, where time evolution and recurrence for many degrees of freedom (oscillators) excited simultaneously are explicitly considered. The effective number of oscillators plays the role in the compound nucleus, and the nuclear temperatures are derived, which are in good agreement with the traditional values. Time structures of the compound nucleus at resonance are considered, from which equidistant level series with an envelope of strength function of giant resonance nature is obtained. S-matrix formulation for fine structure resonance is derived. (author)

  8. Behavior of asphaltene model compounds at w/o interfaces.

    Science.gov (United States)

    Nordgård, Erland L; Sørland, Geir; Sjöblom, Johan

    2010-02-16

    Asphaltenes, present in significant amounts in heavy crude oil, contains subfractions capable of stabilizing water-in-oil emulsions. Still, the composition of these subfractions is not known in detail, and the actual mechanism behind emulsion stability is dependent on perceived interfacial concentrations and compositions. This study aims at utilizing polyaromatic surfactants which contains an acidic moiety as model compounds for the surface-active subfraction of asphaltenes. A modified pulse-field gradient (PFG) NMR method has been used to study droplet sizes and stability of emulsions prepared with asphaltene model compounds. The method has been compared to the standard microscopy droplet counting method. Arithmetic and volumetric mean droplet sizes as a function of surfactant concentration and water content clearly showed that the interfacial area was dependent on the available surfactant at the emulsion interface. Adsorption of the model compounds onto hydrophilic silica has been investigated by UV depletion, and minor differences in the chemical structure of the model compounds caused significant differences in the affinity toward this highly polar surface. The cross-sectional areas obtained have been compared to areas from the surface-to-volume ratio found by NMR and gave similar results for one of the two model compounds. The mean molecular area for this compound suggested a tilted geometry of the aromatic core with respect to the interface, which has also been proposed for real asphaltenic samples. The film behavior was further investigated using a liquid-liquid Langmuir trough supporting the ability to form stable interfacial films. This study supports that acidic, or strong hydrogen-bonding fractions, can promote stable water-in-oil emulsion. The use of model compounds opens up for studying emulsion behavior and demulsifier efficiency based on true interfacial concentrations rather than perceived interfaces.

  9. Fruit tree model for uptake of organic compounds from soil

    DEFF Research Database (Denmark)

    Trapp, Stefan; Rasmussen, D.; Samsoe-Petersen, L.

    2003-01-01

    -state, and an example calculation is given. The Fruit Tree Model is compared to the empirical equation of Travis and Arms (T&A), and to results from fruits, collected in contaminated areas. For polar compounds, both T&A and the Fruit Tree Model predict bioconcentration factors fruit to soil (BCF, wet weight based......) of > 1. No empirical data are available to support this prediction. For very lipophilic compounds (log K-OW > 5), T&A overestimates the uptake. The conclusion from the Fruit Tree Model is that the transfer of lipophilic compounds into fruits is not relevant. This was also found by an empirical study...... with PCDD/F. According to the Fruit Tree Model, polar chemicals are transferred efficiently into fruits, but empirical data to verify these predictions are lacking....

  10. Reactions of Lignin Model Compounds in Ionic Liquids

    Energy Technology Data Exchange (ETDEWEB)

    Holladay, John E.; Binder, Joseph B.; Gray, Michel J.; White, James F.; Zhang, Z. Conrad

    2009-09-15

    Lignin, a readily available form of biomass, awaits novel chemistry for converting it to valuable aromatic chemicals. Recent work has demonstrated that ionic liquids are excellent solvents for processing woody biomass and lignin. Seeking to exploit ionic liquids as media for depolymerization of lignin, we investigated reactions of lignin model compounds in these solvents. Using Brønsted acid catalysts in 1-ethyl-3-methylimidazolium triflate at moderate temperatures, we obtained up to 11.6% yield of the dealkylation product guaiacol from the model compound eugenol and cleaved phenethyl phenyl ether, a model for lignin ethers. Despite these successes, acid catalysis failed in dealkylation of the unsaturated model compound 4-ethylguaiacol and did not produce monomeric products from organosolv lignin, demonstrating that further work is required to understand the complex chemistry of lignin depolymerization.

  11. Irradiation effects on polymer-model compounds

    International Nuclear Information System (INIS)

    Seguchi, Tadao; Hayakawa, Naohiro; Tamura, Naoyuki; Katsumura, Yosuke; Hayashi, Nariyuki; Tabata, Yoneho

    1991-01-01

    Irradiation effects on n-paraffins and squalane, used as models of polymers, were investigated by product analysis. Four n-paraffins, C 20 H 42 , C 21 H 44 , C 23 H 48 and C 24 H 50 , and squalane (C 30 H 62 ) were γ-irradiated under vacuum in liquid, crystalline and glassy states. The evolved gases were analyzed by gas chromatography and changes in molecular weight were analyzed by liquid chromatography and mass spectroscopy. G-values for crosslinking of n-paraffins were 1.2 for crystalline states (at 25 0 C) and 1.7 for liquid states (at 55 0 C), and showed no difference between odd and even carbon numbers. The G-value of liquid squalane was 1.7; it was 1.3 for the glassy state at low temperature (-77 0 C). Double bonds were common in the crosslinked products, especially after liquid-phase irradiation. The probability of chain scission was estimated as being negligible, though a small number of chain-scission products (which were products of scission at chain-ends or side chains) were observed by gas analysis. (author)

  12. Mathematical modeling of the mixing zone for getting bimetallic compound

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Stanislav L. [Institute of Applied Mechanics, Ural Branch, Izhevsk (Russian Federation)

    2011-07-01

    A mathematical model of the formation of atomic bonds in metals and alloys, based on the electrostatic interaction between the outer electron shells of atoms of chemical elements. Key words: mathematical model, the interatomic bonds, the electron shell of atoms, the potential, the electron density, bimetallic compound.

  13. Comprehensive Care For Joint Replacement Model - Provider Data

    Data.gov (United States)

    U.S. Department of Health & Human Services — Comprehensive Care for Joint Replacement Model - provider data. This data set includes provider data for two quality measures tracked during an episode of care:...

  14. Fate modelling of chemical compounds with incomplete data sets

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout

    2011-01-01

    Impact assessment of chemical compounds in Life Cycle Impact Assessment (LCIA) and Environmental Risk Assessment (ERA) requires a vast amount of data on the properties of the chemical compounds being assessed. These data are used in multi-media fate and exposure models, to calculate risk levels...... in an approximate way. The idea is that not all data needed in a multi-media fate and exposure model are completely independent and equally important, but that there are physical-chemical and biological relationships between sets of chemical properties. A statistical model is constructed to underpin this assumption...... and other indicators. ERA typically addresses one specific chemical, but in an LCIA, the number of chemicals encountered may be quite high, up to hundreds or thousands. This study explores the development of meta-models, which are supposed to reflect the “true”multi-media fate and exposure model...

  15. Customer-Provider Strategic Alignment: A Maturity Model

    Science.gov (United States)

    Luftman, Jerry; Brown, Carol V.; Balaji, S.

    This chapter presents a new model for assessing the maturity of a ­customer-provider relationship from a collaborative service delivery perspective: the Customer-Provider Strategic Alignment Maturity (CPSAM) Model. This model builds on recent research for effectively managing the customer-provider relationship in IT service outsourcing contexts and a validated model for assessing alignment across internal IT service units and their business customers within the same organization. After reviewing relevant literature by service science and information systems researchers, the six overarching components of the maturity model are presented: value measurements, governance, partnership, communications, human resources and skills, and scope and architecture. A key assumption of the model is that all of the components need be addressed to assess and improve customer-provider alignment. Examples of specific metrics for measuring the maturity level of each component over the five levels of maturity are also presented.

  16. Laccase-mediator catalyzed conversion of model lignin compounds

    Science.gov (United States)

    Laccases play an important role in the biological breakdown of lignin and have great potential in the deconstruction of lignocellulosic feedstocks. We examined a variety of laccases, both commercially prepared and crude extracts, for their ability to oxidize three model lignol compounds (p-coumaryl...

  17. QSAR modeling and chemical space analysis of antimalarial compounds

    Science.gov (United States)

    Sidorov, Pavel; Viira, Birgit; Davioud-Charvet, Elisabeth; Maran, Uko; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

    2017-05-01

    Generative topographic mapping (GTM) has been used to visualize and analyze the chemical space of antimalarial compounds as well as to build predictive models linking structure of molecules with their antimalarial activity. For this, a database, including 3000 molecules tested in one or several of 17 anti- Plasmodium activity assessment protocols, has been compiled by assembling experimental data from in-house and ChEMBL databases. GTM classification models built on subsets corresponding to individual bioassays perform similarly to the earlier reported SVM models. Zones preferentially populated by active and inactive molecules, respectively, clearly emerge in the class landscapes supported by the GTM model. Their analysis resulted in identification of privileged structural motifs of potential antimalarial compounds. Projection of marketed antimalarial drugs on this map allowed us to delineate several areas in the chemical space corresponding to different mechanisms of antimalarial activity. This helped us to make a suggestion about the mode of action of the molecules populating these zones.

  18. The nested-doorway model of multistep compound processes

    International Nuclear Information System (INIS)

    Hussein, M.S.

    1982-05-01

    The multistep compound contribution to preequilibrium reaction are discussed within the nested-doorway model. Emphasis is placed on the generalized cross-section auto-correlation function. Several of the more widely used concepts in the conventional, one-class, statistical analysis are discussed and generalized to the multiclass case. A summary of the formal results of the nested-doorway model, obtained within Feshbach's projection operator theory is given. (Author) [pt

  19. Modeling Market Shares of Competing (e)Care Providers

    Science.gov (United States)

    van Ooteghem, Jan; Tesch, Tom; Verbrugge, Sofie; Ackaert, Ann; Colle, Didier; Pickavet, Mario; Demeester, Piet

    In order to address the increasing costs of providing care to the growing group of elderly, efficiency gains through eCare solutions seem an obvious solution. Unfortunately not many techno-economic business models to evaluate the return of these investments are available. The construction of a business case for care for the elderly as they move through different levels of dependency and the effect of introducing an eCare service, is the intended application of the model. The simulation model presented in this paper allows for modeling evolution of market shares of competing care providers. Four tiers are defined, based on the dependency level of the elderly, for which the market shares are determined. The model takes into account available capacity of the different care providers, in- and outflow distribution between tiers and churn between providers within tiers.

  20. A study on superoxide dismutase activity of some model compounds.

    Science.gov (United States)

    Liao, Z; Liu, W; Liu, J; Jiang, Y; Shi, J; Liu, C

    1994-08-15

    The synthesis and characteristics of a binuclear ligand N,N,N',N'-tetrakis (2'-benzimidazolyl methyl)-1,4-diethylene amino glycol ether (EGTB) and its series of coordination compounds containing copper(II), iron(III), and manganese(II) with and without exogenous bridging ligand which was imidazolate ion (Im-), bipyridine (bpy), or 1,10-phenanthroline (phen) are reported. Depending on the redox potentials by cyclic voltammetry, the coordination compounds can act as catalysts for the dismutation of superoxide radicals (O2-). The detection of the rate constant of the reaction of superoxide ion with nitroblue tetrazolium (NBT) which is inhibited by superoxide dismutase (SOD) and its model compounds of the EGTB system has been performed by a modified illumination method. The rate constants kQ of the catalytic dismutation have been obtained.

  1. Modeling patients' acceptance of provider-delivered e-health.

    Science.gov (United States)

    Wilson, E Vance; Lankton, Nancy K

    2004-01-01

    Health care providers are beginning to deliver a range of Internet-based services to patients; however, it is not clear which of these e-health services patients need or desire. The authors propose that patients' acceptance of provider-delivered e-health can be modeled in advance of application development by measuring the effects of several key antecedents to e-health use and applying models of acceptance developed in the information technology (IT) field. This study tested three theoretical models of IT acceptance among patients who had recently registered for access to provider-delivered e-health. An online questionnaire administered items measuring perceptual constructs from the IT acceptance models (intrinsic motivation, perceived ease of use, perceived usefulness/extrinsic motivation, and behavioral intention to use e-health) and five hypothesized antecedents (satisfaction with medical care, health care knowledge, Internet dependence, information-seeking preference, and health care need). Responses were collected and stored in a central database. All tested IT acceptance models performed well in predicting patients' behavioral intention to use e-health. Antecedent factors of satisfaction with provider, information-seeking preference, and Internet dependence uniquely predicted constructs in the models. Information technology acceptance models provide a means to understand which aspects of e-health are valued by patients and how this may affect future use. In addition, antecedents to the models can be used to predict e-health acceptance in advance of system development.

  2. Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers.

    Science.gov (United States)

    Monge, Aurélien; Arrault, Alban; Marot, Christophe; Morin-Allory, Luc

    2006-08-01

    The data for 3.8 million compounds from structural databases of 32 providers were gathered and stored in a single chemical database. Duplicates are removed using the IUPAC International Chemical Identifier. After this, 2.6 million compounds remain. Each database and the final one were studied in term of uniqueness, diversity, frameworks, 'drug-like' and 'lead-like' properties. This study also shows that there are more than 87 000 frameworks in the database. It contains 2.1 million 'drug-like' molecules among which, more than one million are 'lead-like'. This study has been carried out using 'ScreeningAssistant', a software dedicated to chemical databases management and screening sets generation. Compounds are stored in a MySQL database and all the operations on this database are carried out by Java code. The druglikeness and leadlikeness are estimated with 'in-house' scores using functions to estimate convenience to properties; unicity using the InChI code and diversity using molecular frameworks and fingerprints. The software has been conceived in order to facilitate the update of the database. 'ScreeningAssistant' is freely available under the GPL license.

  3. Energetics of hydrogen bonding in proteins: a model compound study.

    OpenAIRE

    Habermann, S. M.; Murphy, K. P.

    1996-01-01

    Differences in the energetics of amide-amide and amide-hydroxyl hydrogen bonds in proteins have been explored from the effect of hydroxyl groups on the structure and dissolution energetics of a series of crystalline cyclic dipeptides. The calorimetrically determined energetics are interpreted in light of the crystal structures of the studied compounds. Our results indicate that the amide-amide and amide-hydroxyl hydrogen bonds both provide considerable enthalpic stability, but that the amide-...

  4. Modeling of iodine radiation chemistry in the presence of organic compounds

    International Nuclear Information System (INIS)

    Taghipour, Fariborz; Evans, Greg J.

    2002-01-01

    A kinetic-based model was developed that simulates the radiation chemistry of iodine in the presence of organic compounds. The model's mechanistic description of iodine chemistry and generic semi-mechanistic reactions for various classes of organics, provided a reasonable representation of experimental results. The majority of the model and experimental results of iodine volatilization rates were in agreement within an order of magnitude

  5. Surface characterisation of synthetic coal chars made from model compounds

    Energy Technology Data Exchange (ETDEWEB)

    Arenillas, A.; Pevida, C.; Rubiera, F.; Palacios, J.M.; Navarrete, R.; Denoyel, R.; Rouquerol, J.; Pis, J.J. [Instituto Nacional del Carbon, CSIC, Oviedo (Spain)

    2004-07-01

    Knowledge of surface properties is essential for understanding the reaction mechanisms involved in several coal conversion processes. However, due to the complexity and heterogeneity of coal this is rather difficult and the use of known model compounds could be a valuable tool. Single model compounds have been widely used, but they give a quite simplified picture. In this work a mixture of model compounds in a phenol-formaldehyde matrix was cured in order to create cross-linked structures. The obtained synthetic coal was pyrolysed in a fixed bed reactor, under helium atmosphere. The surface composition of the chars was evaluated by XPS, adsorption gravimetry of water vapour, temperature-programmed desorption and potentiometric titration. Texture was characterised by N{sub 2} and CO{sub 2} adsorption isotherms at 77 and 273 K, respectively, and immersion calorimetry in benzene. The results obtained from the different techniques were contrasted in order to give an overview of the surface properties (chemical and physical) of the samples studied. Chars obtained under the same operating conditions from a high volatile bituminous coal were used as a reference.

  6. Bring Your Own Device - Providing Reliable Model of Data Access

    Directory of Open Access Journals (Sweden)

    Stąpór Paweł

    2016-10-01

    Full Text Available The article presents a model of Bring Your Own Device (BYOD as a model network, which provides the user reliable access to network resources. BYOD is a model dynamically developing, which can be applied in many areas. Research network has been launched in order to carry out the test, in which as a service of BYOD model Work Folders service was used. This service allows the user to synchronize files between the device and the server. An access to the network is completed through the wireless communication by the 802.11n standard. Obtained results are shown and analyzed in this article.

  7. Using Molecular Modeling in Teaching Group Theory Analysis of the Infrared Spectra of Organometallic Compounds

    Science.gov (United States)

    Wang, Lihua

    2012-01-01

    A new method is introduced for teaching group theory analysis of the infrared spectra of organometallic compounds using molecular modeling. The main focus of this method is to enhance student understanding of the symmetry properties of vibrational modes and of the group theory analysis of infrared (IR) spectra by using visual aids provided by…

  8. THREE DIMENSIONAL CFD MODELLING OF FLOW STRUCTURE IN COMPOUND CHANNELS

    Directory of Open Access Journals (Sweden)

    Usman Ghani

    2010-10-01

    Full Text Available The computational modeling of three dimensional flows in a meandering compound channel has been performed in this research work. The flow calculations are performed by solving 3D steady state continuity and Reynolds averaged Navier-Stokes equations. The turbulence closure is approximated with standard - turbulence model. The model equations are solved numerically with a general purpose software package. A comprehensive validation of the simulated results against the experimental data and a demonstration that the software used in this study has matured enough for investigating practical engineering problems are the major contributions of this paper. The model was initially validated. This was achieved by computing streamwise point velocities at different depths of various sections and depth averaged velocities at three cross sections along the main channel and comparing these results with experimental data. After the validation of the model, predictions were made for different flow parameters including velocity contours at the surface, pressure distribution, turbulence intensity etc. The results gave an overall understanding of these flow variables in meandering channels. The simulation also established the good prediction capability of the standard - turbulence model for flows in compound channels.

  9. P-matrix in the quark compound bag model

    International Nuclear Information System (INIS)

    Kalashnikova, Yu.S.; Narodetskij, I.M.; Veselov, A.I.

    1983-01-01

    Meaning of the P-matrix analysis is discussed within the quark compound bag (QCB) model. The most general version of this model is considered including the arbitrary coupling between quark and hadronic channels and the arbitrary smearipg of the surface interection region. The behaviour of P-matrix poles as functions of matching radius r,L0 is discussed for r 0 > + . In conclusion are presented the parameters of an illustrative set of NN potentials that has been obtained from the P-matrix fit to experimental data

  10. Misfit Layer Compounds and Ferecrystals: Model Systems for Thermoelectric Nanocomposites

    Directory of Open Access Journals (Sweden)

    Devin R. Merrill

    2015-04-01

    Full Text Available A basic summary of thermoelectric principles is presented in a historical context, following the evolution of the field from initial discovery to modern day high-zT materials. A specific focus is placed on nanocomposite materials as a means to solve the challenges presented by the contradictory material requirements necessary for efficient thermal energy harvest. Misfit layer compounds are highlighted as an example of a highly ordered anisotropic nanocomposite system. Their layered structure provides the opportunity to use multiple constituents for improved thermoelectric performance, through both enhanced phonon scattering at interfaces and through electronic interactions between the constituents. Recently, a class of metastable, turbostratically-disordered misfit layer compounds has been synthesized using a kinetically controlled approach with low reaction temperatures. The kinetically stabilized structures can be prepared with a variety of constituent ratios and layering schemes, providing an avenue to systematically understand structure-function relationships not possible in the thermodynamic compounds. We summarize the work that has been done to date on these materials. The observed turbostratic disorder has been shown to result in extremely low cross plane thermal conductivity and in plane thermal conductivities that are also very small, suggesting the structural motif could be attractive as thermoelectric materials if the power factor could be improved. The first 10 compounds in the [(PbSe1+δ]m(TiSe2n family (m, n ≤ 3 are reported as a case study. As n increases, the magnitude of the Seebeck coefficient is significantly increased without a simultaneous decrease in the in-plane electrical conductivity, resulting in an improved thermoelectric power factor.

  11. Levels of Interaction Provided by Online Distance Education Models

    Science.gov (United States)

    Alhih, Mohammed; Ossiannilsson, Ebba; Berigel, Muhammet

    2017-01-01

    Interaction plays a significant role to foster usability and quality in online education. It is one of the quality standard to reveal the evidence of practice in online distance education models. This research study aims to evaluate levels of interaction in the practices of distance education centres. It is aimed to provide online distance…

  12. A compound memristive synapse model for statistical learning through STDP in spiking neural networks

    Directory of Open Access Journals (Sweden)

    Johannes eBill

    2014-12-01

    Full Text Available Memristors have recently emerged as promising circuit elements to mimic the function of biological synapses in neuromorphic computing. The fabrication of reliable nanoscale memristive synapses, that feature continuous conductance changes based on the timing of pre- and postsynaptic spikes, has however turned out to be challenging. In this article, we propose an alternative approach, the compound memristive synapse, that circumvents this problem by the use of memristors with binary memristive states. A compound memristive synapse employs multiple bistable memristors in parallel to jointly form one synapse, thereby providing a spectrum of synaptic efficacies. We investigate the computational implications of synaptic plasticity in the compound synapse by integrating the recently observed phenomenon of stochastic filament formation into an abstract model of stochastic switching. Using this abstract model, we first show how standard pulsing schemes give rise to spike-timing dependent plasticity (STDP with a stabilizing weight dependence in compound synapses. In a next step, we study unsupervised learning with compound synapses in networks of spiking neurons organized in a winner-take-all architecture. Our theoretical analysis reveals that compound-synapse STDP implements generalized Expectation-Maximization in the spiking network. Specifically, the emergent synapse configuration represents the most salient features of the input distribution in a Mixture-of-Gaussians generative model. Furthermore, the network’s spike response to spiking input streams approximates a well-defined Bayesian posterior distribution. We show in computer simulations how such networks learn to represent high-dimensional distributions over images of handwritten digits with high fidelity even in presence of substantial device variations and under severe noise conditions. Therefore, the compound memristive synapse may provide a synaptic design principle for future neuromorphic

  13. A compound memristive synapse model for statistical learning through STDP in spiking neural networks.

    Science.gov (United States)

    Bill, Johannes; Legenstein, Robert

    2014-01-01

    Memristors have recently emerged as promising circuit elements to mimic the function of biological synapses in neuromorphic computing. The fabrication of reliable nanoscale memristive synapses, that feature continuous conductance changes based on the timing of pre- and postsynaptic spikes, has however turned out to be challenging. In this article, we propose an alternative approach, the compound memristive synapse, that circumvents this problem by the use of memristors with binary memristive states. A compound memristive synapse employs multiple bistable memristors in parallel to jointly form one synapse, thereby providing a spectrum of synaptic efficacies. We investigate the computational implications of synaptic plasticity in the compound synapse by integrating the recently observed phenomenon of stochastic filament formation into an abstract model of stochastic switching. Using this abstract model, we first show how standard pulsing schemes give rise to spike-timing dependent plasticity (STDP) with a stabilizing weight dependence in compound synapses. In a next step, we study unsupervised learning with compound synapses in networks of spiking neurons organized in a winner-take-all architecture. Our theoretical analysis reveals that compound-synapse STDP implements generalized Expectation-Maximization in the spiking network. Specifically, the emergent synapse configuration represents the most salient features of the input distribution in a Mixture-of-Gaussians generative model. Furthermore, the network's spike response to spiking input streams approximates a well-defined Bayesian posterior distribution. We show in computer simulations how such networks learn to represent high-dimensional distributions over images of handwritten digits with high fidelity even in presence of substantial device variations and under severe noise conditions. Therefore, the compound memristive synapse may provide a synaptic design principle for future neuromorphic architectures.

  14. Investigation on chemistry of model compounds of technetium radiopharmaceuticals

    International Nuclear Information System (INIS)

    Muenze, R.; Hartmann, E.

    1983-01-01

    The report summarized experimental and theoretical results concerning the chemical structures and the biodistribution of hydrophilic technetium chelates with hydroxycarboxylic and aminopolycarboxylic acids, thiol compounds and aliphatic and aromatic nitrogen compounds as ligands. Methods which are suitable for synthesizing and characterizing defined chelates of Tc(V), Tc(IV) and Tc(III) have been developed for crystlline substances and species in solution, respectively. For certain types of technetium chelates three dimensional structure models were calculated from atomic parameters. The electron energies and electron distribution of Tc(V) thiol compounds were calculated by quantum chemical methods in order to interprete physical properties of these substances. Biodistribution studies revealed relationships between the osteotropic behaviour and the structure of phosphorous and non-phosphorous technetium chelates and between the kidney uptake and ligand exchange ability of Tc(V) hydroxycarboxylates. Important parameters for the production of technetium-99m kits have been elaborated and used for the optimization of radiopharmaceuticals (bone-, kidney and hepatobiliaer agents). (author)

  15. Neurotoxicity in Preclinical Models of Occupational Exposure to Organophosphorus Compounds

    Science.gov (United States)

    Voorhees, Jaymie R.; Rohlman, Diane S.; Lein, Pamela J.; Pieper, Andrew A.

    2017-01-01

    Organophosphorus (OPs) compounds are widely used as insecticides, plasticizers, and fuel additives. These compounds potently inhibit acetylcholinesterase (AChE), the enzyme that inactivates acetylcholine at neuronal synapses, and acute exposure to high OP levels can cause cholinergic crisis in humans and animals. Evidence further suggests that repeated exposure to lower OP levels insufficient to cause cholinergic crisis, frequently encountered in the occupational setting, also pose serious risks to people. For example, multiple epidemiological studies have identified associations between occupational OP exposure and neurodegenerative disease, psychiatric illness, and sensorimotor deficits. Rigorous scientific investigation of the basic science mechanisms underlying these epidemiological findings requires valid preclinical models in which tightly-regulated exposure paradigms can be correlated with neurotoxicity. Here, we review the experimental models of occupational OP exposure currently used in the field. We found that animal studies simulating occupational OP exposures do indeed show evidence of neurotoxicity, and that utilization of these models is helping illuminate the mechanisms underlying OP-induced neurological sequelae. Still, further work is necessary to evaluate exposure levels, protection methods, and treatment strategies, which taken together could serve to modify guidelines for improving workplace conditions globally. PMID:28149268

  16. A Model for the Growth of Network Service Providers

    Science.gov (United States)

    2011-12-01

    Service Provider O-D Origin-Destination POP Point of Presence UCG Unilateral Connection Game xiv THIS PAGE INTENTIONALLY LEFT BLANK xv EXECUTIVE...xvi We make use of the Abilene dataset as input to the network provisioning model and assume that the NSP is new to the market and is building an...has to decide on the connections to build and the markets to serve in order to maximize its profits. The NSP makes these decisions based on the market

  17. Conceptual Models of the Individual Public Service Provider

    DEFF Research Database (Denmark)

    Andersen, Lotte Bøgh; Pedersen, Lene Holm; Bhatti, Yosef

    are used to gain insight on the motivation of public service providers; namely principal-agent theory, self-determination theory and public service motivation theory. We situate the theoretical discussions in the context of public service providers being transferred to private organizations......Individual public service providers’ motivation can be conceptualized as either extrinsic, autonomous or prosocial, and the question is how we can best theoretically understand this complexity without losing too much coherence and parsimony. Drawing on Allison’s approach (1969), three perspectives...... theoretical – to develop a coherent model of individual public service providers – but the empirical illustration also contributes to our understanding of motivation in the context of public sector outsourcing....

  18. Model of Providing Assistive Technologies in Special Education Schools.

    Science.gov (United States)

    Lersilp, Suchitporn; Putthinoi, Supawadee; Chakpitak, Nopasit

    2015-05-14

    Most students diagnosed with disabilities in Thai special education schools received assistive technologies, but this did not guarantee the greatest benefits. The purpose of this study was to survey the provision, use and needs of assistive technologies, as well as the perspectives of key informants regarding a model of providing them in special education schools. The participants were selected by the purposive sampling method, and they comprised 120 students with visual, physical, hearing or intellectual disabilities from four special education schools in Chiang Mai, Thailand; and 24 key informants such as parents or caregivers, teachers, school principals and school therapists. The instruments consisted of an assistive technology checklist and a semi-structured interview. Results showed that a category of assistive technologies was provided for students with disabilities, with the highest being "services", followed by "media" and then "facilities". Furthermore, mostly students with physical disabilities were provided with assistive technologies, but those with visual disabilities needed it more. Finally, the model of providing assistive technologies was composed of 5 components: Collaboration; Holistic perspective; Independent management of schools; Learning systems and a production manual for users; and Development of an assistive technology center, driven by 3 major sources such as Government and Private organizations, and Schools.

  19. Aquatic pathways model to predict the fate of phenolic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Aaberg, R.L.; Peloquin, R.A.; Strenge, D.L.; Mellinger, P.J.

    1983-04-01

    Organic materials released from energy-related activities could affect human health and the environment. To better assess possible impacts, we developed a model to predict the fate of spills or discharges of pollutants into flowing or static bodies of fresh water. A computer code, Aquatic Pathways Model (APM), was written to implement the model. The computer programs use compartmental analysis to simulate aquatic ecosystems. The APM estimates the concentrations of chemicals in fish tissue, water and sediment, and is therefore useful for assessing exposure to humans through aquatic pathways. The APM will consider any aquatic pathway for which the user has transport data. Additionally, APM will estimate transport rates from physical and chemical properties of chemicals between several key compartments. The major pathways considered are biodegradation, fish and sediment uptake, photolysis, and evaporation. The model has been implemented with parameters for distribution of phenols, an important class of compounds found in the water-soluble fractions of coal liquids. Current modeling efforts show that, in comparison with many pesticides and polyaromatic hydrocarbons (PAH), the lighter phenolics (the cresols) are not persistent in the environment. The properties of heavier molecular weight phenolics (indanols, naphthols) are not well enough understood at this time to make similar judgements. For the twelve phenolics studied, biodegradation appears to be the major pathway for elimination from aquatic environments. A pond system simulation (using APM) of a spill of solvent refined coal (SRC-II) materials indicates that phenol, cresols, and other single cyclic phenolics are degraded to 16 to 25 percent of their original concentrations within 30 hours. Adsorption of these compounds into sediments and accumulation by fish was minor.

  20. Modelling catchment areas for secondary care providers: a case study.

    Science.gov (United States)

    Jones, Simon; Wardlaw, Jessica; Crouch, Susan; Carolan, Michelle

    2011-09-01

    Hospitals need to understand patient flows in an increasingly competitive health economy. New initiatives like Patient Choice and the Darzi Review further increase this demand. Essential to understanding patient flows are demographic and geographic profiles of health care service providers, known as 'catchment areas' and 'catchment populations'. This information helps Primary Care Trusts (PCTs) to review how their populations are accessing services, measure inequalities and commission services; likewise it assists Secondary Care Providers (SCPs) to measure and assess potential gains in market share, redesign services, evaluate admission thresholds and plan financial budgets. Unlike PCTs, SCPs do not operate within fixed geographic boundaries. Traditionally, SCPs have used administrative boundaries or arbitrary drive times to model catchment areas. Neither approach satisfactorily represents current patient flows. Furthermore, these techniques are time-consuming and can be challenging for healthcare managers to exploit. This paper presents three different approaches to define catchment areas, each more detailed than the previous method. The first approach 'First Past the Post' defines catchment areas by allocating a dominant SCP to each Census Output Area (OA). The SCP with the highest proportion of activity within each OA is considered the dominant SCP. The second approach 'Proportional Flow' allocates activity proportionally to each OA. This approach allows for cross-boundary flows to be captured in a catchment area. The third and final approach uses a gravity model to define a catchment area, which incorporates drive or travel time into the analysis. Comparing approaches helps healthcare providers to understand whether using more traditional and simplistic approaches to define catchment areas and populations achieves the same or similar results as complex mathematical modelling. This paper has demonstrated, using a case study of Manchester, that when estimating

  1. A detailed chemical kinetic model for pyrolysis of the lignin model compound chroman

    Directory of Open Access Journals (Sweden)

    James Bland

    2013-12-01

    Full Text Available The pyrolysis of woody biomass, including the lignin component, is emerging as a potential technology for the production of renewable fuels and commodity chemicals. Here we describe the construction and implementation of an elementary chemical kinetic model for pyrolysis of the lignin model compound chroman and its reaction intermediate ortho-quinone methide (o-QM. The model is developed using both experimental and theoretical data, and represents a hybrid approach to kinetic modeling that has the potential to provide molecular level insight into reaction pathways and intermediates while accurately describing reaction rates and product formation. The kinetic model developed here can replicate all known aspects of chroman pyrolysis, and provides new information on elementary reaction steps. Chroman pyrolysis is found to proceed via an initial retro-Diels–Alder reaction to form o-QM + ethene (C2H4, followed by dissociation of o-QM to the C6H6 isomers benzene and fulvene (+ CO. At temperatures of around 1000–1200 K and above fulvene rapidly isomerizes to benzene, where an activation energy of around 270 kJ mol-1 is required to reproduce experimental observations. A new G3SX level energy surface for the isomerization of fulvene to benzene supports this result. Our modeling also suggests that thermal decomposition of fulvene may be important at around 950 K and above. This study demonstrates that theoretical protocols can provide a significant contribution to the development of kinetic models for biomass pyrolysis by elucidating reaction mechanisms, intermediates, and products, and also by supplying realistic rate coefficients and thermochemical properties.

  2. Exploring sources of biogenic secondary organic aerosol compounds using chemical analysis and the FLEXPART model

    Directory of Open Access Journals (Sweden)

    J. Martinsson

    2017-09-01

    Full Text Available Molecular tracers in secondary organic aerosols (SOAs can provide information on origin of SOA, as well as regional scale processes involved in their formation. In this study 9 carboxylic acids, 11 organosulfates (OSs and 2 nitrooxy organosulfates (NOSs were determined in daily aerosol particle filter samples from Vavihill measurement station in southern Sweden during June and July 2012. Several of the observed compounds are photo-oxidation products from biogenic volatile organic compounds (BVOCs. Highest average mass concentrations were observed for carboxylic acids derived from fatty acids and monoterpenes (12. 3 ± 15. 6 and 13. 8 ± 11. 6 ng m−3, respectively. The FLEXPART model was used to link nine specific surface types to single measured compounds. It was found that the surface category sea and ocean was dominating the air mass exposure (56 % but contributed to low mass concentration of observed chemical compounds. A principal component (PC analysis identified four components, where the one with highest explanatory power (49 % displayed clear impact of coniferous forest on measured mass concentration of a majority of the compounds. The three remaining PCs were more difficult to interpret, although azelaic, suberic, and pimelic acid were closely related to each other but not to any clear surface category. Hence, future studies should aim to deduce the biogenic sources and surface category of these compounds. This study bridges micro-level chemical speciation to air mass surface exposure at the macro level.

  3. Stimulation of rhamnolipid biosurfactants production in Pseudomonas aeruginosa AK6U by organosulfur compounds provided as sulfur sources.

    Science.gov (United States)

    Ismail, Wael; Shammary, Sultanah Al; El-Sayed, Wael S; Obuekwe, Christian; El Nayal, Ashraf M; Abdul Raheem, Abdul Salam; Al-Humam, Abdulmohsen

    2015-09-01

    A Pseudomonas aeruginosa AK6U strain produced rhamnolipid biosurfactants to variable extents when grown on MgSO 4 or organosulfur compounds as sulfur sources and glucose as a carbon source. Organosulfur cultures produced much higher biosurfactants amounts compared to the MgSO 4 cultures. The surface tension of the growth medium was reduced from 72 mN/m to 54 and 30 mN/m in cultures containing MgSO 4 and 4,6-dimethyldibenzothiophene (4,6-DM-DBT), respectively. AK6U cultures produced different rhamnolipid congener profiles depending on the provided sulfur source. The dibenzothiophene (DBT) culture produced more diverse and a higher number of rhamnolipid congeners as compared to the DBT-sulfone and MgSO 4 cultures. The number of mono-rhamnolipid congeners in the DBT culture was also higher than that detected in the DBT-sulfone and MgSO 4 cultures. Di-rhamnolipids dominated the congener profiles in all the analyzed cultures. The sulfur source can have a profound impact on the quality and quantity of the produced biosurfactants.

  4. Stimulation of rhamnolipid biosurfactants production in Pseudomonas aeruginosa AK6U by organosulfur compounds provided as sulfur sources

    Directory of Open Access Journals (Sweden)

    Wael Ismail

    2015-09-01

    Full Text Available A Pseudomonas aeruginosa AK6U strain produced rhamnolipid biosurfactants to variable extents when grown on MgSO4 or organosulfur compounds as sulfur sources and glucose as a carbon source. Organosulfur cultures produced much higher biosurfactants amounts compared to the MgSO4 cultures. The surface tension of the growth medium was reduced from 72 mN/m to 54 and 30 mN/m in cultures containing MgSO4 and 4,6-dimethyldibenzothiophene (4,6-DM-DBT, respectively. AK6U cultures produced different rhamnolipid congener profiles depending on the provided sulfur source. The dibenzothiophene (DBT culture produced more diverse and a higher number of rhamnolipid congeners as compared to the DBT-sulfone and MgSO4 cultures. The number of mono-rhamnolipid congeners in the DBT culture was also higher than that detected in the DBT-sulfone and MgSO4 cultures. Di-rhamnolipids dominated the congener profiles in all the analyzed cultures. The sulfur source can have a profound impact on the quality and quantity of the produced biosurfactants.

  5. An approach to accidents modeling based on compounds road environments.

    Science.gov (United States)

    Fernandes, Ana; Neves, Jose

    2013-04-01

    The most common approach to study the influence of certain road features on accidents has been the consideration of uniform road segments characterized by a unique feature. However, when an accident is related to the road infrastructure, its cause is usually not a single characteristic but rather a complex combination of several characteristics. The main objective of this paper is to describe a methodology developed in order to consider the road as a complete environment by using compound road environments, overcoming the limitations inherented in considering only uniform road segments. The methodology consists of: dividing a sample of roads into segments; grouping them into quite homogeneous road environments using cluster analysis; and identifying the influence of skid resistance and texture depth on road accidents in each environment by using generalized linear models. The application of this methodology is demonstrated for eight roads. Based on real data from accidents and road characteristics, three compound road environments were established where the pavement surface properties significantly influence the occurrence of accidents. Results have showed clearly that road environments where braking maneuvers are more common or those with small radii of curvature and high speeds require higher skid resistance and texture depth as an important contribution to the accident prevention. Copyright © 2013 Elsevier Ltd. All rights reserved.

  6. Chemical Reductive Transformations of Synthetic Organic Compounds. Probe Compound Studies and Mechanistic Modeling

    National Research Council Canada - National Science Library

    Peyton, Gary

    2001-01-01

    Advanced Oxidation Processes (AOPs) can be used to selectively remove DNT (2,4-dinitrotoluene) from a complex waste stream by adding a precursor compound such as ethanol, which forms a reducing radical upon reaction with hydroxyl radical...

  7. Uniform angular overlap model interpretation of the crystal field effect in U(5+) fluoride compounds

    Energy Technology Data Exchange (ETDEWEB)

    Gajek, Z.; Mulak, J. (W. Trzebiatowski Inst. of Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw (Poland))

    1990-11-01

    The uniform interpretation of the crystal field effect in three different U(5+) fluoride compounds: CsUF{sub 6}, {alpha}-UF{sub 5} and {beta}-UF{sub 5} within the angular overlap model (AOM) is given. Some characteristic relations between the AOM parameters and their distance dependencies resulting from ab initio calculations are introduced and examined from a phenomenological point of view. The traditional simplest approach with only one independent parameter, i.e. e{sub {sigma}} with e{sub {pi}}:e{sub {sigma}} = 0.32 and e{sub {delta}} = 0, is shown to provide a consistent interpretation of the crystal field effect of the whole class of the compounds. The parameters obtained for one compound are easily and successfully extrapolated to others. The specificity and importance of the e{sub {delta}} parameter for 5f{sup 1} systems is discussed. (orig.).

  8. National Water Model: Providing the Nation with Actionable Water Intelligence

    Science.gov (United States)

    Aggett, G. R.; Bates, B.

    2017-12-01

    The National Water Model (NWM) provides national, street-level detail of water movement through time and space. Operating hourly, this flood of information offers enormous benefits in the form of water resource management, natural disaster preparedness, and the protection of life and property. The Geo-Intelligence Division at the NOAA National Water Center supplies forecasters and decision-makers with timely, actionable water intelligence through the processing of billions of NWM data points every hour. These datasets include current streamflow estimates, short and medium range streamflow forecasts, and many other ancillary datasets. The sheer amount of NWM data produced yields a dataset too large to allow for direct human comprehension. As such, it is necessary to undergo model data post-processing, filtering, and data ingestion by visualization web apps that make use of cartographic techniques to bring attention to the areas of highest urgency. This poster illustrates NWM output post-processing and cartographic visualization techniques being developed and employed by the Geo-Intelligence Division at the NOAA National Water Center to provide national actionable water intelligence.

  9. Interaction of arsenic compounds with model phospholipid membranes

    International Nuclear Information System (INIS)

    Jemiola-Rzeminska, Malgorzata; Rivera, Cecilia; Suwalsky, Mario; Strzalka, Kazimierz

    2007-01-01

    This study is part of a project aimed at examining the influence of arsenic on biological membranes. By the use of differential scanning calorimetry (DSC) we have followed the thermotropic behavior of multilamellar vesicles prepared from dimyristoylphosphatidylcholine (DMPC) and dimyristoylphosphatidylethanolamine (DMPE) upon incorporation of sodium arsenite (AsI), disodium arsenate (AsII), cacodylic acid (AsIII) and disodium methyl arsenate (AsIV). The effectiveness of perturbations exerted by various arsenic compounds on thermotropic phase transition was further analysed in terms of thermodynamic parameters: transition temperature, enthalpy and molar heat capacity, determined for lipid/As systems on the basis of heating and cooling scans. It is found that while it only has a slight influence on the thermotropic properties of DMPC, arsenic is able to significantly modify DMPE model membranes

  10. Mathematical Modeling of a Transient Vibration Control Strategy Using a Switchable Mass Stiffness Compound System

    Directory of Open Access Journals (Sweden)

    Diego Francisco Ledezma-Ramirez

    2014-01-01

    Full Text Available A theoretical control strategy for residual vibration control resulting from a shock pulse is studied. The semiactive control strategy is applied in a piecewise linear compound model and involves an on-off logic to connect and disconnect a secondary mass stiffness system from the primary isolation device, with the aim of providing high energy dissipation for lightly damped systems. The compound model is characterized by an energy dissipation mechanism due to the inelastic collision between the two masses and then viscous damping is introduced and its effects are analyzed. The objective of the simulations is to evaluate the transient vibration response in comparison to the results for a passive viscously damped single degree-of-freedom system considered as the benchmark or reference case. Similarly the decay in the compound system is associated with an equivalent decay rate or logarithmic decrement for direct comparison. It is found how the compound system provides improved isolation compared to the passive system, and the damping mechanisms are explained.

  11. Governance, Government, and the Search for New Provider Models

    Directory of Open Access Journals (Sweden)

    Richard B. Saltman

    2016-01-01

    Full Text Available A central problem in designing effective models of provider governance in health systems has been to ensure an appropriate balance between the concerns of public sector and/or government decision-makers, on the one hand, and of non-governmental health services actors in civil society and private life, on the other. In tax-funded European health systems up to the 1980s, the state and other public sector decision-makers played a dominant role over health service provision, typically operating hospitals through national or regional governments on a command-and-control basis. In a number of countries, however, this state role has started to change, with governments first stepping out of direct service provision and now de facto pushed to focus more on steering provider organizations rather than on direct public management. In this new approach to provider governance, the state has pulled back into a regulatory role that introduces market-like incentives and management structures, which then apply to both public and private sector providers alike. This article examines some of the main operational complexities in implementing this new governance reality/strategy, specifically from a service provision (as opposed to mostly a financing or even regulatory perspective. After briefly reviewing some of the key theoretical dilemmas, the paper presents two case studies where this new approach was put into practice: primary care in Sweden and hospitals in Spain. The article concludes that good governance today needs to reflect practical operational realities if it is to have the desired effect on health sector reform outcome.

  12. Governance, Government, and the Search for New Provider Models.

    Science.gov (United States)

    Saltman, Richard B; Duran, Antonio

    2015-11-03

    A central problem in designing effective models of provider governance in health systems has been to ensure an appropriate balance between the concerns of public sector and/or government decision-makers, on the one hand, and of non-governmental health services actors in civil society and private life, on the other. In tax-funded European health systems up to the 1980s, the state and other public sector decision-makers played a dominant role over health service provision, typically operating hospitals through national or regional governments on a command-and-control basis. In a number of countries, however, this state role has started to change, with governments first stepping out of direct service provision and now de facto pushed to focus more on steering provider organizations rather than on direct public management. In this new approach to provider governance, the state has pulled back into a regulatory role that introduces market-like incentives and management structures, which then apply to both public and private sector providers alike. This article examines some of the main operational complexities in implementing this new governance reality/strategy, specifically from a service provision (as opposed to mostly a financing or even regulatory) perspective. After briefly reviewing some of the key theoretical dilemmas, the paper presents two case studies where this new approach was put into practice: primary care in Sweden and hospitals in Spain. The article concludes that good governance today needs to reflect practical operational realities if it is to have the desired effect on health sector reform outcome. © 2016 by Kerman University of Medical Sciences.

  13. Providing surgical care in Somalia: A model of task shifting.

    Science.gov (United States)

    Chu, Kathryn M; Ford, Nathan P; Trelles, Miguel

    2011-07-15

    Somalia is one of the most political unstable countries in the world. Ongoing insecurity has forced an inconsistent medical response by the international community, with little data collection. This paper describes the "remote" model of surgical care by Medecins Sans Frontieres, in Guri-El, Somalia. The challenges of providing the necessary prerequisites for safe surgery are discussed as well as the successes and limitations of task shifting in this resource-limited context. In January 2006, MSF opened a project in Guri-El located between Mogadishu and Galcayo. The objectives were to reduce mortality due to complications of pregnancy and childbirth and from violent and non-violent trauma. At the start of the program, expatriate surgeons and anesthesiologists established safe surgical practices and performed surgical procedures. After January 2008, expatriates were evacuated due to insecurity and surgical care has been provided by local Somalian doctors and nurses with periodic supervisory visits from expatriate staff. Between October 2006 and December 2009, 2086 operations were performed on 1602 patients. The majority (1049, 65%) were male and the median age was 22 (interquartile range, 17-30). 1460 (70%) of interventions were emergent. Trauma accounted for 76% (1585) of all surgical pathology; gunshot wounds accounted for 89% (584) of violent injuries. Operative mortality (0.5% of all surgical interventions) was not higher when Somalian staff provided care compared to when expatriate surgeons and anesthesiologists. The delivery of surgical care in any conflict-settings is difficult, but in situations where international support is limited, the challenges are more extreme. In this model, task shifting, or the provision of services by less trained cadres, was utilized and peri-operative mortality remained low demonstrating that safe surgical practices can be accomplished even without the presence of fully trained surgeon and anesthesiologists. If security improves

  14. On the (R,s,Q) Inventory Model when Demand is Modelled as a Compound Process

    NARCIS (Netherlands)

    Janssen, F.B.S.L.P.; Heuts, R.M.J.; de Kok, T.

    1996-01-01

    In this paper we present an approximation method to compute the reorder point s in a (R; s; Q) inventory model with a service level restriction, where demand is modelled as a compound Bernoulli process, that is, with a xed probability there is positive demand during a time unit, otherwise demand is

  15. A thermal conductivity model for U-­Si compounds

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yongfeng [Idaho National Lab. (INL), Idaho Falls, ID (United States); Andersson, Anders David Ragnar [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-02-02

    U3Si2 is a candidate for accident tolerant nuclear fuel being developed as an alternative to UO2 in commercial light water reactors (LWRs). One of its main benefits compared to UO2 is higher thermal conductivity that increases with temperature. This increase is contrary to UO2, for which the thermal conductivity decreases with temperature. The reason for the difference is the electronic origin of thermal conductivity in U3Si2, as compared to the phonon mechanism responsible for thermal transport in UO2. The phonon thermal conductivity in UO2 is unusually low for a fluorite oxide due to the strong interaction with the spins in the paramagnetic phase. The thermal conductivity of U3Si2 as well as other U-­Si compounds has been measured experimentally [1-­4]. However, for fuel performance simulations it is also critical to model the degradation of the thermal conductivity due to damage and microstructure evolution caused by the reactor environment (irradiation and high temperature). For UO2 this reduction is substantial and it has been the topic of extensive NEAMS research resulting in several publications [5, 6]. There are no data or models for the evolution of the U3Si2 thermal conductivity under irradiation. We know that the intrinsic thermal conductivities of UO2 (semi-conductor) and U3Si2 (metal) are very different, and we do not necessarily expect the dependence on damage to be the same either, which could present another advantage for the silicide fuel. In this report we summarize the first step in developing a model for the thermal conductivity of U-­Si compounds with the goal of capturing the effect of damage in U3Si2. Next year, we will focus on lattice damage. We will also attempt to assess the impact of fission gas bubbles.

  16. Can macroalgae provide promising anti-tumoral compounds? A closer look at Cystoseira tamariscifolia as a source for antioxidant and anti-hepatocarcinoma compounds

    Directory of Open Access Journals (Sweden)

    Catarina Vizetto-Duarte

    2016-02-01

    Full Text Available Marine organisms are a prolific source of drug leads in a variety of therapeutic areas. In the last few years, biomedical, pharmaceutical and nutraceutical industries have shown growing interest in novel compounds from marine organisms, including macroalgae. Cystoseira is a genus of Phaeophyceae (Fucales macroalgae known to contain bioactive compounds. Organic extracts (hexane, diethyl ether, ethyl acetate and methanol extracts from three Cystoseira species (C. humilis, C. tamariscifolia and C. usneoides were evaluated for their total phenolic content, radical scavenging activity against 2,2-diphenyl-1-picrylhydrazyl (DPPH and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid (ABTS radicals, and antiproliferative activity against a human hepatocarcinoma cell line (HepG2 cells. C. tamariscifolia had the highest TPC and RSA. The hexane extract of C. tamariscifolia (CTH had the highest cytotoxic activity (IC50 = 2.31 µg/mL, and was further tested in four human tumor (cervical adenocarcinoma HeLa; gastric adenocarcinoma AGS; colorectal adenocarcinoma HCT-15; neuroblastoma SH-SY5Y, and two non-tumor (murine bone marrow stroma S17 and human umbilical vein endothelial HUVEC cell lines in order to determine its selectivity. CTH strongly reduced viability of all tumor cell lines, especially of HepG2 cells. Cytotoxicity was particularly selective for the latter cells with a selectivity index = 12.6 as compared to non-tumor cells. Incubation with CTH led to a 2-fold decrease of HepG2 cell proliferation as shown by the bromodeoxyuridine (BrdU incorporation assay. CTH-treated HepG2 cells presented also pro-apoptotic features, such as increased Annexin V/propidium iodide (PI binding and dose-dependent morphological alterations in DAPI-stained cells. Moreover, it had a noticeable disaggregating effect on 3D multicellular tumor spheroids. Demethoxy cystoketal chromane, a derivative of the meroditerpenoid cystoketal, was identified as the active compound

  17. Solitary mammals provide an animal model for autism spectrum disorders.

    Science.gov (United States)

    Reser, Jared Edward

    2014-02-01

    Species of solitary mammals are known to exhibit specialized, neurological adaptations that prepare them to focus working memory on food procurement and survival rather than on social interaction. Solitary and nonmonogamous mammals, which do not form strong social bonds, have been documented to exhibit behaviors and biomarkers that are similar to endophenotypes in autism. Both individuals on the autism spectrum and certain solitary mammals have been reported to be low on measures of affiliative need, bodily expressiveness, bonding and attachment, direct and shared gazing, emotional engagement, conspecific recognition, partner preference, separation distress, and social approach behavior. Solitary mammals also exhibit certain biomarkers that are characteristic of autism, including diminished oxytocin and vasopressin signaling, dysregulation of the endogenous opioid system, increased Hypothalamic-pituitary-adrenal axis (HPA) activity to social encounters, and reduced HPA activity to separation and isolation. The extent of these similarities suggests that solitary mammals may offer a useful model of autism spectrum disorders and an opportunity for investigating genetic and epigenetic etiological factors. If the brain in autism can be shown to exhibit distinct homologous or homoplastic similarities to the brains of solitary animals, it will reveal that they may be central to the phenotype and should be targeted for further investigation. Research of the neurological, cellular, and molecular basis of these specializations in other mammals may provide insight for behavioral analysis, communication intervention, and psychopharmacology for autism.

  18. The radiation chemistry of the purine bases within DNA and related model compounds

    International Nuclear Information System (INIS)

    Cadet, J.; Berger, M.; Shaw, A.

    1986-01-01

    Both the direct and indirect effects of ionizing radiations are believed to contribute to the chemical changes induced in cellular DNA. Relevant information on the possible degradation pathways has been provided by studies using DNA model compounds, the major proportion of which have focused on pyrimidine components and sugar derivatives. With the development of powerful analytical tools such as high performance liquid chromatography and soft ionization mass spectrometry techniques, progress has recently been made in the elucidation of the nature of the radiation-induced chemical modifications of purine bases in DNA and related nucleosides and nucleotides. This short review details recent aspects of the radiation-induced degradation of adenine and guanine bases in DNA and its model compounds as the result of both direct and indirect effects. 11 refs., 2 figs., 1 tab

  19. Synthesis of model compounds derived from natural clerodane insect antifeedants

    NARCIS (Netherlands)

    Klein Gebbinck, E.A.

    1999-01-01

    Insect antifeedants are compounds with the ability to reduce or inhibit insect feeding without directly killing the insect. Such compounds offer a number of properties that are highly desirable in environmentally friendly crop protection agents. Although the principle of insect control

  20. The use of quantum chemically derived descriptors for QSAR modelling of reductive dehalogenation of aromatic compounds

    NARCIS (Netherlands)

    Rorije E; Richter J; Peijnenburg WJGM; ECO; IHE Delft

    1994-01-01

    In this study, quantum-chemically derived parameters are developed for a limited number of halogenated aromatic compounds to model the anaerobic reductive dehalogenation reaction rate constants of these compounds. It is shown that due to the heterogeneity of the set of compounds used, no single

  1. Drosophila melanogaster as a model system for the evaluation of anti-aging compounds.

    Science.gov (United States)

    Jafari, Mahtab

    2010-01-01

    Understanding the causes of aging is a complex problem due to the multiple factors that influence aging, which include genetics, environment, metabolism and reproduction, among others. These multiple factors create logistical difficulties in the evaluation of anti-aging agents. There is a need for good model systems to evaluate potential anti-aging compounds. The model systems used should represent the complexities of aging in humans, so that the findings may be extrapolated to human studies, but they should also present an opportunity to minimize the variables so that the experimental results can be accurately interpreted. In addition to positively affecting lifespan, the impact of the compound on the physiologic confounders of aging, including fecundity and the health span--the period of life where an organism is generally healthy and free from serious or chronic illness--of the model organism needs to be evaluated. Fecundity is considered a major confounder of aging in fruit flies. It is well established that female flies that are exposed to toxic substances typically reduce their dietary intake and their reproductive output and display an artifactual lifespan extension. As a result, drugs that achieve longevity benefits by reducing fecundity as a result of diminished food intake are probably not useful candidates for eventual treatment of aging in humans and should be eliminated during the screening process. Drosophila melanogaster provides a suitable model system for the screening of anti-aging compounds as D. melanogaster and humans have many conserved physiological and biological pathways. In this paper, I propose an algorithm to screen anti-aging compounds using Drosophila melanogaster as a model system.

  2. Hydrodeoxygenation of O-containing polycyclic model compounds using a novel organometallic catalyst-precursor

    Energy Technology Data Exchange (ETDEWEB)

    Kirby, S.R.; Song, C.S.; Schobert, H.H. [Pennsylvania State University, University Park, PA (United States). Dept. of Materials Science and Engineering

    1996-09-05

    Compounds containing oxygen functional groups, especially phenols, are undesirable components of coal-derived liquids. Removal of these compounds from the products of coal liquefaction is required. A beneficial alternative would be the removal of these compounds, or the prevention of their formation, during the liquefaction reaction itself, rather than as a separate processing step. A novel organometallic catalyst precursor containing Co and Mo has been studied as a potential hydrogenation catalyst for coal liquefaction. To ascertain the hydrodeoxygenation activity of this catalyst under liquefaction conditions, model compounds were investigated. Anthrone, 2,6-di-r-btuyl-4-methyl-phenol, dinaphthyl ether and xanthene were reacted in the presence of the Co-Mo catalyst precursor and a precursor containing only Mo over a range of temperatures, providing a comparison of conversions to deoxygenated products. These conversions give an indication of the hydrodeoxygenating abilities of organometallic catalyst precursors within a coal liquefaction system. For example, at 400{degree}C dinaphthyl ether was converted 100% (4.5% O-containing products) in the presence of the Co-Mo organometallic precursor, compared to 76.5% conversion (7.4% O-products) in the presence of the Mo catalyst.

  3. Model organoids provide new research opportunities for ductal pancreatic cancer

    NARCIS (Netherlands)

    Boj, Sylvia F; Hwang, Chang-Il; Baker, Lindsey A; Engle, Dannielle D; Tuveson, David A; Clevers, Hans

    We recently established organoid models from normal and neoplastic murine and human pancreas tissues. These organoids exhibit ductal- and disease stage-specific characteristics and, after orthotopic transplantation, recapitulate the full spectrum of tumor progression. Pancreatic organoid technology

  4. Statistical and RBF NN models : providing forecasts and risk assessment

    OpenAIRE

    Marček, Milan

    2009-01-01

    Forecast accuracy of economic and financial processes is a popular measure for quantifying the risk in decision making. In this paper, we develop forecasting models based on statistical (stochastic) methods, sometimes called hard computing, and on a soft method using granular computing. We consider the accuracy of forecasting models as a measure for risk evaluation. It is found that the risk estimation process based on soft methods is simplified and less critical to the question w...

  5. Spatial arrangement of organic compounds on a model mineral surface: implications for soil organic matter stabilization.

    Science.gov (United States)

    Petridis, Loukas; Ambaye, Haile; Jagadamma, Sindhu; Kilbey, S Michael; Lokitz, Bradley S; Lauter, Valeria; Mayes, Melanie A

    2014-01-01

    The complexity of the mineral-organic carbon interface may influence the extent of stabilization of organic carbon compounds in soils, which is important for global climate futures. The nanoscale structure of a model interface was examined here by depositing films of organic carbon compounds of contrasting chemical character, hydrophilic glucose and amphiphilic stearic acid, onto a soil mineral analogue (Al2O3). Neutron reflectometry, a technique which provides depth-sensitive insight into the organization of the thin films, indicates that glucose molecules reside in a layer between Al2O3 and stearic acid, a result that was verified by water contact angle measurements. Molecular dynamics simulations reveal the thermodynamic driving force behind glucose partitioning on the mineral interface: The entropic penalty of confining the less mobile glucose on the mineral surface is lower than for stearic acid. The fundamental information obtained here helps rationalize how complex arrangements of organic carbon on soil mineral surfaces may arise.

  6. Do Lumped-Parameter Models Provide the Correct Geometrical Damping?

    DEFF Research Database (Denmark)

    Andersen, Lars

    response during excitation and the geometrical damping related to free vibrations of a hexagonal footing. The optimal order of a lumped-parameter model is determined for each degree of freedom, i.e. horizontal and vertical translation as well as torsion and rocking. In particular, the necessity of coupling...... between horizontal sliding and rocking is discussed....

  7. Centralised gaming models: providing optimal gambling behaviour controls

    OpenAIRE

    Griffiths, MD; Wood, RTA

    2009-01-01

    The expansion in the gaming industry and its widening attraction points to the need for ever more verifiable means of controlling problem gambling. Various strategies have been built into casino venue operations to address this, but recently, following a new focus on social responsibility, a group of experts considered the possibilities of a centralised gaming model as a more effective control mechanism for dealing with gambling behaviours.

  8. A Flexible Collaborative Innovation Model for SOA Services Providers

    OpenAIRE

    Santanna-Filho , João ,; Rabelo , Ricardo ,; Pereira-Klen , Alexandra ,

    2015-01-01

    Part 5: Innovation Networks; International audience; Software sector plays a very relevant role in current world economy. One of its characteristics is that they are mostly composed of SMEs. SMEs have been pushed to invest in innovation to keep competitive. Service Oriented Architecture (SOA) is a recent and powerful ICT paradigm for more sustainable business models. A SOA product has many differences when compared to manufacturing sector. Besides that, SOA projects are however very complex, ...

  9. Quest for consistent modelling of statistical decay of the compound nucleus

    Science.gov (United States)

    Banerjee, Tathagata; Nath, S.; Pal, Santanu

    2018-01-01

    A statistical model description of heavy ion induced fusion-fission reactions is presented where shell effects, collective enhancement of level density, tilting away effect of compound nuclear spin and dissipation are included. It is shown that the inclusion of all these effects provides a consistent picture of fission where fission hindrance is required to explain the experimental values of both pre-scission neutron multiplicities and evaporation residue cross-sections in contrast to some of the earlier works where a fission hindrance is required for pre-scission neutrons but a fission enhancement for evaporation residue cross-sections.

  10. Photosynthetic pigments and model compounds studied by pulse radiolysis

    International Nuclear Information System (INIS)

    Jensen, N.-H.

    1980-05-01

    The photosynthetic pigments chlorophyll a and alltrans-β-carotene as well as the quinone model compound duroquinone have been studied in solution by pulse radiolysis combined with time-resolved absorption and resonance Raman spectroscopy. In benzene solution the excited triplet states of the subtrates were produced either directly in the case of duroquinone or by triplet energy transfer from triplet naphthalene in the case of chlorophyll a and β-carotene. All relevant rate constants involved in the reactions of the excited states in benzene were determined, including i) the rate constants for energy transfer from triplet naphthalene to chlorophyll a with k = (3.6+-0.6).10 9 M -1 s -1 and β-carotene with k = (10.7+-1.2).10 9 M -1 s -1 ii) the rate constants of triplet annihilation of chlorophyll a: (1.4+-0.3).10 9 M -1 s -1 , β-carotene: (3.6+-0.4).10 9 M -1 s -1 , duroquinone: (3.0+-0.6).10 9 M -1 s -1 . For β-carotene it is suggested that triplet-triplet annihilation produces the optically forbidden excited 1 Asub(g) state. The first-order components of the triplet decays were strongly dependent upon irradiation dose in the case of naphthalene and duroquinone but apparently only slightly dependent on or independent or irradiation dose in the case of chlorophyll a and β-carotene. Apparent bimolecular rate constants for triplet quenching by radiolytically produced free radicals are determined. The triplet state of duroquinone is quenched by ground state duroquinone with a rate constant of (1.2+-0.3).10 6 M -1 s -1 . The excited triplet state of all-trans-β-carotene has been investigated by time-resolved resonance Raman spectroscopy. Six transient Raman bands at 965 cm -1 , 1009 cm -1 , 1125 cm -1 , 1188 cm -1 , 1236 cm -1 and 1496 cm -1 were observed. The spectra suggest that the C = C band order is decreased and that the molecule may be substantially twisted, presumably at the 15,15 1 band, in the triplet state. The radical anion of chlorophyll a with

  11. Global emissions and models of photochemically active compounds

    International Nuclear Information System (INIS)

    Penner, J.E.; Atherton, C.S.; Graedel, T.E.

    1993-01-01

    Anthropogenic emissions from industrial activity, fossil fuel combustion, and biomass burning are now known to be large enough (relative to natural sources) to perturb the chemistry of vast regions of the troposphere. A goal of the IGAC Global Emissions Inventory Activity (GEIA) is to provide authoritative and reliable emissions inventories on a 1 degree x 1 degree grid. When combined with atmospheric photochemical models, these high quality emissions inventories may be used to predict the concentrations of major photochemical products. Comparison of model results with measurements of pertinent species allows us to understand whether there are major shortcomings in our understanding of tropospheric photochemistry, the budgets and transport of trace species, and their effects in the atmosphere. Through this activity, we are building the capability to make confident predictions of the future consequences of anthropogenic emissions. This paper compares IGAC recommended emissions inventories for reactive nitrogen and sulfur dioxide to those that have been in use previously. We also present results from the three-dimensional LLNL atmospheric chemistry model that show how emissions of anthropogenic nitrogen oxides might potentially affect tropospheric ozone and OH concentrations and how emissions of anthropogenic sulfur increase sulfate aerosol loadings

  12. Testing antidepressant compounds in a neuropsychological model of drug action

    NARCIS (Netherlands)

    Cerit, Hilal

    2015-01-01

    Although much research effort has been put into the development of new antidepressant drugs, the process of developing a drug often fails at the stage of large randomized controlled trials (RCTs) in which an initially promising compound appears to lack efficacy after all. Several experimental

  13. Chemical Reductive Transformations of Synthetic Organic Compounds. Probe Compound Studies and Mechanistic Modeling

    National Research Council Canada - National Science Library

    Peyton, Gary

    2001-01-01

    .... A kinetic model that was previously developed to describe the results of batch AOP treatment by H2O2/UV did not give satisfactory predictive results obtained when extended to describe flow experiments...

  14. Evaluating a nurse-led model for providing neonatal care.

    Science.gov (United States)

    2004-07-01

    The paper presents an overview of a multi-dimensional, prospective, comparative 5-year audit of the quality of the neonatal care provided by a maternity unit in the UK delivering 2000 babies a year, where all neonatal care after 1995 was provided by advanced neonatal nurse practitioners, in relation to that provided by a range of other medically staffed comparator units. The audit includes 11 separate comparative studies supervised by a panel of independent external advisors. Data on intrapartum and neonatal mortality is reported. A review of resuscitation at birth, and a two-tier confidential inquiry into sentinel events in six units were carried out. The reliability of the routine predischarge neonatal examination was studied and, in particular, the recognition of congenital heart disease. A review of the quality of postdischarge letters was undertaken alongside an interview survey to elicit parental views on care provision. An audit of all hospital readmissions within 28 days of birth is reported. Other areas of study include management of staff stress, perceived adequacy of the training of nurse practitioners coming into post, and an assessment of unit costs. Intrapartum and neonatal death among women with a singleton pregnancy originally booked for delivery in Ashington fell 39% between 1991-1995 and 1996-2000 (5.12 vs. 3.11 deaths per 1000 births); the decline for the whole region was 27% (4.10 vs. 2.99). By all other indicators the quality of care in the nurse-managed unit was as good as, or better than, that in the medically staffed comparator units. An appropriately trained, stable team with a store of experience can deliver cot-side care of a higher quality than staff rostered to this task for a few months to gain experience, and this is probably more important than their medical or nursing background. Factors limiting the on-site availability of medical staff with paediatric expertise do not need to dictate the future disposition of maternity services.

  15. Do Cochrane reviews provide a good model for social science?

    DEFF Research Database (Denmark)

    Konnerup, Merete; Kongsted, Hans Christian

    2012-01-01

    Formalised research synthesis to underpin evidence-based policy and practice has become increasingly important in areas of public policy. In this paper we discuss whether the Cochrane standard for systematic reviews of healthcare interventions is appropriate for social research. We examine...... the formal criteria of the Cochrane Collaboration for including particular study designs and search the Cochrane Library to provide quantitative evidence on the de facto standard of actual Cochrane reviews. By identifying the sample of Cochrane reviews that consider observational designs, we are able...... to conclude that the majority of reviews appears limited to considering randomised controlled trials only. Because recent studies have delineated conditions for observational studies in social research to produce valid evidence, we argue that an inclusive approach is essential for truly evidence-based policy...

  16. Modelling of the Kinetics of Sulfure Compounds in Desulfurisation Processes Based on Industry Data of Plant

    Directory of Open Access Journals (Sweden)

    Krivtcova Nadezhda

    2016-01-01

    Full Text Available Modelling of sulfur compounds kinetics was performed, including kinetics of benzothiophene and dibenzothiophene homologues. Modelling is based on experimental data obtained from monitoring of industrial hydrotreating set. Obtained results include kinetic parameters of reactions.

  17. Modelling of the Kinetics of Sulfure Compounds in Desulfurisation Processes Based on Industry Data of Plant

    OpenAIRE

    Krivtsova, Nadezhda Igorevna; Tataurshikov, A.; Kotkova, Elena

    2016-01-01

    Modelling of sulfur compounds kinetics was performed, including kinetics of benzothiophene and dibenzothiophene homologues. Modelling is based on experimental data obtained from monitoring of industrial hydrotreating set. Obtained results include kinetic parameters of reactions.

  18. Optimum Settings for a Compound Parabolic Concentrator with Wings Providing Increased Duration of Effective Temperature for Solar-Driven Systems: A Case Study for Tokyo

    Directory of Open Access Journals (Sweden)

    Muhammad Umair

    2013-12-01

    Full Text Available We designed a compound parabolic concentrator (CPC with wings angled toward the east and west. Normally, solar collectors are straight, facing south, and the effective temperature is only achieved for a short period of time at midday. In the proposed design, the collector is divided into three parts, with the ends angled and tilted at different orientations. The objective was to increase the duration of the effective temperature period by capturing the maximum solar energy in the morning and afternoon without tracking by the collector. A simulation model was developed to evaluate the performance of the proposed CPC. The tilt and bending angles of the CPC wings were optimized for year-round operation in Tokyo, Japan. A 35° tilt for the south-facing central part of the CPC and a 45° tilt for the wings with 50° angles toward the east and west were found to be optimal. Analyses were conducted at these optimum settings with temperatures of 70, 80, and 90 °C as minimum requirements. The effective duration increased by up to 2 h in the winter and up to 2.53 h in the summer using the proposed CPC. The proposed CPC will improve the efficiency of solar-driven systems by providing useful heat for longer periods of time with the same collector length and without the need for tracking.

  19. Activity Prediction of Schiff Base Compounds using Improved QSAR Models of Cinnamaldehyde Analogues and Derivatives

    Directory of Open Access Journals (Sweden)

    Hui Wang

    2015-10-01

    Full Text Available In past work, QSAR (quantitative structure-activity relationship models of cinnamaldehyde analogues and derivatives (CADs have been used to predict the activities of new chemicals based on their mass concentrations, but these approaches are not without shortcomings. Therefore, molar concentrations were used instead of mass concentrations to determine antifungal activity. New QSAR models of CADs against Aspergillus niger and Penicillium citrinum were established, and the molecular design of new CADs was performed. The antifungal properties of the designed CADs were tested, and the experimental Log AR values were in agreement with the predicted Log AR values. The results indicate that the improved QSAR models are more reliable and can be effectively used for CADs molecular design and prediction of the activity of CADs. These findings provide new insight into the development and utilization of cinnamaldehyde compounds.

  20. Priming of plant resistance by natural compounds. Hexanoic acid as a model

    Directory of Open Access Journals (Sweden)

    Paz eAranega Bou

    2014-10-01

    Full Text Available Some alternative control strategies of currently emerging plant diseases are based on the use of resistance inducers. This review highlights the recent advances made in the characterization of natural compounds that induce resistance by a priming mechanism. These include vitamins, chitosans, oligogalacturonides, volatile organic compounds, azelaic and pipecolic acid, among others. Overall, other than providing novel disease control strategies that meet environmental regulations, natural priming agents are valuable tools to help unravel the complex mechanisms underlying the induced resistance phenomenon. The data presented in this review reflect the novel contributions made from studying these natural plant inducers, with special emphasis placed on hexanoic acid (Hx, proposed herein as a model tool for this research field. Hx is a potent natural priming agent of proven efficiency in a wide range of host plants and pathogens. It can early activate broad-spectrum defenses by inducing callose deposition and the SA and JA pathways. Later it can prime pathogen-specific responses according to the pathogen’s lifestyle. Interestingly, Hx primes redox-related genes to produce an anti-oxidant protective effect, which might be critical for limiting the infection of necrotrophs. Our Hx-induced resistance (Hx-IR findings also strongly suggest that it is an attractive tool for the molecular characterization of the plant alarmed state, with the added advantage of it being a natural compound.

  1. Investigating actinide compounds within a hybrid MCSCF-DFT model

    International Nuclear Information System (INIS)

    Fromager, E.; Jensen, H.J.A.; Wahlin, P.; Real, F.; Wahlgren, U.

    2007-01-01

    Complete text of publication follows: Investigations of actinide chemistry with quantum chemical methods still remain a complicated task since it requires an accurate and efficient treatment of the environment (crystal or solvent) as well as relativistic and electron correlation effects. Concerning the latter, the current correlated methods, based on either Density-Functional Theory (DFT) or Wave-Function Theory (WFT), have their advantages and drawbacks. On the one hand, Kohn-Sham DFT (KS-DFT) calculates the dynamic correlation quite accurately and at a fairly low computational cost. However, it does not treat adequately the static correlation, which is significant in some actinide compounds because of the near-degeneracy of the 5f orbitals: a first example is the bent geometry obtained in KS-DFT(B3LYP) for the neptunyl ion NpO 2 3+ , which is found to be linear within a Multi-Configurational Self-Consistent Field (MCSCF) model [1]. A second one is the stable and bent geometry obtained in KS-DFT(B3LYP) for the plutonyl ion PuO 2 4+ , which disintegrates at the MCSCF level [1]. On the other hand, WFT can describe the static correlation, using for example a MCSCF model, but then an important part of the dynamic correlation has to be neglected. This can be recovered with perturbation-theory based methods like for example CASPT2 or NEVPT2, but their computational complexity prevents large scale calculations. It is therefore of great interest to develop a hybrid MCSCF-DFT model which combines the best of both WFT and DFT approaches. The merge of WFT and DFT can be achieved by splitting the two-electron interaction into long-range and short-range parts [2]. The long-range part is then treated by WFT and the short-range part by DFT. We use the so-called 'erf' long-range interaction erf(μr 12 )/r 12 , which is based on the standard error function, and where μ is a free parameter which controls the long/short-range decomposition. The newly proposed recipe for the

  2. Thermal Decomposition Mechanisms of Lignin Model Compounds: From Phenol to Vanillin

    Science.gov (United States)

    Scheer, Adam Michael

    products are directly and selectively detected. A number of these products are the lignin model compounds listed above, providing a direct link between the model compound studies and the pyrolysis of actual biomass.

  3. New Linear Partitioning Models Based on Experimental Water: Supercritical CO2 Partitioning Data of Selected Organic Compounds.

    Science.gov (United States)

    Burant, Aniela; Thompson, Christopher; Lowry, Gregory V; Karamalidis, Athanasios K

    2016-05-17

    Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch-reactor system with dual spectroscopic detectors: a near-infrared spectrometer for measuring the organic analyte in the CO2 phase and a UV detector for quantifying the analyte in the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly parameter linear free-energy relationship and to develop five new linear free-energy relationships for predicting water-sc-CO2 partitioning coefficients. A total of four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than does the model built for the entire data set.

  4. Selecting a Response in Task Switching: Testing a Model of Compound Cue Retrieval

    Science.gov (United States)

    Schneider, Darryl W.; Logan, Gordon D.

    2009-01-01

    How can a task-appropriate response be selected for an ambiguous target stimulus in task-switching situations? One answer is to use compound cue retrieval, whereby stimuli serve as joint retrieval cues to select a response from long-term memory. In the present study, the authors tested how well a model of compound cue retrieval could account for a…

  5. Development of corresponding states model for estimation of the surface tension of chemical compounds

    DEFF Research Database (Denmark)

    Gharagheizi, Farhad; Eslamimanesh, Ali; Sattari, Mehdi

    2013-01-01

    include critical temperature or temperature/critical volume/acentric factor/critical pressure/reduced temperature/reduced normal boiling point temperature/molecular weight of the compounds. Around 1,300 surface tension data of 118 random compounds are used for developing the first model (a four...

  6. Quark compound bag (QCB) model and nucleon-nucleon interaction

    International Nuclear Information System (INIS)

    Simonov, Yu.A.

    1983-01-01

    Quark degrees of freedom are treated in the NN system in the framework of the QCB model. The resulting QCB potential is in agreement with experimental data. P-matrix analysis inherent to the QCB model is discussed in detail. Applications of the QCB model are given including the weak NN interaction

  7. Advanced Model Compounds for Understanding Acid-Catalyzed Lignin Depolymerization: Identification of Renewable Aromatics and a Lignin-Derived Solvent.

    Science.gov (United States)

    Lahive, Ciaran W; Deuss, Peter J; Lancefield, Christopher S; Sun, Zhuohua; Cordes, David B; Young, Claire M; Tran, Fanny; Slawin, Alexandra M Z; de Vries, Johannes G; Kamer, Paul C J; Westwood, Nicholas J; Barta, Katalin

    2016-07-20

    The development of fundamentally new approaches for lignin depolymerization is challenged by the complexity of this aromatic biopolymer. While overly simplified model compounds often lack relevance to the chemistry of lignin, the direct use of lignin streams poses significant analytical challenges to methodology development. Ideally, new methods should be tested on model compounds that are complex enough to mirror the structural diversity in lignin but still of sufficiently low molecular weight to enable facile analysis. In this contribution, we present a new class of advanced (β-O-4)-(β-5) dilinkage models that are highly realistic representations of a lignin fragment. Together with selected β-O-4, β-5, and β-β structures, these compounds provide a detailed understanding of the reactivity of various types of lignin linkages in acid catalysis in conjunction with stabilization of reactive intermediates using ethylene glycol. The use of these new models has allowed for identification of novel reaction pathways and intermediates and led to the characterization of new dimeric products in subsequent lignin depolymerization studies. The excellent correlation between model and lignin experiments highlights the relevance of this new class of model compounds for broader use in catalysis studies. Only by understanding the reactivity of the linkages in lignin at this level of detail can fully optimized lignin depolymerization strategies be developed.

  8. A Study on the Use of Compound and Extracted Models in the High Frequency Electromagnetic Exposure Assessment

    Directory of Open Access Journals (Sweden)

    Mario Cvetković

    2017-01-01

    Full Text Available The paper presents the numerical results for the induced electric field in the various models of the human eye and the head. The comparison between the extracted or the single organ models and the compound organ models placed inside realistic head models obtained from the magnetic resonance imaging scans is presented. The numerical results for several frequencies and polarizations of the incident electromagnetic (EM plane wave are obtained using the hybrid finite element method/boundary element method (FEM/BEM formulation and the surface integral equation (SIE based formulation featuring the use of method of moments, respectively. Although some previous analysis showed the similar distribution of the induced electric field along the pupillary axis obtained in both eye models, this study showed this not to be the case in general. The analysis showed that the compound eye model is much more suitable when taking into account the polarization of the incident EM wave. The numerical results for the brain models showed much better agreement in the maximum values and distributions of the induced surface field between detailed models, while homogeneous brain model showed better agreement with the compound model in the distribution along selected sagittal axis points. The analysis could provide some helpful insights when carrying out the dosimetric analysis of the human eye and the head/brain exposed to high frequency EM radiation.

  9. A Signal Detection Model of Compound Decision Tasks

    Science.gov (United States)

    2006-12-01

    strict isolation (for many examples of such models see Egan, 1975; Macmillan & Creelman , 1991). The result has been twofold: A rich corpus of decision...Macmillan & Creelman , 1991). It is important to point out that SDT models are primarily decision models. They specify the rules and procedures for how...Broadbent, 1958; Macmillan & Creelman , 1991; Nolte & Jaarsma, 1967; Swensson & Judy, 1981; Tanner & Norman, 1954). To better understand how these two

  10. A Temperature-Dependent Hysteresis Model for Relaxor Ferroelectric Compounds

    National Research Council Canada - National Science Library

    Raye, Julie K; Smith, Ralph C

    2004-01-01

    This paper summarizes the development of a homogenized free energy model which characterizes the temperature-dependent hysteresis and constitutive nonlinearities inherent to relaxor ferroelectric materials...

  11. Identifying developmental vascular disruptor compounds using a predictive signature and alternative toxicity models

    Science.gov (United States)

    Identifying Developmental Vascular Disruptor Compounds Using a Predictive Signature and Alternative Toxicity Models Presenting Author: Tamara Tal Affiliation: U.S. EPA/ORD/ISTD, RTP, NC, USA Chemically induced vascular toxicity during embryonic development can result in a wide...

  12. Hydrodeoxygenation of mono- and dimeric lignin model compounds on noble metal catalysts

    NARCIS (Netherlands)

    Guvenatam, Burcu; Kursun, Osman; Heeres, Hero; Pidko, Evgeny A.; Hensen, Emiel J. M.

    2014-01-01

    The influence of reaction conditions (temperature, acidity) on the catalytic performance of supported Pt, Pd and Ru catalysts for the aqueous phase hydrodeoxygenation (HDO) of lignin model compounds was systematically investigated. Phenol conversion proceeds via hydrogenation of the aromatic ring

  13. Consideration of the Verleur model of far-infrared spectroscopy of ternary compounds

    International Nuclear Information System (INIS)

    Robouch, B. V.; Kisiel, A.; Sheregii, E. M.

    2001-01-01

    The clustering model proposed by Verleur and Barker [Phys. Rev. 149, 715 (1966)] to interpret far infrared data for face-centered-cubic ternary compounds is critically analyzed. It is shown that their approach, satisfactory for fitting some ternary compound spectral curves, is too restricted by its one-parameter β model to be able to describe preferences (with respect to a random distribution case) for the five tetrahedron configurations

  14. Modeling of RO/NF membrane rejections of PhACs and organic compounds: a statistical analysis

    Directory of Open Access Journals (Sweden)

    G. Amy

    2008-07-01

    Full Text Available Rejections of pharmaceutical compounds (Ibuprofen, Diclofenac, Clofibric acid, Naproxen, Primidone, Phenacetin and organic compounds (Dichloroacetic acid, Trichloroacetic acid, Chloroform, Bromoform, Trichloroethene, Perchloroethene, Carbontetrachloride, Carbontetrabromide by NF (Filmtec, Saehan and RO (Filmtec, Saehan, Toray, Koch membranes were studied. Chloroform presented the lowest rejection due to small molar volume, equivalent width and length. Diclofenac and Primidone showed high rejections related to high molar volume and length. Dichloroacetic acid and Trichloroacetic acid presented good rejections caused by charge exclusion instead of steric hindrance mechanism influencing rejection. Bromoform and Trichloroethene showed low rejections due to small length and equivalent width. Carbontetrabromide, Perchloroethene and Carbontetrachloride with higher equivalent width than BF and TCE presented better rejections. A qualitative analysis of variables using Principal Component Analysis was successfully implemented for reduction of physical-chemical compound properties that influence membrane rejection of PhACs and organic compounds. Properties such as dipole moment, molar volume, hydrophobicity/hydrophilicity, molecular length and equivalent width were found to be important descriptors for simulation of membrane rejection. For membranes used in the experiments, we may conclude that charge repulsion was an important mechanism of rejection for ionic compounds. After analysis with Multiple Linear Regression, we also may conclude that membrane rejection of neutral compounds was well predicted by molar volume, length, equivalent width, hydrophobicity/hydrophilicity and dipole moment. Molecular weight was a poor descriptor variable for rejection modelling. We were able to provide acceptable statistical significance for important results.

  15. A modeling approach for compounds affecting body composition.

    Science.gov (United States)

    Gennemark, Peter; Jansson-Löfmark, Rasmus; Hyberg, Gina; Wigstrand, Maria; Kakol-Palm, Dorota; Håkansson, Pernilla; Hovdal, Daniel; Brodin, Peter; Fritsch-Fredin, Maria; Antonsson, Madeleine; Ploj, Karolina; Gabrielsson, Johan

    2013-12-01

    Body composition and body mass are pivotal clinical endpoints in studies of welfare diseases. We present a combined effort of established and new mathematical models based on rigorous monitoring of energy intake (EI) and body mass in mice. Specifically, we parameterize a mechanistic turnover model based on the law of energy conservation coupled to a drug mechanism model. Key model variables are fat-free mass (FFM) and fat mass (FM), governed by EI and energy expenditure (EE). An empirical Forbes curve relating FFM to FM was derived experimentally for female C57BL/6 mice. The Forbes curve differs from a previously reported curve for male C57BL/6 mice, and we thoroughly analyse how the choice of Forbes curve impacts model predictions. The drug mechanism function acts on EI or EE, or both. Drug mechanism parameters (two to three parameters) and system parameters (up to six free parameters) could be estimated with good precision (coefficients of variation typically mass and FM changes at different drug provocations using a similar model for man. Surprisingly, model simulations indicate that an increase in EI (e.g. 10 %) was more efficient than an equal lowering of EI. Also, the relative change in body mass and FM is greater in man than in mouse at the same relative change in either EI or EE. We acknowledge that this assumes the same drug mechanism impact across the two species. A set of recommendations regarding the Forbes curve, vehicle control groups, dual action on EI and loss, and translational aspects are discussed. This quantitative approach significantly improves data interpretation, disease system understanding, safety assessment and translation across species.

  16. Multivariate characterisation and quantitative structure-property relationship modelling of nitroaromatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Joensson, S. [Man-Technology-Environment Research Centre, Department of Natural Sciences, Orebro University, 701 82 Orebro (Sweden)], E-mail: sofie.jonsson@nat.oru.se; Eriksson, L.A. [Department of Natural Sciences and Orebro Life Science Center, Orebro University, 701 82 Orebro (Sweden); Bavel, B. van [Man-Technology-Environment Research Centre, Department of Natural Sciences, Orebro University, 701 82 Orebro (Sweden)

    2008-07-28

    A multivariate model to characterise nitroaromatics and related compounds based on molecular descriptors was calculated. Descriptors were collected from literature and through empirical, semi-empirical and density functional theory-based calculations. Principal components were used to describe the distribution of the compounds in a multidimensional space. Four components described 76% of the variation in the dataset. PC1 separated the compounds due to molecular weight, PC2 separated the different isomers, PC3 arranged the compounds according to different functional groups such as nitrobenzoic acids, nitrobenzenes, nitrotoluenes and nitroesters and PC4 differentiated the compounds containing chlorine from other compounds. Quantitative structure-property relationship models were calculated using partial least squares (PLS) projection to latent structures to predict gas chromatographic (GC) retention times and the distribution between the water phase and air using solid-phase microextraction (SPME). GC retention time was found to be dependent on the presence of polar amine groups, electronic descriptors including highest occupied molecular orbital, dipole moments and the melting point. The model of GC retention time was good, but the precision was not precise enough for practical use. An important environmental parameter was measured using SPME, the distribution between headspace (air) and the water phase. This parameter was mainly dependent on Henry's law constant, vapour pressure, log P, content of hydroxyl groups and atmospheric OH rate constant. The predictive capacity of the model substantially improved when recalculating a model using these five descriptors only.

  17. Reaction pathways of model compounds of biomass-derived oxygenates on Fe/Ni bimetallic surfaces

    Science.gov (United States)

    Yu, Weiting; Chen, Jingguang G.

    2015-10-01

    Controlling the activity and selectivity of converting biomass-derivatives to fuels and valuable chemicals is critical for the utilization of biomass feedstocks. There are primarily three classes of non-food competing biomass, cellulose, hemicellulose and lignin. In the current work, glycolaldehyde, furfural and acetaldehyde are studied as model compounds of the three classes of biomass-derivatives. Monometallic Ni(111) and monolayer (ML) Fe/Ni(111) bimetallic surfaces are studied for the reaction pathways of the three biomass surrogates. The ML Fe/Ni(111) surface is identified as an efficient surface for the conversion of biomass-derivatives from the combined results of density functional theory (DFT) calculations and temperature programmed desorption (TPD) experiments. A correlation is also established between the optimized adsorption geometry and experimental reaction pathways. These results should provide helpful insights in catalyst design for the upgrading and conversion of biomass.

  18. A computational study of pyrolysis reactions of lignin model compounds

    Science.gov (United States)

    Thomas Elder

    2010-01-01

    Enthalpies of reaction for the initial steps in the pyrolysis of lignin have been evaluated at the CBS-4m level of theory using fully substituted b-O-4 dilignols. Values for competing unimolecular decomposition reactions are consistent with results previously published for phenethyl phenyl ether models, but with lowered selectivity. Chain propagating reactions of free...

  19. Molecular modeling of human neutral sphingomyelinase provides insight into its molecular interactions.

    Science.gov (United States)

    Dinesh; Goswami, Angshumala; Suresh, Panneer Selvam; Thirunavukkarasu, Chinnasamy; Weiergräber, Oliver H; Kumar, Muthuvel Suresh

    2011-01-01

    The neutral sphingomyelinase (N-SMase) is considered a major candidate for mediating the stress-induced production of ceramide, and it plays an important role in cell-cycle arrest, apoptosis, inflammation, and eukaryotic stress responses. Recent studies have identified a small region at the very N-terminus of the 55 kDa tumour necrosis factor receptor (TNF-R55), designated the neutral sphingomyelinase activating domain (NSD) that is responsible for the TNF-induced activation of N-SMase. There is no direct association between TNF-R55 NSD and N-SMase; instead, a protein named factor associated with N-SMase activation (FAN) has been reported to couple the TNF-R55 NSD to N-SMase. Since the three-dimensional fold of N-SMase is still unknown, we have modeled the structure using the protein fold recognition and threading method. Moreover, we propose models for the TNF-R55 NSD as well as the FAN protein in order to study the structural basis of N-SMase activation and regulation. Protein-protein interaction studies suggest that FAN is crucially involved in mediating TNF-induced activation of the N-SMase pathway, which in turn regulates mitogenic and proinflammatory responses. Inhibition of N-SMase may lead to reduction of ceramide levels and hence may provide a novel therapeutic strategy for inflammation and autoimmune diseases. Molecular dynamics (MD) simulations were performed to check the stability of the predicted model and protein-protein complex; indeed, stable RMS deviations were obtained throughout the simulation. Furthermore, in silico docking of low molecular mass ligands into the active site of N-SMase suggests that His135, Glu48, Asp177, and Asn179 residues play crucial roles in this interaction. Based on our results, these ligands are proposed to be potent and selective N-SMase inhibitors, which may ultimately prove useful as lead compounds for drug development.

  20. Some information needs for air quality modeling. [Environmental effects of sulfur compounds

    Energy Technology Data Exchange (ETDEWEB)

    Hill, F B

    1975-09-01

    The following topics were considered at the workshop: perturbation of the natural sulfur cycle by human activity; ecosystem responses to a given environmental dose of sulfur compounds; movement of sulfur compounds within the atmosphere; air quality models; contribution of biogenic sulfur compounds to atmospheric burden of sulfur; production of acid rain from sulfur dioxide; meteorological processes; and rates of oxidation of SO/sub 2/ via direct photo-oxidation, oxidation resulting from photo-induced free radical chemistry, and catalytic oxidation in cloud droplets and on dry particles. (HLW)

  1. Modelling uptake into roots and subsequent translocation of neutral and ionisable organic compounds

    DEFF Research Database (Denmark)

    Trapp, Stefan

    2000-01-01

    A study on uptake of neutral and dissociating organic compounds from soil solution into roots, and their subsequent translocation, was undertaken using model simulations. The model approach combines the processes of lipophilic sorption, electrochemical interactions, ion trap, advection in xylem...... and dilution by growth. It needs as input data, apart fromplant properties, log KOW, pKa and the valency number of the compound, and pH and chemical concentration in the soil solution. Equilibrium and dynamic (steady-state) models were tested against measured data from several authors, including non...

  2. Modeling Human Exposure Levels to Airborne Volatile Organic Compounds by the Hebei Spirit Oil Spill

    OpenAIRE

    Kim, Jong Ho; Kwak, Byoung Kyu; Ha, Mina; Cheong, Hae-Kwan; Yi, Jongheop

    2012-01-01

    Objectives The goal was to model and quantify the atmospheric concentrations of volatile organic compounds (VOCs) as the result of the Hebei Spirit oil spill, and to predict whether the exposure levels were abnormally high or not. Methods We developed a model for calculating the airborne concentration of VOCs that are produced in an oil spill accident. The model was applied to a practical situation, namely the Hebei Spirit oil spill. The accuracy of the model was verified by comparing the res...

  3. Mathematical modeling of atmospheric fine particle-associated primary organic compound concentrations

    Science.gov (United States)

    Rogge, Wolfgang F.; Hildemann, Lynn M.; Mazurek, Monica A.; Cass, Glen R.; Simoneit, Bernd R. T.

    1996-08-01

    An atmospheric transport model has been used to explore the relationship between source emissions and ambient air quality for individual particle phase organic compounds present in primary aerosol source emissions. An inventory of fine particulate organic compound emissions was assembled for the Los Angeles area in the year 1982. Sources characterized included noncatalyst- and catalyst-equipped autos, diesel trucks, paved road dust, tire wear, brake lining dust, meat cooking operations, industrial oil-fired boilers, roofing tar pots, natural gas combustion in residential homes, cigarette smoke, fireplaces burning oak and pine wood, and plant leaf abrasion products. These primary fine particle source emissions were supplied to a computer-based model that simulates atmospheric transport, dispersion, and dry deposition based on the time series of hourly wind observations and mixing depths. Monthly average fine particle organic compound concentrations that would prevail if the primary organic aerosol were transported without chemical reaction were computed for more than 100 organic compounds within an 80 km × 80 km modeling area centered over Los Angeles. The monthly average compound concentrations predicted by the transport model were compared to atmospheric measurements made at monitoring sites within the study area during 1982. The predicted seasonal variation and absolute values of the concentrations of the more stable compounds are found to be in reasonable agreement with the ambient observations. While model predictions for the higher molecular weight polycyclic aromatic hydrocarbons (PAH) are in agreement with ambient observations, lower molecular weight PAH show much higher predicted than measured atmospheric concentrations in the particle phase, indicating atmospheric decay by chemical reactions or evaporation from the particle phase. The atmospheric concentrations of dicarboxylic acids and aromatic polycarboxylic acids greatly exceed the contributions that

  4. Effects of electric current upon catalytic steam reforming of biomass gasification tar model compounds to syngas

    International Nuclear Information System (INIS)

    Tao, Jun; Lu, Qiang; Dong, Changqing; Du, Xiaoze; Dahlquist, Erik

    2015-01-01

    Highlights: • ECR technique was proposed to convert biomass gasification tar model compounds. • Electric current enhanced the reforming efficiency remarkably. • The highest toluene conversion reached 99.9%. • Ni–CeO 2 /γ-Al 2 O 3 exhibited good stability during the ECR performance. - Abstract: Electrochemical catalytic reforming (ECR) technique, known as electric current enhanced catalytic reforming technique, was proposed to convert the biomass gasification tar into syngas. In this study, Ni–CeO 2 /γ-Al 2 O 3 catalyst was prepared, and toluene was employed as the major feedstock for ECR experiments using a fixed-bed lab-scale setup where thermal electrons could be generated and provided to the catalyst. Several factors, including the electric current intensity, reaction temperature and steam/carbon (S/C) ratio, were investigated to reveal their effects on the conversion of toluene as well as the composition of the gas products. Moreover, toluene, two other tar model compounds (benzene and 1-methylnaphthalene) and real tar (tar-containing wastewater) were subjected to the long period catalytic stability tests. All the used catalysts were analyzed to determine their carbon contents. The results indicated that the presence of electric current enhanced the catalytic performance remarkably. The toluene conversion reached 99.9% under the electric current of 4 A, catalytic temperature of 800 °C and S/C ratio of 3. Stable conversion performances of benzene, 1-methylnaphthalene and tar-containing wastewater were also observed in the ECR process. H 2 and CO were the major gas products, while CO 2 and CH 4 were the minor ones. Due to the promising capability, the ECR technique deserves further investigation and application for efficient tar conversion

  5. The Dangling model in the construction of compound sentences with regard to verb tenses

    Directory of Open Access Journals (Sweden)

    Mahmoud Mehravaran

    2016-02-01

    the mistakes of some of the grammars. This research project has for the first time introduced constructive models of compound sentences in a comprehensive research taking in to account the tense of the verbs. The primary question in this research project is which kind of sentences can be considered as compound and what is the constructive of such a sentence? When defining a compound sentences, grammarians either shave the same beliefs or differ in their ideas. But all grammarians agree to the fact that a compound sentences has more than one verb. Different definitions are due to different criteria adapted in constructing a compound sentences. To construct a noun, and adjective, a verb and a sentence we should take similar and precise criteria to our consideration. In the grammatical units of noun, adjectives, and verbs construction means connecting two or more parts that can convey one similar meaning and its parts are dependent upon one another.  In the construction of compound sentences there must be the same criteria so that its applications can be truly recognized and identified just like the previously mentioned grammatical units. The first step to arrive at a criterion in defining and identifying compound sentences, is to separate this discussion from connective sentences that are relate to each other with connectives are called connective sentences. But sentences which are constructed with dependent making connectives and their parts are dependent upon one another are called compound sentences. Therefore the signs of compound sentences with regard to constructions and the meaning of criterion are as follows: 1 They have more than one verb. 2 The consistence of two or more dependent phrases. 3 Phrases construct a complete sentences all together and convey one similar message. 4 One of the phrases is the main clause and the other one is the subordinate one. 5 The phrases or subordinate clauses can be related to one of the major parts and they can take a

  6. The Dangling model in the construction of compound sentences with regard to verb tenses

    Directory of Open Access Journals (Sweden)

    Mahmoud Mehravaran

    2016-01-01

    the mistakes of some of the grammars. This research project has for the first time introduced constructive models of compound sentences in a comprehensive research taking in to account the tense of the verbs. The primary question in this research project is which kind of sentences can be considered as compound and what is the constructive of such a sentence? When defining a compound sentences, grammarians either shave the same beliefs or differ in their ideas. But all grammarians agree to the fact that a compound sentences has more than one verb. Different definitions are due to different criteria adapted in constructing a compound sentences. To construct a noun, and adjective, a verb and a sentence we should take similar and precise criteria to our consideration. In the grammatical units of noun, adjectives, and verbs construction means connecting two or more parts that can convey one similar meaning and its parts are dependent upon one another.  In the construction of compound sentences there must be the same criteria so that its applications can be truly recognized and identified just like the previously mentioned grammatical units. The first step to arrive at a criterion in defining and identifying compound sentences, is to separate this discussion from connective sentences that are relate to each other with connectives are called connective sentences. But sentences which are constructed with dependent making connectives and their parts are dependent upon one another are called compound sentences. Therefore the signs of compound sentences with regard to constructions and the meaning of criterion are as follows: 1 They have more than one verb. 2 The consistence of two or more dependent phrases. 3 Phrases construct a complete sentences all together and convey one similar message. 4 One of the phrases is the main clause and the other one is the subordinate one. 5 The phrases or subordinate clauses can be related to one of the major parts and they can take a

  7. The influence of model resolution on ozone in industrial volatile organic compound plumes.

    Science.gov (United States)

    Henderson, Barron H; Jeffries, Harvey E; Kim, Byeong-Uk; Vizuete, William G

    2010-09-01

    Regions with concentrated petrochemical industrial activity (e.g., Houston or Baton Rouge) frequently experience large, localized releases of volatile organic compounds (VOCs). Aircraft measurements suggest these released VOCs create plumes with ozone (O3) production rates 2-5 times higher than typical urban conditions. Modeling studies found that simulating high O3 productions requires superfine (1-km) horizontal grid cell size. Compared with fine modeling (4-kmin), the superfine resolution increases the peak O3 concentration by as much as 46%. To understand this drastic O3 change, this study quantifies model processes for O3 and "odd oxygen" (Ox) in both resolutions. For the entire plume, the superfine resolution increases the maximum O3 concentration 3% but only decreases the maximum Ox concentration 0.2%. The two grid sizes produce approximately equal Ox mass but by different reaction pathways. Derived sensitivity to oxides of nitrogen (NOx) and VOC emissions suggests resolution-specific sensitivity to NOx and VOC emissions. Different sensitivity to emissions will result in different O3 responses to subsequently encountered emissions (within the city or downwind). Sensitivity of O3 to emission changes also results in different simulated O3 responses to the same control strategies. Sensitivity of O3 to NOx and VOC emission changes is attributed to finer resolved Eulerian grid and finer resolved NOx emissions. Urban NOx concentration gradients are often caused by roadway mobile sources that would not typically be addressed with Plume-in-Grid models. This study shows that grid cell size (an artifact of modeling) influences simulated control strategies and could bias regulatory decisions. Understanding the dynamics of VOC plume dependence on grid size is the first step toward providing more detailed guidance for resolution. These results underscore VOC and NOx resolution interdependencies best addressed by finer resolution. On the basis of these results, the

  8. Determination of the n-octanol/water partition coefficients of weakly ionizable basic compounds by reversed-phase high-performance liquid chromatography with neutral model compounds.

    Science.gov (United States)

    Liang, Chao; Han, Shu-ying; Qiao, Jun-qin; Lian, Hong-zhen; Ge, Xin

    2014-11-01

    A strategy to utilize neutral model compounds for lipophilicity measurement of ionizable basic compounds by reversed-phase high-performance liquid chromatography is proposed in this paper. The applicability of the novel protocol was justified by theoretical derivation. Meanwhile, the linear relationships between logarithm of apparent n-octanol/water partition coefficients (logKow '') and logarithm of retention factors corresponding to the 100% aqueous fraction of mobile phase (logkw ) were established for a basic training set, a neutral training set and a mixed training set of these two. As proved in theory, the good linearity and external validation results indicated that the logKow ''-logkw relationships obtained from a neutral model training set were always reliable regardless of mobile phase pH. Afterwards, the above relationships were adopted to determine the logKow of harmaline, a weakly dissociable alkaloid. As far as we know, this is the first report on experimental logKow data for harmaline (logKow = 2.28 ± 0.08). Introducing neutral compounds into a basic model training set or using neutral model compounds alone is recommended to measure the lipophilicity of weakly ionizable basic compounds especially those with high hydrophobicity for the advantages of more suitable model compound choices and convenient mobile phase pH control. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Evaluating the behavior of polychlorinated biphenyl compounds in Lake Superior using a dynamic multimedia model

    Science.gov (United States)

    Khan, T.; Perlinger, J. A.; Urban, N. R.

    2017-12-01

    Certain toxic, persistent, bioaccumulative, and semivolatile compounds known as atmosphere-surface exchangeable pollutants or ASEPs are emitted into the environment by primary sources, are transported, deposited to water surfaces, and can be later re-emitted causing the water to act as a secondary source. Polychlorinated biphenyl (PCB) compounds, a class of ASEPs, are of major concern in the Laurentian Great Lakes because of their historical use primarily as additives to oils and industrial fluids, and discharge from industrial sources. Following the ban on production in the U.S. in 1979, atmospheric concentrations of PCBs in the Lake Superior region decreased rapidly. Subsequently, PCB concentrations in the lake surface water also reached near equilibrium as the atmospheric levels of PCBs declined. However, previous studies on long-term PCB levels and trends in lake trout and walleye suggested that the initial rate of decline of PCB concentrations in fish has leveled off in Lake Superior. In this study, a dynamic multimedia flux model was developed with the objective to investigate the observed levelling off of PCB concentrations in Lake Superior fish. The model structure consists of two water layers (the epilimnion and the hypolimnion), and the surface mixed sediment layer, while atmospheric deposition is the primary external pathway of PCB inputs to the lake. The model was applied for different PCB congeners having a range of hydrophobicity and volatility. Using this model, we compare the long-term trends in predicted PCB concentrations in different environmental media with relevant available measurements for Lake Superior. We examine the seasonal depositional and exchange patterns, the relative importance of different process terms, and provide the most probable source of the current observed PCB levels in Lake Superior fish. In addition, we evaluate the role of current atmospheric PCB levels in sustaining the observed fish concentrations and appraise the need

  10. An elemental model of retrospective revaluation without within-compound associations.

    Science.gov (United States)

    Connor, Patrick C; Lolordo, Vincent M; Trappenberg, Thomas P

    2014-03-01

    When retrospective revaluation phenomena (e.g., unovershadowing: AB+, then A-, then test B) were discovered, simple elemental models were at a disadvantage because they could not explain such phenomena. Extensions of these models and novel models appealed to within-compound associations to accommodate these new data. Here, we present an elemental, neural network model of conditioning that explains retrospective revaluation apart from within-compound associations. In the model, previously paired stimuli (say, A and B, after AB+) come to activate similar ensembles of neurons, so that revaluation of one stimulus (A-) has the opposite effect on the other stimulus (B) through changes (decreases) in the strength of the inhibitory connections between neurons activated by B. The ventral striatum is discussed as a possible home for the structure and function of the present model.

  11. Phosphorus sorption on marine carbonate sediment: phosphonate as model organic compounds.

    Science.gov (United States)

    Huang, Xiao-Lan; Zhang, Jia-Zhong

    2011-11-01

    Organophosphonate, characterized by the presence of a stable, covalent, carbon to phosphorus (C-P) bond, is a group of synthetic or biogenic organophosphorus compounds. The fate of these organic phosphorus compounds in the environment is not well studied. This study presents the first investigation on the sorption of phosphorus (P) in the presence of two model phosphonate compounds, 2-aminothylphosphonoic acid (2-AEP) and phosphonoformic acid (PFA), on marine carbonate sediments. In contrast to other organic P compounds, no significant inorganic phosphate exchange was observed in seawater. P was found to adsorb on the sediment only in the presence of PFA, not 2-AEP. This indicated that sorption of P from phosphonate on marine sediment was compound specific. Compared with inorganic phosphate sorption on the same sediments, P sorption from organic phosphorus is much less in the marine environment. Further study is needed to understand the potential role of the organophosphonate compounds in biogeochemical cycle of phosphorus in the environment. Copyright © 2011 Elsevier Ltd. All rights reserved.

  12. Numerical model to quantify biogenic volatile organic compound emissions: The Pearl River Delta region as a case study.

    Science.gov (United States)

    Wang, Xuemei; Situ, Shuping; Chen, Weihua; Zheng, Junyu; Guenther, Alex; Fan, Qi; Chang, Ming

    2016-08-01

    This article compiles the actual knowledge of the biogenic volatile organic compound (BVOC) emissions estimated using model methods in the Pearl River Delta (PRD) region, one of the most developed regions in China. The developed history of BVOC emission models is presented briefly and three typical emission models are introduced and compared. The results from local studies related to BVOC emissions have been summarized. Based on this analysis, it is recommended that local researchers conduct BVOC emission studies systematically, from the assessment of model inputs, to compiling regional emission inventories to quantifying the uncertainties and evaluating the model results. Beyond that, more basic researches should be conducted in the future to close the gaps in knowledge on BVOC emission mechanisms, to develop the emission models and to refine the inventory results. This paper can provide a perspective on these aspects in the broad field of research associated with BVOC emissions in the PRD region. Copyright © 2016. Published by Elsevier B.V.

  13. Publicly available models to predict normal boiling point of organic compounds

    International Nuclear Information System (INIS)

    Oprisiu, Ioana; Marcou, Gilles; Horvath, Dragos; Brunel, Damien Bernard; Rivollet, Fabien; Varnek, Alexandre

    2013-01-01

    Quantitative structure–property models to predict the normal boiling point (T b ) of organic compounds were developed using non-linear ASNNs (associative neural networks) as well as multiple linear regression – ISIDA-MLR and SQS (stochastic QSAR sampler). Models were built on a diverse set of 2098 organic compounds with T b varying in the range of 185–491 K. In ISIDA-MLR and ASNN calculations, fragment descriptors were used, whereas fragment, FPTs (fuzzy pharmacophore triplets), and ChemAxon descriptors were employed in SQS models. Prediction quality of the models has been assessed in 5-fold cross validation. Obtained models were implemented in the on-line ISIDA predictor at (http://infochim.u-strasbg.fr/webserv/VSEngine.html)

  14. Ozonisation of model compounds as a pretreatment step for the biological wastewater treatment

    International Nuclear Information System (INIS)

    Degen, U.

    1979-11-01

    Biological degradability and toxicity of organic substances are two basic criteria determining their behaviour in natural environment and during the biological treatment of waste waters. In this work oxidation products of model compounds (p-toluenesulfonic acid, benzenesulfonic acid and aniline) generated by ozonation were tested in a two step laboratory plant with activated sludge. The organic oxidation products and the initial compounds were the sole source of carbon for the microbes of the adapted activated sludge. The progress of elimination of the compounds was studied by measuring DOC, COD, UV-spectra of the initial compounds and sulfate. Initial concentrations of the model compounds were 2-4 mmole/1 with 25-75ion of sulfonic acids. As oxidation products of p-toluenesulfonic acid the following compounds were identified and quantitatively measured: methylglyoxal, pyruvic acid, oxalic acid, acetic acid, formic acid and sulfate. With all the various solutions with different concentrations of initial compounds and oxidation products the biological activity in the two step laboratory plant could maintain. p-Toluenesulfonic acid and the oxidation products are biologically degraded. The degradation of p-toluenesulfonic acid is measured by following the increasing of the sulfate concentration after biological treatment. This shows that the elimination of p-toluenesulfonic acid is not an adsorption but a mineralization step. At high p-toluenesulfonic acid concentration and low concentration of oxidation products p-toluenesulfonic acid is eliminated with a high efficiency (4.3 mole/d m 3 = 0.34 kg p-toluenesulfonic acid/d m 3 ). However at high concentration of oxidation products p-toluenesulfonic acid is less degraded. The oxidation products are always degraded with an elimination efficiency of 70%. A high load of biologically degradable oxidation products diminished the elimination efficiency of p-toluenesulfonic acid. (orig.) [de

  15. Effects of membrane composition on release of model hydrophilic compound from osmotic delivery systems.

    Science.gov (United States)

    Ozdemir, N; Ozalp, Y; Ozkan, Y

    2000-01-01

    In this study, the effects of surface-active agents in different types and concentrations, added into the coating solution, on release of model hydrophilic compound have been examined. For this purpose, the tablets, prepared with the use of methylene blue as a model substance, were coated by spray coating technique with cellulose acetate solution containing polyethylene glycol 400 as a plasticizer. In addition, cetylpyridinium chloride as cationic surface-active agent and sodium lauryl sulphate as anionic surface-active agent were added into coating solution in different concentrations. After creating a delivery orifice by a microdrill on the tablets, release of model hydrophilic compound was tested by the USP paddle method. The data obtained were evaluated according to the different kinetics and the mechanism of release from the preparations was examined. The surface properties of the coating material were investigated by scanning electron microscope taken before and after the contact with medium fluid, as well as the mechanical properties by tensile tests. In conclusion, it has been found that the cationic surface active agent, cetylpyridinium chloride reduced the lag time, observed during the release of model hydrophilic compound, as a result of its enhancing effect on wettability of tablets by reducing the contact angle between the medium fluid and the coating material. On the other hand, the anionic surface active agent, sodium lauryl sulphate has been inactivated possibly due to the interaction with model hydrophilic compound that has cationic properties and/or substances contained in membrane composition; thus, the lag time has not decreased and furthermore, a significant decrease in the delivery rate of model hydrophilic compound has been observed.

  16. Utilization of biomass: Conversion of model compounds to hydrocarbons over zeolite H-ZSM-5

    DEFF Research Database (Denmark)

    Mentzel, Uffe Vie; Holm, Martin Spangsberg

    2011-01-01

    Zeolite catalyzed deoxygenation of small oxygenates present in bio-oil or selected as model compounds was performed under Methanol-to-Hydrocarbons (MTH) like reaction conditions using H-ZSM-5 as the catalyst. Co-feeding of the oxygenates with methanol generally decreases catalyst lifetime due...

  17. Absorption tuning of the green fluorescent protein chromophore: synthesis and studies of model compounds

    DEFF Research Database (Denmark)

    Brøndsted Nielsen, Mogens; Andersen, Lars Henrik; Rinza, Tomás Rocha

    2011-01-01

    The green fluorescent protein (GFP) chromophore is a heterocyclic compound containing a p-hydroxybenzylidine attached to an imidazol-5(4H)-one ring. This review covers the synthesis of a variety of model systems for elucidating the intrinsic optical properties of the chromophore in the gas phase ...

  18. Equation of state for neutron matter in the Quark Compound Bag model

    Science.gov (United States)

    Krivoruchenko, M. I.

    2017-11-01

    The equation of state for neutron matter is derived in the framework of the Quark Compound Bag model, in which the nucleon-nucleon interaction is generated by the s-channel exchange of six-quark Jaffe-Low primitives.

  19. Compound waves in a higher order nonlinear model of thermoviscous fluids

    DEFF Research Database (Denmark)

    Rønne Rasmussen, Anders; Sørensen, Mads Peter; Gaididei, Yuri B.

    2016-01-01

    A generalized traveling wave ansatz is used to investigate compound shock waves in a higher order nonlinear model of a thermoviscous fluid. The fluid velocity potential is written as a traveling wave plus a linear function of space and time. The latter offers the possibility of predicting...

  20. The Action of Chain Extenders in Nylon-6, PET, and Model Compounds

    NARCIS (Netherlands)

    Loontjens, T.; Pauwels, K.; Derks, F.; Neilen, M.; Sham, C.K.; Serné, M.

    1997-01-01

    The action of two complementary chain extenders is studied in model systems as well as in poly(ethylene terephthalate) (PET) and nylon–6. Chain extenders are low molecular weight compounds that can be used to increase the molecular weight of polymers in a short time. The reaction must preferably be

  1. Hazard rate model and statistical analysis of a compound point process

    Czech Academy of Sciences Publication Activity Database

    Volf, Petr

    2005-01-01

    Roč. 41, č. 6 (2005), s. 773-786 ISSN 0023-5954 R&D Projects: GA ČR(CZ) GA402/04/1294 Institutional research plan: CEZ:AV0Z10750506 Keywords : couting process * compound process * Cox regression model * intensity Subject RIV: BB - Applied Statistics, Operational Research Impact factor: 0.343, year: 2005

  2. Computational results on the compound binomial risk model with nonhomogeneous claim occurrences

    NARCIS (Netherlands)

    Tuncel, A.; Tank, F.

    2013-01-01

    The aim of this paper is to give a recursive formula for non-ruin (survival) probability when the claim occurrences are nonhomogeneous in the compound binomial risk model. We give recursive formulas for non-ruin (survival) probability and for distribution of the total number of claims under the

  3. Decomposition of lignin model compounds by Lewis acid catalysts in water and ethanol

    NARCIS (Netherlands)

    Guvenatam, Burcu; Heeres, Erik H.J.; Pidko, Evgeny A.; Hensen, Emiel J. M.

    2015-01-01

    The conversion of benzyl phenyl ether, diphenyl ether, diphenyl methane and biphenyl as representative model compounds for alpha-O-4, 5-O-4, alpha(1) (methylene bridges) and 5-5' lignin linkages was investigated. We compared the use of metal chlorides and acetates. The reactions were studied in sub-

  4. Adsorption of selected pharmaceuticals and an endocrine disrupting compound by granular activated carbon. 2. Model prediction

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Z.; Peldszus, S.; Huck, P.M. [University of Waterloo, Waterloo, ON (Canada). NSERC Chair in Water Treatment

    2009-03-01

    The adsorption of two representative pharmaceutically active compounds (PhACs) naproxen and carbamazepine and one endocrine disrupting compound (EDC) nonylphenol was studied in pilot-scale granular activated carbon (GAC) adsorbers using post-sedimentation (PS) water from a full-scale drinking water treatment plant. The GAC adsorbents were coal-based Calgon Filtrasorb 400 and coconut shell-based PICA CTIF TE. Acidic naproxen broke through fastest while nonylphenol was removed best, which was consistent with the degree to which fouling affected compound removals. Model predictions and experimental data were generally in good agreement for all three compounds, which demonstrated the effectiveness and robustness of the pore and surface diffusion model (PSDM) used in combination with the time-variable parameter approach for predicting removals at environmentally relevant concentrations (i.e., ng/L range). Sensitivity analyses suggested that accurate determination of film diffusion coefficients was critical for predicting breakthrough for naproxen and carbamazepine, in particular when high removals are targeted. Model simulations demonstrated that GAC carbon usage rates (CURs) for naproxen were substantially influenced by the empty bed contact time (EBCT) at the investigated conditions. Model-based comparisons between GAC CURs and minimum CURs for powdered activated carbon (PAC) applications suggested that PAC would be most appropriate for achieving 90% removal of naproxen, whereas GAC would be more suitable for nonylphenol. 25 refs., 4 figs., 1 tab.

  5. Ionic liquid [OMIm][OAc] directly inducing oxidation cleavage of the β-O-4 bond of lignin model compounds.

    Science.gov (United States)

    Yang, Yingying; Fan, Honglei; Meng, Qinglei; Zhang, Zhaofu; Yang, Guanying; Han, Buxing

    2017-08-03

    We explored the oxidation reactions of lignin model compounds directly induced by ionic liquids under metal-free conditions. In this work, it was found that ionic liquid 1-octyl-3-methylimidazolium acetate as a solvent could promote the aerobic oxidation of lignin model compound 2-phenoxyacetophenone (1) and the yields of phenol and benzoic acid from 1 could be as high as 96% and 86%, respectively. A possible reaction pathway was proposed based on a series of control experiments. An acetate anion from the ionic liquid attacked the hydrogen from the β-carbon thereby inducing the cleavage of the C-O bond of the aromatic ether. Furthermore, it was found that 2-(2-methoxyphenoxy)-1-phenylethanone (4) with a methoxyl group could also be transformed into aromatic products in this simple reaction system and the yields of phenol and benzoic acid from 4 could be as high as 98% and 85%, respectively. This work provides a simple way for efficient transformation of lignin model compounds.

  6. Wild Roman chamomile extracts and phenolic compounds: enzymatic assays and molecular modelling studies with VEGFR-2 tyrosine kinase.

    Science.gov (United States)

    Guimarães, Rafaela; Calhelha, Ricardo C; Froufe, Hugo J C; Abreu, Rui M V; Carvalho, Ana Maria; Queiroz, Maria João R P; Ferreira, Isabel C F R

    2016-01-01

    Angiogenesis is a process by which new blood vessels are formed from the pre-existing vasculature, and it is a key process that leads to tumour development. Some studies have recognized phenolic compounds as chemopreventive agents; flavonoids, in particular, seem to suppress the growth of tumor cells modifying the cell cycle. Herein, the antiangiogenic activity of Roman chamomile (Chamaemelum nobile L.) extracts (methanolic extract and infusion) and the main phenolic compounds present (apigenin, apigenin-7-O-glucoside, caffeic acid, chlorogenic acid, luteolin, and luteolin-7-O-glucoside) was evaluated through enzymatic assays using the tyrosine kinase intracellular domain of the Vascular Endothelium Growth Factor Receptor-2 (VEGFR-2), which is a transmembrane receptor expressed fundamentally in endothelial cells involved in angiogenesis, and molecular modelling studies. The methanolic extract showed a lower IC50 value (concentration that provided 50% of VEGFR-2 inhibition) than the infusion, 269 and 301 μg mL(-1), respectively. Regarding phenolic compounds, luteolin and apigenin showed the highest capacity to inhibit the phosphorylation of VEGFR-2, leading us to believe that these compounds are involved in the activity revealed by the methanolic extract.

  7. Simulation of the adsorption capacity of polar organic compounds and dyes from water onto activated carbons: Model development and validation

    Directory of Open Access Journals (Sweden)

    Warisa Bunmahotama

    2018-03-01

    Full Text Available A model approach is developed to simulate the adsorption isotherms of low-molecular-weight polar organic compounds (LMWPOCs, halogenated LMWPOCs, and dye molecules onto activated carbons (AC. The models were based on the Dubinin–Astakhov equation, with the limiting pore volume of adsorbent estimated from the pore size distribution data, and the adsorption affinity of the adsorbate described by the molecular connectivity index. The models were used to simulate the adsorption data of 87 LMWPOCs onto six ACs, 25 halogenated LMWPOCs onto two ACs and 22 dyes onto three ACs. The developed models follow the experimental data fairly well, with errors of 49, 33 and 43% for the tested LMWPOCs, halogenated LMWPOCs, and dyes, respectively. This study shows that the developed model approach may provide a simple means for the estimation of adsorption capacity for LMWPOCs and dyes onto ACs in water.

  8. Kinetic analysis of polyoxometalate (POM) oxidation of non-phenolic lignin model compound

    Science.gov (United States)

    Tomoya Yokoyama; Hou-min Chang; Ira A. Weinstock; Richard S. Reiner; John F. Kadla

    2003-01-01

    Kinetic and reaction mechanism of non-phenolic lignin model compounds under anaerobic polyoxometalate (POM), Na5(+1.9)[SiV1(-0.1)MoW10(+0.1) 40], bleaching conditions were examined. Analyses using a syringyl type model, 1-(3,4,5-trimethoxyphenyl)ethanol (1), a guaiacyl type, 1-(3,4- imethoxyphenyl)ethanol (2), and 1- (4-ethoxy-3,5-dimethoxyphenyl)ethanol (3) suggest...

  9. Stochastic Interest Model Based on Compound Poisson Process and Applications in Actuarial Science

    OpenAIRE

    Li, Shilong; Yin, Chuancun; Zhao, Xia; Dai, Hongshuai

    2017-01-01

    Considering stochastic behavior of interest rates in financial market, we construct a new class of interest models based on compound Poisson process. Different from the references, this paper describes the randomness of interest rates by modeling the force of interest with Poisson random jumps directly. To solve the problem in calculation of accumulated interest force function, one important integral technique is employed. And a conception called the critical value is introduced to investigat...

  10. Personal Exposure to Mixtures of Volatile Organic Compounds: Modeling and Further Analysis of the RIOPA Data

    Science.gov (United States)

    Batterman, Stuart; Su, Feng-Chiao; Li, Shi; Mukherjee, Bhramar; Jia, Chunrong

    2015-01-01

    with the finite mixture distributions, adaptively selecting the number of needed clusters, and providing uncertainty estimates. Although the results apply to the RIOPA data set, GEV distributions and mixture models appear more broadly applicable. These models can be used to simulate VOC distributions, which are neither normally nor lognormally distributed, and they accurately represent the highest exposures, which may have the greatest health significance. Specific Aim 2 Four VOC mixtures were identified and apportioned by PMF; they represented gasoline vapor, vehicle exhaust, chlorinated solvents and disinfection byproducts, and cleaning products and odorants. The last mixture (cleaning products and odorants) accounted for the largest fraction of an individual’s total exposure (average of 42% across RIOPA participants). Often, a single compound dominated a mixture but the mixture fractions were heterogeneous; that is, the fractions of the compounds changed with the concentration of the mixture. Three VOC mixtures were identified by toxicologic mode of action and represented VOCs associated with hematopoietic, liver, and renal tumors. Estimated lifetime cumulative cancer risks exceeded 10−3 for about 10% of RIOPA participants. The dependency structures of the VOC mixtures in the RIOPA data set fitted Gumbel (two mixtures) and t copulas (four mixtures). These copula types emphasize dependencies found in the upper and lower tails of a distribution. The copulas reproduced both risk predictions and exposure fractions with a high degree of accuracy and performed better than multivariate lognormal distributions. Specific Aim 3 In an analysis focused on the home environment and the outdoor (close to home) environment, home VOC concentrations dominated personal exposures (66% to 78% of the total exposure, depending on VOC); this was largely the result of the amount of time participants spent at home and the fact that indoor concentrations were much higher than outdoor

  11. The MCRA model for probabilistic single-compound and cumulative risk assessment of pesticides.

    Science.gov (United States)

    van der Voet, Hilko; de Boer, Waldo J; Kruisselbrink, Johannes W; Goedhart, Paul W; van der Heijden, Gerie W A M; Kennedy, Marc C; Boon, Polly E; van Klaveren, Jacob D

    2015-05-01

    Pesticide risk assessment is hampered by worst-case assumptions leading to overly pessimistic assessments. On the other hand, cumulative health effects of similar pesticides are often not taken into account. This paper describes models and a web-based software system developed in the European research project ACROPOLIS. The models are appropriate for both acute and chronic exposure assessments of single compounds and of multiple compounds in cumulative assessment groups. The software system MCRA (Monte Carlo Risk Assessment) is available for stakeholders in pesticide risk assessment at mcra.rivm.nl. We describe the MCRA implementation of the methods as advised in the 2012 EFSA Guidance on probabilistic modelling, as well as more refined methods developed in the ACROPOLIS project. The emphasis is on cumulative assessments. Two approaches, sample-based and compound-based, are contrasted. It is shown that additional data on agricultural use of pesticides may give more realistic risk assessments. Examples are given of model and software validation of acute and chronic assessments, using both simulated data and comparisons against the previous release of MCRA and against the standard software DEEM-FCID used by the Environmental Protection Agency in the USA. It is shown that the EFSA Guidance pessimistic model may not always give an appropriate modelling of exposure. Crown Copyright © 2014. Published by Elsevier Ltd. All rights reserved.

  12. Key intermediates in nitrogen transformation during microwave pyrolysis of sewage sludge: a protein model compound study.

    Science.gov (United States)

    Zhang, Jun; Tian, Yu; Cui, Yanni; Zuo, Wei; Tan, Tao

    2013-03-01

    The nitrogen transformations with attention to NH3 and HCN were investigated at temperatures of 300-800°C during microwave pyrolysis of a protein model compound. The evolution of nitrogenated compounds in the char, tar and gas products were conducted. The amine-N, heterocyclic-N and nitrile-N compounds were identified as three important intermediates during the pyrolysis. NH3 and HCN were formed with comparable activation energies competed to consume the same reactive substances at temperatures of 300-800°C. The deamination and dehydrogenation of amine-N compounds from protein cracking contributed to the formation of NH3 (about 8.9% of Soy-N) and HCN (6.6%) from 300 to 500°C. The cracking of nitrile-N and heterocyclic-N compounds from the dehydrogenation and polymerization of amine-N generated HCN (13.4%) and NH3 (31.3%) between 500 and 800°C. It might be able to reduce the HCN and NH3 emissions through controlling the intermediates production at temperatures of 500-800°C. Copyright © 2013 Elsevier Ltd. All rights reserved.

  13. Selective cleavage of the C(α)-C(β) linkage in lignin model compounds via Baeyer-Villiger oxidation.

    Science.gov (United States)

    Patil, Nikhil D; Yao, Soledad G; Meier, Mark S; Mobley, Justin K; Crocker, Mark

    2015-03-21

    Lignin is an amorphous aromatic polymer derived from plants and is a potential source of fuels and bulk chemicals. Herein, we present a survey of reagents for selective stepwise oxidation of lignin model compounds. Specifically, we have targeted the oxidative cleavage of Cα-Cβ bonds as a means to depolymerize lignin and obtain useful aromatic compounds. In this work, we prepared several lignin model compounds that possess structures, characteristic reactivity, and linkages closely related to the parent lignin polymer. We observed that selective oxidation of benzylic hydroxyl groups, followed by Baeyer-Villiger oxidation of the resulting ketones, successfully cleaves the Cα-Cβ linkage in these model compounds.

  14. Characterisation of model compounds and a synthetic coal by TG/MS/FTIR to represent the pyrolysis behaviour of coal

    Energy Technology Data Exchange (ETDEWEB)

    Arenillas, A.; Pevida, C.; Rubiera, F.; Garcia, R.; Pis, J.J. [Instituto Nacional del Carbon, CSIC, Apartado 73, 33080 Oviedo (Spain)

    2004-06-01

    Coal pyrolysis is the initial, accompanying reaction of a number of coal conversion processes such as hydrogenation, combustion and gasification. However, because of the inherent complexity of coal composition, it is difficult to describe coal pyrolysis clearly. Single model compounds have been used before in order to provide additional insight into the complex processes that occur in the pyrolysis of coal. Yet the picture obtained is a simplified one and certain important aspects such as coal structure, interactions between different surface groups and cross-links are omitted. The approach used in this work involves the preparation of a synthetic coal, SC, with a known structure by curing a mixture of single, well-defined model compounds. By means of chemical characterisation, the SC was shown to contain the macroscopic features of a high volatile coal (proximate and ultimate analyses). FTIR characterisation revealed the presence of functional groups similar to those of coal in the structure of the SC. Temperature-programmed pyrolysis tests were performed in a thermobalance linked to a mass spectrometer and a Fourier transform infrared analyser (TG/MS/FTIR). The thermal behaviour of the synthetic coal (i.e., rate of mass loss and the evolution profiles of gaseous compounds during pyrolysis tests) is very similar to that of the high volatile bituminous coal which was used as a reference material. The great advantage of using SC lies in the fact that its composition and structure can be accurately determined and employed in subsequent applications in basic and mechanistic studies.

  15. New Provider Models for Sweden and Spain: Public, Private or Non-profit? Comment on "Governance, Government, and the Search for New Provider Models".

    Science.gov (United States)

    Jeurissen, Patrick P T; Maarse, Hans

    2016-06-29

    Sweden and Spain experiment with different provider models to reform healthcare provision. Both models have in common that they extend the role of the for-profit sector in healthcare. As the analysis of Saltman and Duran demonstrates, privatisation is an ambiguous and contested strategy that is used for quite different purposes. In our comment, we emphasize that their analysis leaves questions open on the consequences of privatisation for the performance of healthcare and the role of the public sector in healthcare provision. Furthermore, we briefly address the absence of the option of healthcare provision by not-for-profit providers in the privatisation strategy of Sweden and Spain. © 2016 The Author(s); Published by Kerman University of Medical Sciences. This is an open-access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

  16. IN SILICO MODELLING OF CYTOTOXIC BEHAVIOUR OF ANTI-LEUKEMIC COMPOUNDS ON HL-60 CELL LINE

    Directory of Open Access Journals (Sweden)

    David Ebuka Arthur

    2016-05-01

    Full Text Available This research employs multiple linear regression technique in the modelling of some potent anti-leukemic compounds using paDEL molecular descriptor software calculator, to identify the best relationship between the chemical structure and toxicities of the anticancer datasets against some leukemic cell lines (HL-60. Statistical parameters such as Q2 and R2pred (test set were computed to validate the strength of the model, while Williams plot was used to assess its applicability domain. The mean effects of the molecular descriptors in the models were calculated to illuminate the principal properties of the molecules responsible for their cytotoxicity.

  17. An improved mixing model providing joint statistics of scalar and scalar dissipation

    Energy Technology Data Exchange (ETDEWEB)

    Meyer, Daniel W. [Department of Energy Resources Engineering, Stanford University, Stanford, CA (United States); Jenny, Patrick [Institute of Fluid Dynamics, ETH Zurich (Switzerland)

    2008-11-15

    For the calculation of nonpremixed turbulent flames with thin reaction zones the joint probability density function (PDF) of the mixture fraction and its dissipation rate plays an important role. The corresponding PDF transport equation involves a mixing model for the closure of the molecular mixing term. Here, the parameterized scalar profile (PSP) mixing model is extended to provide the required joint statistics. Model predictions are validated using direct numerical simulation (DNS) data of a passive scalar mixing in a statistically homogeneous turbulent flow. Comparisons between the DNS and the model predictions are provided, which involve different initial scalar-field lengthscales. (author)

  18. DEVELOPMENT AND VALIDATION OF AN AIR-TO-BEEF FOOD CHAIN MODEL FOR DIOXIN-LIKE COMPOUNDS

    Science.gov (United States)

    A model for predicting concentrations of dioxin-like compounds in beef is developed and tested. The key premise of the model is that concentrations of these compounds in air are the source term, or starting point, for estimating beef concentrations. Vapor-phase concentrations t...

  19. Tannin structural elucidation and quantitative ³¹P NMR analysis. 1. Model compounds.

    Science.gov (United States)

    Melone, Federica; Saladino, Raffaele; Lange, Heiko; Crestini, Claudia

    2013-10-02

    Tannins and flavonoids are secondary metabolites of plants that display a wide array of biological activities. This peculiarity is related to the inhibition of extracellular enzymes that occurs through the complexation of peptides by tannins. Not only the nature of these interactions, but more fundamentally also the structure of these heterogeneous polyphenolic molecules are not completely clear. This first paper describes the development of a new analytical method for the structural characterization of tannins on the basis of tannin model compounds employing an in situ labeling of all labile H groups (aliphatic OH, phenolic OH, and carboxylic acids) with a phosphorus reagent. The ³¹P NMR analysis of ³¹P-labeled samples allowed the unprecedented quantitative and qualitative structural characterization of hydrolyzable tannins, proanthocyanidins, and catechin tannin model compounds, forming the foundations for the quantitative structural elucidation of a variety of actual tannin samples described in part 2 of this series.

  20. Chapter 8: Pyrolysis Mechanisms of Lignin Model Compounds Using a Heated Micro-Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Robichaud, David J.; Nimlos, Mark R.; Ellison, G. Barney

    2015-10-03

    Lignin is an important component of biomass, and the decomposition of its thermal deconstruction products is important in pyrolysis and gasification. In this chapter, we investigate the unimolecular pyrolysis chemistry through the use of singly and doubly substituted benzene molecules that are model compounds representative of lignin and its primary pyrolysis products. These model compounds are decomposed in a heated micro-reactor, and the products, including radicals and unstable intermediates, are measured using photoionization mass spectrometry and matrix isolation infrared spectroscopy. We show that the unimolecular chemistry can yield insight into the initial decomposition of these species. At pyrolysis and gasification severities, singly substituted benzenes typically undergo bond scission and elimination reactions to form radicals. Some require radical-driven chain reactions. For doubly substituted benzenes, proximity effects of the substituents can change the reaction pathways.

  1. Compound and Geometry-Dependent Pre-Compound Models to Calculate the Nuclear Data for Fusion Reactors

    International Nuclear Information System (INIS)

    Jahn, Helmut

    2005-01-01

    Compound and geometry-dependent pre-compound nuclear reactions are very useful concepts of nuclear theory to calculate cross sections of neutrons of around 14 MeV and below scattered by nuclei of material of installations producing energy of nuclear fusion. If these concepts are used to discuss and improve the experimental data they have to be completed by DWBA-type contributions to the small-step region of the incident neutron which can account for the angular distribution of the scattered neutron because there is the difficulty to separate experimentally the incoming from the scattered beam. The angle integrated cross-section in this region can be shown to be accounted for the surface dependent components of Blanns geometry-dependent precompound mechanism of the statistical state density and level density contributions of the compound and precompound components beeing calculated according to the recent developments of Anzaldo using the analytic number theory. The experimental data have been taken from the results of Hermsdorf, Meister, Sassonov, Seeliger, Seidel, Shahin and of A.Takahashi

  2. Aromatic products from reaction of lignin model compounds with UV-alkaline peroxide

    International Nuclear Information System (INIS)

    Sun, Y.P.; Wallis, A.F.A.; Nguyen, K.L.

    1997-01-01

    A series of guaiacyl and syringyl lignin model compounds and their methylated analogues were reacted with alkaline hydrogen peroxide while irradiating with UV light at 254 nm. The aromatic products obtained were investigated by gas chromatography-mass spectrometry (GC-MS). Guaiacol, syringol and veratrol gave no detectable aromatic products. However, syringol methyl ether gave small amounts of aromatic products, resulting from ring substitution and methoxyl displacement by hydroxyl radicals. Reaction of vanillin and syringaldehyde gave the Dakin reaction products, methoxy-1,4-hydroquinones, while reaction of their methyl ethers yielded benzoic acids. Acetoguaiacone, acetosyringone and their methyl ethers afforded several hydroxylated aromatic products, but no aromatic products were identified in the reaction mixtures from guaiacylpropane and syringylpropane. In contrast, veratrylpropane gave a mixture from which 17 aromatic hydroxylated compounds were identified. It is concluded that for phenolic lignin model compounds, particularly those possessing electrondonating aromatic ring substituents, ring-cleavage reactions involving superoxide radical anions are dominant, whereas for non-phenolic lignin models, hydroxylation reactions through attack of hydroxyl radicals prevail

  3. Model compounds of humic acid and oxovanadium cations. Potentiometric titration and EPR spectroscopy studies

    Directory of Open Access Journals (Sweden)

    Mercê Ana Lucia Ramalho

    1999-01-01

    Full Text Available The stability constants and the isotropic EPR parameters Ao (hyperfine splitting constant and g o (g value were obtained by potentiometric titrations and EPR spectroscopy, respectively, of 85%v/v aqueous solutions of model compounds of humic acids - salicylic acid (SALA - and both nitrohumic acids, a laboratory artifact - nitrosalicylic acids, 3-nitrosalicylic acid (3-NSA, 5-nitrosalicylic acid (5-NSA and 3,5-dinitrosalicylic acid (3,5-DNSA and oxovanadium cations. It was possible to record EPR spectra of those model compounds and the ion VO2+ (V(IV, and the stability constants were obtained from a solution of VO3+ (V(V, the values for the logarithms of the stability constants ranging from 12.77 ± 0.04 to 7.06 ± 0.05 for the species ML, and from 9.90 ±0.04 to 4.06 ± 0.05 for the species ML2 according to the decrease in the acidity of the carboxylic and the hydroxyl groups in the aromatic ring of the model compounds studied as the -NO2 substituents were added. Species distribution diagrams were also obtained for the equilibria studied. The EPR parameters showed that as the logarithm of the overall stability constants increase, g o values also increase, while Ao values show a tendency to decrease.

  4. Stability studies of endocrine disrupting tributyltin and triphenyltin compounds in an artificial sea water model.

    Science.gov (United States)

    Novotny, Ladislav; Sharaf, Leyla; Abdel-Hamid, Mohammed E; Brtko, Julius

    2018-01-01

    Triorganotins belong to toxic components present predominantly in antifouling paints for marine vessels. Tributyltin/triphenyltin at pico- or nanomolar concentrations in sea water are known to induce an irreversible sexual abnormality in females of over 190 marine species, an "imposex" phenomenon - the superimposition of male genitalia on a female. Moreover, trialkyltins and triaryltins function as potent nuclear retinoid X receptors (RXR) agonists. In mammals, triorganotin compounds induce immunosuppressive, metabolic, reproductive or developmental effects. Toxic effects of triorganotins warrant the need for monitoring of their long-lasting presence in the environment. This study brings novel data on the stability of two triorganotin compounds in artificial sea water model obtained by applying ultra-pressure liquid chromatography (UPLC) and gas chromatography-mass spectrometry (GC-MS) methods. Stability of tributyltin and triphenyltin chlorides was studied for 180 days and the degradation kinetic parameters were obtained. Tributyltin chloride was the less stable with the degradation kinetic parameters Kdeg = 0.00014 day-1 and t1/2 = 4950 days (13.6 years). Kdeg of the more stable triphenyltin chloride was determined to be Kdeg = 0.00006 day-1 with t1/2 = 11550 days (31.6 years). Since similar stability data of triorganotin compounds were not published previously, we report high stability for both tested compounds, which indicates a significant environmental problem when these substances enter sea water and later coastal sediments.

  5. Investigation of the lithium ion mobility in cyclic model compounds and their ion conduction properties

    Energy Technology Data Exchange (ETDEWEB)

    Thielen, Joerg

    2011-07-27

    In view of both, energy density and energy drain, rechargeable lithium ion batteries outperform other present accumulator systems. However, despite great efforts over the last decades, the ideal electrolyte in terms of key characteristics such as capacity, cycle life, and most important reliable safety, has not yet been identified. Steps ahead in lithium ion battery technology require a fundamental understanding of lithium ion transport, salt association, and ion solvation within the electrolyte. Indeed, well defined model compounds allow for systematic studies of molecular ion transport. Thus, in the present work, based on the concept of immobilizing ion solvents, three main series with a cyclotriphosphazene (CTP), hexaphenylbenzene (HBP), and tetramethylcyclotetrasiloxane (TMS) scaffold were prepared. Lithium ion solvents, among others ethylene carbonate (EC), which has proven to fulfill together with propylene carbonate safety and market concerns in commercial lithium ion batteries, were attached to the different cores via alkyl spacers of variable length. All model compounds were fully characterized, pure and thermally stable up to at least 235 C, covering the requested broad range of glass transition temperatures from -78.1 C up to +6.2 C. While the CTP models tend to rearrange at elevated temperatures over time, which questions the general stability of alkoxide related (poly)phosphazenes, both, the HPB and CTP based models show no evidence of core stacking. In particular the CTP derivatives represent good solvents for various lithium salts, exhibiting no significant differences in the ionic conductivity {sigma}{sub dc} and thus indicating comparable salt dissociation and rather independent motion of cations and ions. In general, temperature-dependent bulk ionic conductivities investigated via impedance spectroscopy follow a William-Landel-Ferry (WLF) type behavior. Modifications of the alkyl spacer length were shown to influence ionic conductivities only in

  6. The composition of cuticular compounds indicates body parts, sex and age in the model butterfly Bicyclus anynana (Lepidoptera

    Directory of Open Access Journals (Sweden)

    Stéphanie eHeuskin

    2014-07-01

    Full Text Available Chemical communication in insects’ sexual interactions is well-known to involve olfaction of volatile compounds called sex pheromones. In theory, sexual chemical communication may also involve chemicals with low or no volatility exchanged during precopulatory gustatory contacts. Yet, knowledge on this latter type of chemicals is so far mostly restricted to the Drosophila fly model. Here we provide the most comprehensive characterization to date of the cuticular chemical profile, including both volatile and non-volatile compounds, of a model butterfly, Bicyclus anynana. First, we characterized the body distribution of 103 cuticular lipids, mostly alkanes and methyl-branched alkanes, by gas chromatography coupled to mass spectrometry (GC-MS. Second, we developed a multivariate statistical approach to cope with such complex chemical profiles and showed that variation in the presence or abundance of a subset of the cuticular lipids indicated body parts, and traits involved in B. anynana mate choice, namely sex and age. Third, we identified the chemical structure of the 20 most indicative compounds, which were on average more abundant (1346.4 ± 1994.6 ng; mean ± SD than other, likely less indicative, compounds (225.9 ± 507.2 ng; mean ± SD. Fourth, we showed that wings and legs displayed most of the chemical information found on the entire body of the butterflies. Fifth, we showed that non-random gustatory contacts occurred between specific male and female body parts during courtship. The body parts mostly touched by the conspecific displayed the largest between-sex differentiation in cuticular composition. Altogether, the large diversity of cuticular lipids in B. anynana, which exceeds the one of Drosophila flies, and its non-random distribution and evaluation across individuals, together suggest that gustatory information is likely exchanged during sexual interactions in Lepidoptera.

  7. Personal exposure to mixtures of volatile organic compounds: modeling and further analysis of the RIOPA data.

    Science.gov (United States)

    Batterman, Stuart; Su, Feng-Chiao; Li, Shi; Mukherjee, Bhramar; Jia, Chunrong

    2014-06-01

    distributions, adaptively selecting the number of needed clusters, and providing uncertainty estimates. Although the results apply to the RIOPA data set, GEV distributions and mixture models appear more broadly applicable. These models can be used to simulate VOC distributions, which are neither normally nor lognormally distributed, and they accurately represent the highest exposures, which may have the greatest health significance. Specific Aim 2. Four VOC mixtures were identified and apportioned by PMF; they represented gasoline vapor, vehicle exhaust, chlorinated solvents and disinfection byproducts, and cleaning products and odorants. The last mixture (cleaning products and odorants) accounted for the largest fraction of an individual's total exposure (average of 42% across RIOPA participants). Often, a single compound dominated a mixture but the mixture fractions were heterogeneous; that is, the fractions of the compounds changed with the concentration of the mixture. Three VOC mixtures were identified by toxicologic mode of action and represented VOCs associated with hematopoietic, liver, and renal tumors. Estimated lifetime cumulative cancer risks exceeded 10(-3) for about 10% of RIOPA participants. The dependency structures of the VOC mixtures in the RIOPA data set fitted Gumbel (two mixtures) and t copulas (four mixtures). These copula types emphasize dependencies found in the upper and lower tails of a distribution. The copulas reproduced both risk predictions and exposure fractions with a high degree of accuracy and performed better than multivariate lognormal distributions. Specific Aim 3. In an analysis focused on the home environment and the outdoor (close to home) environment, home VOC concentrations dominated personal exposures (66% to 78% of the total exposure, depending on VOC); this was largely the result of the amount of time participants spent at home and the fact that indoor concentrations were much higher than outdoor concentrations for most VOCs. In a

  8. Effectiveness of Video Modeling Provided by Mothers in Teaching Play Skills to Children with Autism

    Science.gov (United States)

    Besler, Fatma; Kurt, Onur

    2016-01-01

    Video modeling is an evidence-based practice that can be used to provide instruction to individuals with autism. Studies show that this instructional practice is effective in teaching many types of skills such as self-help skills, social skills, and academic skills. However, in previous studies, videos used in the video modeling process were…

  9. Video Modeling Training Effects on Types of Attention Delivered by Educational Care-Providers.

    Science.gov (United States)

    Taber, Traci A; Lambright, Nathan; Luiselli, James K

    2017-06-01

    We evaluated the effects of abbreviated (i.e., one-session) video modeling on delivery of student-preferred attention by educational care-providers. The video depicted a novel care-provider interacting with and delivering attention to the student. Within a concurrent multiple baseline design, video modeling increased delivery of the targeted attention for all participants as well as their delivery of another type of attention that was not trained although these effects were variable within and between care-providers. We discuss the clinical and training implications from these findings.

  10. Parity violating NN forcES in the quark compound bag model

    International Nuclear Information System (INIS)

    Simonov, Yu.A.

    1982-01-01

    Parity violation (PV) in the interaction is considered as due to the Weinberg-Salam quark-quark interaction inside the six-quark bag. The initial and final strong interaction is described within the same quark compound bag (QCB) model, where the NN coupling to the six quark QCB is defined from the NN experimental data. The resulting PV amplitude contains no free parameters and allows therefore an unambiguous test of the QCB model. An estimate of the 1 S 0 → 3 P 0 contribution to the proton-proton asymmetry is in a rough agreement with experimental data [ru

  11. Measurement of infrared refractive indices of organic and organophosphorous compounds for optical modeling

    Energy Technology Data Exchange (ETDEWEB)

    Tonkyn, Russell G.; Danby, Tyler O.; Birnbaum, Jerome C.; Taubman, Matthew S.; Bernacki, Bruce E.; Johnson, Timothy J.; Myers, Tanya L.

    2017-05-03

    The complex optical refractive index contains the optical constants, n($\\tilde{u}$)and k($\\tilde{u}$), which correspond to the dispersion and absorption of light within a medium, respectively. By obtaining the optical constants one can in principle model most optical phenomena in media and at interfaces including reflection, refraction and dispersion. We have developed improved protocols based on the use of multiple path lengths to determine the optical constants for dozens of liquids, including organic and organophosphorous compounds. Detailed description of the protocols to determine the infrared indices will be presented, along with preliminary results using the constants with their applications to optical modeling.

  12. Isoflavonoid compounds extracted from Pueraria lobata suppress alcohol preference in a pharmacogenetic rat model of alcoholism.

    Science.gov (United States)

    Lin, R C; Guthrie, S; Xie, C Y; Mai, K; Lee, D Y; Lumeng, L; Li, T K

    1996-06-01

    The extract from an edible vine, Pueraria lobata, has long been used in China to lessen alcohol intoxication. We have previously shown that daidzin, one of the major components from this plant extract, is efficacious in lowering blood alcohol levels and shortens sleep time induced by alcohol ingestion. This study was conducted to test the antidipsotropic effect of daidzin and two other major isoflavonoids, daidzein and puerarin, from Pueraria lobata administered by the oral route. An alcohol-preferring rat model, the selectively-bred P line of rats, was used for the study. All three isoflavonoid compounds were effective in suppressing voluntary alcohol consumption by the P rats. When given orally to P rats at a dose of 100 mg/kg/day, daidzein, daidzin, and puerarin decreased ethanol intake by 75%, 50%, and 40%, respectively. The decrease in alcohol consumption was accompanied by an increase in water intake, so that the total fluid volume consumed daily remained unchanged. The effects of these isoflavonoid compounds on alcohol and water intake were reversible. Suppression of alcohol consumption was evident after 1 day of administration and became maximal after 2 days. Similarly, alcohol preference returned to baseline levels 2 days after discontinuation of the isoflavonoids. Rats receiving the herbal extracts ate the same amounts of food as control animals, and they gained weight normally during the experiments. When administered orally, none of these compounds affected the activities of liver alcohol dehydrogenase and aldehyde dehydrogenase. Therefore, the reversal of alcohol preference produced by these compounds may be mediated via the CNS. Data demonstrate that isoflavonoid compounds extracted from Pueraria lobata is effective in suppressing the appetite for alcohol when taken orally, raising the possibility that other constituents of edible plants may exert similar and more potent actions.

  13. Estimating effectiveness in HIV prevention trials with a Bayesian hierarchical compound Poisson frailty model

    Science.gov (United States)

    Coley, Rebecca Yates; Browna, Elizabeth R.

    2016-01-01

    Inconsistent results in recent HIV prevention trials of pre-exposure prophylactic interventions may be due to heterogeneity in risk among study participants. Intervention effectiveness is most commonly estimated with the Cox model, which compares event times between populations. When heterogeneity is present, this population-level measure underestimates intervention effectiveness for individuals who are at risk. We propose a likelihood-based Bayesian hierarchical model that estimates the individual-level effectiveness of candidate interventions by accounting for heterogeneity in risk with a compound Poisson-distributed frailty term. This model reflects the mechanisms of HIV risk and allows that some participants are not exposed to HIV and, therefore, have no risk of seroconversion during the study. We assess model performance via simulation and apply the model to data from an HIV prevention trial. PMID:26869051

  14. Stochastic Interest Model Based on Compound Poisson Process and Applications in Actuarial Science

    Directory of Open Access Journals (Sweden)

    Shilong Li

    2017-01-01

    Full Text Available Considering stochastic behavior of interest rates in financial market, we construct a new class of interest models based on compound Poisson process. Different from the references, this paper describes the randomness of interest rates by modeling the force of interest with Poisson random jumps directly. To solve the problem in calculation of accumulated interest force function, one important integral technique is employed. And a conception called the critical value is introduced to investigate the validity condition of this new model. We also discuss actuarial present values of several life annuities under this new interest model. Simulations are done to illustrate the theoretical results and the effect of parameters in interest model on actuarial present values is also analyzed.

  15. Fast fission phenomenon, deep inelastic reactions and compound nucleus formation described within a dynamical macroscopic model

    International Nuclear Information System (INIS)

    Gregoire, C.; Ngo, C.; Remaud, B.

    1982-01-01

    We present a dynamical model to describe dissipative heavy ion reactions. It treats explicitly the relative motion of the two ions, the mass asymmetry of the system and the projection of the isospin of each ion. The deformations, which are induced during the collision, are simulated with a time-dependent interaction potential. This is done by a time-dependent transition between a sudden interaction potential in the entrance channel and an adiabatic potential in the exit channel. The model allows us to compute the compound-nucleus cross section and multidifferential cross-sections for deep inelastic reactions. In addition, for some systems, and under certain conditions which are discussed in detail, a new dissipative heavy ion collision appears: fast-fission phenomenon which has intermediate properties between deep inelastic and compound nucleus reactions. The calculated properties concerning fast fission are compared with experimental results and reproduce some of those which could not be understood as belonging to deep inelastic or compound-nucleus reactions. (orig.)

  16. Quark compound Bag model for NN scattering up to 1 GeV

    International Nuclear Information System (INIS)

    Fasano, C.; Lee, T.S.H.

    1987-01-01

    A Quark Compound Bag model has been constructed to describe NN s-wave scattering up to 1 GeV. The model contains a vertex interaction H/sub D/leftrightarrow/NN/ for describing the excitation of a confined six-quark Bag state, and a meson-exchange interaction obtained from modifying the phenomenological core of the Paris potential. Explicit formalisms and numerical results are presented to reveal the role of the Bag excitation mechanism in determining the relative wave function, P- and S-matrix of NN scattering. We explore the merit as well as the shortcoming of the Quark Compound Bag model developed by the ITEP group. It is shown that the parameters of the vertex interaction H/sub D/leftrightarrow/NN/ can be more rigorously determined from the data if the notation of the Chiral/Cloudy Bag model is used to allow the presence of the background meson-exchange interaction inside Bag excitation region. The application of the model in the study of quark degrees of freedom in nuclei is discussed. 41 refs., 6 figs., 3 tabs

  17. Linear and nonlinear methods in modeling the aqueous solubility of organic compounds.

    Science.gov (United States)

    Catana, Cornel; Gao, Hua; Orrenius, Christian; Stouten, Pieter F W

    2005-01-01

    Solubility data for 930 diverse compounds have been analyzed using linear Partial Least Square (PLS) and nonlinear PLS methods, Continuum Regression (CR), and Neural Networks (NN). 1D and 2D descriptors from MOE package in combination with E-state or ISIS keys have been used. The best model was obtained using linear PLS for a combination between 22 MOE descriptors and 65 ISIS keys. It has a correlation coefficient (r2) of 0.935 and a root-mean-square error (RMSE) of 0.468 log molar solubility (log S(w)). The model validated on a test set of 177 compounds not included in the training set has r2 0.911 and RMSE 0.475 log S(w). The descriptors were ranked according to their importance, and at the top of the list have been found the 22 MOE descriptors. The CR model produced results as good as PLS, and because of the way in which cross-validation has been done it is expected to be a valuable tool in prediction besides PLS model. The statistics obtained using nonlinear methods did not surpass those got with linear ones. The good statistic obtained for linear PLS and CR recommends these models to be used in prediction when it is difficult or impossible to make experimental measurements, for virtual screening, combinatorial library design, and efficient leads optimization.

  18. Simplified fate modelling in respect to ecotoxicological and human toxicological characterisation of emissions of chemical compounds

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout

    2011-01-01

    The impact assessment of chemical compounds in Life Cycle Impact Assessment (LCIA) and Environmental Risk Assessment (ERA) requires a vast amount of data on the properties of the chemical compounds being assessed. The purpose of the present study is to explore statistical options for reduction...... of the data demand associated with characterisation of chemical emissions in LCIA and ERA.Based on a USEtox™ characterisation factor set consisting of 3,073 data records, multi-dimensional bilinear models for emission compartment specific fate characterisation of chemical emissions were derived by application...... the independent chemical input parameters from the minimum data set, needed for characterisation in USEtox™, according to general availability, importance and relevance for fate factor prediction.Each approach (63% and 75% of the minimum data set needed for characterisation in USEtox™) yielded 66 meta...

  19. Experimental transmission electron microscopy studies and phenomenological model of bismuth-based superconducting compounds

    International Nuclear Information System (INIS)

    Elboussiri, Khalid

    1991-01-01

    The main part of this thesis is devoted to an experimental study by transmission electron microscopy of the different phases of the superconducting bismuth cuprates Bi_2Sr_2Ca_n_-_1Cu_nO_2_n_+_4. In high resolution electron microscopy, the two types of incommensurate modulation realized in these compounds have been observed. A model of structure has been proposed from which the simulated images obtained are consistent with observations. The medium resolution images correlated with the electron diffraction data have revealed existence of a multi-soliton regime with latent lock in phases of commensurate periods between 4b and 10b. At last, a description of different phases of these compounds as a result of superstructures from a disordered perovskite type structure is proposed (author) [fr

  20. Structural equation modelling of determinants of customer satisfaction of mobile network providers: Case of Kolkata, India

    Directory of Open Access Journals (Sweden)

    Shibashish Chakraborty

    2014-12-01

    Full Text Available The Indian market of mobile network providers is growing rapidly. India is the second largest market of mobile network providers in the world and there is intense competition among existing players. In such a competitive market, customer satisfaction becomes a key issue. The objective of this paper is to develop a customer satisfaction model of mobile network providers in Kolkata. The results indicate that generic requirements (an aggregation of output quality and perceived value, flexibility, and price are the determinants of customer satisfaction. This study offers insights for mobile network providers to understand the determinants of customer satisfaction.

  1. Fire emissions constrained by the synergistic use of formaldehyde and glyoxal SCIAMACHY columns in a two-compound inverse modelling framework

    Science.gov (United States)

    Stavrakou, T.; Muller, J.; de Smedt, I.; van Roozendael, M.; Vrekoussis, M.; Wittrock, F.; Richter, A.; Burrows, J.

    2008-12-01

    Formaldehyde (HCHO) and glyoxal (CHOCHO) are carbonyls formed in the oxidation of volatile organic compounds (VOCs) emitted by plants, anthropogenic activities, and biomass burning. They are also directly emitted by fires. Although this primary production represents only a small part of the global source for both species, yet it can be locally important during intense fire events. Simultaneous observations of formaldehyde and glyoxal retrieved from the SCIAMACHY satellite instrument in 2005 and provided by the BIRA/IASB and the Bremen group, respectively, are compared with the corresponding columns simulated with the IMAGESv2 global CTM. The chemical mechanism has been optimized with respect to HCHO and CHOCHO production from pyrogenically emitted NMVOCs, based on the Master Chemical Mechanism (MCM) and on an explicit profile for biomass burning emissions. Gas-to-particle conversion of glyoxal in clouds and in aqueous aerosols is considered in the model. In this study we provide top-down estimates for fire emissions of HCHO and CHOCHO precursors by performing a two- compound inversion of emissions using the adjoint of the IMAGES model. The pyrogenic fluxes are optimized at the model resolution. The two-compound inversion offers the advantage that the information gained from measurements of one species constrains the sources of both compounds, due to the existence of common precursors. In a first inversion, only the burnt biomass amounts are optimized. In subsequent simulations, the emission factors for key individual NMVOC compounds are also varied.

  2. Antibacterial Evaluation of Synthetic Thiazole Compounds In Vitro and In Vivo in a Methicillin-Resistant Staphylococcus aureus (MRSA) Skin Infection Mouse Model.

    Science.gov (United States)

    Mohammad, Haroon; Cushman, Mark; Seleem, Mohamed N

    2015-01-01

    The emergence of community-associated methicillin-resistant Staphylococcus aureus (MRSA), including strains resistant to current antibiotics, has contributed to an increase in the number of skin infections reported in humans in recent years. New therapeutic options are needed to counter this public health challenge. The aim of the present study was to examine the potential of thiazole compounds synthesized by our research group to be used topically to treat MRSA skin and wound infections. The broth microdilution method confirmed that the lead thiazole compound and four analogues are capable of inhibiting MRSA growth at concentrations as low as 1.3 μg/mL. Additionally, three compounds exhibited a synergistic relationship when combined with the topical antibiotic mupirocin against MRSA in vitro via the checkerboard assay. Thus the thiazole compounds have potential to be used alone or in combination with mupirocin against MRSA. When tested against human keratinocytes, four derivatives of the lead compound demonstrated an improved toxicity profile (were found to be non-toxic up to a concentration of 20 μg/mL). Utilizing a murine skin infection model, we confirmed that the lead compound and three analogues exhibited potent antimicrobial activity in vivo, with similar capability as the antibiotic mupirocin, as they reduced the burden of MRSA present in skin wounds by more than 90%. Taken altogether, the present study provides important evidence that these thiazole compounds warrant further investigation for development as novel topical antimicrobials to treat MRSA skin infections.

  3. Social models provide a norm of appropriate food intake for young women.

    Directory of Open Access Journals (Sweden)

    Lenny R Vartanian

    Full Text Available It is often assumed that social models influence people's eating behavior by providing a norm of appropriate food intake, but this hypothesis has not been directly tested. In three experiments, female participants were exposed to a low-intake model, a high-intake model, or no model (control condition. Experiments 1 and 2 used a remote-confederate manipulation and were conducted in the context of a cookie taste test. Experiment 3 used a live confederate and was conducted in the context of a task during which participants were given incidental access to food. Participants also rated the extent to which their food intake was influenced by a variety of factors (e.g., hunger, taste, how much others ate. In all three experiments, participants in the low-intake conditions ate less than did participants in the high-intake conditions, and also reported a lower perceived norm of appropriate intake. Furthermore, perceived norms of appropriate intake mediated the effects of the social model on participants' food intake. Despite the observed effects of the social models, participants were much more likely to indicate that their food intake was influenced by taste and hunger than by the behavior of the social models. Thus, social models appear to influence food intake by providing a norm of appropriate eating behavior, but people may be unaware of the influence of a social model on their behavior.

  4. Dendritic Macromer Replaces Sutures in Cataract Surgery; Promising Polymer Therapy for Paralyzed Dogs; Compound in Smoke Provides the Spark for Germination

    Science.gov (United States)

    King, Angela G.

    2005-03-01

    This Report surveys articles of interest to chemists that have been recently published in other science journals. Topics surveyed include reports that hydrogel offers an option to suturing the eye; polyethylene glycol aids recovery from spinal injury; and a compound in smoke increases germination rates. See Featured Molecules .

  5. Value-added strategy models to provide quality services in senior health business.

    Science.gov (United States)

    Yang, Ya-Ting; Lin, Neng-Pai; Su, Shyi; Chen, Ya-Mei; Chang, Yao-Mao; Handa, Yujiro; Khan, Hafsah Arshed Ali; Elsa Hsu, Yi-Hsin

    2017-06-20

    The rapid population aging is now a global issue. The increase in the elderly population will impact the health care industry and health enterprises; various senior needs will promote the growth of the senior health industry. Most senior health studies are focused on the demand side and scarcely on supply. Our study selected quality enterprises focused on aging health and analyzed different strategies to provide excellent quality services to senior health enterprises. We selected 33 quality senior health enterprises in Taiwan and investigated their excellent quality services strategies by face-to-face semi-structured in-depth interviews with CEO and managers of each enterprise in 2013. A total of 33 senior health enterprises in Taiwan. Overall, 65 CEOs and managers of 33 enterprises were interviewed individually. None. Core values and vision, organization structure, quality services provided, strategies for quality services. This study's results indicated four type of value-added strategy models adopted by senior enterprises to offer quality services: (i) residential care and co-residence model, (ii) home care and living in place model, (iii) community e-business experience model and (iv) virtual and physical portable device model. The common part in these four strategy models is that the services provided are elderly centered. These models offer virtual and physical integrations, and also offer total solutions for the elderly and their caregivers. Through investigation of successful strategy models for providing quality services to seniors, we identified opportunities to develop innovative service models and successful characteristics, also policy implications were summarized. The observations from this study will serve as a primary evidenced base for enterprises developing their senior market and, also for promoting the value co-creation possibility through dialogue between customers and those that deliver service. © The Author 2017. Published by Oxford

  6. Model compounds for heavy crude oil components and tetrameric acids: Characterization and interfacial behaviour

    Energy Technology Data Exchange (ETDEWEB)

    Nordgaard, Erland Loeken

    2009-07-01

    The tendency during the past decades in the quality of oil reserves shows that conventional crude oil is gradually being depleted and the demand being replaced by heavy crude oils. These oils contain more of a class high-molecular weight components termed asphaltenes. This class is mainly responsible for stable water-in-crude oil emulsions. Both heavy and lighter crude oils in addition contain substantial amounts of naphthenic acids creating naphthenate deposits in topside facilities. The asphaltene class is defined by solubility and consists of several thousand different structures which may behave differently in oil-water systems. The nature of possible sub fractions of the asphaltene has been received more attention lately, but still the properties and composition of such is not completely understood. In this work, the problem has been addressed by synthesizing model compounds for the asphaltenes, on the basis that an acidic function incorporated could be crucial. Such acidic, poly aromatic surfactants turned out to be highly inter facially active as studied by the pendant drop technique. Langmuir monolayer compressions combined with fluorescence of deposited films indicated that the interfacial activity was a result of an efficient packing of the aromatic cores in the molecules, giving stabilizing interactions at the o/w interface. Droplet size distributions of emulsions studied by PFG NMR and adsorption onto hydrophilic silica particles demonstrated the high affinity to o/w interfaces and that the efficient packing gave higher emulsion stability. Comparing to a model compound lacking the acidic group, it was obvious that sub fractions of asphaltenes that contain an acidic, or maybe similar hydrogen bonding functions, could be responsible for stable w/o emulsions. Indigenous tetrameric acids are the main constituent of calcium naphthenate deposits. Several synthetic model tetra acids have been prepared and their properties have been compared to the indigenous

  7. Impact of organic-mineral matter interactions on thermal reaction pathways for coal model compounds

    Energy Technology Data Exchange (ETDEWEB)

    Buchanan, A.C. III; Britt, P.F.; Struss, J.A. [Oak Ridge National Lab., TN (United States). Chemical and Analytical Sciences Div.

    1995-07-01

    Coal is a complex, heterogeneous solid that includes interdispersed mineral matter. However, knowledge of organic-mineral matter interactions is embryonic, and the impact of these interactions on coal pyrolysis and liquefaction is incomplete. Clay minerals, for example, are known to be effective catalysts for organic reactions. Furthermore, clays such as montmorillonite have been proposed to be key catalysts in the thermal alteration of lignin into vitrinite during the coalification process. Recent studies by Hatcher and coworkers on the evolution of coalified woods using microscopy and NMR have led them to propose selective, acid-catalyzed, solid state reaction chemistry to account for retained structural integrity in the wood. However, the chemical feasibility of such reactions in relevant solids is difficult to demonstrate. The authors have begun a model compound study to gain a better molecular level understanding of the effects in the solid state of organic-mineral matter interactions relevant to both coal formation and processing. To satisfy the need for model compounds that remain nonvolatile solids at temperatures ranging to 450 C, model compounds are employed that are chemically bound to the surface of a fumed silica (Si-O-C{sub aryl}linkage). The organic structures currently under investigation are phenethyl phenyl ether (C{sub 6}H{sub 5}CH{sub 2}CH{sub 2}OC{sub 6}H{sub 5}) derivatives, which serve as models for {beta}-alkyl aryl ether units that are present in lignin and lignitic coals. The solid-state chemistry of these materials at 200--450 C in the presence of interdispersed acid catalysts such as small particle size silica-aluminas and montmorillonite clay will be reported. Initial focus will be on defining the potential impact of these interactions on coal pyrolysis and liquefaction.

  8. Mathematical modeling of blood-gas kinetics for the volatile organic compounds isoprene and acetone

    International Nuclear Information System (INIS)

    King, J.

    2010-01-01

    Breath gas analysis is based on the compelling concept that the exhaled breath levels of endogenously produced volatile organic compounds (VOCs) can provide a direct, non-invasive window to the blood and hence, by inference, to the body. In this sense, breath VOCs are regarded as a comprehensive repository of valuable physiological and clinical information, that might be exploited in such diverse areas as diagnostics, therapeutic monitoring or general dynamic assessments of metabolic function, pharmacodynamics (e.g., in drug testing) and environmental exposure (e.g., in occupational health). Despite this enormous potential, the lack of standardized breath sampling regimes as well as the poor mechanistic understanding of VOC exhalation kinetics could cast a cloud over the widespread use of breath gas analysis in the biomedical sciences. In this context, a primary goal of the present thesis is to provide a better quantitative insight into the breath behavior of two prototypic VOCs, isoprene and acetone. A compartmental modeling framework is developed and validated by virtue of real-time breath measurements of these trace gases during distinct physiological states. In particular, the influence of various hemodynamic and ventilatory parameters on VOC concentrations in exhaled breath is investigated. This approach also complements previous steady state investigations in toxicology. From a phenomenological point of view, both acetone and isoprene concentrations in end-tidal breath are demonstrated to exhibit a reproducible non-steady state behavior during moderate workload challenges on a stationary bicycle. However, these dynamics depart drastically from what is expected on the basis of classical pulmonary inert gas elimination theory. More specifically, the start of exercise is accompanied by an abrupt increase in breath isoprene levels, usually by a factor of 3 to 4 compared with the steady state value during rest. This phase is followed by a gradual decline and the

  9. Provide a model to improve the performance of intrusion detection systems in the cloud

    OpenAIRE

    Foroogh Sedighi

    2016-01-01

    High availability of tools and service providers in cloud computing and the fact that cloud computing services are provided by internet and deal with public, have caused important challenges for new computing model. Cloud computing faces problems and challenges such as user privacy, data security, data ownership, availability of services, and recovery after breaking down, performance, scalability, programmability. So far, many different methods are presented for detection of intrusion in clou...

  10. Wind farms providing secondary frequency regulation: evaluating the performance of model-based receding horizon control

    Directory of Open Access Journals (Sweden)

    C. R. Shapiro

    2018-01-01

    Full Text Available This paper is an extended version of our paper presented at the 2016 TORQUE conference (Shapiro et al., 2016. We investigate the use of wind farms to provide secondary frequency regulation for a power grid using a model-based receding horizon control framework. In order to enable real-time implementation, the control actions are computed based on a time-varying one-dimensional wake model. This model describes wake advection and wake interactions, both of which play an important role in wind farm power production. In order to test the control strategy, it is implemented in a large-eddy simulation (LES model of an 84-turbine wind farm using the actuator disk turbine representation. Rotor-averaged velocity measurements at each turbine are used to provide feedback for error correction. The importance of including the dynamics of wake advection in the underlying wake model is tested by comparing the performance of this dynamic-model control approach to a comparable static-model control approach that relies on a modified Jensen model. We compare the performance of both control approaches using two types of regulation signals, RegA and RegD, which are used by PJM, an independent system operator in the eastern United States. The poor performance of the static-model control relative to the dynamic-model control demonstrates that modeling the dynamics of wake advection is key to providing the proposed type of model-based coordinated control of large wind farms. We further explore the performance of the dynamic-model control via composite performance scores used by PJM to qualify plants for regulation services or markets. Our results demonstrate that the dynamic-model-controlled wind farm consistently performs well, passing the qualification threshold for all fast-acting RegD signals. For the RegA signal, which changes over slower timescales, the dynamic-model control leads to average performance that surpasses the qualification threshold, but further

  11. Model for fusion and cool compound nucleus formation based on the fragmentation theory

    International Nuclear Information System (INIS)

    Malhotra, N.; Aroumougame, R.; Saroha, D.R.; Gupta, R.K.

    1986-01-01

    Collective potential energy surfaces are calculated in both the adiabatic and sudden approximations by using the asymmetric two-center shell model in the Strutinsky method. It is shown that fusion of two colliding heavy ions occurs by their crossing over of the adiabatic interaction barrier. The adiabatic scattering potentials present two barriers, whereas no barrier is shown to occur in sudden scattering potentials. The first barrier is obtained just past the saddle shape but is too low, such that a deep inelastic process is expected. The other, inner, barrier is high enough to let the system fall into the fusion well, whose excitation energy then determines whether a cool compound nucleus is produced or the fusion-fission process occurs. For a given compound nucleus, the excitation energy is found to be small for only a few target-projectile combinations, which increase as their mass asymmetry increases. Such target-projectile combinations which refer to a cool compound nucleus can be identified by a simple calculation of the fragmentation potential based on the ground state binding energies with Coulomb and proximity effects calculated at a constant relative separation of the two nuclei. Our calculations are made for the composite systems with 102 < or =Z < or =114

  12. Model for fusion and cool compound nucleus formation based on the fragmentation theory

    International Nuclear Information System (INIS)

    Malhotra, N.; Aroumougame, R.; Saroha, D.R.; Gupta, R.K.

    1985-07-01

    The collective potential energy surfaces are calculated in both the adiabatic and sudden approximations by using the asymmetric two centre shell model in Strutinsky method. It is shown that fusion of two colliding heavy ions occur by their crossing over of the adiabatic interaction barrier. The adiabatic scattering potentials present two barriers whereas no barrier is shown to occur in sudden scattering potentials. The first barrier is obtained just past the saddle shape but is too low, such that a deep inelastic process is expected. The other, inner, barrier is high enough to let the system fall into the fusion well, whose excitation energy then determine whether a cool compound nucleus is produced or the fusion-fission process occurs. For a given compound nucleus, the excitation energy is found to be small for only a few target-projectile combinations, which increase as their mass asymmetry increases. Such target-projectile combinations which refer to a cool compound nucleus, can be identified by a simple calculation of the fragmentation potential based on the ground state binding energies with Couloumb and proximity effects calculated at a constant relative separation of the two nuclei. Our calculations are made for the composite systems with 102<=Z<=114. (author)

  13. Photoproduction of hydrogen peroxide in aqueous solution from model compounds for chromophoric dissolved organic matter (CDOM)

    International Nuclear Information System (INIS)

    Clark, Catherine D.; Bruyn, Warren de; Jones, Joshua G.

    2014-01-01

    Highlights: • CDOM produces hydrogen peroxide in sunlit surface waters. • Quinone moieties have been proposed as the photo-active chromophore in CDOM. • Hydrogen peroxide is produced in irradiated aqueous quinone solutions. • Concentrations and production rates are comparable to humic and fulvic acids. • Optical properties post-irradiation were similar to CDOM. - Abstract: To explore whether quinone moieties are important in chromophoric dissolved organic matter (CDOM) photochemistry in natural waters, hydrogen peroxide (H 2 O 2 ) production and associated optical property changes were measured in aqueous solutions irradiated with a Xenon lamp for CDOM model compounds (dihydroquinone, benzoquinone, anthraquinone, napthoquinone, ubiquinone, humic acid HA, fulvic acid FA). All compounds produced H 2 O 2 with concentrations ranging from 15 to 500 μM. Production rates were higher for HA vs. FA (1.32 vs. 0.176 mM h −1 ); values ranged from 6.99 to 0.137 mM h −1 for quinones. Apparent quantum yields (Θ app ; measure of photochemical production efficiency) were higher for HA vs. FA (0.113 vs. 0.016) and ranged from 0.0018 to 0.083 for quinones. Dihydroquinone, the reduced form of benzoquinone, had a higher production rate and efficiency than its oxidized form. Post-irradiation, quinone compounds had absorption spectra similar to HA and FA and 3D-excitation–emission matrix fluorescence spectra (EEMs) with fluorescent peaks in regions associated with CDOM

  14. Photoproduction of hydrogen peroxide in aqueous solution from model compounds for chromophoric dissolved organic matter (CDOM).

    Science.gov (United States)

    Clark, Catherine D; de Bruyn, Warren; Jones, Joshua G

    2014-02-15

    To explore whether quinone moieties are important in chromophoric dissolved organic matter (CDOM) photochemistry in natural waters, hydrogen peroxide (H2O2) production and associated optical property changes were measured in aqueous solutions irradiated with a Xenon lamp for CDOM model compounds (dihydroquinone, benzoquinone, anthraquinone, napthoquinone, ubiquinone, humic acid HA, fulvic acid FA). All compounds produced H2O2 with concentrations ranging from 15 to 500 μM. Production rates were higher for HA vs. FA (1.32 vs. 0.176 mM h(-1)); values ranged from 6.99 to 0.137 mM h(-1) for quinones. Apparent quantum yields (Θ app; measure of photochemical production efficiency) were higher for HA vs. FA (0.113 vs. 0.016) and ranged from 0.0018 to 0.083 for quinones. Dihydroquinone, the reduced form of benzoquinone, had a higher production rate and efficiency than its oxidized form. Post-irradiation, quinone compounds had absorption spectra similar to HA and FA and 3D-excitation-emission matrix fluorescence spectra (EEMs) with fluorescent peaks in regions associated with CDOM. Copyright © 2014 Elsevier Ltd. All rights reserved.

  15. Compound toxicity screening and structure-activity relationship modeling in Escherichia coli.

    Science.gov (United States)

    Planson, Anne-Gaëlle; Carbonell, Pablo; Paillard, Elodie; Pollet, Nicolas; Faulon, Jean-Loup

    2012-03-01

    Synthetic biology and metabolic engineering are used to develop new strategies for producing valuable compounds ranging from therapeutics to biofuels in engineered microorganisms. When developing methods for high-titer production cells, toxicity is an important element to consider. Indeed the production rate can be limited due to toxic intermediates or accumulation of byproducts of the heterologous biosynthetic pathway of interest. Conversely, highly toxic molecules are desired when designing antimicrobials. Compound toxicity in bacteria plays a major role in metabolic engineering as well as in the development of new antibacterial agents. Here, we screened a diversified chemical library of 166 compounds for toxicity in Escherichia coli. The dataset was built using a clustering algorithm maximizing the chemical diversity in the library. The resulting assay data was used to develop a toxicity predictor that we used to assess the toxicity of metabolites throughout the metabolome. This new tool for predicting toxicity can thus be used for fine-tuning heterologous expression and can be integrated in a computational-framework for metabolic pathway design. Many structure-activity relationship tools have been developed for toxicology studies in eukaryotes [Valerio (2009), Toxicol Appl Pharmacol, 241(3): 356-370], however, to the best of our knowledge we present here the first E. coli toxicity prediction web server based on QSAR models (EcoliTox server: http://www.issb.genopole.fr/∼faulon/EcoliTox.php). Copyright © 2011 Wiley Periodicals, Inc.

  16. Comparisons of aerosol optical depth provided by seviri satellite observations and CAMx air quality modelling

    Science.gov (United States)

    Fernandes, A.; Riffler, M.; Ferreira, J.; Wunderle, S.; Borrego, C.; Tchepel, O.

    2015-04-01

    Satellite data provide high spatial coverage and characterization of atmospheric components for vertical column. Additionally, the use of air pollution modelling in combination with satellite data opens the challenging perspective to analyse the contribution of different pollution sources and transport processes. The main objective of this work is to study the AOD over Portugal using satellite observations in combination with air pollution modelling. For this purpose, satellite data provided by Spinning Enhanced Visible and Infra-Red Imager (SEVIRI) on-board the geostationary Meteosat-9 satellite on AOD at 550 nm and modelling results from the Chemical Transport Model (CAMx - Comprehensive Air quality Model) were analysed. The study period was May 2011 and the aim was to analyse the spatial variations of AOD over Portugal. In this study, a multi-temporal technique to retrieve AOD over land from SEVIRI was used. The proposed method takes advantage of SEVIRI's high temporal resolution of 15 minutes and high spatial resolution. CAMx provides the size distribution of each aerosol constituent among a number of fixed size sections. For post processing, CAMx output species per size bin have been grouped into total particulate sulphate (PSO4), total primary and secondary organic aerosols (POA + SOA), total primary elemental carbon (PEC) and primary inert material per size bin (CRST1 to CRST_4) to be used in AOD quantification. The AOD was calculated by integration of aerosol extinction coefficient (Qext) on the vertical column. The results were analysed in terms of temporal and spatial variations. The analysis points out that the implemented methodology provides a good spatial agreement between modelling results and satellite observation for dust outbreak studied (10th -17th of May 2011). A correlation coefficient of r=0.79 was found between the two datasets. This work provides relevant background to start the integration of these two different types of the data in order

  17. The dynamic information architecture system : a simulation framework to provide interoperability for process models

    International Nuclear Information System (INIS)

    Hummel, J. R.; Christiansen, J. H.

    2002-01-01

    As modeling and simulation becomes a more important part of the day-to-day activities in industry and government, organizations are being faced with the vexing problem of how to integrate a growing suite of heterogeneous models both within their own organizations and between organizations. The Argonne National Laboratory, which is operated by the University of Chicago for the United States Department of Energy, has developed the Dynamic Information Architecture System (DIAS) to address such problems. DIAS is an object-oriented, subject domain independent framework that is used to integrate legacy or custom-built models and applications. In this paper we will give an overview of the features of DIAS and give examples of how it has been used to integrate models in a number of applications. We shall also describe some of the key supporting DIAS tools that provide seamless interoperability between models and applications

  18. Nucleon-nucleon interaction in the quark-compound-bag model

    International Nuclear Information System (INIS)

    Simonov, Yu.A.

    1982-01-01

    The NN potential is investigated in the framework of the quark-compound-bag model. The cluster decomposition of the total six-quark wave function are obtained. The resulting potential is nonlocal and energy dependent with coefficients which can be derived both phenomenologically and theoretically. Stringent conditions exist for those coefficients. As an example the NN potentials for the 3 S 1 and 1 S 0 states are presented. The properties of the wave functions are studied both in the configurational and momentum space

  19. Repair of model compounds of photoinduced lesions in DNA. Electrochemical approaches

    International Nuclear Information System (INIS)

    Boussicault, F.

    2006-09-01

    The goal of this work is to better understand the repair mechanism of photoinduced lesions in DNA (cyclobutane dimers and pyrimidine (6-4) pyrimidone adducts) by photolyase redox enzymes, using tools and concepts of molecular electrochemistry. Thanks to the study of model compounds of cyclobutane lesions by cyclic voltametry, we have been able to mimic the key step of the enzymatic repair (dissociative electron transfer) and to monitor the repair of model compounds by Escherichia coli DNA photolyase. From these results, we have discussed the repair mechanism, especially the stepwise or concerted character of the process. Repair mechanism of (6-4) adducts is not known now, but a possible pathway implies an electron transfer coupled to the cleavage of two bonds in the closed form of the lesions (oxetanes). Voltammetric study of reduction and oxidation of model oxetanes and their repair by E. coli DNA photolyase gave some experimental evidence confirming the proposed mechanism and allowing a better understanding of it. (author)

  20. Effect of Selected Mercapto Flavor Compounds on Acrylamide Elimination in a Model System

    Directory of Open Access Journals (Sweden)

    Zhiyong Xiong

    2017-05-01

    Full Text Available The effect of four mercapto flavor compounds (1,2-ethanedithiol, 1-butanethiol, 2-methyl-3-furanthiol, and 2-furanmethanethiol on acrylamide elimination were investigated in model systems. The obtained results showed that mercaptans assayed were effective in elimination arylamide in a model system. Their reactivities for decreasing acrylamide content depended on mercaptan’s molecular structure and acrylamide disappearance decreased in the following order: 1,2-ethanedithiol > 2-methyl-3-furanthiol > 1-butanethiol > 2-furanmethanethiol. Mercaptans were added to acrylamide to produce the corresponding 3-(alkylthio propionamides. This reaction was irreversible and only trace amounts of acrylamide were formed by thermal heating of 3-(alkylthio propanamide. Although a large amount disappeared, only part of the acrylamide conversed into 3-(alkylthio propionamides. All of these results constitute a fundamental proof of the complexity of the reactions involved in the removal of free acrylamide in foods. This implies mercapto flavor/aroma may directly or indirectly reduce the level of acrylamide in food processing. This study could be regarded as a pioneer contribution on acrylamide elimination in a model system by the addition of mercapto flavor compounds.

  1. Molecules and Models The molecular structures of main group element compounds

    CERN Document Server

    Haaland, Arne

    2008-01-01

    This book provides a systematic description of the molecular structures and bonding in simple compounds of the main group elements with particular emphasis on bond distances, bond energies and coordination geometries. The description includes the structures of hydrogen, halogen and methyl derivatives of the elements in each group, some of these molecules are ionic, some polar covalent. The survey of molecules whose structures conform to well-established trends is followed byrepresentative examples of molecules that do not conform. We also describe electron donor-acceptor and hydrogen bonded co

  2. The catalytic ozonization of model lignin compounds in the presence of Fe(III) ions

    Science.gov (United States)

    Ben'ko, E. M.; Mukovnya, A. V.; Lunin, V. V.

    2007-05-01

    The ozonization of several model lignin compounds (guaiacol, 2,6-dimethoxyphenol, phenol, and vanillin) was studied in acid media in the presence of iron(III) ions. It was found that Fe3+ did not influence the initial rate of the reactions between model phenols and ozone but accelerated the oxidation of intermediate ozonolysis products. The metal concentration dependences of the total ozone consumption and effective rate constants of catalytic reaction stages were determined. Data on reactions in the presence of oxalic acid as a competing chelate ligand showed that complex formation with Fe3+ was the principal factor that accelerated the ozonolysis of model phenols at the stage of the oxidation of carboxylic dibasic acids and C2 aldehydes formed as intermediate products.

  3. Predictive QSPR Modelling for the Second Virial Coefficient of the Pure Organic Compounds.

    Science.gov (United States)

    Mokshyna, E; Polishchuk, P G; Nedostup, V I; Kuzmin, V E

    2015-01-01

    In this article we developed a system of the predictive models for the second virial coefficients of the pure compounds. Second virial coefficient is the property derived from the virial equation of state, and is of particular interest as it describes pair intermolecular interactions. The two-layer QSPR models were developed, which exploited the well-known physical equations and allowed us to include this information into traditional QSPR methodology. This shows some new perspectives for work with temperature-dependent properties. It was shown that 2D descriptors can be successfully used for modeling of complex thermodynamic properties like virial coefficients. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Alternative host models for Testing Anti-Protozoal or Antifungal Compounds and fungal infection.

    Science.gov (United States)

    Torrecilhas, Ana Claudia; Xander, Patricia; Ferreira, Karen Spadari; Batista, Wagner Luiz

    2018-04-12

    The neglected tropical diseases (NTDs) are caused by several parasites, fungi, bacteria and viruses and affect more than one billion people in the world. The control and prevention against NTDs need implementation of alternative methods for testing new compounds against these diseases. For the implementation of alternative methods, it is necessary to apply the principles of replacement, reduction and refinement (the 3Rs) for the use of laboratory animals. Accordingly, the present review addressed a variety of alternative models to study the infections caused by protozoa and fungi. Overall, vertebrate and invertebrate models of fungal infection have been used to elucidate hostpathogen interactions. However, until now the insect model has not been used in protozoal studies as an alternative method, but there is interest in the scientific community to try new tools to screen alternative drugs to control and prevent protozoal infections. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  5. Comparison of receptor models for source apportionment of volatile organic compounds in Beijing, China

    International Nuclear Information System (INIS)

    Song Yu; Dai Wei; Shao Min; Liu Ying; Lu Sihua; Kuster, William; Goldan, Paul

    2008-01-01

    Identifying the sources of volatile organic compounds (VOCs) is key to reducing ground-level ozone and secondary organic aerosols (SOAs). Several receptor models have been developed to apportion sources, but an intercomparison of these models had not been performed for VOCs in China. In the present study, we compared VOC sources based on chemical mass balance (CMB), UNMIX, and positive matrix factorization (PMF) models. Gasoline-related sources, petrochemical production, and liquefied petroleum gas (LPG) were identified by all three models as the major contributors, with UNMIX and PMF producing quite similar results. The contributions of gasoline-related sources and LPG estimated by the CMB model were higher, and petrochemical emissions were lower than in the UNMIX and PMF results, possibly because the VOC profiles used in the CMB model were for fresh emissions and the profiles extracted from ambient measurements by the two-factor analysis models were 'aged'. - VOCs sources were similar for three models with CMB showing a higher estimate for vehicles

  6. Comparison of receptor models for source apportionment of volatile organic compounds in Beijing, China

    Energy Technology Data Exchange (ETDEWEB)

    Song Yu; Dai Wei [Department of Environmental Sciences, Peking University, Beijing 100871 (China); Shao Min [State Joint Key Laboratory of Environmental Simulation and Pollution Control, Peking University, Beijing 100871 (China)], E-mail: mshao@pku.edu.cn; Liu Ying; Lu Sihua [State Joint Key Laboratory of Environmental Simulation and Pollution Control, Peking University, Beijing 100871 (China); Kuster, William; Goldan, Paul [Chemical Sciences Division, NOAA Earth System Research Laboratory, Boulder, CO 80305 (United States)

    2008-11-15

    Identifying the sources of volatile organic compounds (VOCs) is key to reducing ground-level ozone and secondary organic aerosols (SOAs). Several receptor models have been developed to apportion sources, but an intercomparison of these models had not been performed for VOCs in China. In the present study, we compared VOC sources based on chemical mass balance (CMB), UNMIX, and positive matrix factorization (PMF) models. Gasoline-related sources, petrochemical production, and liquefied petroleum gas (LPG) were identified by all three models as the major contributors, with UNMIX and PMF producing quite similar results. The contributions of gasoline-related sources and LPG estimated by the CMB model were higher, and petrochemical emissions were lower than in the UNMIX and PMF results, possibly because the VOC profiles used in the CMB model were for fresh emissions and the profiles extracted from ambient measurements by the two-factor analysis models were 'aged'. - VOCs sources were similar for three models with CMB showing a higher estimate for vehicles.

  7. Comparing consumer-directed and agency models for providing supportive services at home.

    Science.gov (United States)

    Benjamin, A E; Matthias, R; Franke, T M

    2000-04-01

    To examine the service experiences and outcomes of low-income Medicaid beneficiaries with disabilities under two different models for organizing home-based personal assistance services: agency-directed and consumer-directed. A survey of a random sample of 1,095 clients, age 18 and over, who receive services in California's In-Home Supportive Services (IHSS) program funded primarily by Medicaid. Other data were obtained from the California Management and Payrolling System (CMIPS). The sample was stratified by service model (agency-directed or consumer-directed), client age (over or under age 65), and severity. Data were collected on client demographics, condition/functional status, and supportive service experience. Outcome measures were developed in three areas: safety, unmet need, and service satisfaction. Factor analysis was used to reduce multiple outcome measures to nine dimensions. Multiple regression analysis was used to assess the effect of service model on each outcome dimension, taking into account the client-provider relationship, client demographics, and case mix. Recipients of IHSS services as of mid-1996 were interviewed by telephone. The survey was conducted in late 1996 and early 1997. On various outcomes, recipients in the consumer-directed model report more positive outcomes than those in the agency model, or they report no difference. Statistically significant differences emerge on recipient safety, unmet needs, and service satisfaction. A family member present as a paid provider is also associated with more positive reported outcomes within the consumer-directed model, but model differences persist even when this is taken into account. Although both models have strengths and weaknesses, from a recipient perspective the consumer-directed model is associated with more positive outcomes. Although health professionals have expressed concerns about the capacity of consumer direction to assure quality, particularly with respect to safety, meeting unmet

  8. MODEL OF PROVIDING WITH DEVELOPMENT STRATEGY FOR INFORMATION TECHNOLOGIES IN AN ORGANIZATION

    Directory of Open Access Journals (Sweden)

    A. A. Kuzkin

    2015-03-01

    Full Text Available Subject of research. The paper presents research and instructional tools for assessment of providing with the development strategy for information technologies in an organization. Method. The corresponding assessment model is developed which takes into consideration IT-processes equilibrium according to selected efficiency factors of information technologies application. Basic results. The model peculiarity resides in applying neuro-fuzzy approximators where the conclusion is drawn upon fuzzy logic, and membership functions are adjusted through the use of neural networks. For the adequacy testing of the suggested model, due diligence result analysis has been carried out for the IT-strategy executed in the “Navigator” group of companies at the stage of implementation and support of new technologies and production methods. Data visualization with a circle diagram is applied for the comparative evaluation of the analysis results. The chosen model adequacy is proved by the agreement between predictive assessments for IT-strategy performance targets derived by means of the fuzzy cognitive model over 12 months planning horizon and the real values of these targets upon the expiry of the given planning term. Practical significance. The developed model application gives the possibility to solve the problem of sustainability assessment for the process of providing the required IT-strategy realization level based upon the fuzzy cognitive map analysis and to reveal IT-objectives changing tendencies for an organization over the stated planning interval.

  9. A systematics of optical model compound nucleus formation cross sections for neutrons, proton, deuteron, 3He and alpha particle incidents

    International Nuclear Information System (INIS)

    Murata, Toru

    2000-01-01

    Simple formulae to reproduce the optical model compound nucleus formation cross sections for neutron, proton, deuteron, triton, 3 He and alpha particles are presented for target nuclei of light to medium weight mass region. (author)

  10. Simulation model for transcervical laryngeal injection providing real-time feedback.

    Science.gov (United States)

    Ainsworth, Tiffiny A; Kobler, James B; Loan, Gregory J; Burns, James A

    2014-12-01

    This study aimed to develop and evaluate a model for teaching transcervical laryngeal injections. A 3-dimensional printer was used to create a laryngotracheal framework based on de-identified computed tomography images of a human larynx. The arytenoid cartilages and intrinsic laryngeal musculature were created in silicone from clay casts and thermoplastic molds. The thyroarytenoid (TA) muscle was created with electrically conductive silicone using metallic filaments embedded in silicone. Wires connected TA muscles to an electrical circuit incorporating a cell phone and speaker. A needle electrode completed the circuit when inserted in the TA during simulated injection, providing real-time feedback of successful needle placement by producing an audible sound. Face validation by the senior author confirmed appropriate tactile feedback and anatomical realism. Otolaryngologists pilot tested the model and completed presimulation and postsimulation questionnaires. The high-fidelity simulation model provided tactile and audio feedback during needle placement, simulating transcervical vocal fold injections. Otolaryngology residents demonstrated higher comfort levels with transcervical thyroarytenoid injection on postsimulation questionnaires. This is the first study to describe a simulator for developing transcervical vocal fold injection skills. The model provides real-time tactile and auditory feedback that aids in skill acquisition. Otolaryngologists reported increased confidence with transcervical injection after using the simulator. © The Author(s) 2014.

  11. Multienzyme Immobilized Polymeric Membrane Reactor for the Transformation of a Lignin Model Compound

    Directory of Open Access Journals (Sweden)

    Rupam Sarma

    2018-04-01

    Full Text Available We have developed an integrated, multienzyme functionalized membrane reactor for bioconversion of a lignin model compound involving enzymatic catalysis. The membrane bioreactors were fabricated through the layer-by-layer assembly approach to immobilize three different enzymes (glucose oxidase, peroxidase and laccase into pH-responsive membranes. This novel membrane reactor couples the in situ generation of hydrogen peroxide (by glucose oxidase to oxidative conversion of a lignin model compound, guaiacylglycerol-β-guaiacyl ether (GGE. Preliminary investigation of the efficacy of these functional membranes towards GGE degradation is demonstrated under convective flow mode. Over 90% of the initial feed could be degraded with the multienzyme immobilized membranes at a residence time of approximately 22 s. GGE conversion product analysis revealed the formation of oligomeric oxidation products upon reaction with peroxidase, which may be a potential hazard to membrane bioreactors. These oxidation products could further be degraded by laccase enzymes in the multienzymatic membranes, explaining the potential of multi enzyme membrane reactors. The multienzyme incorporated membrane reactors were active for more than 30 days of storage time at 4 °C. During this time span, repetitive use of the membrane reactor was demonstrated involving 5–6 h of operation time for each cycle. The membrane reactor displayed encouraging performance, losing only 12% of its initial activity after multiple cycles of operation.

  12. Use on non-conjugate prior distributions in compound failure models. Final technical report

    International Nuclear Information System (INIS)

    Shultis, J.K.; Johnson, D.E.; Milliken, G.A.; Eckhoff, N.D.

    1981-12-01

    Several theoretical and computational techniques are presented for compound failure models in which the failure rate or failure probability for a class of components is considered to be a random variable. Both the failure-on-demand and failure-rate situation are considered. Ten different prior families are presented for describing the variation or uncertainty of the failure parameter. Methods considered for estimating values for the prior parameters from a given set of failure data are (1) matching data moments to those of the prior distribution, (2) matching data moments to those of the compound marginal distribution, and (3) the marginal maximum likelihood method. Numerical methods for computing the parameter estimators for all ten prior families are presented, as well as methods for obtaining estimates of the variances and covariance of the parameter estimators, it is shown that various confidence, probability, and tolerance intervals can be evaluated. Finally, to test the resulting failure models against the given failure data, generalized chi-squage and Kolmogorov-Smirnov goodness-of-fit tests are proposed together with a test to eliminate outliers from the failure data. Computer codes based on the results presented here have been prepared and are presented in a companion report

  13. Compounds from silicones alter enzyme activity in curing barnacle glue and model enzymes.

    Science.gov (United States)

    Rittschof, Daniel; Orihuela, Beatriz; Harder, Tilmann; Stafslien, Shane; Chisholm, Bret; Dickinson, Gary H

    2011-02-17

    Attachment strength of fouling organisms on silicone coatings is low. We hypothesized that low attachment strength on silicones is, in part, due to the interaction of surface available components with natural glues. Components could alter curing of glues through bulk changes or specifically through altered enzyme activity. GC-MS analysis of silicone coatings showed surface-available siloxanes when the coatings were gently rubbed with a cotton swab for 15 seconds or given a 30 second rinse with methanol. Mixtures of compounds were found on 2 commercial and 8 model silicone coatings. The hypothesis that silicone components alter glue curing enzymes was tested with curing barnacle glue and with commercial enzymes. In our model, barnacle glue curing involves trypsin-like serine protease(s), which activate enzymes and structural proteins, and a transglutaminase which cross-links glue proteins. Transglutaminase activity was significantly altered upon exposure of curing glue from individual barnacles to silicone eluates. Activity of purified trypsin and, to a greater extent, transglutaminase was significantly altered by relevant concentrations of silicone polymer constituents. Surface-associated silicone compounds can disrupt glue curing and alter enzyme properties. Altered curing of natural glues has potential in fouling management.

  14. Evolving provider payment models and patient access to innovative medical technology.

    Science.gov (United States)

    Long, Genia; Mortimer, Richard; Sanzenbacher, Geoffrey

    2014-12-01

    Abstract Objective: To investigate the evolving use and expected impact of pay-for-performance (P4P) and risk-based provider reimbursement on patient access to innovative medical technology. Structured interviews with leading private payers representing over 110 million commercially-insured lives exploring current and planned use of P4P provider payment models, evidence requirements for technology assessment and new technology coverage, and the evolving relationship between the two topics. Respondents reported rapid increases in the use of P4P and risk-sharing programs, with roughly half of commercial lives affected 3 years ago, just under two-thirds today, and an expected three-quarters in 3 years. All reported well-established systems for evaluating new technology coverage. Five of nine reported becoming more selective in the past 3 years in approving new technologies; four anticipated that in the next 3 years there will be a higher evidence requirement for new technology access. Similarly, four expected it will become more difficult for clinically appropriate but costly technologies to gain coverage. All reported planning to rely more on these types of provider payment incentives to control costs, but didn't see them as a substitute for payer technology reviews and coverage limitations; they each have a role to play. Interviews limited to nine leading payers with models in place; self-reported data. Likely implications include a more uncertain payment environment for providers, and indirectly for innovative medical technology and future investment, greater reliance on quality and financial metrics, and increased evidence requirements for favorable coverage and utilization decisions. Increasing provider financial risk may challenge the traditional technology adoption paradigm, where payers assumed a 'gatekeeping' role and providers a countervailing patient advocacy role with regard to access to new technology. Increased provider financial risk may result in an

  15. Statistical Assessment of Solvent Mixture Models Used for Separation of Biological Active Compounds

    Directory of Open Access Journals (Sweden)

    Lorentz Jäntschi

    2008-08-01

    Full Text Available Two mathematical models with seven and six parameters have been created for use as methods for identification of the optimum mobile phase in chromatographic separations. A series of chromatographic response functions were proposed and implemented in order to assess and validate the models. The assessment was performed on a set of androstane isomers. Pearson, Spearman, Kendall tau-a,b,c and Goodman-Kruskal correlation coefficients were used in order to identify and to quantify the link and its nature (quantitative, categorical, semi-quantitative, both quantitative and categorical between experimental values and the values estimated by the mathematical models. The study revealed that the six parameter model is valid and reliable for five chromatographic response factors (retardation factor, retardation factor ordered ascending by the chromatographic peak, resolution of pairs of compound, resolution matrix of successive chromatographic peaks, and quality factor. Furthermore, the model could be used as an instrument in analysis of the quality of experimental data. The results obtained by applying the model with six parameters for deviations of rank sums suggest that the data of the experiment no. 8 are questionable.

  16. APPLICATION OF A C-13 NMR TOPOLOGICAL MODEL TO THE STRUCTURE ELUCIDATION OF ORGANIC COMPOUNDS

    Institute of Scientific and Technical Information of China (English)

    袁身刚; 彭琛; 郑崇直

    1992-01-01

    This paper presents an approach which can elucidate automatically the structures of simple organic compounds from their C-13 NMR spectral data by using a computer. Based on a substructure/C-13 NMR chemical shift topological correlation model, the approach deduces the candidate substructures and the constraints for the substructure assembling from the molecular formula and C-13 NMR spectral data. Then, candidate structures are generated under these constraints by assembling the candidate substructures in a partial superposition manner. Candidate substructures or structures are evaluated once they are generated in order to eliminate those conflicting with the original data as early as possible. The evaluation of a (sub)structure is mainly carried out by simulating its C-13 NMR (sub) spectrum, which is again based on the model, and comparing the simulated spectrum with the original data.

  17. Core-level satellites and outer core-level multiplet splitting in Mn model compounds

    International Nuclear Information System (INIS)

    Nelson, A. J.; Reynolds, John G.; Roos, Joseph W.

    2000-01-01

    We report a systematic study of the Mn 2p, 3s, and 3p core-level photoemission and satellite structures for Mn model compounds. Charge transfer from the ligand state to the 3d metal state is observed and is distinguished by prominent shake-up satellites. We also observe that the Mn 3s multiplet splitting becomes smaller as the Mn oxidation state increases, and that 3s-3d electron correlation reduces the branching ratio of the 7 S: 5 S states in the Mn 3s spectra. In addition, as the ligand electronegativity decreases, the spin-state purity is lost in the 3s spectra, as evidenced by peak broadening. Our results are best understood in terms of the configuration-interaction model including intrashell electron correlation, charge transfer, and final-state screening. (c) 2000 American Vacuum Society

  18. The Compound Binomial Risk Model with Randomly Charging Premiums and Paying Dividends to Shareholders

    Directory of Open Access Journals (Sweden)

    Xiong Wang

    2013-01-01

    Full Text Available Based on characteristics of the nonlife joint-stock insurance company, this paper presents a compound binomial risk model that randomizes the premium income on unit time and sets the threshold for paying dividends to shareholders. In this model, the insurance company obtains the insurance policy in unit time with probability and pays dividends to shareholders with probability when the surplus is no less than . We then derive the recursive formulas of the expected discounted penalty function and the asymptotic estimate for it. And we will derive the recursive formulas and asymptotic estimates for the ruin probability and the distribution function of the deficit at ruin. The numerical examples have been shown to illustrate the accuracy of the asymptotic estimations.

  19. Cutting Edge PBPK Models and Analyses: Providing the Basis for Future Modeling Efforts and Bridges to Emerging Toxicology Paradigms

    Directory of Open Access Journals (Sweden)

    Jane C. Caldwell

    2012-01-01

    Full Text Available Physiologically based Pharmacokinetic (PBPK models are used for predictions of internal or target dose from environmental and pharmacologic chemical exposures. Their use in human risk assessment is dependent on the nature of databases (animal or human used to develop and test them, and includes extrapolations across species, experimental paradigms, and determination of variability of response within human populations. Integration of state-of-the science PBPK modeling with emerging computational toxicology models is critical for extrapolation between in vitro exposures, in vivo physiologic exposure, whole organism responses, and long-term health outcomes. This special issue contains papers that can provide the basis for future modeling efforts and provide bridges to emerging toxicology paradigms. In this overview paper, we present an overview of the field and introduction for these papers that includes discussions of model development, best practices, risk-assessment applications of PBPK models, and limitations and bridges of modeling approaches for future applications. Specifically, issues addressed include: (a increased understanding of human variability of pharmacokinetics and pharmacodynamics in the population, (b exploration of mode of action hypotheses (MOA, (c application of biological modeling in the risk assessment of individual chemicals and chemical mixtures, and (d identification and discussion of uncertainties in the modeling process.

  20. Modeling volatile organic compounds sorption on dry building materials using double-exponential model

    International Nuclear Information System (INIS)

    Deng, Baoqing; Ge, Di; Li, Jiajia; Guo, Yuan; Kim, Chang Nyung

    2013-01-01

    A double-exponential surface sink model for VOCs sorption on building materials is presented. Here, the diffusion of VOCs in the material is neglected and the material is viewed as a surface sink. The VOCs concentration in the air adjacent to the material surface is introduced and assumed to always maintain equilibrium with the material-phase concentration. It is assumed that the sorption can be described by mass transfer between the room air and the air adjacent to the material surface. The mass transfer coefficient is evaluated from the empirical correlation, and the equilibrium constant can be obtained by linear fitting to the experimental data. The present model is validated through experiments in small and large test chambers. The predicted results accord well with the experimental data in both the adsorption stage and desorption stage. The model avoids the ambiguity of model constants found in other surface sink models and is easy to scale up

  1. Laboratory evaluation of a gasifier particle sampling system using model compounds of different particle morphology

    Energy Technology Data Exchange (ETDEWEB)

    Nilsson, Patrik T.; Malik, Azhar; Pagels, Joakim; Lindskog, Magnus; Rissler, Jenny; Gudmundsson, Anders; Bohgard, Mats; Sanati, Mehri [Lund University, Division of Ergonomics and Aerosol Technology, P.O. Box 118, Lund (Sweden)

    2011-07-15

    The objective of this work was to design and evaluate an experimental setup to be used for field studies of particle formation in biomass gasification processes. The setup includes a high-temperature dilution probe and a denuder to separate solid particles from condensable volatile material. The efficiency of the setup to remove volatile material from the sampled stream and the influence from condensation on particles with different morphologies is presented. In order to study the sampling setup model, aerosols were created with a nebulizer to produce compact and solid KCl particles and a diffusion flame burner to produce agglomerated and irregular soot particles. The nebulizer and soot generator was followed by an evaporation-condensation section where volatile material, dioctylsebacete (DOS), was added to the system as a tar model compound. The model aerosol particles were heated to 200 C to create a system containing both solid particles and volatile organic material in gas phase. The heated aerosol particles were sampled and diluted at the same temperature with the dilution probe. Downstream the probe, the DOS was adsorbed in the denuder. This was achieved by slowly decreasing the temperature of the diluted sample towards ambient level in the denuder. Thereby the supersaturation of organic vapors was reduced which decreased the probability for tar condensation and nucleation of new particles. Both the generation system and the sampling technique gave reproducible results. A DOS collection efficiency of >99% was achieved if the denuder inlet concentration was diluted to less than 1-6 mg/m{sup 3} depending on the denuder flow rate. Concentrations higher than that lead to significant impact on the resulting KCl size distribution. The choice of model compounds was done to study the effect from the particle morphology on the achieved particle characteristics after the sampling setup. When similar amounts of volatile material condensed on soot agglomerates and

  2. Reliability constrained decision model for energy service provider incorporating demand response programs

    International Nuclear Information System (INIS)

    Mahboubi-Moghaddam, Esmaeil; Nayeripour, Majid; Aghaei, Jamshid

    2016-01-01

    Highlights: • The operation of Energy Service Providers (ESPs) in electricity markets is modeled. • Demand response as the cost-effective solution is used for energy service provider. • The market price uncertainty is modeled using the robust optimization technique. • The reliability of the distribution network is embedded into the framework. • The simulation results demonstrate the benefits of robust framework for ESPs. - Abstract: Demand response (DR) programs are becoming a critical concept for the efficiency of current electric power industries. Therefore, its various capabilities and barriers have to be investigated. In this paper, an effective decision model is presented for the strategic behavior of energy service providers (ESPs) to demonstrate how to participate in the day-ahead electricity market and how to allocate demand in the smart distribution network. Since market price affects DR and vice versa, a new two-step sequential framework is proposed, in which unit commitment problem (UC) is solved to forecast the expected locational marginal prices (LMPs), and successively DR program is applied to optimize the total cost of providing energy for the distribution network customers. This total cost includes the cost of purchased power from the market and distributed generation (DG) units, incentive cost paid to the customers, and compensation cost of power interruptions. To obtain compensation cost, the reliability evaluation of the distribution network is embedded into the framework using some innovative constraints. Furthermore, to consider the unexpected behaviors of the other market participants, the LMP prices are modeled as the uncertainty parameters using the robust optimization technique, which is more practical compared to the conventional stochastic approach. The simulation results demonstrate the significant benefits of the presented framework for the strategic performance of ESPs.

  3. A Global Remote Laboratory Experimentation Network and the Experiment Service Provider Business Model and Plans

    Directory of Open Access Journals (Sweden)

    Tor Ivar Eikaas

    2003-07-01

    Full Text Available This paper presents results from the IST KAII Trial project ReLAX - Remote LAboratory eXperimentation trial (IST 1999-20827, and contributes with a framework for a global remote laboratory experimentation network supported by a new business model. The paper presents this new Experiment Service Provider business model that aims at bringing physical experimentation back into the learning arena, where remotely operable laboratory experiments used in advanced education and training schemes are made available to a global education and training market in industry and academia. The business model is based on an approach where individual experiment owners offer remote access to their high-quality laboratory facilities to users around the world. The usage can be for research, education, on-the-job training etc. The access to these facilities is offered via an independent operating company - the Experiment Service Provider. The Experiment Service Provider offers eCommerce services like booking, access control, invoicing, dispute resolution, quality control, customer evaluation services and a unified Lab Portal.

  4. Providing comprehensive and consistent access to astronomical observatory archive data: the NASA archive model

    Science.gov (United States)

    McGlynn, Thomas; Fabbiano, Giuseppina; Accomazzi, Alberto; Smale, Alan; White, Richard L.; Donaldson, Thomas; Aloisi, Alessandra; Dower, Theresa; Mazzerella, Joseph M.; Ebert, Rick; Pevunova, Olga; Imel, David; Berriman, Graham B.; Teplitz, Harry I.; Groom, Steve L.; Desai, Vandana R.; Landry, Walter

    2016-07-01

    Since the turn of the millennium a constant concern of astronomical archives have begun providing data to the public through standardized protocols unifying data from disparate physical sources and wavebands across the electromagnetic spectrum into an astronomical virtual observatory (VO). In October 2014, NASA began support for the NASA Astronomical Virtual Observatories (NAVO) program to coordinate the efforts of NASA astronomy archives in providing data to users through implementation of protocols agreed within the International Virtual Observatory Alliance (IVOA). A major goal of the NAVO collaboration has been to step back from a piecemeal implementation of IVOA standards and define what the appropriate presence for the US and NASA astronomy archives in the VO should be. This includes evaluating what optional capabilities in the standards need to be supported, the specific versions of standards that should be used, and returning feedback to the IVOA, to support modifications as needed. We discuss a standard archive model developed by the NAVO for data archive presence in the virtual observatory built upon a consistent framework of standards defined by the IVOA. Our standard model provides for discovery of resources through the VO registries, access to observation and object data, downloads of image and spectral data and general access to archival datasets. It defines specific protocol versions, minimum capabilities, and all dependencies. The model will evolve as the capabilities of the virtual observatory and needs of the community change.

  5. Wind farms providing secondary frequency regulation: Evaluating the performance of model-based receding horizon control

    International Nuclear Information System (INIS)

    Shapiro, Carl R.; Meneveau, Charles; Gayme, Dennice F.; Meyers, Johan

    2016-01-01

    We investigate the use of wind farms to provide secondary frequency regulation for a power grid. Our approach uses model-based receding horizon control of a wind farm that is tested using a large eddy simulation (LES) framework. In order to enable real-time implementation, the control actions are computed based on a time-varying one-dimensional wake model. This model describes wake advection and interactions, both of which play an important role in wind farm power production. This controller is implemented in an LES model of an 84-turbine wind farm represented by actuator disk turbine models. Differences between the velocities at each turbine predicted by the wake model and measured in LES are used for closed-loop feedback. The controller is tested on two types of regulation signals, “RegA” and “RegD”, obtained from PJM, an independent system operator in the eastern United States. Composite performance scores, which are used by PJM to qualify plants for regulation, are used to evaluate the performance of the controlled wind farm. Our results demonstrate that the controlled wind farm consistently performs well, passing the qualification threshold for all fastacting RegD signals. For the RegA signal, which changes over slower time scales, the controlled wind farm's average performance surpasses the threshold, but further work is needed to enable the controlled system to achieve qualifying performance all of the time. (paper)

  6. X-ray magnetic circular dichroism in (Ge,Mn) compounds: Experiments and modeling

    International Nuclear Information System (INIS)

    Tardif, Samuel; Titov, Andrey; Arras, Emmanuel; Slipukhina, Ivetta; Hlil, El-Kébir; Cherifi, Salia; Joly, Yves; Jamet, Matthieu; Barski, André; Cibert, Joël; Kulatov, Erkin; Uspenskii, Yurii A.; Pochet, Pascal

    2014-01-01

    X-ray absorption (XAS) and x-ray magnetic circular dichroism (XMCD) spectra at the L 2,3 edges of Mn in (Ge,Mn) compounds have been measured and are compared to the results of first principles calculation. Early ab initio studies show that the Density Functional Theory (DFT) can very well describe the valence band electronic properties but fails to reproduce a characteristic change of sign in the L 3 XMCD spectrum of Mn in Ge 3 Mn 5 , which is observed in experiments. In this work we demonstrate that this disagreement is partially related to an underestimation of the exchange splitting of Mn 2p core states within the local density approximation. It is shown that the change in sign experimentally observed is reproduced if the exchange splitting is accurately calculated within the Hartree–Fock approximation, while the final states can be still described by the DFT. This approach is further used to calculate the XMCD in different (Ge,Mn) compounds. It demonstrates that the agreement between experimental and theoretical spectra can be improved by combining state of the art calculations for the core and valence states respectively. - Highlights: • X-ray absorption and magnetic circular dichroism spectra are measured and compared to first principles calculations in (Ge,Mn) compounds. • Standard density functional theory fails in properly describing peculiar features observed in the experiment. • A new approach to calculate theoretical X-ray absorption and magnetic circular dichroism spectra is proposed. • Improved modeling of the core levels splitting using the Hartree–Fock approximation allows for a better matching with the experiment. • This new method could be generalized to any 3d metallic-like system

  7. TREATMENT OF VOLATILE ORGANIC COMPOUNDS IN WASTE GASES USING A TRICKLING BIOFILTER SYSTEM: A MODELING APPROACH

    Science.gov (United States)

    Biofiltration represents a novel strategy for controlling VOC emissions from a variety of industrial processes. As commercial applications of these systems increase, sophisticated theoretical models will be useful in establishing design criteria for providing insights into impor...

  8. Agent-based organizational modelling for analysis of safety culture at an air navigation service provider

    International Nuclear Information System (INIS)

    Stroeve, Sybert H.; Sharpanskykh, Alexei; Kirwan, Barry

    2011-01-01

    Assessment of safety culture is done predominantly by questionnaire-based studies, which tend to reveal attitudes on immaterial characteristics (values, beliefs, norms). There is a need for a better understanding of the implications of the material aspects of an organization (structures, processes, etc.) for safety culture and their interactions with the immaterial characteristics. This paper presents a new agent-based organizational modelling approach for integrated and systematic evaluation of material and immaterial characteristics of socio-technical organizations in safety culture analysis. It uniquely considers both the formal organization and the value- and belief-driven behaviour of individuals in the organization. Results are presented of a model for safety occurrence reporting at an air navigation service provider. Model predictions consistent with questionnaire-based results are achieved. A sensitivity analysis provides insight in organizational factors that strongly influence safety culture indicators. The modelling approach can be used in combination with attitude-focused safety culture research, towards an integrated evaluation of material and immaterial characteristics of socio-technical organizations. By using this approach an organization is able to gain a deeper understanding of causes of diverse problems and inefficiencies both in the formal organization and in the behaviour of organizational agents, and to systematically identify and evaluate improvement options.

  9. Pharmacists providing care in the outpatient setting through telemedicine models: a narrative review

    Directory of Open Access Journals (Sweden)

    Littauer SL

    2017-12-01

    Full Text Available Telemedicine refers to the delivery of clinical services using technology that allows two-way, real time, interactive communication between the patient and the clinician at a distant site. Commonly, telemedicine is used to improve access to general and specialty care for patients in rural areas. This review aims to provide an overview of existing telemedicine models involving the delivery of care by pharmacists via telemedicine (including telemonitoring and video, but excluding follow-up telephone calls and to highlight the main areas of chronic-disease management where these models have been applied. Studies within the areas of hypertension, diabetes, asthma, anticoagulation and depression were identified, but only two randomized controlled trials with adequate sample size demonstrating the positive impact of telemonitoring combined with pharmacist care in hypertension were identified. The evidence for the impact of pharmacist-based telemedicine models is sparse and weak, with the studies conducted presenting serious threats to internal and external validity. Therefore, no definitive conclusions about the impact of pharmacist-led telemedicine models can be made at this time. In the Unites States, the increasing shortage of primary care providers and specialists represents an opportunity for pharmacists to assume a more prominent role managing patients with chronic disease in the ambulatory care setting. However, lack of reimbursement may pose a barrier to the provision of care by pharmacists using telemedicine.

  10. Study on Evaporation Characteristics of Bio-oil and its Compound Models

    Directory of Open Access Journals (Sweden)

    Tan Long

    2014-05-01

    Full Text Available In this study, bio-oil was analyzed by gas chromatography mass spectrometry (GC-MS, and the evaporation characteristics of bio-oil were studied at different heating rates (10, 20, and 30 °C/min from 35 °C to 250 °C by a thermal analyzer (TG-DSC. The TG-DSC results of bio-oil showed that the heat requirement of bio-oil during the evaporation process ranged from 2.072103 to 2.299103 J/g, and the bio-oil activation energy ranged from 1.22×104 to 3.34×104 J/mol. Moreover, four models with five compounds (methanol, water, ethanol, furfural, and phenol were established to study the bio-oil evaporation process. By comparing the TG-DSC results of bio-oil and its models at 30 °C/min, it was shown that the optimal model was model 2, which has the following chemical composition: methanol (27.10 wt.%, water (44.96 wt.%, ethanol (16.24 wt.%, furfural (4.40 wt.%, and phenol (7.30 wt.%. Model 2 exhibited a minimal relative error in dynamic parameters and characteristic curve parameters. The errors for activation energy of the TG, activation energy of the DSC, maximum endothermic rates, and the total of the heat absorption were 3.04%, 5.88%, 2.49%, and 1.06%, respectively.

  11. Modeling Human Exposure Levels to Airborne Volatile Organic Compounds by the Hebei Spirit Oil Spill

    Science.gov (United States)

    Kim, Jong Ho; Kwak, Byoung Kyu; Ha, Mina; Cheong, Hae-Kwan

    2012-01-01

    Objectives The goal was to model and quantify the atmospheric concentrations of volatile organic compounds (VOCs) as the result of the Hebei Spirit oil spill, and to predict whether the exposure levels were abnormally high or not. Methods We developed a model for calculating the airborne concentration of VOCs that are produced in an oil spill accident. The model was applied to a practical situation, namely the Hebei Spirit oil spill. The accuracy of the model was verified by comparing the results with previous observation data. The concentrations were compared with the currently used air quality standards. Results Evaporation was found to be 10- to 1,000-fold higher than the emissions produced from a surrounding industrial complex. The modeled concentrations for benzene failed to meet current labor environmental standards, and the concentration of benzene, toluene, ortho- meta- para-xylene were higher than the values specified by air quality standards and guideline values on the ocean. The concentrations of total VOCs were much higher than indoor environmental criteria for the entire Taean area for a few days. Conclusions The extent of airborne exposure was clearly not the same as that for normal conditions. PMID:22468262

  12. Assessment of an in vitro model of human cells to evaluate the toxic and irritating potential of chemical compounds

    Directory of Open Access Journals (Sweden)

    M. Catalano

    2011-01-01

    Full Text Available We attempted to induce differentation in unidifferentiated NCTC2544 human keratinocyte line, by exposure to ZnSO4 and CaCl2. Analysis of specific markers, transglutaminase I, involucrin and loricrin, show that basal NCTC2544 (BL reached spinous- (SL and granular-like (GL phenotypes. BL-, SI- and GL- NCTC were exposed to SDS, as irritant stimulus and Neutral red uptake (NRU and MTT cytoxicity tests evidenced a relatively higher toxicity in SL- and GL cells on lysosomes respect to mitochondria. ILIα cytokine was monitored as early inflammation marker. The complex of data provides evidence for the suitability of our in vitro model to the analysis of cytotoxic/biological effects of topically applied exogenous compounds.

  13. Modeling fMRI signals can provide insights into neural processing in the cerebral cortex.

    Science.gov (United States)

    Vanni, Simo; Sharifian, Fariba; Heikkinen, Hanna; Vigário, Ricardo

    2015-08-01

    Every stimulus or task activates multiple areas in the mammalian cortex. These distributed activations can be measured with functional magnetic resonance imaging (fMRI), which has the best spatial resolution among the noninvasive brain imaging methods. Unfortunately, the relationship between the fMRI activations and distributed cortical processing has remained unclear, both because the coupling between neural and fMRI activations has remained poorly understood and because fMRI voxels are too large to directly sense the local neural events. To get an idea of the local processing given the macroscopic data, we need models to simulate the neural activity and to provide output that can be compared with fMRI data. Such models can describe neural mechanisms as mathematical functions between input and output in a specific system, with little correspondence to physiological mechanisms. Alternatively, models can be biomimetic, including biological details with straightforward correspondence to experimental data. After careful balancing between complexity, computational efficiency, and realism, a biomimetic simulation should be able to provide insight into how biological structures or functions contribute to actual data processing as well as to promote theory-driven neuroscience experiments. This review analyzes the requirements for validating system-level computational models with fMRI. In particular, we study mesoscopic biomimetic models, which include a limited set of details from real-life networks and enable system-level simulations of neural mass action. In addition, we discuss how recent developments in neurophysiology and biophysics may significantly advance the modelling of fMRI signals. Copyright © 2015 the American Physiological Society.

  14. Development of a whole-organism model to screen new compounds for sun protection.

    Science.gov (United States)

    Wang, Yun-Hsin; Wen, Chi-Chung; Yang, Zhi-Shiang; Cheng, Chien-Chung; Tsai, Jen-Ning; Ku, Chia-Chen; Wu, Hsin-Ju; Chen, Yau-Hung

    2009-01-01

    We used zebrafish as a whole-organism model to screen new compounds for sun protection activity. First of all, we designed a series of UVB exposure experiments and recorded the phenotypic changes of zebrafish embryos. Results showed that 100 mJ/cm(2) of UVB given six times separated by 30 min intervals is the best condition. Fin malformation (reduced and/or absent fin) phenotypes are the most evident consequences after exposure to UVB. Each fin was affected by UVB, including pelvic, ventral, caudal, and dorsal fin, but pelvic fin seemed to be the most sensitive target after UVB exposure. We furthermore carried out "prevention" and "treatment" experiments using green tea extract and/or (-)-epigallocatechin (EGCG) to test this whole-organism model by observing the morphological changes of all fins (especially pelvic fin) after UVB exposure. Effects of UVB, green tea extract and EGCG on fin development were assessed using the Kaplan-Meier analysis, log-rank test and Cox proportional hazards regression. Results showed that a zebrafish pelvic fin in the UVB + green tea (treatment) group is 5.51 (range from 2.39 to 14.90) times, one in the UVB + green tea (prevention) group is 7.04 (range from 3.11 to 18.92) times, and one in the 25 ppm of EGCG (prevention) group is 22.19 (range from 9.40 to 61.50) times more likely to return to normal fin than one in the UVB only group. On the basis of these observations, we believe this model is effective for screening the higher stability and lower toxicity of new compounds, such as small chemicals which are derivative from EGCG or other dietary agents for sun protection.

  15. Structure of Thermobifida fusca DyP-type peroxidase and activity towards Kraft lignin and lignin model compounds.

    Science.gov (United States)

    Rahmanpour, Rahman; Rea, Dean; Jamshidi, Shirin; Fülöp, Vilmos; Bugg, Timothy D H

    2016-03-15

    A Dyp-type peroxidase enzyme from thermophilic cellulose degrader Thermobifida fusca (TfuDyP) was investigated for catalytic ability towards lignin oxidation. TfuDyP was characterised kinetically against a range of phenolic substrates, and a compound I reaction intermediate was observed via pre-steady state kinetic analysis at λmax 404 nm. TfuDyP showed reactivity towards Kraft lignin, and was found to oxidise a β-aryl ether lignin model compound, forming an oxidised dimer. A crystal structure of TfuDyP was determined, to 1.8 Å resolution, which was found to contain a diatomic oxygen ligand bound to the heme centre, positioned close to active site residues Asp-203 and Arg-315. The structure contains two channels providing access to the heme cofactor for organic substrates and hydrogen peroxide. Site-directed mutant D203A showed no activity towards phenolic substrates, but reduced activity towards ABTS, while mutant R315Q showed no activity towards phenolic substrates, nor ABTS. Copyright © 2016 Elsevier Inc. All rights reserved.

  16. Transformations of Phenolic Compounds in an in vitro Model Simulating the Human Alimentary Tract

    Directory of Open Access Journals (Sweden)

    Aleksandra Duda-Chodak

    2009-01-01

    Full Text Available The aim of this work is to establish the antioxidant properties of polyphenolic compounds of selected fruits before and after their transformations during digestion. The experiment was conducted in in vitro conditions on a set of dialysis membranes which simulated the human digestive tract. Apples of the Šampion, Malinowka and Golden Delicious cultivars, black chokeberry, banana, Wegierka zwykla blue plum, melon and Lukasowka pear were chosen for examination. It was found that compounds obtained after simulated digestion of chokeberries, pears and bananas showed lower antioxidant potential than fresh fruits, while the opposite results were obtained for apples and plums. All dialysates obtained after digestion were characterized by lower content of total polyphenols in comparison with raw material (fresh fruits. It was found that the polyphenols were hydrolyzed, especially glycosides of quercetin and cyanidin. Phenolic acids and cyanidin were characterized by low availability for absorption, whereas catechin and quercetin had a very high level of accessibility in the model small intestine.

  17. Empirical modeling of drying kinetics and microwave assisted extraction of bioactive compounds from Adathoda vasica

    Directory of Open Access Journals (Sweden)

    Prithvi Simha

    2016-03-01

    Full Text Available To highlight the shortcomings in conventional methods of extraction, this study investigates the efficacy of Microwave Assisted Extraction (MAE toward bioactive compound recovery from pharmaceutically-significant medicinal plants, Adathoda vasica and Cymbopogon citratus. Initially, the microwave (MW drying behavior of the plant leaves was investigated at different sample loadings, MW power and drying time. Kinetics was analyzed through empirical modeling of drying data against 10 conventional thin-layer drying equations that were further improvised through the incorporation of Arrhenius, exponential and linear-type expressions. 81 semi-empirical Midilli equations were derived and subjected to non-linear regression to arrive at the characteristic drying equations. Bioactive compounds recovery from the leaves was examined under various parameters through a comparative approach that studied MAE against Soxhlet extraction. MAE of A. vasica reported similar yields although drastic reduction in extraction time (210 s as against the average time of 10 h in the Soxhlet apparatus. Extract yield for MAE of C. citratus was higher than the conventional process with optimal parameters determined to be 20 g sample load, 1:20 sample/solvent ratio, extraction time of 150 s and 300 W output power. Scanning Electron Microscopy and Fourier Transform Infrared Spectroscopy were performed to depict changes in internal leaf morphology.

  18. The climate4impact platform: Providing, tailoring and facilitating climate model data access

    Science.gov (United States)

    Pagé, Christian; Pagani, Andrea; Plieger, Maarten; Som de Cerff, Wim; Mihajlovski, Andrej; de Vreede, Ernst; Spinuso, Alessandro; Hutjes, Ronald; de Jong, Fokke; Bärring, Lars; Vega, Manuel; Cofiño, Antonio; d'Anca, Alessandro; Fiore, Sandro; Kolax, Michael

    2017-04-01

    One of the main objectives of climate4impact is to provide standardized web services and tools that are reusable in other portals. These services include web processing services, web coverage services and web mapping services (WPS, WCS and WMS). Tailored portals can be targeted to specific communities and/or countries/regions while making use of those services. Easier access to climate data is very important for the climate change impact communities. To fulfill this objective, the climate4impact (http://climate4impact.eu/) web portal and services has been developed, targeting climate change impact modellers, impact and adaptation consultants, as well as other experts using climate change data. It provides to users harmonized access to climate model data through tailored services. It features static and dynamic documentation, Use Cases and best practice examples, an advanced search interface, an integrated authentication and authorization system with the Earth System Grid Federation (ESGF), a visualization interface with ADAGUC web mapping tools. In the latest version, statistical downscaling services, provided by the Santander Meteorology Group Downscaling Portal, were integrated. An innovative interface to integrate statistical downscaling services will be released in the upcoming version. The latter will be a big step in bridging the gap between climate scientists and the climate change impact communities. The climate4impact portal builds on the infrastructure of an international distributed database that has been set to disseminate the results from the global climate model results of the Coupled Model Intercomparison project Phase 5 (CMIP5). This database, the ESGF, is an international collaboration that develops, deploys and maintains software infrastructure for the management, dissemination, and analysis of climate model data. The European FP7 project IS-ENES, Infrastructure for the European Network for Earth System modelling, supports the European

  19. Characterization of Novel Antimalarial Compound ACT-451840: Preclinical Assessment of Activity and Dose-Efficacy Modeling.

    Science.gov (United States)

    Le Bihan, Amélie; de Kanter, Ruben; Angulo-Barturen, Iñigo; Binkert, Christoph; Boss, Christoph; Brun, Reto; Brunner, Ralf; Buchmann, Stephan; Burrows, Jeremy; Dechering, Koen J; Delves, Michael; Ewerling, Sonja; Ferrer, Santiago; Fischli, Christoph; Gamo-Benito, Francisco Javier; Gnädig, Nina F; Heidmann, Bibia; Jiménez-Díaz, María Belén; Leroy, Didier; Martínez, Maria Santos; Meyer, Solange; Moehrle, Joerg J; Ng, Caroline L; Noviyanti, Rintis; Ruecker, Andrea; Sanz, Laura María; Sauerwein, Robert W; Scheurer, Christian; Schleiferboeck, Sarah; Sinden, Robert; Snyder, Christopher; Straimer, Judith; Wirjanata, Grennady; Marfurt, Jutta; Price, Ric N; Weller, Thomas; Fischli, Walter; Fidock, David A; Clozel, Martine; Wittlin, Sergio

    2016-10-01

    Artemisinin resistance observed in Southeast Asia threatens the continued use of artemisinin-based combination therapy in endemic countries. Additionally, the diversity of chemical mode of action in the global portfolio of marketed antimalarials is extremely limited. Addressing the urgent need for the development of new antimalarials, a chemical class of potent antimalarial compounds with a novel mode of action was recently identified. Herein, the preclinical characterization of one of these compounds, ACT-451840, conducted in partnership with academic and industrial groups is presented. The properties of ACT-451840 are described, including its spectrum of activities against multiple life cycle stages of the human malaria parasite Plasmodium falciparum (asexual and sexual) and Plasmodium vivax (asexual) as well as oral in vivo efficacies in two murine malaria models that permit infection with the human and the rodent parasites P. falciparum and Plasmodium berghei, respectively. In vitro, ACT-451840 showed a 50% inhibition concentration of 0.4 nM (standard deviation [SD]: ± 0.0 nM) against the drug-sensitive P. falciparum NF54 strain. The 90% effective doses in the in vivo efficacy models were 3.7 mg/kg against P. falciparum (95% confidence interval: 3.3-4.9 mg/kg) and 13 mg/kg against P. berghei (95% confidence interval: 11-16 mg/kg). ACT-451840 potently prevented male gamete formation from the gametocyte stage with a 50% inhibition concentration of 5.89 nM (SD: ± 1.80 nM) and dose-dependently blocked oocyst development in the mosquito with a 50% inhibitory concentration of 30 nM (range: 23-39). The compound's preclinical safety profile is presented and is in line with the published results of the first-in-man study in healthy male participants, in whom ACT-451840 was well tolerated. Pharmacokinetic/pharmacodynamic (PK/PD) modeling was applied using efficacy in the murine models (defined either as antimalarial activity or as survival) in relation to area under

  20. runjags: An R Package Providing Interface Utilities, Model Templates, Parallel Computing Methods and Additional Distributions for MCMC Models in JAGS

    Directory of Open Access Journals (Sweden)

    Matthew J. Denwood

    2016-07-01

    Full Text Available The runjags package provides a set of interface functions to facilitate running Markov chain Monte Carlo models in JAGS from within R. Automated calculation of appropriate convergence and sample length diagnostics, user-friendly access to commonly used graphical outputs and summary statistics, and parallelized methods of running JAGS are provided. Template model specifications can be generated using a standard lme4-style formula interface to assist users less familiar with the BUGS syntax. Automated simulation study functions are implemented to facilitate model performance assessment, as well as drop-k type cross-validation studies, using high performance computing clusters such as those provided by parallel. A module extension for JAGS is also included within runjags, providing the Pareto family of distributions and a series of minimally-informative priors including the DuMouchel and half-Cauchy priors. This paper outlines the primary functions of this package, and gives an illustration of a simulation study to assess the sensitivity of two equivalent model formulations to different prior distributions.

  1. Experimental validation of a model for diffusion-controlled absorption of organic compounds in the trachea

    Energy Technology Data Exchange (ETDEWEB)

    Gerde, P. [National Inst. for Working Life, Solna (Sweden); Muggenburg, B.A.; Thornton-Manning, J.R. [and others

    1995-12-01

    Most chemically induced lung cancer originates in the epithelial cells in the airways. Common conceptions are that chemicals deposited on the airway surface are rapidly absorbed through mucous membranes, limited primarily by the rate of blood perfusion in the mucosa. It is also commonly thought that for chemicals to induce toxicity at the site of entry, they must be either rapidly reactive, readily metabolizable, or especially toxic to the tissues at the site of entry. For highly lipophilic toxicants, there is a third option. Our mathematical model predicts that as lipophilicity increases, chemicals partition more readily into the cellular lipid membranes and diffuse more slowly through the tissues. Therefore, absorption of very lipophilic compounds will be almost entirely limited by the rate of diffusion through the epithelium rather than by perfusion of the capillary bed in the subepithelium. We have reported on a preliminary model for absorption through mucous membranes of any substance with a lipid/aqueous partition coefficient larger than one. The purpose of this work was to experimentally validate the model in Beagle dogs. This validated model on toxicant absorption in the airway mucosa will improve risk assessment of inhaled

  2. Cardioprotective Effect of the Compound Yangshen Granule in Rat Models with Acute Myocardial Infarction

    Directory of Open Access Journals (Sweden)

    Xie Ming

    2012-01-01

    Full Text Available The protective effect of Compound Yangshen Granules was observed in myocardial infarction rat model. Rats were randomly divided into 6 groups: the model group, the control group (sham operated, the positive drug group, and small, medium, and large dosage of the Yangshen granule groups, respectively. The rats in the 3 Yangshen granule groups were orally administrated with 0.7 g/kg, 1.4 g/kg, and 2.8 g/kg for 7 consecutive days, whereas the rats of the positive drug group treated with 0.14 g/kg of Danshen Dropping Pills, and rats in the control and model groups orally administrated with saline. The rat model of acute myocardial infarction was established with ligation of coronary artery. Electrocardiograms at different time points, the blood rheology, myocardial enzymes, infarct size, and myocardial morphologic changes were measured. The results demonstrated that the granules could improve blood rheology, decrease st-segment of electrocardiograms and the activities of LDH and CK in serum, reduce myocardial infarction size, and alleviate myocardial histopathologic changes. In addition, the effect of the granules depended on the dose administrated orally. The results suggest that the Yangshen granules could produce cardioprotection effect and have potential benefits in the prevention of ischemic heart disease.

  3. Assessment of predictivity of volatile organic compounds carcinogenicity and mutagenicity by freeware in silico models.

    Science.gov (United States)

    Guerra, Lília Ribeiro; de Souza, Alessandra Mendonça Teles; Côrtes, Juliana Alves; Lione, Viviane de Oliveira Freitas; Castro, Helena Carla; Alves, Gutemberg Gomes

    2017-12-01

    The application of in silico methods is increasing on toxicological risk prediction for human and environmental health. This work aimed to evaluate the performance of three in silico freeware models (OSIRIS v.2.0, LAZAR, and Toxtree) on the prediction of carcinogenicity and mutagenicity of thirty-eight volatile organic compounds (VOC) related to chemical risk assessment for occupational exposure. Theoretical data were compared with assessments available in international databases. Confusion matrices and ROC curves were used to evaluate the sensitivity, specificity, and accuracy of each model. All three models (OSIRIS, LAZAR and Toxtree) were able to identify VOC with a potential carcinogenicity or mutagenicity risk for humans, however presenting differences concerning the specificity, sensitivity, and accuracy. The best predictive performances were found for OSIRIS and LAZAR for carcinogenicity and OSIRIS for mutagenicity, as these softwares presented a combination of negative predictive power and lower risk of false positives (high specificity) for those endpoints. The heterogeneity of results found with different softwares reinforce the importance of using a combination of in silico models to occupational toxicological risk assessment. Copyright © 2017 Elsevier Inc. All rights reserved.

  4. Modeled exposure assessment via inhalation and dermal pathways to airborne semivolatile organic compounds (SVOCs) in residences.

    Science.gov (United States)

    Shi, Shanshan; Zhao, Bin

    2014-05-20

    Exposure to airborne semivolatile organic compounds (SVOCs) in indoor and outdoor environments of humans may lead to adverse health risks. Thus, we established a model to evaluate exposure to airborne SVOCs. In this model, SVOCs phase-specific concentrations were estimated by a kinetic partition model accounting for particle dynamics. The exposure pathways to airborne SVOCs included inhalation exposure to gas- and particle-phases, dermal exposure by direct gas-to-skin pathway and dermal exposure by direct particle deposition. Exposures of defined "reference people" to two typical classifications of SVOCs, one generated from both indoor and outdoor sources, represented by polycyclic aromatic hydrocarbons (PAHs), and the other generated mainly from only indoor sources, represented by di 2-ethylhexyl phthalate (DEHP), were analyzed as an example application of the model. For PAHs with higher volatility, inhalation exposure to gas-phase, ranging from 6.03 to 16.4 ng/kg/d, accounted for the most of the exposure to the airborne phases. For PAHs with lower volatility, inhalation exposure to particle-phase, ranging from 1.48 to 1.53 ng/kg/d, was the most important exposure pathway. As for DEHP, dermal exposure via direct gas-to-skin pathway was 460 ng/kg/d, which was the most striking exposure pathway when the barrier effect of clothing was neglected.

  5. Development of a canine model to enable the preclinical assessment of pH-dependent absorption of test compounds.

    Science.gov (United States)

    Fancher, R Marcus; Zhang, Hongjian; Sleczka, Bogdan; Derbin, George; Rockar, Richard; Marathe, Punit

    2011-07-01

    A preclinical canine model capable of predicting a compound's potential for pH-dependent absorption in humans was developed. This involved the surgical insertion of a gastrostomy feeding tube into the stomach of a beagle dog. The tube was sutured in position to allow frequent withdrawal of gastric fluid for pH measurement. Therefore, it was possible to measure pH in the stomach and assess the effect of gastric pH-modifying agents on the absorption of various test compounds. Fasted gastric pH in the dog showed considerable inter- and intra-animal variability. Pretreatment of pentagastrin (6 µg/kg intramuscularly) 20 min prior to test compound administration was determined to be adequate for simulating fasting stomach pH in humans. Pretreatment with famotidine [40 mg orally] 1 h prior to test compound administration was determined to be adequate for simulating human gastric pH when acid-reducing agents are coadministered. Pentagastrin and famotidine pretreatments were used to test two discovery compounds and distinct differences in their potential for pH-dependent absorption were observed. The model described herein can be used preclinically to screen out compounds, differentiate compounds, and support the assessment of various formulation- and prodrug-based strategies to mitigate the pH effect. Copyright © 2011 Wiley-Liss, Inc. and the American Pharmacists Association

  6. Modelling intentions to provide smoking cessation support among mental health professionals in the Netherlands.

    Science.gov (United States)

    Blankers, Matthijs; Buisman, Renate; Hopman, Petra; van Gool, Ronald; van Laar, Margriet

    2016-01-01

    Tobacco use prevalence is elevated among people with mental illnesses, leading to elevated rates of premature smoking-related mortality. Opportunities to encourage smoking cessation among them are currently underused by mental health professionals. In this paper, we aim to explore mechanisms to invigorate professionals' intentions to help patients stop smoking. Data stem from a recent staff survey on the provision of smoking cessation support to patients with mental illnesses in the Netherlands. Items and underlying constructs were based on the theory of planned behaviour and literature on habitual behaviour. Data were weighted and only data from staff members with regular patient contact (n = 506) were included. Descriptive statistics of the survey items are presented and in a second step using structural equation modelling (SEM), we regressed the latent variables attitudes, subjective norms (SN), perceived behavioural control (PBC), past cessation support behaviour (PB) and current smoking behaviour on intentions to provide support. In optimisation steps, models comprising a subset of this initial model were evaluated. A sample of 506 mental health workers who had direct contact with patients completed the survey. The majority of them were females (70.0 %), respondents had an average age of 42.5 years (SD = 12.0). Seventy-five percent had at least a BSc educational background. Of the respondents, 76 % indicated that patients should be encouraged more to quit smoking. Respondents were supportive to train their direct colleagues to provide cessation support more often (71 %) and also supported the involvement of mental health care facilities in providing cessation support to patients (69 %). The majority of the respondents feels capable to provide cessation support (66 %). Two thirds of the respondents wants to provide support, however only a minority (35 %) intends to actually do so during the coming year. Next, using SEM an acceptable fit was

  7. QSPR Models for Predicting Log Pliver Values for Volatile Organic Compounds Combining Statistical Methods and Domain Knowledge

    Directory of Open Access Journals (Sweden)

    Mónica F. Díaz

    2012-12-01

    Full Text Available Volatile organic compounds (VOCs are contained in a variety of chemicals that can be found in household products and may have undesirable effects on health. Thereby, it is important to model blood-to-liver partition coefficients (log Pliver for VOCs in a fast and inexpensive way. In this paper, we present two new quantitative structure-property relationship (QSPR models for the prediction of log Pliver, where we also propose a hybrid approach for the selection of the descriptors. This hybrid methodology combines a machine learning method with a manual selection based on expert knowledge. This allows obtaining a set of descriptors that is interpretable in physicochemical terms. Our regression models were trained using decision trees and neural networks and validated using an external test set. Results show high prediction accuracy compared to previous log Pliver models, and the descriptor selection approach provides a means to get a small set of descriptors that is in agreement with theoretical understanding of the target property.

  8. Gum forming olefinic precursors in motor gasoline: a model compound study

    Energy Technology Data Exchange (ETDEWEB)

    Nagpal, J.M.; Joshi, G.C.; Singh, J.; Rastogi, S.N. (Indian Institute of Petroleum, Dehradun (India))

    1994-01-01

    The source of the cracked components in motor gasoline are generally (Fluid Catalytic Cracking) FCC and thermal cracking naphthas incorporated in the gasoline pool. The FCC olefins are predominant in isostructures, while thermal cracking naphthas obtained from visbreaking and coking operations contain substantial amounts of cyclic structures. The contribution of various olefinic structures present in these naphthas are likely to vary. The gum forming tendencies of different types of olefinic structures have been studied by taking model compounds in a known sample matrix through potential gum measurements under accelerated test conditions. Peroxide number values have also been determined on aged sample. Cyclic and dicyclic structures have been found to contribute maximum, towards gum formation tendencies. Branching generally increases the gum formation. However, position of branching plays an important role besides the double bond. Synergistic effects of dienes with straight chain and branched olefins have also been studied. 11 refs., 10 figs., 2 tabs.

  9. A process-based emission model of volatile organic compounds from silage sources on farms

    DEFF Research Database (Denmark)

    Bonifacio, H. F.; Rotz, C. A.; Hafner, S. D.

    2017-01-01

    Silage on dairy farms can emit large amounts of volatile organic compounds (VOCs), a precursor in the formation of tropospheric ozone. Because of the challenges associated with direct measurements, process-based modeling is another approach for estimating emissions of air pollutants from sources...... was evaluated using ethanol and methanol emissions measured from conventional silage piles (CSP), silage bags (SB), total mixed rations (TMR), and loose corn silage (LCS) at a commercial dairy farm in central California. With transport coefficients for ethanol refined using experimental data from our previous......% if feeds were delivered as four feedings per day rather than as one. Reducing the exposed face of storage can also be useful. Simulated use of silage bags resulted in 90% and 18% reductions in emissions from the storage face and whole farm, respectively....

  10. Density of states model for the lattice transformation in A-15 compounds

    International Nuclear Information System (INIS)

    Pietrass, B.; Handstein, A.; Behr, G.

    1980-01-01

    The cubic-tetragonal lattice transformation in A-15 compounds is described by an empirical model in which the density of states function near the Fermi energy is characterized by a two-parametric peak in addition to the constant part. Two types of peak splitting under tetragonal deformation are considered, leading to qualitatively different results about the phase transition. Results are given for the order parameter, the phase stability, the soft elastic modulus, and the paramagnetic spin susceptibility. Comparing with measurements of the magnetic susceptibility of V 3 Si single crystals near the phase transition a better agreement is obtained for a twofold degenerate density of states peak than for a threefold degenerate one. (author)

  11. Standardized Competencies for Parenteral Nutrition Order Review and Parenteral Nutrition Preparation, Including Compounding: The ASPEN Model.

    Science.gov (United States)

    Boullata, Joseph I; Holcombe, Beverly; Sacks, Gordon; Gervasio, Jane; Adams, Stephen C; Christensen, Michael; Durfee, Sharon; Ayers, Phil; Marshall, Neil; Guenter, Peggi

    2016-08-01

    Parenteral nutrition (PN) is a high-alert medication with a complex drug use process. Key steps in the process include the review of each PN prescription followed by the preparation of the formulation. The preparation step includes compounding the PN or activating a standardized commercially available PN product. The verification and review, as well as preparation of this complex therapy, require competency that may be determined by using a standardized process for pharmacists and for pharmacy technicians involved with PN. An American Society for Parenteral and Enteral Nutrition (ASPEN) standardized model for PN order review and PN preparation competencies is proposed based on a competency framework, the ASPEN-published interdisciplinary core competencies, safe practice recommendations, and clinical guidelines, and is intended for institutions and agencies to use with their staff. © 2016 American Society for Parenteral and Enteral Nutrition.

  12. Screening of Catalysts for Hydrodeoxygenation of Phenol as Model Compound for Bio-oil

    DEFF Research Database (Denmark)

    Mortensen, Peter Mølgaard; Grunwaldt, Jan-Dierk; Jensen, Peter Arendt

    2013-01-01

    Four groups of catalysts have been tested for hydrodeoxygenation (HDO) of phenol as a model compound of bio-oil, including: oxide catalysts, methanol synthesis catalysts, reduced noble metal catalysts, and reduced non-noble metal catalysts. In total 23 different catalysts were tested at 100 bar H2...... and 275 °C in a batch reactor. The experiments showed that none of the tested oxides and methanol synthesis catalysts had any significant activity for phenol HDO at the given conditions, which were linked to their inability to hydrogenate the phenol. HDO of phenol over reduced metal catalysts could...... on a carbon support, but more active than the carbon supported noble metal catalysts when supported on ZrO2. This observation indicates that the nickel based catalysts require a metal oxide as carrier on which the activation of the phenol for the hydrogenation can take place through heterolytic dissociation...

  13. Steam reforming of different biomass tar model compounds over Ni/Al_2O_3 catalysts

    International Nuclear Information System (INIS)

    Artetxe, Maite; Alvarez, Jon; Nahil, Mohamad A.; Olazar, Martin; Williams, Paul T.

    2017-01-01

    Highlights: • Order of reactivity: anisole > furfural > indene > phenol > toluene > methyl naphthalene. • Higher coke deposition for oxygenates (1.5–2.8%) than for aromatics (0.5–0.8%). • Amorphous coke is deposited for oxygenates and filamentous carbon for aromatics. • Ni content of 20 wt.% shows the higher conversion (90%) and H_2 potential (63%). - Abstract: This work focuses on the removal of the tar derived from biomass gasification by catalytic steam reforming on Ni/Al_2O_3 catalysts. Different tar model compounds (phenol, toluene, methyl naphthalene, indene, anisole and furfural) were individually steam reformed (after dissolving each one in methanol), as well as a mixture of all of them, at 700 °C under a steam/carbon (S/C) ratio of 3 and 60 min on stream. The highest conversions and H_2 potential were attained for anisole and furfural, while methyl naphthalene presented the lowest reactivity. Nevertheless, the higher reactivity of oxygenates compared to aromatic hydrocarbons promoted carbon deposition on the catalyst (in the 1.5–2.8 wt.% range). When the concentration of methanol is decreased in the feedstock and that of toluene or anisole is increased, the selectivity to CO is favoured in the gaseous products, thus increasing coke deposition on the catalyst and decreasing catalyst activity for the steam reforming reaction. Moreover, an increase in Ni loading in the catalyst from 5 to 20% enhances carbon conversion and H_2 formation in the steam reforming of a mixture of all the model compounds studied, but these values decrease for a Ni content of 40%. Coke formation also increased by increasing Ni loading, attaining its maximum value for 40% Ni (6.5 wt.%).

  14. Functional Characterization of Salicylic Acid Carboxyl Methyltransferase from Camellia sinensis, Providing the Aroma Compound of Methyl Salicylate during the Withering Process of White Tea.

    Science.gov (United States)

    Deng, Wei-Wei; Wang, Rongxiu; Yang, Tianyuan; Jiang, Li'na; Zhang, Zheng-Zhu

    2017-12-20

    Methyl salicylate (MeSA) is one of the volatile organic compounds (VOCs) that releases floral scent and plays an important role in the sweet flowery aroma of tea. During the withering process for white tea producing, MeSA was generated by salicylic acid carboxyl methyltransferase (SAMT) with salicylic acid (SA), and the specific floral scent was formed. In this study, we first cloned a CsSAMT from tea leaves (GenBank accession no. MG459470) and used Escherichia coli and Saccharomyces cerevisiae to express the recombinant CsSAMT. The enzyme activity in prokaryotic and eukaryotic expression systems was identified, and the protein purification, substrate specificity, pH, and temperature optima were investigated. It was shown that CsSAMT located in the chloroplast, and the gene expression profiles were quite different in tea organs. The obtained results might give a new understanding for tea aroma formation, optimization, and regulation and have great significance for improving the specific quality of white tea.

  15. A microbial clock provides an accurate estimate of the postmortem interval in a mouse model system

    Science.gov (United States)

    Metcalf, Jessica L; Wegener Parfrey, Laura; Gonzalez, Antonio; Lauber, Christian L; Knights, Dan; Ackermann, Gail; Humphrey, Gregory C; Gebert, Matthew J; Van Treuren, Will; Berg-Lyons, Donna; Keepers, Kyle; Guo, Yan; Bullard, James; Fierer, Noah; Carter, David O; Knight, Rob

    2013-01-01

    Establishing the time since death is critical in every death investigation, yet existing techniques are susceptible to a range of errors and biases. For example, forensic entomology is widely used to assess the postmortem interval (PMI), but errors can range from days to months. Microbes may provide a novel method for estimating PMI that avoids many of these limitations. Here we show that postmortem microbial community changes are dramatic, measurable, and repeatable in a mouse model system, allowing PMI to be estimated within approximately 3 days over 48 days. Our results provide a detailed understanding of bacterial and microbial eukaryotic ecology within a decomposing corpse system and suggest that microbial community data can be developed into a forensic tool for estimating PMI. DOI: http://dx.doi.org/10.7554/eLife.01104.001 PMID:24137541

  16. Low level radiation: how does the linear without threshold model provide the safety of Canadian

    International Nuclear Information System (INIS)

    Anon.

    2010-01-01

    The linear without threshold model is a model of risk used worldwide by the most of health organisms of nuclear regulation in order to establish dose limits for workers and public. It is in the heart of the approach adopted by the Canadian commission of nuclear safety (C.C.S.N.) in matter of radiation protection. The linear without threshold model presumes reasonably it exists a direct link between radiation exposure and cancer rate. It does not exist scientific evidence that chronicle exposure to radiation doses under 100 milli sievert (mSv) leads harmful effects on health. Several scientific reports highlighted scientific evidences that seem indicate a low level of radiation is less harmful than the linear without threshold predicts. As the linear without threshold model presumes that any radiation exposure brings risks, the ALARA principle obliges the licensees to get the radiation exposure at the lowest reasonably achievable level, social and economical factors taken into account. ALARA principle constitutes a basic principle in the C.C.S.N. approach in matter of radiation protection; On the radiation protection plan, C.C.S.N. gets a careful approach that allows to provide health and safety of Canadian people and the protection of their environment. (N.C.)

  17. State and Alternative Fuel Provider Fleets - Fleet Compliance Annual Report: Model Year 2015, Fiscal Year 2016

    Energy Technology Data Exchange (ETDEWEB)

    2016-12-01

    The U.S. Department of Energy (DOE) regulates covered state government and alternative fuel provider fleets, pursuant to the Energy Policy Act of 1992 (EPAct), as amended. Covered fleets may meet their EPAct requirements through one of two compliance methods: Standard Compliance or Alternative Compliance. For model year (MY) 2015, the compliance rate with this program for the more than 3011 reporting fleets was 100%. More than 294 fleets used Standard Compliance and exceeded their aggregate MY 2015 acquisition requirements by 8% through acquisitions alone. The seven covered fleets that used Alternative Compliance exceeded their aggregate MY 2015 petroleum use reduction requirements by 46%.

  18. TRANSIT: model for providing generic transportation input for preliminary siting analysis

    International Nuclear Information System (INIS)

    McNair, G.W.; Cashwell, J.W.

    1985-02-01

    To assist the US Department of Energy's efforts in potential facility site screening in the nuclear waste management program, a computerized model, TRANSIT, is being developed. Utilizing existing data on the location and inventory characteristics of spent nuclear fuel at reactor sites, TRANSIT derives isopleths of transportation mileage, costs, risks and fleet requirements for shipments to storage sites and/or repository sites. This technique provides a graphic, first-order method for use by the Department in future site screening efforts. 2 refs

  19. Modeling the response of small myelinated axons in a compound nerve to kilohertz frequency signals.

    Science.gov (United States)

    Pelot, N A; Behrend, C E; Grill, W M

    2017-08-01

    There is growing interest in electrical neuromodulation of peripheral nerves, particularly autonomic nerves, to treat various diseases. Electrical signals in the kilohertz frequency (KHF) range can produce different responses, including conduction block. For example, EnteroMedics' vBloc ® therapy for obesity delivers 5 kHz stimulation to block the abdominal vagus nerves, but the mechanisms of action are unclear. We developed a two-part computational model, coupling a 3D finite element model of a cuff electrode around the human abdominal vagus nerve with biophysically-realistic electrical circuit equivalent (cable) model axons (1, 2, and 5.7 µm in diameter). We developed an automated algorithm to classify conduction responses as subthreshold (transmission), KHF-evoked activity (excitation), or block. We quantified neural responses across kilohertz frequencies (5-20 kHz), amplitudes (1-8 mA), and electrode designs. We found heterogeneous conduction responses across the modeled nerve trunk, both for a given parameter set and across parameter sets, although most suprathreshold responses were excitation, rather than block. The firing patterns were irregular near transmission and block boundaries, but otherwise regular, and mean firing rates varied with electrode-fibre distance. Further, we identified excitation responses at amplitudes above block threshold, termed 're-excitation', arising from action potentials initiated at virtual cathodes. Excitation and block thresholds decreased with smaller electrode-fibre distances, larger fibre diameters, and lower kilohertz frequencies. A point source model predicted a larger fraction of blocked fibres and greater change of threshold with distance as compared to the realistic cuff and nerve model. Our findings of widespread asynchronous KHF-evoked activity suggest that conduction block in the abdominal vagus nerves is unlikely with current clinical parameters. Our results indicate that compound neural or downstream muscle

  20. Modeling the response of small myelinated axons in a compound nerve to kilohertz frequency signals

    Science.gov (United States)

    Pelot, N. A.; Behrend, C. E.; Grill, W. M.

    2017-08-01

    Objective. There is growing interest in electrical neuromodulation of peripheral nerves, particularly autonomic nerves, to treat various diseases. Electrical signals in the kilohertz frequency (KHF) range can produce different responses, including conduction block. For example, EnteroMedics’ vBloc® therapy for obesity delivers 5 kHz stimulation to block the abdominal vagus nerves, but the mechanisms of action are unclear. Approach. We developed a two-part computational model, coupling a 3D finite element model of a cuff electrode around the human abdominal vagus nerve with biophysically-realistic electrical circuit equivalent (cable) model axons (1, 2, and 5.7 µm in diameter). We developed an automated algorithm to classify conduction responses as subthreshold (transmission), KHF-evoked activity (excitation), or block. We quantified neural responses across kilohertz frequencies (5-20 kHz), amplitudes (1-8 mA), and electrode designs. Main results. We found heterogeneous conduction responses across the modeled nerve trunk, both for a given parameter set and across parameter sets, although most suprathreshold responses were excitation, rather than block. The firing patterns were irregular near transmission and block boundaries, but otherwise regular, and mean firing rates varied with electrode-fibre distance. Further, we identified excitation responses at amplitudes above block threshold, termed ‘re-excitation’, arising from action potentials initiated at virtual cathodes. Excitation and block thresholds decreased with smaller electrode-fibre distances, larger fibre diameters, and lower kilohertz frequencies. A point source model predicted a larger fraction of blocked fibres and greater change of threshold with distance as compared to the realistic cuff and nerve model. Significance. Our findings of widespread asynchronous KHF-evoked activity suggest that conduction block in the abdominal vagus nerves is unlikely with current clinical parameters. Our

  1. Fundamental mass transfer modeling of emission of volatile organic compounds from building materials

    Science.gov (United States)

    Bodalal, Awad Saad

    In this study, a mass transfer theory based model is presented for characterizing the VOC emissions from building materials. A 3-D diffusion model is developed to describe the emissions of volatile organic compounds (VOCs) from individual sources. Then the formulation is extended to include the emissions from composite sources (system comprising an assemblage of individual sources). The key parameters for the model (The diffusion coefficient of the VOC in the source material D, and the equilibrium partition coefficient k e) were determined independently (model parameters are determined without the use of chamber emission data). This procedure eliminated to a large extent the need for emission testing using environmental chambers, which is costly, time consuming, and may be subject to confounding sink effects. An experimental method is developed and implemented to measure directly the internal diffusion (D) and partition coefficients ( ke). The use of the method is illustrated for three types of VOC's: (i) Aliphatic Hydrocarbons, (ii) Aromatic Hydrocarbons and ( iii) Aldehydes, through typical dry building materials (carpet, plywood, particleboard, vinyl floor tile, gypsum board, sub-floor tile and OSB). Then correlations for predicting D and ke based solely on commonly available properties such as molecular weight and vapour pressure were proposed for each product and type of VOC. These correlations can be used to estimate the D and ke when direct measurement data are not available, and thus facilitate the prediction of VOC emissions from the building materials using mass transfer theory. The VOC emissions from a sub-floor material (made of the recycled automobile tires), and a particleboard are measured and predicted. Finally, a mathematical model to predict the diffusion coefficient through complex sources (floor adhesive) as a function of time was developed. Then this model (for diffusion coefficient in complex sources) was used to predict the emission rate from

  2. Quantitative Hydraulic Models Of Early Land Plants Provide Insight Into Middle Paleozoic Terrestrial Paleoenvironmental Conditions

    Science.gov (United States)

    Wilson, J. P.; Fischer, W. W.

    2010-12-01

    Fossil plants provide useful proxies of Earth’s climate because plants are closely connected, through physiology and morphology, to the environments in which they lived. Recent advances in quantitative hydraulic models of plant water transport provide new insight into the history of climate by allowing fossils to speak directly to environmental conditions based on preserved internal anatomy. We report results of a quantitative hydraulic model applied to one of the earliest terrestrial plants preserved in three dimensions, the ~396 million-year-old vascular plant Asteroxylon mackei. This model combines equations describing the rate of fluid flow through plant tissues with detailed observations of plant anatomy; this allows quantitative estimates of two critical aspects of plant function. First and foremost, results from these models quantify the supply of water to evaporative surfaces; second, results describe the ability of plant vascular systems to resist tensile damage from extreme environmental events, such as drought or frost. This approach permits quantitative comparisons of functional aspects of Asteroxylon with other extinct and extant plants, informs the quality of plant-based environmental proxies, and provides concrete data that can be input into climate models. Results indicate that despite their small size, water transport cells in Asteroxylon could supply a large volume of water to the plant's leaves--even greater than cells from some later-evolved seed plants. The smallest Asteroxylon tracheids have conductivities exceeding 0.015 m^2 / MPa * s, whereas Paleozoic conifer tracheids do not reach this threshold until they are three times wider. However, this increase in conductivity came at the cost of little to no adaptations for transport safety, placing the plant’s vegetative organs in jeopardy during drought events. Analysis of the thickness-to-span ratio of Asteroxylon’s tracheids suggests that environmental conditions of reduced relative

  3. An accurate real-time model of maglev planar motor based on compound Simpson numerical integration

    Directory of Open Access Journals (Sweden)

    Baoquan Kou

    2017-05-01

    Full Text Available To realize the high-speed and precise control of the maglev planar motor, a more accurate real-time electromagnetic model, which considers the influence of the coil corners, is proposed in this paper. Three coordinate systems for the stator, mover and corner coil are established. The coil is divided into two segments, the straight coil segment and the corner coil segment, in order to obtain a complete electromagnetic model. When only take the first harmonic of the flux density distribution of a Halbach magnet array into account, the integration method can be carried out towards the two segments according to Lorenz force law. The force and torque analysis formula of the straight coil segment can be derived directly from Newton-Leibniz formula, however, this is not applicable to the corner coil segment. Therefore, Compound Simpson numerical integration method is proposed in this paper to solve the corner segment. With the validation of simulation and experiment, the proposed model has high accuracy and can realize practical application easily.

  4. Measurements and receptor modeling of volatile organic compounds in Southeastern Mexico City, 2000–2007

    Directory of Open Access Journals (Sweden)

    H. Wöhrnschimmel

    2010-09-01

    Full Text Available Ambient samples of volatile organic compounds (VOCs were measured between 2000 and 2007 in Southeastern Mexico City, quantifying 13 species (ethane, propane, propylene, butane, acetylene, pentane, hexane, heptane, benzene, octane, toluene, nonane, o-xylene. These time series were analyzed for long-term trends, using linear regression models. A main finding was that the concentrations for several VOC species were decreasing during this period. A receptor model was applied to identify possible VOC sources, as well as temporal patterns in their respective contributions. Domestic use of liquefied petroleum gas (LPG and vehicle exhaust are suggested to be the principal emission sources, contributing together between 70% and 80% to the total of quantified species. Both diurnal and seasonal patterns, as well as a weekend effect were recognized in the modelled source contributions. Furthermore, decreasing trends over time were found for LPG and hot soak (−7.8% and −12.7% per year, respectively, p < 0.01, whereas for vehicle exhaust no significant trend was found.

  5. An accurate real-time model of maglev planar motor based on compound Simpson numerical integration

    Science.gov (United States)

    Kou, Baoquan; Xing, Feng; Zhang, Lu; Zhou, Yiheng; Liu, Jiaqi

    2017-05-01

    To realize the high-speed and precise control of the maglev planar motor, a more accurate real-time electromagnetic model, which considers the influence of the coil corners, is proposed in this paper. Three coordinate systems for the stator, mover and corner coil are established. The coil is divided into two segments, the straight coil segment and the corner coil segment, in order to obtain a complete electromagnetic model. When only take the first harmonic of the flux density distribution of a Halbach magnet array into account, the integration method can be carried out towards the two segments according to Lorenz force law. The force and torque analysis formula of the straight coil segment can be derived directly from Newton-Leibniz formula, however, this is not applicable to the corner coil segment. Therefore, Compound Simpson numerical integration method is proposed in this paper to solve the corner segment. With the validation of simulation and experiment, the proposed model has high accuracy and can realize practical application easily.

  6. Early Prostate Cancer: Hedonic Prices Model of Provider-Patient Interactions and Decisions

    International Nuclear Information System (INIS)

    Jani, Ashesh B.; Hellman, Samuel

    2008-01-01

    Purpose: To determine the relative influence of treatment features and treatment availabilities on final treatment decisions in early prostate cancer. Methods and Materials: We describe and apply a model, based on hedonic prices, to understand provider-patient interactions in prostate cancer. This model included four treatments (observation, external beam radiotherapy, brachytherapy, and prostatectomy) and five treatment features (one efficacy and four treatment complication features). We performed a literature search to estimate (1) the intersections of the 'bid' functions and 'offer' functions with the price function along different treatment feature axes, and (2) the treatments actually rendered in different patient subgroups based on age. We performed regressions to determine the relative weight of each feature in the overall interaction and the relative availability of each treatment modality to explain differences between observed vs. predicted use of different modalities in different patient subpopulations. Results: Treatment efficacy and potency preservation are the major factors influencing decisions for young patients, whereas preservation of urinary and rectal function is much more important for very elderly patients. Referral patterns seem to be responsible for most of the deviations of observed use of different treatments from those predicted by idealized provider-patient interactions. Specifically, prostatectomy is used far more commonly in young patients and radiotherapy and observation used far more commonly in elderly patients than predicted by a uniform referral pattern. Conclusions: The hedonic prices approach facilitated identifying the relative importance of treatment features and quantification of the impact of the prevailing referral pattern on prostate cancer treatment decisions

  7. Development of Monopole Interaction Models for Ionic Compounds. Part I: Estimation of Aqueous Henry’s Law Constants for Ions and Gas Phase pKa Values for Acidic Compounds

    Science.gov (United States)

    The SPARC (SPARC Performs Automated Reasoning in Chemistry) physicochemical mechanistic models for neutral compounds have been extended to estimate Henry’s Law Constant (HLC) for charged species by incorporating ionic electrostatic interaction models. Combinations of absolute aq...

  8. Analysis of thermoluminescence kinetics of Mg2SiO4:Tb compounds employing an interactive model

    International Nuclear Information System (INIS)

    Marcazzo, J.; Prokic, M.; Santiago, M.; Molina, P.; Caselli, E.

    2009-01-01

    The kinetics involved in the thermoluminescence (TL) of Mg 2 SiO 4 :Tb compounds has been investigated by unfolding glow curves employing both the General Order model and a model that takes into account interactions among traps. The dependence of the glow curve shape on dose is only correctly described if interaction among traps is included in the analysis.

  9. Construction and Optimization of a Heterologous Pathway for Protocatechuate Catabolism in Escherichia coli Enables Bioconversion of Model Aromatic Compounds.

    Science.gov (United States)

    Clarkson, Sonya M; Giannone, Richard J; Kridelbaugh, Donna M; Elkins, James G; Guss, Adam M; Michener, Joshua K

    2017-09-15

    The production of biofuels from lignocellulose yields a substantial lignin by-product stream that currently has few applications. Biological conversion of lignin-derived compounds into chemicals and fuels has the potential to improve the economics of lignocellulose-derived biofuels, but few microbes are able both to catabolize lignin-derived aromatic compounds and to generate valuable products. While Escherichia coli has been engineered to produce a variety of fuels and chemicals, it is incapable of catabolizing most aromatic compounds. Therefore, we engineered E. coli to catabolize protocatechuate, a common intermediate in lignin degradation, as the sole source of carbon and energy via heterologous expression of a nine-gene pathway from Pseudomonas putida KT2440. We next used experimental evolution to select for mutations that increased growth with protocatechuate more than 2-fold. Increasing the strength of a single ribosome binding site in the heterologous pathway was sufficient to recapitulate the increased growth. After optimization of the core pathway, we extended the pathway to enable catabolism of a second model compound, 4-hydroxybenzoate. These engineered strains will be useful platforms to discover, characterize, and optimize pathways for conversions of lignin-derived aromatics. IMPORTANCE Lignin is a challenging substrate for microbial catabolism due to its polymeric and heterogeneous chemical structure. Therefore, engineering microbes for improved catabolism of lignin-derived aromatic compounds will require the assembly of an entire network of catabolic reactions, including pathways from genetically intractable strains. Constructing defined pathways for aromatic compound degradation in a model host would allow rapid identification, characterization, and optimization of novel pathways. We constructed and optimized one such pathway in E. coli to enable catabolism of a model aromatic compound, protocatechuate, and then extended the pathway to a related

  10. Characterization of Novel Antimalarial Compound ACT-451840: Preclinical Assessment of Activity and Dose–Efficacy Modeling

    Science.gov (United States)

    Le Bihan, Amélie; Angulo-Barturen, Iñigo; Binkert, Christoph; Boss, Christoph; Brun, Reto; Brunner, Ralf; Buchmann, Stephan; Dechering, Koen J.; Delves, Michael; Ewerling, Sonja; Ferrer, Santiago; Fischli, Christoph; Gamo–Benito, Francisco Javier; Heidmann, Bibia; Jiménez-Díaz, María Belén; Leroy, Didier; Martínez, Maria Santos; Meyer, Solange; Moehrle, Joerg J.; Noviyanti, Rintis; Sanz, Laura María; Sauerwein, Robert W.; Scheurer, Christian; Schleiferboeck, Sarah; Sinden, Robert; Snyder, Christopher; Straimer, Judith; Wirjanata, Grennady; Marfurt, Jutta; Weller, Thomas; Clozel, Martine; Wittlin, Sergio

    2016-01-01

    Background Artemisinin resistance observed in Southeast Asia threatens the continued use of artemisinin-based combination therapy in endemic countries. Additionally, the diversity of chemical mode of action in the global portfolio of marketed antimalarials is extremely limited. Addressing the urgent need for the development of new antimalarials, a chemical class of potent antimalarial compounds with a novel mode of action was recently identified. Herein, the preclinical characterization of one of these compounds, ACT-451840, conducted in partnership with academic and industrial groups is presented. Method and Findings The properties of ACT-451840 are described, including its spectrum of activities against multiple life cycle stages of the human malaria parasite Plasmodium falciparum (asexual and sexual) and Plasmodium vivax (asexual) as well as oral in vivo efficacies in two murine malaria models that permit infection with the human and the rodent parasites P. falciparum and Plasmodium berghei, respectively. In vitro, ACT-451840 showed a 50% inhibition concentration of 0.4 nM (standard deviation [SD]: ± 0.0 nM) against the drug-sensitive P. falciparum NF54 strain. The 90% effective doses in the in vivo efficacy models were 3.7 mg/kg against P. falciparum (95% confidence interval: 3.3–4.9 mg/kg) and 13 mg/kg against P. berghei (95% confidence interval: 11–16 mg/kg). ACT-451840 potently prevented male gamete formation from the gametocyte stage with a 50% inhibition concentration of 5.89 nM (SD: ± 1.80 nM) and dose-dependently blocked oocyst development in the mosquito with a 50% inhibitory concentration of 30 nM (range: 23–39). The compound’s preclinical safety profile is presented and is in line with the published results of the first-in-man study in healthy male participants, in whom ACT-451840 was well tolerated. Pharmacokinetic/pharmacodynamic (PK/PD) modeling was applied using efficacy in the murine models (defined either as antimalarial activity or as

  11. A biokinetic model of inhaled Cm compounds in dogs: Application to human exposure data

    International Nuclear Information System (INIS)

    Guilmette, R.A.; Mewhinney, J.A.

    1989-01-01

    Curium isotopes are major by-products in irradiated nuclear reactor fuel and comprise a significant fraction of the alpha-emitting radionuclide inventory. Although little use is currently being made of purified Cm sources, such usage is possible if reprocessing of spent fuel becomes feasible. Because little information is available on the biokinetics and dosimetry of inhaled Cm compounds, a study was conducted in which adult beagle dogs received a single inhalation exposure to either a monodisperse aerosol of 244Cm2O3 (1.4 micron activity median aerodynamic diameter [AMAD]; sigma g = 1.16) or a polydisperse aerosol of 244Cm (NO3)3 (1.1 micron AMAD; sigma g = 1.74). At times ranging from 4 h to 2 y after exposure, animals were sacrificed and their tissues analyzed for Cm content. The data describing the uptake and retention of 244Cm in the different organs and tissues and the measured rates of excretion of these dogs formed the basis on which a biokinetic model of Cm metabolism was constructed. This Cm model was based on a previously published model of the biokinetics of 241Am that was shown to be applicable to data from human cases of inhalation exposure to 241Am aerosols. This Cm model was found to be adequate to describe the biological distribution of Cm in dogs and was also applied to the sparse data from humans. Reasonable agreement was found between the model predictions for lung retention of Cm and for urinary excretion patterns in humans

  12. Adsorption and degradation of model volatile organic compounds by a combined titania-montmorillonite-silica photocatalyst

    International Nuclear Information System (INIS)

    Chen Jiangyao; Li Guiying; He Zhigui; An Taicheng

    2011-01-01

    Highlights: → Adsorptive combined titania-montmorillonite-silica photocatalysts synthesized. → All catalysts had relatively high adsorption capacities of multinary VOCs. → All catalysts preferred to adsorb the VOCs with higher polarity. → CTMS80 can effectively photocatalytically remove VOCs of various components. - Abstract: A series of adsorptive photocatalysts, combined titania-montmorillonite-silica were synthesized. The resultant photocatalysts consisted of more and more spherically agglomerated TiO 2 particles with increasing of TiO 2 content, and anatase was the only crystalline phase with nano-scale TiO 2 particles. With increasing of the cation exchange capacity to TiO 2 molar ratio, specific surface area and pore volume increased very slightly. In a fluidized bed photocatalytic reactor by choosing toluene, ethyl acetate and ethanethiol as model pollutants, all catalysts had relatively high adsorption capacities and preferred to adsorb higher polarity pollutants. Langmuir isotherm model better described equilibrium data compared to Freundlich model. Competitive adsorptions were observed for the mixed pollutants on the catalysts, leading to decrease adsorption capacity for each pollutant. The combined titania-montmorillonite-silica photocatalyst exhibited excellent photocatalytic removal ability to model pollutants of various components. Almost 100% of degradation efficiency was achieved within 120 min for each pollutant with about 500 ppb initial concentration, though the efficiencies of multi-component compounds slightly decreased. All photocatalytic reactions followed the Langmuir-Hinshelwood model. Degradation rate constants of multi-component systems were lower than those for single systems, following the order of toluene < ethyl acetate < ethanethiol, and increased with the increase of adsorption capacities for different pollutants of various components.

  13. Providing Context for Complexity: Using Infographics and Conceptual Models to Teach Global Change Processes

    Science.gov (United States)

    Bean, J. R.; White, L. D.

    2015-12-01

    Understanding modern and historical global changes requires interdisciplinary knowledge of the physical and life sciences. The Understanding Global Change website from the UC Museum of Paleontology will use a focal infographic that unifies diverse content often taught in separate K-12 science units. This visualization tool provides scientists with a structure for presenting research within the broad context of global change, and supports educators with a framework for teaching and assessing student understanding of complex global change processes. This new approach to teaching the science of global change is currently being piloted and refined based on feedback from educators and scientists in anticipation of a 2016 website launch. Global change concepts are categorized within the infographic as causes of global change (e.g., burning of fossil fuels, volcanism), ongoing Earth system processes (e.g., ocean circulation, the greenhouse effect), and the changes scientists measure in Earth's physical and biological systems (e.g., temperature, extinctions/radiations). The infographic will appear on all website content pages and provides a template for the creation of flowcharts, which are conceptual models that allow teachers and students to visualize the interdependencies and feedbacks among processes in the atmosphere, hydrosphere, biosphere, and geosphere. The development of this resource is timely given that the newly adopted Next Generation Science Standards emphasize cross-cutting concepts, including model building, and Earth system science. Flowchart activities will be available on the website to scaffold inquiry-based lessons, determine student preconceptions, and assess student content knowledge. The infographic has already served as a learning and evaluation tool during professional development workshops at UC Berkeley, Stanford University, and the Smithsonian National Museum of Natural History. At these workshops, scientists and educators used the infographic

  14. Neuropsychologists as primary care providers of cognitive health: A novel comprehensive cognitive wellness service delivery model.

    Science.gov (United States)

    Pimental, Patricia A; O'Hara, John B; Jandak, Jessica L

    2018-01-01

    By virtue of their extensive knowledge base and specialized training in brain-behavior relationships, neuropsychologists are especially poised to execute a unique broad-based approach to overall cognitive wellness and should be viewed as primary care providers of cognitive health. This article will describe a novel comprehensive cognitive wellness service delivery model including cognitive health, anti-aging, lifelong wellness, and longevity-oriented practices. These practice areas include brain-based cognitive wellness, emotional and spiritually centric exploration, and related multimodality health interventions. As experts in mind-body connections, neuropsychologists can provide a variety of evidence-based treatment options, empowering patients with a sense of value and purpose. Multiple areas of clinical therapy skill-based learning, tailor-made to fit individual needs, will be discussed including: brain stimulating activities, restorative techniques, automatic negative thoughts and maladaptive thinking reduction, inflammation and pain management techniques, nutrition and culinary focused cognitive wellness, spirituality based practices and mindfulness, movement and exercise, alternative/complimentary therapies, relationship restoration/social engagement, and trauma healing/meaning. Cognitive health rests upon the foundation of counteracting mind-body connection disruptions from multiple etiologies including inflammation, chronic stress, metabolic issues, cardiac conditions, autoimmune disease, neurological disorders, infectious diseases, and allergy spectrum disorders. Superimposed on these issues are lifestyle patterns and negative health behaviors that develop as ill-fated compensatory mechanisms used to cope with life stressors and aging. The brain and body are electrical systems that can "short circuit." The therapy practices inherent in the proposed cognitive wellness service delivery model can provide preventative insulation and circuit breaking against

  15. Mathematical modeling provides kinetic details of the human immune response to vaccination

    Directory of Open Access Journals (Sweden)

    Dustin eLe

    2015-01-01

    Full Text Available With major advances in experimental techniques to track antigen-specific immune responses many basic questions on the kinetics of virus-specific immunity in humans remain unanswered. To gain insights into kinetics of T and B cell responses in human volunteers we combine mathematical models and experimental data from recent studies employing vaccines against yellow fever and smallpox. Yellow fever virus-specific CD8 T cell population expanded slowly with the average doubling time of 2 days peaking 2.5 weeks post immunization. Interestingly, we found that the peak of the yellow fever-specific CD8 T cell response is determined by the rate of T cell proliferation and not by the precursor frequency of antigen-specific cells as has been suggested in several studies in mice. We also found that while the frequency of virus-specific T cells increases slowly, the slow increase can still accurately explain clearance of yellow fever virus in the blood. Our additional mathematical model describes well the kinetics of virus-specific antibody-secreting cell and antibody response to vaccinia virus in vaccinated individuals suggesting that most of antibodies in 3 months post immunization are derived from the population of circulating antibody-secreting cells. Taken together, our analysis provides novel insights into mechanisms by which live vaccines induce immunity to viral infections and highlight challenges of applying methods of mathematical modeling to the current, state-of-the-art yet limited immunological data.

  16. Mathematical modeling provides kinetic details of the human immune response to vaccination.

    Science.gov (United States)

    Le, Dustin; Miller, Joseph D; Ganusov, Vitaly V

    2014-01-01

    With major advances in experimental techniques to track antigen-specific immune responses many basic questions on the kinetics of virus-specific immunity in humans remain unanswered. To gain insights into kinetics of T and B cell responses in human volunteers we combined mathematical models and experimental data from recent studies employing vaccines against yellow fever and smallpox. Yellow fever virus-specific CD8 T cell population expanded slowly with the average doubling time of 2 days peaking 2.5 weeks post immunization. Interestingly, we found that the peak of the yellow fever-specific CD8 T cell response was determined by the rate of T cell proliferation and not by the precursor frequency of antigen-specific cells as has been suggested in several studies in mice. We also found that while the frequency of virus-specific T cells increased slowly, the slow increase could still accurately explain clearance of yellow fever virus in the blood. Our additional mathematical model described well the kinetics of virus-specific antibody-secreting cell and antibody response to vaccinia virus in vaccinated individuals suggesting that most of antibodies in 3 months post immunization were derived from the population of circulating antibody-secreting cells. Taken together, our analysis provided novel insights into mechanisms by which live vaccines induce immunity to viral infections and highlighted challenges of applying methods of mathematical modeling to the current, state-of-the-art yet limited immunological data.

  17. MODEL REQUEST FOR PROPOSALS TO PROVIDE ENERGY AND OTHER ATTRIBUTES FROM AN OFFSHORE WIND POWER PROJECT

    Energy Technology Data Exchange (ETDEWEB)

    Jeremy Firestone; Dawn Kurtz Crompton

    2011-10-22

    This document provides a model RFP for new generation. The 'base' RFP is for a single-source offshore wind RFP. Required modifications are noted should a state or utility seek multi-source bids (e.g., all renewables or all sources). The model is premised on proposals meeting threshold requirements (e.g., a MW range of generating capacity and a range in terms of years), RFP issuer preferences (e.g., likelihood of commercial operation by a date certain, price certainty, and reduction in congestion), and evaluation criteria, along with a series of plans (e.g., site, environmental effects, construction, community outreach, interconnection, etc.). The Model RFP places the most weight on project risk (45%), followed by project economics (35%), and environmental and social considerations (20%). However, if a multi-source RFP is put forward, the sponsor would need to either add per-MWh technology-specific, life-cycle climate (CO2), environmental and health impact costs to bid prices under the 'Project Economics' category or it should increase the weight given to the 'Environmental and Social Considerations' category.

  18. Creating a market: an economic analysis of the purchaser-provider model.

    Science.gov (United States)

    Shackley, P; Healey, A

    1993-09-01

    The focus of this paper is the extent to which the purchaser-provider split and the creation of a market in the provision of health care can be expected to bring about greater efficiency within the new NHS. The starting point is a theoretical discussion of markets and competition. In particular, emphasis is placed upon the economic model of perfect competition. It is argued that because of the existence of externalities, uncertainty and a lack of perfect information, an unregulated market in health care will almost certainly fail. In view of this, the imperfect provider markets of monopoly and contestable markets, which are of particular relevance to health care, are discussed. A description of the new health care market and the principal actors within it is followed by an evaluation of the new health care market. It is argued that in view of the restrictions to competition that exist between providers, some form of price regulation will be necessary to prevent monopolistic behaviour in the hospital sector. Regulation of purchasers is also suggested as a means of improving efficiency. It is concluded that competition may be a necessary condition for increased efficiency in health care provision, but is not sufficient in itself. Other incentives in the hospital sector are necessary to assist the market process and to enhance its impact on efficiency.

  19. Little Evidence Exists To Support The Expectation That Providers Would Consolidate To Enter New Payment Models.

    Science.gov (United States)

    Neprash, Hannah T; Chernew, Michael E; McWilliams, J Michael

    2017-02-01

    Provider consolidation has been associated with higher health care prices and spending. The prevailing wisdom is that payment reform will accelerate consolidation, especially between physicians and hospitals and among physician groups, as providers position themselves to bear financial risk for the full continuum of patient care. Drawing on data from a number of sources from 2008 onward, we examined the relationship between Medicare's accountable care organization (ACO) programs and provider consolidation. We found that consolidation was under way in the period 2008-10, before the Affordable Care Act (ACA) established the ACO programs. While the number of hospital mergers and the size of specialty-oriented physician groups increased after the ACA was passed, we found minimal evidence that consolidation was associated with ACO penetration at the market level or with physicians' participation in ACOs within markets. We conclude that payment reform has been associated with little acceleration in consolidation in addition to trends already under way, but there is evidence of potential defensive consolidation in response to new payment models. Project HOPE—The People-to-People Health Foundation, Inc.

  20. The Nordic welfare model providing energy transition? A political geography approach to the EU RES directive

    International Nuclear Information System (INIS)

    Westholm, Erik; Beland Lindahl, Karin

    2012-01-01

    The EU Renewable Energy Strategy (RES) Directive requires that each member state obtain 20% of its energy supply from renewable sources by 2020. If fully implemented, this implies major changes in institutions, infrastructure, land use, and natural resource flows. This study applies a political geography perspective to explore the transition to renewable energy use in the heating and cooling segment of the Swedish energy system, 1980–2010. The Nordic welfare model, which developed mainly after the Second World War, required relatively uniform, standardized local and regional authorities functioning as implementation agents for national politics. Since 1980, the welfare orientation has gradually been complemented by competition politics promoting technological change, innovation, and entrepreneurship. This combination of welfare state organization and competition politics provided the dynamics necessary for energy transition, which occurred in a semi-public sphere of actors at various geographical scales. However, our analysis, suggest that this was partly an unintended policy outcome, since it was based on a welfare model with no significant energy aims. Our case study suggests that state organization plays a significant role, and that the EU RES Directive implementation will be uneven across Europe, reflecting various welfare models with different institutional pre-requisites for energy transition. - Highlights: ► We explore the energy transition in the heating/cooling sector in Sweden 1980–2000. ► The role of the state is studied from a political geography perspective. ► The changing welfare model offered the necessary institutional framework. ► Institutional arrangements stand out as central to explain the relative success. ► The use of renewables in EU member states will continue to vary significantly.

  1. Kinetic modelling and optimisation of antimicrobial compound production by Candida pyralidae KU736785 for control of Candida guilliermondii.

    Science.gov (United States)

    Mewa-Ngongang, Maxwell; du Plessis, Heinrich W; Hutchinson, Ucrecia F; Mekuto, Lukhanyo; Ntwampe, Seteno Ko

    2017-06-01

    Biological antimicrobial compounds from yeast can be used to address the critical need for safer preservatives in food, fruit and beverages. The inhibition of Candida guilliermondii, a common fermented beverage spoilage organism, was achieved using antimicrobial compounds produced by Candida pyralidae KU736785. The antimicrobial production system was modelled and optimised using response surface methodology, with 22.5 ℃ and pH of 5.0 being the optimum conditions. A new concept for quantifying spoilage organism inhibition was developed. The inhibition activity of the antimicrobial compounds was observed to be at a maximum after 17-23 h of fermentation, with C. pyralidae concentration being between 0.40 and 1.25 × 10 9 CFU ml -1 , while its maximum specific growth rate was 0.31-0.54 h -1 . The maximum inhibitory activity was between 0.19 and 1.08 l contaminated solidified media per millilitre of antimicrobial compound used. Furthermore, the antimicrobial compound formation rate was 0.037-0.086 l VZI ml -1 ACU h -1 , respectively. The response surface methodology analysis showed that the model developed sufficiently described the antimicrobial compound formation rate 1.08 l VZI ml -1 ACU, as 1.17 l VZI ml -1 ACU, predicted under the optimum production conditions.

  2. Intracellular Diagnostics: Hunting for the Mode of Action of Redox-Modulating Selenium Compounds in Selected Model Systems

    Directory of Open Access Journals (Sweden)

    Dominika Mániková

    2014-08-01

    Full Text Available Redox-modulating compounds derived from natural sources, such as redox active secondary metabolites, are currently of considerable interest in the field of chemoprevention, drug and phytoprotectant development. Unfortunately, the exact and occasionally even selective activity of such products, and the underlying (bio-chemical causes thereof, are often only poorly understood. A combination of the nematode- and yeast-based assays provides a powerful platform to investigate a possible biological activity of a new compound and also to explore the “redox link” which may exist between its activity on the one side and its chemistry on the other. Here, we will demonstrate the usefulness of this platform for screening several selenium and tellurium compounds for their activity and action. We will also show how the nematode-based assay can be used to obtain information on compound uptake and distribution inside a multicellular organism, whilst the yeast-based system can be employed to explore possible intracellular mechanisms via chemogenetic screening and intracellular diagnostics. Whilst none of these simple and easy-to-use assays can ultimately substitute for in-depth studies in human cells and animals, these methods nonetheless provide a first glimpse on the possible biological activities of new compounds and offer direction for more complicated future investigations. They may also uncover some rather unpleasant biochemical actions of certain compounds, such as the ability of the trace element supplement selenite to induce DNA strand breaks.

  3. LES Modeling with Experimental Validation of a Compound Channel having Converging Floodplain

    Science.gov (United States)

    Mohanta, Abinash; Patra, K. C.

    2018-04-01

    Computational fluid dynamics (CFD) is often used to predict flow structures in developing areas of a flow field for the determination of velocity field, pressure, shear stresses, effect of turbulence and others. A two phase three-dimensional CFD model along with the large eddy simulation (LES) model is used to solve the turbulence equation. This study aims to validate CFD simulations of free surface flow or open channel flow by using volume of fluid method by comparing the data observed in hydraulics laboratory of the National Institute of Technology, Rourkela. The finite volume method with a dynamic sub grid scale was carried out for a constant aspect ratio and convergence condition. The results show that the secondary flow and centrifugal force influence flow pattern and show good agreement with experimental data. Within this paper over-bank flows have been numerically simulated using LES in order to predict accurate open channel flow behavior. The LES results are shown to accurately predict the flow features, specifically the distribution of secondary circulations both for in-bank channels as well as over-bank channels at varying depth and width ratios in symmetrically converging flood plain compound sections.

  4. Active Compounds of Rhubarb Root and Rhizome in Animal Model Experiments of Focal Cerebral Ischemia

    Directory of Open Access Journals (Sweden)

    Ai-ju Liu

    2015-01-01

    Full Text Available Rhubarb root and rhizome (RRR has been clinically used for stroke at least 2000 years and is still used in modern times in both China and elsewhere worldwide. The objective of present study was to evaluate the efficacy of active compounds of RRR (ACRRR for experimental ischemic stroke. Studies of ACRRR in animal models of ischemic stroke were identified from 5 databases until April 2014. Study quality for each included article was evaluated according to the CAMARADES 10-item checklist. Outcome measures were neurological deficit score and infarct size. All the data were analyzed using RevMan 5.1 software. As a result, 20 studies were identified describing procedures involving 577 animals. The quality score of studies ranges from 2 to 6, and the median was 3.4. Six studies showed significant effects of ACRRR for improving infarct size compared with model group (P<0.01. Six studies indicated significant effects of ACRRR for improving the neurological deficit scores according to Zea longa criterion or eight-point criterion (P<0.01. In conclusion, these findings demonstrated a possible efficacy of ACRRR that have potential neuroprotective effect for experimental ischemic stroke. However, these apparently positive findings should be interpreted with caution because of the methodological flaws.

  5. Biodistribution of a new boron compound for BNCT in an experimental model of oral cancer

    International Nuclear Information System (INIS)

    Kreimann, Erica L.; Itoiz, Maria E.; Schwint, Amanda E.; Miura, M.; Coderre, J.A.; Garavaglia, Ricardo; Batistoni, Daniel A.

    2000-01-01

    We have proposed and validated the HCP carcinogenesis model of oral cancer, a model that mimics spontaneous malignant transformation, for BNCT research in a separate study. We herein perform a biodistribution study of a lipophilic carborane-containing tetraphenylporphyrin, CuTCPH, in this model. This compound was previously tested in a model of mice bearing subcutaneously transplanted mammary carcinomas. In the present study CuTCPH was administered as a single i.p. injection at a dose of 32 μg/g b.w. (10 μg B/g b.w.) or as 4 i.p. injections over 2 days at a dose of 32 μg/g b.w. per injection. Blood (Bl) and tissue, i.e. tumor (T), precancerous tissue surrounding tumor (P), normal pouch (N), skin, tongue, cheek and palate mucosa, liver, spleen, parotid gland and brain were sampled 3, 6, 12, 24, 48 and 72 hs post-administration in the single dose protocol and 1-4 days after the last injection in the multidose protocol. Boron (B) analysis was performed by ICP-AES. The maximum ratio of B concentration for the single dose protocol was 32.7:1 for T:N and 31.8:1 for T:Bl. The B value in tumor reached a maximum of 43.8 ppm. However, the mean value of 16 ± 14.3 ppm fell short of therapeutically useful levels. The multidose protocol yielded maximum ratios of 53.33:1 for T:N and 3633.3:1 for T:Bl. The maximum absolute B value in tumor reached 106.40 ppm. The mean value in tumor 3 days post-administration was 68.02 ± 25.02. Absolute and relative maximum and average B values markedly exceeded the therapeutic threshold values. (author)

  6. Ecosystem Services Provided by Agricultural Land as Modeled by Broad Scale Geospatial Analysis

    Science.gov (United States)

    Kokkinidis, Ioannis

    Agricultural ecosystems provide multiple services including food and fiber provision, nutrient cycling, soil retention and water regulation. Objectives of the study were to identify and quantify a selection of ecosystem services provided by agricultural land, using existing geospatial tools and preferably free and open source data, such as the Virginia Land Use Evaluation System (VALUES), the North Carolina Realistic Yield Expectations (RYE) database, and the land cover datasets NLCD and CDL. Furthermore I sought to model tradeoffs between provisioning and other services. First I assessed the accuracy of agricultural land in NLCD and CDL over a four county area in eastern Virginia using cadastral parcels. I uncovered issues concerning the definition of agricultural land. The area and location of agriculture saw little change in the 19 years studied. Furthermore all datasets have significant errors of omission (11.3 to 95.1%) and commission (0 to 71.3%). Location of agriculture was used with spatial crop yield databases I created and combined with models I adapted to calculate baseline values for plant biomass, nutrient composition and requirements, land suitability for and potential production of biofuels and the economic impact of agriculture for the four counties. The study area was then broadened to cover 97 counties in eastern Virginia and North Carolina, investigating the potential for increased regional grain production through intensification and extensification of agriculture. Predicted yield from geospatial crop models was compared with produced yield from the NASS Survey of Agriculture. Area of most crops in CDL was similar to that in the Survey of Agriculture, but a yield gap is present for most years, partially due to weather, thus indicating potential for yield increase through intensification. Using simple criteria I quantified the potential to extend agriculture in high yield land in other uses and modeled the changes in erosion and runoff should

  7. Biological Model Development as an Opportunity to Provide Content Auditing for the Foundational Model of Anatomy Ontology.

    Science.gov (United States)

    Wang, Lucy L; Grunblatt, Eli; Jung, Hyunggu; Kalet, Ira J; Whipple, Mark E

    2015-01-01

    Constructing a biological model using an established ontology provides a unique opportunity to perform content auditing on the ontology. We built a Markov chain model to study tumor metastasis in the regional lymphatics of patients with head and neck squamous cell carcinoma (HNSCC). The model attempts to determine regions with high likelihood for metastasis, which guides surgeons and radiation oncologists in selecting the boundaries of treatment. To achieve consistent anatomical relationships, the nodes in our model are populated using lymphatic objects extracted from the Foundational Model of Anatomy (FMA) ontology. During this process, we discovered several classes of inconsistencies in the lymphatic representations within the FMA. We were able to use this model building opportunity to audit the entities and connections in this region of interest (ROI). We found five subclasses of errors that are computationally detectable and resolvable, one subclass of errors that is computationally detectable but unresolvable, requiring the assistance of a content expert, and also errors of content, which cannot be detected through computational means. Mathematical descriptions of detectable errors along with expert review were used to discover inconsistencies and suggest concepts for addition and removal. Out of 106 organ and organ parts in the ROI, 8 unique entities were affected, leading to the suggestion of 30 concepts for addition and 4 for removal. Out of 27 lymphatic chain instances, 23 were found to have errors, with a total of 32 concepts suggested for addition and 15 concepts for removal. These content corrections are necessary for the accurate functioning of the FMA and provide benefits for future research and educational uses.

  8. IAEA technical meeting: Assess and co-ordinate modelling needs and data providers. Summary report

    International Nuclear Information System (INIS)

    Clark, R.E.H.

    2004-05-01

    This report briefly describes the proceedings, conclusions and recommendations of the Technical Meeting to 'Assess and Co-ordinate Modelling Needs and Data Providers', held on 4-5 December 2003. Eight international experts on atomic and molecular data related to fusion energy research activities participated in the meeting. Each participant reviewed the current status of their own speciality and current lines of research as well as anticipated needs in new data for nuclear fusion energy research. Current CRPs on related topics were reviewed. In light of current research activities and anticipated data needs for fusion, a detailed set of tasks appropriate for a new CRP was developed. This meeting completely fulfilled the specified goals. (author)

  9. A model to compare a defined benefit pension fund with a defined contribution provident fund

    Directory of Open Access Journals (Sweden)

    J.M. Nevin

    2003-12-01

    Full Text Available During 1994 universities and certain other institutions were given the option of setting up private retirement funds as an alternative to the AIPF. Because of the underfundedness of the AIPF only a substantially reduced Actuarial Reserve Value could be transferred to the new fund on behalf of each member. Employees at these institutions had to make the difficult decision of whether to remain a member of the AIPF or to join a new fund. Several institutions created defined contribution funds as an alternative to the AIPF. In such funds the member carries the investment risk and most institutions felt the need to provide some form of top-up of the Transfer Value. A simple mathematical model is formulated to aid in the comparison of expected retirement benefits under the AIPF and a private fund and to investigate the management problem of distributing additional top-up funds in a fair manner amongst the various age groups within the fund.

  10. Problems of Modelling Toxic Compounds Emitted by a Marine Internal Combustion Engine in Unsteady States

    Directory of Open Access Journals (Sweden)

    Rudnicki Jacek

    2015-01-01

    Full Text Available Contemporary engine tests are performed based on the theory of experiment. The available versions of programmes used for analysing experimental data make frequent use of the multiple regression model, which enables examining effects and interactions between input model parameters and a single output variable. The use of multi-equation models provides more freedom in analysing the measured results, as those models enable simultaneous analysis of effects and interactions between many output variables. They can also be used as a tool in preparing experimental material for other advanced diagnostic tools, such as the models making use of neural networks which, when properly prepared, enable also analysing measurement results recorded during dynamic processes.

  11. Cubic rare-earth compounds: variants of the three-state Potts model

    International Nuclear Information System (INIS)

    Kim, D.; Levy, P.M.; Uffer, L.F.

    1975-01-01

    In appropriate cubic fields, rare-earth ions have sixfold degenerate ground states. When the angular momentum of the rare earth is large, the six levels are characterized by states that are directed along the cube edges. Within these states the angular momentum operators J/sub x/, J/sub y/, and J/sub z/ have particularly simple matrix representations. The projection of an isotropic pair coupling between the rare earths onto these sixfold degenerate states leads to an interaction Hamiltonian H = -I Σ/sub (ij)/ sigma/sub i/sigma/sub j/delta/sub l/sub i/sub l/sub j//, where sigma takes on the values +-1 and l the values x, y, and z. This interaction is a variant of the three-state Potts model. Magnetic and quadrupolar anisotropy field terms are added to the Hamiltonian and the symmetry properties of the phase diagram associated with this model are determined. For nonzero quadrupolar anisotropy fields, the model is shown to have the thermodynamic behavior of an Ising model. However, for zero fields a new symmetry appears and in the mean-field approximation the model has tricritical-like exponents. This simple model is able to account for the large specific-heat critical exponent α' = 1 / 2 which has been observed for holmium antimonide in zero external fields. To the extent that the mean-field approximation is an accurate guide, we predict there are many cubic rare-earth compounds which exhibit tricritical-like behavior in zero field. In addition, for pure quadrupole coupling between rare earths in the sixfold degenerate states, the interaction Hamiltonian is exactly the three-state Potts model. In the mean-field approximation this system has a first-order phase transition. However, a small quadrupolar anisotropy field is sufficient to drive the system to a wing critical point. The specific heat has a critical exponent of α = 2 / 3 or 1 depending on the path taken to approach this critical point. (auth)

  12. Development of a general model for determination of thermal conductivity of liquid chemical compounds at atmospheric pressure

    DEFF Research Database (Denmark)

    Gharagheizi, Farhad; Ilani‐Kashkouli, Poorandokht; Sattari, Mehdi

    2013-01-01

    In this communication, a general model for representation/presentation of the liquid thermal conductivity of chemical compounds (mostly organic) at 1 atm pressure for temperatures below normal boiling point and at saturation pressure for temperatures above the normal boiling point is developed...... using the Gene Expression Programming algorithm. Approximately 19,000 liquid thermal conductivity data at different temperatures related to 1636 chemical compounds collected from the DIPPR 801 database are used to obtain the model as well as to assess its predictive capability. The parameters...

  13. Confidence Intervals for Weighted Composite Scores under the Compound Binomial Error Model

    Science.gov (United States)

    Kim, Kyung Yong; Lee, Won-Chan

    2018-01-01

    Reporting confidence intervals with test scores helps test users make important decisions about examinees by providing information about the precision of test scores. Although a variety of estimation procedures based on the binomial error model are available for computing intervals for test scores, these procedures assume that items are randomly…

  14. A stochastic simulation model for reliable PV system sizing providing for solar radiation fluctuations

    International Nuclear Information System (INIS)

    Kaplani, E.; Kaplanis, S.

    2012-01-01

    Highlights: ► Solar radiation data for European cities follow the Extreme Value or Weibull distribution. ► Simulation model for the sizing of SAPV systems based on energy balance and stochastic analysis. ► Simulation of PV Generator-Loads-Battery Storage System performance for all months. ► Minimum peak power and battery capacity required for reliable SAPV sizing for various European cities. ► Peak power and battery capacity reduced by more than 30% for operation 95% success rate. -- Abstract: The large fluctuations observed in the daily solar radiation profiles affect highly the reliability of the PV system sizing. Increasing the reliability of the PV system requires higher installed peak power (P m ) and larger battery storage capacity (C L ). This leads to increased costs, and makes PV technology less competitive. This research paper presents a new stochastic simulation model for stand-alone PV systems, developed to determine the minimum installed P m and C L for the PV system to be energy independent. The stochastic simulation model developed, makes use of knowledge acquired from an in-depth statistical analysis of the solar radiation data for the site, and simulates the energy delivered, the excess energy burnt, the load profiles and the state of charge of the battery system for the month the sizing is applied, and the PV system performance for the entire year. The simulation model provides the user with values for the autonomy factor d, simulating PV performance in order to determine the minimum P m and C L depending on the requirements of the application, i.e. operation with critical or non-critical loads. The model makes use of NASA’s Surface meteorology and Solar Energy database for the years 1990–2004 for various cities in Europe with a different climate. The results obtained with this new methodology indicate a substantial reduction in installed peak power and battery capacity, both for critical and non-critical operation, when compared to

  15. Cameroon mid-level providers offer a promising public health dentistry model

    Directory of Open Access Journals (Sweden)

    Achembong Leo

    2012-11-01

    Full Text Available Background Oral health services are inadequate and unevenly distributed in many developing countries, particularly those in sub-Saharan Africa. Rural areas in these countries and poorer sections of the population in urban areas often do not have access to oral health services mainly because of a significant shortage of dentists and the high costs of care. We reviewed Cameroon’s experience with deploying a mid-level cadre of oral health professionals and the feasibility of establishing a more formal and predictable role for these health workers. We anticipate that a task-shifting approach in the provision of dental care will significantly improve the uneven distribution of oral health services particularly in the rural areas of Cameroon, which is currently served by only 3% of the total number of dentists. Methods The setting of this study was the Cameroon Baptist Convention Health Board (BCHB, which has four dentists and 42 mid-level providers. De-identified data were collected manually from the registries of 10 Baptist Convention clinics located in six of Cameroon’s 10 regions and then entered into an Excel format before importing into STATA. A retrospective abstraction of all entries for patient visits starting October 2010, and going back in time until 1500 visits were extracted from each clinic. Results This study showed that mid-level providers in BCHB clinics are offering a full scope of dental work across the 10 clinics, with the exception of treatment for major facial injuries. Mid-level providers alone performed 93.5% of all extractions, 87.5% of all fillings, 96.5% of all root canals, 97.5% of all cleanings, and 98.1% of all dentures. The dentists also typically played a teaching role in training the mid-level providers. Conclusions The Ministry of Health in Cameroon has an opportunity to learn from the BCHB model to expand access to oral health care across the country. This study shows the benefits of using a simple, workable, low

  16. OpenClimateGIS - A Web Service Providing Climate Model Data in Commonly Used Geospatial Formats

    Science.gov (United States)

    Erickson, T. A.; Koziol, B. W.; Rood, R. B.

    2011-12-01

    The goal of the OpenClimateGIS project is to make climate model datasets readily available in commonly used, modern geospatial formats used by GIS software, browser-based mapping tools, and virtual globes.The climate modeling community typically stores climate data in multidimensional gridded formats capable of efficiently storing large volumes of data (such as netCDF, grib) while the geospatial community typically uses flexible vector and raster formats that are capable of storing small volumes of data (relative to the multidimensional gridded formats). OpenClimateGIS seeks to address this difference in data formats by clipping climate data to user-specified vector geometries (i.e. areas of interest) and translating the gridded data on-the-fly into multiple vector formats. The OpenClimateGIS system does not store climate data archives locally, but rather works in conjunction with external climate archives that expose climate data via the OPeNDAP protocol. OpenClimateGIS provides a RESTful API web service for accessing climate data resources via HTTP, allowing a wide range of applications to access the climate data.The OpenClimateGIS system has been developed using open source development practices and the source code is publicly available. The project integrates libraries from several other open source projects (including Django, PostGIS, numpy, Shapely, and netcdf4-python).OpenClimateGIS development is supported by a grant from NOAA's Climate Program Office.

  17. A Novel Stackelberg-Bertrand Game Model for Pricing Content Provider

    Directory of Open Access Journals (Sweden)

    Cheng Zhang

    2015-11-01

    Full Text Available With the popularity of smart devices such as smartphone, tablet, contents that traditionally be viewed on a personal computer, can also be viewed on these smart devices. The demand for contents thus is increasing year by year, which makes the content providers (CPs get great revenue from either users’ subscription or advertisement. On the other hand, Internet service providers (ISPs, who keep investing in the network technology or capacity capacity to support the huge traffic generated by contents, do not benefit directly from the content traffic. One choice for ISPs is to charge CPs to share the revenue from the huge content traffic. Then ISPs have enough incentives to invest in network infrastructure to improve quality of services (QoS, which eventually benefit CPs and users. This paper presents a novel economic model called Stackelberg-Bertrand game to capture the interaction and competitions among ISPs, CPs and users when ISPs charge CPs. A generic user demand function is assumed to capture the sensitivity of demand to prices of ISPs and CPs. The numerical results show that the price elasticity of ISP and CP plays an important part on the payoff of the ISP and CP.

  18. Phenolic Molding Compounds

    Science.gov (United States)

    Koizumi, Koji; Charles, Ted; de Keyser, Hendrik

    Phenolic Molding Compounds continue to exhibit well balanced properties such as heat resistance, chemical resistance, dimensional stability, and creep resistance. They are widely applied in electrical, appliance, small engine, commutator, and automotive applications. As the focus of the automotive industry is weight reduction for greater fuel efficiency, phenolic molding compounds become appealing alternatives to metals. Current market volumes and trends, formulation components and its impact on properties, and a review of common manufacturing methods are presented. Molding processes as well as unique advanced techniques such as high temperature molding, live sprue, and injection/compression technique provide additional benefits in improving the performance characterisitics of phenolic molding compounds. Of special interest are descriptions of some of the latest innovations in automotive components, such as the phenolic intake manifold and valve block for dual clutch transmissions. The chapter also characterizes the most recent developments in new materials, including long glass phenolic molding compounds and carbon fiber reinforced phenolic molding compounds exhibiting a 10-20-fold increase in Charpy impact strength when compared to short fiber filled materials. The role of fatigue testing and fatigue fracture behavior presents some insight into long-term reliability and durability of glass-filled phenolic molding compounds. A section on new technology outlines the important factors to consider in modeling phenolic parts by finite element analysis and flow simulation.

  19. An acute rat in vivo screening model to predict compounds that alter blood glucose and/or insulin regulation.

    Science.gov (United States)

    Brott, David A; Diamond, Melody; Campbell, Pam; Zuvich, Andy; Cheatham, Letitia; Bentley, Patricia; Gorko, Mary Ann; Fikes, James; Saye, JoAnne

    2013-01-01

    Drug-induced glucose dysregulation and insulin resistance have been associated with weight gain and potential induction and/or exacerbation of diabetes mellitus in the clinic suggesting they may be safety biomarkers when developing antipsychotics. Glucose and insulin have also been suggested as potential efficacy biomarkers for some oncology compounds. The objective of this study was to qualify a medium throughput rat in vivo acute Intravenous Glucose Tolerance Test (IVGTT) for predicting compounds that will induce altered blood glucose and/or insulin levels. Acute and sub-chronic studies were performed to qualify an acute IVGTT model. Double cannulated male rats (Han-Wistar and Sprague-Dawley) were administered vehicle, olanzapine, aripiprazole or other compounds at t=-44min for acute studies and at time=-44min on the last day of dosing for sub-chronic studies, treated with dextrose (time=0min; i.v.) and blood collected using an automated Culex® system for glucose and insulin analysis (time=-45, -1, 2, 10, 15, 30, 45, 60, 75, 90, 120, 150 and 180min). Olanzapine significantly increased glucose and insulin area under the curve (AUC) values while aripiprazole AUC values were similar to control, in both acute and sub-chronic studies. All atypical antipsychotics evaluated were consistent with literature references of clinical weight gain. As efficacy biomarkers, insulin AUC but not glucose AUC values were increased with a compound known to have insulin growth factor-1 (IGF-1) activity, compared to control treatment. These studies qualified the medium throughput acute IVGTT model to more quickly screen compounds for 1) safety - the potential to elicit glucose dysregulation and/or insulin resistance and 2) efficacy - as a surrogate for compounds affecting the glucose and/or insulin regulatory pathways. These data demonstrate that the same in vivo rat model and assays can be used to predict both clinical safety and efficacy of compounds. © 2013.

  20. Fluxes of biogenic volatile organic compounds measured and modelled above a Norway spruce forest

    Science.gov (United States)

    Juráň, Stanislav; Fares, Silvano; Pallozzi, Emanuele; Guidolotti, Gabriele; Savi, Flavia; Alivernini, Alessandro; Calfapietra, Carlo; Večeřová, Kristýna; Křůmal, Kamil; Večeřa, Zbyněk; Cudlín, Pavel; Urban, Otmar

    2016-04-01

    Fluxes of biogenic volatile organic compounds (BVOCs) were investigated at Norway spruce forest at Bílý Kříž in Beskydy Mountains of the Czech Republic during the summer 2014. A proton-transfer-reaction-time-of-flight mass spectrometer (PTR-TOF-MS, Ionicon Analytik, Austria) has been coupled with eddy-covariance system. Additionally, Inverse Lagrangian Transport Model has been used to derive fluxes from concentration gradient of various monoterpenes previously absorbed into n-heptane by wet effluent diffusion denuder with consequent quantification by gas chromatography with mass spectrometry detection. Modelled data cover each one day of three years with different climatic conditions and previous precipitation patterns. Model MEGAN was run to cover all dataset with monoterpene fluxes and measured basal emission factor. Highest fluxes measured by eddy-covariance were recorded during the noon hours, represented particularly by monoterpenes and isoprene. Inverse Lagrangian Transport Model suggests most abundant monoterpene fluxes being α- and β-pinene. Principal component analysis revealed dependencies of individual monoterpene fluxes on air temperature and particularly global radiation; however, these dependencies were monoterpene specific. Relationships of monoterpene fluxes with CO2 flux and relative air humidity were found to be negative. MEGAN model correlated to eddy-covariance PTR-TOF-MS measurement evince particular differences, which will be shown and discussed. Bi-directional fluxes of oxygenated short-chain volatiles (methanol, formaldehyde, acetone, acetaldehyde, formic acid, acetic acid, methyl vinyl ketone, methacrolein, and methyl ethyl ketone) were recorded by PTR-TOF-MS. Volatiles of anthropogenic origin as benzene and toluene were likely transported from the most benzene polluted region in Europe - Ostrava city and adjacent part of Poland around Katowice, where metallurgical and coal mining industries are located. Those were accumulated during

  1. Modelling approach to limit aflatoxin B1 contamination in dairy cattle compound feed

    NARCIS (Netherlands)

    Bouzembrak, Y.; Fels-Klerx, van der H.J.

    2016-01-01

    Feeding dairy cattle with safe compound feed helps farmers to ensure food safety. However, several ingredients often used in compound feed production can be contaminated with aflatoxin B1 (AFB1), which may result into milk contaminated with aflatoxin M1. Given the number of ingredients and their

  2. Reading Polymorphemic Dutch Compounds: Toward a Multiple Route Model of Lexical Processing

    Science.gov (United States)

    Kuperman, Victor; Schreuder, Robert; Bertram, Raymond; Baayen, R. Harald

    2009-01-01

    This article reports an eye-tracking experiment with 2,500 polymorphemic Dutch compounds presented in isolation for visual lexical decision while readers' eye movements were registered. The authors found evidence that both full forms of compounds ("dishwasher") and their constituent morphemes (e.g., "dish," "washer," "er") and morphological…

  3. Multipurpose Compound

    Science.gov (United States)

    1983-01-01

    Specially formulated derivatives of an unusual basic compound known as Alcide may be the answer to effective treatment and prevention of the disease bovine mastitis, a bacterial inflammation of a cow's mammary gland that results in loss of milk production and in extreme cases, death. Manufactured by Alcide Corporation the Alcide compound has killed all tested bacteria, virus and fungi, shortly after contact, with minimal toxic effects on humans or animals. Alcide Corporation credits the existence of the mastitis treatment/prevention products to assistance provided the company by NERAC, Inc.

  4. Substitution of carcinogenic solvent dichloromethane for the extraction of volatile compounds in a fat-free model food system.

    Science.gov (United States)

    Cayot, Nathalie; Lafarge, Céline; Bou-Maroun, Elias; Cayot, Philippe

    2016-07-22

    Dichloromethane is known as a very efficient solvent, but, as other halogenated solvents, is recognized as a hazardous product (CMR substance). The objective of the present work is to propose substitution solvent for the extraction of volatile compounds. The most important physico-chemical parameters in the choice of an appropriate extraction solvent of volatile compounds are reviewed. Various solvents are selected on this basis and on their hazard characteristics. The selected solvents, safer than dichloromethane, are compared using the extraction efficiency of volatile compounds from a model food product able to interact with volatile compounds. Volatile compounds with different hydrophobicity are used. High extraction yields were positively correlated with high boiling points and high Log Kow values of volatile compounds. Mixtures of solvents such as azeotrope propan-2-one/cyclopentane, azeotrope ethyl acetate/ethanol, and mixture ethyl acetate/ethanol (3:1, v/v) gave higher extraction yields than those obtained with dichloromethane. Copyright © 2016 Elsevier B.V. All rights reserved.

  5. Thermal Modeling of a Hybrid Thermoelectric Solar Collector with a Compound Parabolic Concentrator

    Science.gov (United States)

    Lertsatitthanakorn, C.; Jamradloedluk, J.; Rungsiyopas, M.

    2013-07-01

    In this study radiant light from the sun is used by a hybrid thermoelectric (TE) solar collector and a compound parabolic concentrator (CPC) to generate electricity and thermal energy. The hybrid TE solar collector system described in this report is composed of transparent glass, an air gap, an absorber plate, TE modules, a heat sink to cool the water, and a storage tank. Incident solar radiation falls on the CPC, which directs and reflects the radiation to heat up the absorber plate, creating a temperature difference across the TE modules. The water, which absorbs heat from the hot TE modules, flows through the heat sink to release its heat. The results show that the electrical power output and the conversion efficiency depend on the temperature difference between the hot and cold sides of the TE modules. A maximum power output of 1.03 W and a conversion efficiency of 0.6% were obtained when the temperature difference was 12°C. The thermal efficiency increased as the water flow rate increased. The maximum thermal efficiency achieved was 43.3%, corresponding to a water flow rate of 0.24 kg/s. These experimental results verify that using a TE solar collector with a CPC to produce both electrical power and thermal energy seems to be feasible. The thermal model and calculation method can be applied for performance prediction.

  6. Catalytic Hydrodeoxygenation of Bio-oil Model Compounds over Pt/HY Catalyst

    Science.gov (United States)

    Lee, Heejin; Kim, Hannah; Yu, Mi Jin; Ko, Chang Hyun; Jeon, Jong-Ki; Jae, Jungho; Park, Sung Hoon; Jung, Sang-Chul; Park, Young-Kwon

    2016-06-01

    The hydrodeoxygenation of a model compound of lignin-derived bio-oil, guaiacol, which can be obtained from the pyrolysis of biomass to bio-oil, has attracted considerable research attention because of its huge potential as a substitute for conventional fuels. In this study, platinum-loaded HY zeolites (Pt/HY) with different Si/Al molar ratios were used as catalysts for the hydrodeoxygenation of guaiacol, anisole, veratrole, and phenol to a range of hydrocarbons, such as cyclohexane. The cyclohexane (major product) yield increased with increasing number of acid sites. To produce bio-oil with the maximum level of cyclohexane and alkylated cyclohexanes, which would be suitable as a substitute for conventional transportation fuels, the Si/Al molar ratio should be optimized to balance the Pt particle-induced hydrogenation with acid site-induced methyl group transfer. The fuel properties of real bio-oil derived from the fast pyrolysis of cork oak was improved using the Pt/HY catalyst.

  7. Sorption of agrochemical model compounds by sorbent materials containing beta-cyclodextrin.

    Science.gov (United States)

    Wilson, Lee D; Mohamed, Mohamed H; Guo, Rui; Pratt, Dawn Y; Kwon, Jae Hyuck; Mahmud, Sarker T

    2010-04-01

    Polymeric sorbent materials that incorporate beta-cyclodextrin (CD) have been prepared and their sorption behavior toward two model agrochemical contaminant compounds, p-nitrophenol (PNP) and methyl chloride examined. The sorption of PNP was studied in aqueous solution using ultraviolet-visible (UV-Vis) spectroscopy, whereas the sorption of methyl chloride from the gas phase was studied using a Langmuir adsorption method. The sorption results for PNP in solution were compared between granular activated carbon (GAC), modified GAC, CD copolymers, and CD-based mesoporous silica hybrid materials. Nitrogen porosimetry at 77 K was used to estimate the surface area and pore structure properties of the sorbent materials. The sorbents displayed variable surface areas as follows: copolymers (36.2-157 m(2)/g), CD-silica materials (307-906 m(2)/g), surface modified GAC (657 m(2)/g), and granular activated carbon (approximately 10(3) m(2)/g). The sorption capacities for PNP and methyl chloride with the different sorbents are listed in descending order as follows: GAC > copolymers > surface modified GAC > CD-silica hybrid materials. In general, the differences in the sorption properties of the sorbents were related to the following: (i) surface area of the sorbent, (ii) CD content and accessibility, (iii) and the chemical nature of the sorbent material.

  8. A new synthetic granular calcium phosphate compound induces new bone in a sinus lift rabbit model.

    Science.gov (United States)

    Trbakovic, Amela; Hedenqvist, Patricia; Mellgren, Torbjörn; Ley, Cecilia; Hilborn, Jöns; Ossipov, Dmitri; Ekman, Stina; Johansson, Carina B; Jensen-Waern, Marianne; Thor, Andreas

    2018-03-01

    The aim of this study was to investigate if a synthetic granular calcium phosphate compound (CPC) and a composite bisphosphonate-linked hyaluronic acid-calcium phosphate hydrogel (HABP·CaP) induced similar or more amount of bone as bovine mineral in a modified sinus lift rabbit model. Eighteen adult male New Zeeland White rabbits, received randomly one of the two test materials on a random side of the face, and bovine mineral as control on the contralateral side. In a sinus lift, the sinus mucosa was elevated and a titanium mini-implant was placed in the alveolar bone. Augmentation material (CPC, HABP·CaP or bovine bone) was applied in the space around the implant. The rabbits were euthanized three months after surgery and qualitative and histomorphometric evaluation were conducted. Histomorphometric evaluation included three different regions of interest (ROIs) and the bone to implant contact on each installed implant. Qualitative assessment (p = <.05), histomorphometric evaluations (p = < .01), and implant incorporation (p = <.05) showed that CPC and bovine mineral induced similar amount of bone and more than the HABP·CaP hydrogel. CPC induced similar amount of bone as bovine mineral and both materials induced more bone than HABP·CaP hydrogel. The CPC is suggested as a synthetic alternative for augmentations in the maxillofacial area. Copyright © 2017 Elsevier Ltd. All rights reserved.

  9. Biomimetic Catalysts for Oxidation of Veratryl Alcohol, a Lignin Model Compound

    Directory of Open Access Journals (Sweden)

    Marcelino Maneiro

    2013-03-01

    Full Text Available Kraft pulp has to be bleached to eliminate the chromophoric structures, which cause a darkening of the pulp. In Nature, an equivalent role is assumed by ligninolytic enzymes such as lignin peroxidases, manganese peroxidases and laccases. The development of low molecular weight manganese peroxidase mimics may achieve environmentally-safe bleaching catalysts for the industry. Herein we report the synthesis and characterization of six manganese(III complexes 1–6, incorporating dianionic hexadentate Schiff base ligands (H2L1-H2L4 and different anions. Complex 4, Mn2L22(H2O2(DCA2 was crystallographically characterized. Complexes 1–4 behave as more efficient mimics of peroxidase in contrast to 5–6. We have studied the use of these complexes as catalysts for the degradation of the lignin model compound veratryl alcohol. The biomimetic catalysts were used in conjunction with chlorine-free inexpensive co-oxidants as dioxygen or hydrogen peroxide. Yields up to 30% of veratryl alcohol conversion to veratraldehyde have been achieved at room temperature in presence of air flow using 0.5% of catalyst.

  10. Explicit modeling of volatile organic compounds partitioning in the atmospheric aqueous phase

    Directory of Open Access Journals (Sweden)

    C. Mouchel-Vallon

    2013-01-01

    Full Text Available The gas phase oxidation of organic species is a multigenerational process involving a large number of secondary compounds. Most secondary organic species are water-soluble multifunctional oxygenated molecules. The fully explicit chemical mechanism GECKO-A (Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere is used to describe the oxidation of organics in the gas phase and their mass transfer to the aqueous phase. The oxidation of three hydrocarbons of atmospheric interest (isoprene, octane and α-pinene is investigated for various NOx conditions. The simulated oxidative trajectories are examined in a new two dimensional space defined by the mean oxidation state and the solubility. The amount of dissolved organic matter was found to be very low (yield less than 2% on carbon atom basis under a water content typical of deliquescent aerosols. For cloud water content, 50% (isoprene oxidation to 70% (octane oxidation of the carbon atoms are found in the aqueous phase after the removal of the parent hydrocarbons for low NOx conditions. For high NOx conditions, this ratio is only 5% in the isoprene oxidation case, but remains large for α-pinene and octane oxidation cases (40% and 60%, respectively. Although the model does not yet include chemical reactions in the aqueous phase, much of this dissolved organic matter should be processed in cloud drops and modify both oxidation rates and the speciation of organic species.

  11. Naringin, a natural dietary compound, prevents intestinal tumorigenesis in Apc (Min/+) mouse model.

    Science.gov (United States)

    Zhang, Yu-Sheng; Li, Ye; Wang, Yan; Sun, Shi-Yue; Jiang, Tao; Li, Cong; Cui, Shu-Xiang; Qu, Xian-Jun

    2016-05-01

    Naringin is a natural dietary flavonoid compound. We aimed to evaluate the effects of naringin on intestinal tumorigenesis in the adenomatous polyposis coli multiple intestinal neoplasia (Apc (Min/+)) mouse model. Apc (Min/+) mice were given either naringin (150 mg/kg) or vehicle by p.o. gavage daily for 12 consecutive weeks. Mice were killed with ether, and blood samples were collected to assess the concentrations of IL-6 and PGE2. Total intestines were removed, and the number of polyps was examined. Tissue samples of intestinal polyps were subjected to the assays of histopathology, immunohistochemical analysis and Western blotting analysis. Apc (Min/+) mice fed with naringin developed less and smaller polyps in total intestines. Naringin prevented intestinal tumorigenesis without adverse effects. Histopathologic analysis revealed the reduction of dysplastic cells and dysplasia in the adenomatous polyps. The treatments' effects might arise from its anti-proliferation, induction of apoptosis and modulation of GSK-3β and APC/β-catenin signaling pathways. Naringin also exerted its effects on tumorigenesis through anti-chronic inflammation. Naringin prevented intestinal tumorigenesis likely through a collection of activities including anti-proliferation, induction of apoptosis, modulation of GSK-3β and APC/β-catenin pathways and anti-inflammation. Naringin is a potential chemopreventive agent for reducing the risk of colonic cancers.

  12. 9: ADAPTATION OF PREGNANCY RISK ASSESSMENT MONITORING SYSTEM (PRAMS) AND PROVIDE A MODEL ON IT

    Science.gov (United States)

    Kharaghani, Roghieh; Shariati, Mohammad; Keramat, Afsaneh; Yunesian, Masud; Moghisi, Alireza

    2017-01-01

    Background and aims A surveillance system helps to detect epidemics and the pattern of the problems incidence in the community and it is essential part of evidence based decision making process. This study aimed to adapt of PRAMS and provide a model on it. Methods This study was performed in 7 steps as follows: Surveillance systems in pregnancy were reviewed and appropriate system was selected for Iran by nominal group technique. Two comparative studies were conducted to determine the similarities and differences between Iran and the selected community. PRAMS method and system were adapted based on the results of the comparative studies and experts opinions. The study tool was adapted. A field trial was conducted to assess adapted PRAMS feasibility based on TELOS (technical, economic, legal, operational, and schedule) model in the city of Shahriar, located in the west of Tehran, and to compare data collection methods. Then, based on the results and consultation with related executive managers, the final model of PRAMS was suggested for Iranian health system. Results Review of the surveillance systems in pregnancy, identified six models. The results of the nominal group technique showed that, the appropriate model for Iran is PRAMS. Based on the comparative studies and expert opinions, the appropriate system and method for program was as follows: the sampling frame was composed of data in thyroid screening forms and hospital records, the sampling method was systematic, data collection methods were home and phone based surveys, and participants were women within 2 to 6 months postpartum who had a live or still birth. The study tool was adapted. Thirty-seven health volunteers collected the data in this study (technical feasibility). Any home based completed questionnaire cost 2.45 and a phone cost 1.89 USD. Many indices were achieved from the study, which were worth much more than the expenses (economic feasibility). The project was consistent with legal requirements

  13. Alkoxyl- and carbon-centered radicals as primary agents for degrading non-phenolic lignin-substructure model compounds.

    Science.gov (United States)

    Ohashi, Yasunori; Uno, Yukiko; Amirta, Rudianto; Watanabe, Takahito; Honda, Yoichi; Watanabe, Takashi

    2011-04-07

    Lignin degradation by white-rot fungi proceeds via free radical reaction catalyzed by oxidative enzymes and metabolites. Basidiomycetes called selective white-rot fungi degrade both phenolic and non-phenolic lignin substructures without penetration of extracellular enzymes into the cell wall. Extracellular lipid peroxidation has been proposed as a possible ligninolytic mechanism, and radical species degrading the recalcitrant non-phenolic lignin substructures have been discussed. Reactions between the non-phenolic lignin model compounds and radicals produced from azo compounds in air have previously been analysed, and peroxyl radical (PR) is postulated to be responsible for lignin degradation (Kapich et al., FEBS Lett., 1999, 461, 115-119). However, because the thermolysis of azo compounds in air generates both a carbon-centred radical (CR) and a peroxyl radical (PR), we re-examined the reactivity of the three radicals alkoxyl radical (AR), CR and PR towards non-phenolic monomeric and dimeric lignin model compounds. The dimeric lignin model compound is degraded by CR produced by reaction of 2,2'-azobis(2-amidinopropane) dihydrochloride (AAPH), which under N(2) atmosphere cleaves the α-β bond in 1-(4-ethoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol to yield 4-ethoxy-3-methoxybenzaldehyde. However, it is not degraded by the PR produced by reaction of Ce(4+)/tert-BuOOH. In addition, it is degraded by AR produced by reaction of Ti(3+)/tert-BuOOH. PR and AR are generated in the presence and absence of veratryl alcohol, respectively. Rapid-flow ESR analysis of the radical species demonstrates that AR but not PR reacts with the lignin model compound. Thus, AR and CR are primary agents for the degradation of non-phenolic lignin substructures.

  14. Generalized correlation of latent heats of vaporization of coal liquid model compounds between their freezing points and critical points

    Energy Technology Data Exchange (ETDEWEB)

    Sivaraman, A.; Kobuyashi, R.; Mayee, J.W.

    1984-02-01

    Based on Pitzer's three-parameter corresponding states principle, the authors have developed a correlation of the latent heat of vaporization of aromatic coal liquid model compounds for a temperature range from the freezing point to the critical point. An expansion of the form L = L/sub 0/ + ..omega..L /sub 1/ is used for the dimensionless latent heat of vaporization. This model utilizes a nonanalytic functional form based on results derived from renormalization group theory of fluids in the vicinity of the critical point. A simple expression for the latent heat of vaporization L = D/sub 1/epsilon /SUP 0.3333/ + D/sub 2/epsilon /SUP 0.8333/ + D/sub 4/epsilon /SUP 1.2083/ + E/sub 1/epsilon + E/sub 2/epsilon/sup 2/ + E/sub 3/epsilon/sup 3/ is cast in a corresponding states principle correlation for coal liquid compounds. Benzene, the basic constituent of the functional groups of the multi-ring coal liquid compounds, is used as the reference compound in the present correlation. This model works very well at both low and high reduced temperatures approaching the critical point (0.02 < epsilon = (T /SUB c/ - T)/(T /SUB c/- 0.69)). About 16 compounds, including single, two, and three-ring compounds, have been tested and the percent root-mean-square deviations in latent heat of vaporization reported and estimated through the model are 0.42 to 5.27%. Tables of the coefficients of L/sub 0/ and L/sub 1/ are presented. The contributing terms of the latent heat of vaporization function are also presented in a table for small increments of epsilon.

  15. Integrated model for providing tactical emergency medicine support (TEMS): analysis of 120 tactical situations.

    Science.gov (United States)

    Vainionpää, T; Peräjoki, K; Hiltunen, T; Porthan, K; Taskinen, A; Boyd, J; Kuisma, M

    2012-02-01

    Various models for organising tactical emergency medicine support (TEMS) in law enforcement operations exist. In Helsinki, TEMS is organised as an integral part of emergency medical service (EMS) and applied in hostage, siege, bomb threat and crowd control situations and in other tactical situations after police request. Our aim was to analyse TEMS operations, patient profile, and the level of on-site care provided. We conducted a retrospective cohort study of TEMS operations in Helsinki from 2004 to 2009. Data were retrieved from EMS, hospital and dispatching centre files and from TEMS reports. One hundred twenty TEMS operations were analysed. Median time from dispatching to arrival on scene was 10 min [Interquartile Range (IQR) 7-14]. Median duration of operations was 41 min (IQR 19-63). Standby was the only activity in 72 operations, four patients were dead on arrival, 16 requests were called off en route and patient examination or care was needed in 28 operations. Twenty-eight patients (records retrieved) were alive on arrival and were classified as trauma (n = 12) or medical (n = 16). Of traumas, two sustained a gunshot wound, one sustained a penetrating abdominal wound, three sustained medium severity injuries and nine sustained minor injuries. There was neither on-scene nor in-hospital mortality among patients who were alive on arrival. The level of on-site care performed was basic life support in all cases. The results showed that TEMS integrated to daily EMS services including safe zone working only was a feasible, rapid and efficient way to provide medical support to law enforcement operations. © 2011 The Authors Acta Anaesthesiologica Scandinavica © 2011 The Acta Anaesthesiologica Scandinavica Foundation.

  16. Estimated Nutritive Value of Low-Price Model Lunch Sets Provided to Garment Workers in Cambodia

    Directory of Open Access Journals (Sweden)

    Jan Makurat

    2017-07-01

    Full Text Available Background: The establishment of staff canteens is expected to improve the nutritional situation of Cambodian garment workers. The objective of this study is to assess the nutritive value of low-price model lunch sets provided at a garment factory in Phnom Penh, Cambodia. Methods: Exemplary lunch sets were served to female workers through a temporary canteen at a garment factory in Phnom Penh. Dish samples were collected repeatedly to examine mean serving sizes of individual ingredients. Food composition tables and NutriSurvey software were used to assess mean amounts and contributions to recommended dietary allowances (RDAs or adequate intake of energy, macronutrients, dietary fiber, vitamin C (VitC, iron, vitamin A (VitA, folate and vitamin B12 (VitB12. Results: On average, lunch sets provided roughly one third of RDA or adequate intake of energy, carbohydrates, fat and dietary fiber. Contribution to RDA of protein was high (46% RDA. The sets contained a high mean share of VitC (159% RDA, VitA (66% RDA, and folate (44% RDA, but were low in VitB12 (29% RDA and iron (20% RDA. Conclusions: Overall, lunches satisfied recommendations of caloric content and macronutrient composition. Sets on average contained a beneficial amount of VitC, VitA and folate. Adjustments are needed for a higher iron content. Alternative iron-rich foods are expected to be better suited, compared to increasing portions of costly meat/fish components. Lunch provision at Cambodian garment factories holds the potential to improve food security of workers, approximately at costs of <1 USD/person/day at large scale. Data on quantitative total dietary intake as well as physical activity among workers are needed to further optimize the concept of staff canteens.

  17. Discovery of potent, novel, non-toxic anti-malarial compounds via quantum modelling, virtual screening and in vitro experimental validation

    Directory of Open Access Journals (Sweden)

    Kaludov Nikola

    2011-09-01

    Full Text Available Abstract Background Developing resistance towards existing anti-malarial therapies emphasize the urgent need for new therapeutic options. Additionally, many malaria drugs in use today have high toxicity and low therapeutic indices. Gradient Biomodeling, LLC has developed a quantum-model search technology that uses quantum similarity and does not depend explicitly on chemical structure, as molecules are rigorously described in fundamental quantum attributes related to individual pharmacological properties. Therapeutic activity, as well as toxicity and other essential properties can be analysed and optimized simultaneously, independently of one another. Such methodology is suitable for a search of novel, non-toxic, active anti-malarial compounds. Methods A set of innovative algorithms is used for the fast calculation and interpretation of electron-density attributes of molecular structures at the quantum level for rapid discovery of prospective pharmaceuticals. Potency and efficacy, as well as additional physicochemical, metabolic, pharmacokinetic, safety, permeability and other properties were characterized by the procedure. Once quantum models are developed and experimentally validated, the methodology provides a straightforward implementation for lead discovery, compound optimizzation and de novo molecular design. Results Starting with a diverse training set of 26 well-known anti-malarial agents combined with 1730 moderately active and inactive molecules, novel compounds that have strong anti-malarial activity, low cytotoxicity and structural dissimilarity from the training set were discovered and experimentally validated. Twelve compounds were identified in silico and tested in vitro; eight of them showed anti-malarial activity (IC50 ≤ 10 μM, with six being very effective (IC50 ≤ 1 μM, and four exhibiting low nanomolar potency. The most active compounds were also tested for mammalian cytotoxicity and found to be non-toxic, with a

  18. Genome Sequence of Pseudomonas sp. Strain Chol1, a Model Organism for the Degradation of Bile Salts and Other Steroid Compounds

    KAUST Repository

    Holert, Johannes; Alam, Intikhab; Larsen, Michael; Antunes, Andre; Bajic, Vladimir B.; Stingl, Ulrich; Philipp, Bodo

    2013-01-01

    Bacterial degradation of steroid compounds is of high ecological and biotechnological relevance. Pseudomonas sp. strain Chol1 is a model organism for studying the degradation of the steroid compound cholate. Its draft genome sequence is presented and reveals one gene cluster responsible for the metabolism of steroid compounds.

  19. Genome Sequence of Pseudomonas sp. Strain Chol1, a Model Organism for the Degradation of Bile Salts and Other Steroid Compounds

    KAUST Repository

    Holert, Johannes

    2013-01-15

    Bacterial degradation of steroid compounds is of high ecological and biotechnological relevance. Pseudomonas sp. strain Chol1 is a model organism for studying the degradation of the steroid compound cholate. Its draft genome sequence is presented and reveals one gene cluster responsible for the metabolism of steroid compounds.

  20. Compound analysis of gallstones using dual energy computed tomography-Results in a phantom model

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Ralf W., E-mail: ralfwbauer@aol.co [Department of Diagnostic and Interventional Radiology, Clinic of the Goethe University Frankfurt, Theodor-Stern-Kai 7, 60596 Frankfurt (Germany); Schulz, Julian R., E-mail: julian.schulz@t-online.d [Department of Diagnostic and Interventional Radiology, Clinic of the Goethe University Frankfurt, Theodor-Stern-Kai 7, 60596 Frankfurt (Germany); Zedler, Barbara, E-mail: zedler@em.uni-frankfurt.d [Department of Forensic Medicine, Clinic of the Goethe University Frankfurt, Kennedyallee 104, 60596 Frankfurt (Germany); Graf, Thomas G., E-mail: thomas.gt.graf@siemens.co [Siemens AG Healthcare Sector, Computed Tomography, Physics and Applications, Siemensstrasse 1, 91313 Forchheim (Germany); Vogl, Thomas J., E-mail: t.vogl@em.uni-frankfurt.d [Department of Diagnostic and Interventional Radiology, Clinic of the Goethe University Frankfurt, Theodor-Stern-Kai 7, 60596 Frankfurt (Germany)

    2010-07-15

    Purpose: The potential of dual energy computed tomography (DECT) for the analysis of gallstone compounds was investigated. The main goal was to find parameters, that can reliably define high percentage (>70%) cholesterol stones without calcium components. Materials and methods: 35 gallstones were analyzed with DECT using a phantom model. Stone samples were put into specimen containers filled with formalin. Containers were put into a water-filled cylindrical acrylic glass phantom. DECT scans were performed using a tube voltage/current of 140 kV/83 mAs (tube A) and 80 kV/340 mAs (tube B). ROI-measurements to determine CT attenuation of each sector of the stones that had different appearance on the CT images were performed. Finally, semi-quantitative infrared spectroscopy (FTIR) of these sectors was performed for chemical analysis. Results: ROI-measurements were performed in 45 different sectors in 35 gallstones. Sectors containing >70% of cholesterol and no calcium component (n = 20) on FTIR could be identified with 95% sensitivity and 100% specificity on DECT. These sectors showed typical attenuation of -8 {+-} 4 HU at 80 kV and +22 {+-} 3 HU at 140 kV. Even the presence of a small calcium component (<10%) hindered the reliable identification of cholesterol components as such. Conclusion: Dual energy CT allows for reliable identification of gallstones containing a high percentage of cholesterol and no calcium component in this pre-clinical phantom model. Results from in vivo or anthropomorphic phantom trials will have to confirm these results. This may enable the identification of patients eligible for non-surgical treatment options in the future.

  1. Compound analysis of gallstones using dual energy computed tomography-Results in a phantom model

    International Nuclear Information System (INIS)

    Bauer, Ralf W.; Schulz, Julian R.; Zedler, Barbara; Graf, Thomas G.; Vogl, Thomas J.

    2010-01-01

    Purpose: The potential of dual energy computed tomography (DECT) for the analysis of gallstone compounds was investigated. The main goal was to find parameters, that can reliably define high percentage (>70%) cholesterol stones without calcium components. Materials and methods: 35 gallstones were analyzed with DECT using a phantom model. Stone samples were put into specimen containers filled with formalin. Containers were put into a water-filled cylindrical acrylic glass phantom. DECT scans were performed using a tube voltage/current of 140 kV/83 mAs (tube A) and 80 kV/340 mAs (tube B). ROI-measurements to determine CT attenuation of each sector of the stones that had different appearance on the CT images were performed. Finally, semi-quantitative infrared spectroscopy (FTIR) of these sectors was performed for chemical analysis. Results: ROI-measurements were performed in 45 different sectors in 35 gallstones. Sectors containing >70% of cholesterol and no calcium component (n = 20) on FTIR could be identified with 95% sensitivity and 100% specificity on DECT. These sectors showed typical attenuation of -8 ± 4 HU at 80 kV and +22 ± 3 HU at 140 kV. Even the presence of a small calcium component (<10%) hindered the reliable identification of cholesterol components as such. Conclusion: Dual energy CT allows for reliable identification of gallstones containing a high percentage of cholesterol and no calcium component in this pre-clinical phantom model. Results from in vivo or anthropomorphic phantom trials will have to confirm these results. This may enable the identification of patients eligible for non-surgical treatment options in the future.

  2. An integrated Biophysical CGE model to provide Sustainable Development Goal insights

    Science.gov (United States)

    Sanchez, Marko; Cicowiez, Martin; Howells, Mark; Zepeda, Eduardo

    2016-04-01

    Future projected changes in the energy system will inevitably result in changes to the level of appropriation of environmental resources, particularly land and water, and this will have wider implications for environmental sustainability, and may affect other sectors of the economy. An integrated climate, land, energy and water (CLEW) system will provide useful insights, particularly with regard to the environmental sustainability. However, it will require adequate integration with other tools to detect economic impacts and broaden the scope for policy analysis. A computable general equilibrium (CGE) model is a well suited tool to channel impacts, as detected in a CLEW analysis, onto all sectors of the economy, and evaluate trade-offs and synergies, including those of possible policy responses. This paper will show an application of such integration in a single-country CGE model with the following key characteristics. Climate is partly exogenous (as proxied by temperature and rainfall) and partly endogenous (as proxied by emissions generated by different sectors) and has an impact on endogenous variables such as land productivity and labor productivity. Land is a factor of production used in agricultural and forestry activities which can be of various types if land use alternatives (e.g., deforestation) are to be considered. Energy is an input to the production process of all economic sectors and a consumption good for households. Because it is possible to allow for substitution among different energy sources (e.g. renewable vs non-renewable) in the generation of electricity, the production process of energy products can consider the use of natural resources such as oil and water. Water, data permitting, can be considered as an input into the production process of agricultural sectors, which is particularly relevant in case of irrigation. It can also be considered as a determinant of total factor productivity in hydro-power generation. The integration of a CLEW

  3. An algorithm to provide UK global radiation for use with models

    International Nuclear Information System (INIS)

    Hamer, P.J.C.

    1999-01-01

    Decision support systems which include crop growth models require long-term average values of global radiation to simulate future expected growth. Global radiation is rarely available as there are relatively few meteorological stations with long-term records and so interpolation between sites is difficult. Global radiation data across a good geographical spread throughout the UK were obtained and sub-divided into ‘coastal’ and ‘inland’ sites. Monthly means of global radiation (S) were extracted and analysed in relation to irradiance in the absence of atmosphere (S o ) calculated from site latitude and the time of year. The ratio S/S o was fitted to the month of the year (t) and site latitude using a nonlinear fit function in which 90% of the variance was accounted for. An algorithm is presented which provides long-term daily values of global radiation from information on latitude, time of year and whether the site is inland or close to the coast. (author)

  4. Nonparametric estimation of the heterogeneity of a random medium using compound Poisson process modeling of wave multiple scattering.

    Science.gov (United States)

    Le Bihan, Nicolas; Margerin, Ludovic

    2009-07-01

    In this paper, we present a nonparametric method to estimate the heterogeneity of a random medium from the angular distribution of intensity of waves transmitted through a slab of random material. Our approach is based on the modeling of forward multiple scattering using compound Poisson processes on compact Lie groups. The estimation technique is validated through numerical simulations based on radiative transfer theory.

  5. Catalytic hydroprocessing of lignin β-O-4 ether bond model compound phenethyl phenyl ether over ruthenium catalysts

    NARCIS (Netherlands)

    Gomez-Monedero, B.; Faria, J.; Bimbela, F.; Ruiz, M.P.

    2017-01-01

    The catalytic hydroprocessing of phenethyl phenyl ether (PPE), a model compound of one of the most significant ether linkages within lignin structure, β-O-4, has been studied. Reactions were carried out using two ruthenium-based catalysts, supported on different materials: 3.8 wt.% Ru/C and 3.9 wt.%

  6. A model compound (methyl oleate, oleic acid, triolein) study of triglycerides hydrodeoxygenation over alumina-supported NiMo sulfide

    NARCIS (Netherlands)

    Coumans, A.E.; Hensen, E.J.M.

    We studied hydrodeoxygenation of model compounds for vegetable oil into diesel-range hydrocarbons on a sulfided NiMo/γ-Al2O3 catalyst under trickle-flow conditions. Methyl oleate (methyl ester of oleic acid, a C18 fatty acid with one unsaturated bond in the chain) represented the C18 alkyl esters in

  7. Advanced Model Compounds for Understanding Acid-Catalyzed Lignin Depolymerization : Identification of Renewable Aromatics and a Lignin-Derived Solvent

    NARCIS (Netherlands)

    Lahive, Ciaran W; Deuss, Peter J; Lancefield, Christopher S; Sun, Zhuohua; Cordes, David B; Young, Claire; Tran, Fanny; Slawin, Alexandra M Z; de Vries, Johannes G; Kamer, Paul C J; Westwood, Nicholas J; Barta, Katalin

    2016-01-01

    The development of fundamentally new approaches for lignin depolymerization is challenged by the complexity of this aromatic biopolymer. While overly simplified model compounds often lack relevance to the chemistry of lignin, the direct use of lignin streams poses significant analytical challenges

  8. In situ spectroscopic investigation of the cobalt-catalyzed oxidation of lignin model compounds in ionic liquids

    NARCIS (Netherlands)

    Zakzeski, J.|info:eu-repo/dai/nl/326160256; Bruijnincx, P.C.A.|info:eu-repo/dai/nl/33799529X; Weckhuysen, B.M.|info:eu-repo/dai/nl/285484397

    2011-01-01

    The cobalt-catalyzed oxidation of lignin and lignin model compounds using molecular oxygen in ionic liquids proceeds readily under mild conditions, but mechanistic insight and evidence for the species involved in the catalytic cycle is lacking. In this study, a spectroscopic investigation of the

  9. Spectro colorimetric and GC-MS Models, Used to Determine the Changes in the Natural Compounds of the Sea Buck thorn Leaves Sterilized with Ionizing Radiations

    International Nuclear Information System (INIS)

    Minea, R.; Popescu, M.I.; Sima, E.; Dumitrascu, M.; Culea, M.; Manea, St.; Mazilu, E.

    2009-01-01

    Spectro colorimetric and GC-MS methods were developed for the quantitative and quality analyze of the fatty acid methyl esters (FAME) and of some natural compounds extracted from the Sea Buckthorn (Hippophae rhamnoides) leaves sterilized by treating them with accelerated electron beams, generated by a linear accelerator. The spectro colorimetric models describe and easy controls the color as it relies on the psycho physics of the color perception and on the simple colorimetric models. Hunter Lab, CIELAB, CIELCH simple colorimetric models are used in developing complex colorimetric models and for the calculation of simple colorimetric models expressed as the total color difference between a sample and a witness, ΔΕ * , ΔΕ C MC, ΔΕ * D IN99, ΔΕ * C IE2000. They provide qualitative data on the deterioration of the active compounds by irradiation. If they are validated by GC-MS methods, they can also provide quantitative data on the radioinduced changes caused to the Sea Buckthorn leaves. The developed GC-MS methods allow the validation of the spectro colorimetric methods for the quantitative and qualitative evaluation of the radioinduced changes in the Sea Buckthorn leaves, reducing both the analyze times and the analyze cost, respectively the random errors of the procedures for extraction and derivation applied to samples preparation

  10. Emissions databases for polycyclic aromatic compounds in the Canadian Athabasca oil sands region - development using current knowledge and evaluation with passive sampling and air dispersion modelling data

    Science.gov (United States)

    Qiu, Xin; Cheng, Irene; Yang, Fuquan; Horb, Erin; Zhang, Leiming; Harner, Tom

    2018-03-01

    Two speciated and spatially resolved emissions databases for polycyclic aromatic compounds (PACs) in the Athabasca oil sands region (AOSR) were developed. The first database was derived from volatile organic compound (VOC) emissions data provided by the Cumulative Environmental Management Association (CEMA) and the second database was derived from additional data collected within the Joint Canada-Alberta Oil Sands Monitoring (JOSM) program. CALPUFF modelling results for atmospheric polycyclic aromatic hydrocarbons (PAHs), alkylated PAHs, and dibenzothiophenes (DBTs), obtained using each of the emissions databases, are presented and compared with measurements from a passive air monitoring network. The JOSM-derived emissions resulted in better model-measurement agreement in the total PAH concentrations and for most PAH species concentrations compared to results using CEMA-derived emissions. At local sites near oil sands mines, the percent error of the model compared to observations decreased from 30 % using the CEMA-derived emissions to 17 % using the JOSM-derived emissions. The improvement at local sites was likely attributed to the inclusion of updated tailings pond emissions estimated from JOSM activities. In either the CEMA-derived or JOSM-derived emissions scenario, the model underestimated PAH concentrations by a factor of 3 at remote locations. Potential reasons for the disagreement include forest fire emissions, re-emissions of previously deposited PAHs, and long-range transport not considered in the model. Alkylated PAH and DBT concentrations were also significantly underestimated. The CALPUFF model is expected to predict higher concentrations because of the limited chemistry and deposition modelling. Thus the model underestimation of PACs is likely due to gaps in the emissions database for these compounds and uncertainties in the methodology for estimating the emissions. Future work is required that focuses on improving the PAC emissions estimation and

  11. Radiation chemistry of salicylic and methyl substituted salicylic acids: Models for the radiation chemistry of pharmaceutical compounds

    International Nuclear Information System (INIS)

    Ayatollahi, Shakiba; Kalnina, Daina; Song, Weihua; Turks, Maris; Cooper, William J.

    2013-01-01

    Salicylic acid and its derivatives are components of many medications and moieties found in numerous pharmaceutical compounds. They have been used as models for various pharmaceutical compounds in pharmacological studies, for the treatment of pharmaceuticals and personal care products (PPCPs), and, reactions with natural organic matter (NOM). In this study, the radiation chemistry of benzoic acid, salicylic acid and four methyl substituted salicylic acids (MSA) is reported. The absolute bimolecular reaction rate constants for hydroxyl radical reaction with benzoic and salicylic acids as well as 3-methyl-, 4-methyl-, 5-methyl-, and 6-methyl-salicylic acid were determined (5.86±0.54)×10 9 , (1.07±0.07)×10 10 , (7.48±0.17)×10 9 , (7.31±0.29)×10 9 , (5.47±0.25)×10 9 , (6.94±0.10)×10 9 (M −1 s −1 ), respectively. The hydrated electron reaction rate constants were measured (3.02±0.10)×10 9 , (8.98±0.27)×10 9 , (5.39±0.21)×10 9 , (4.33±0.17)×10 9 , (4.72±0.15)×10 9 , (1.42±0.02)×10 9 (M −1 s −1 ), respectively. The transient absorption spectra for the six model compounds were examined and their role as model compounds for the radiation chemistry of pharmaceuticals investigated. - Highlights: • Free radical chemistry of salicylic and 4 methyl salicylic acids is investigated. • The transient absorptions spectra for model compounds are measured. • Absolute bimolecular reaction rate constants for hydroxyl radical are determined. • Solvated electron reaction rate constants are calculated. • The use of salicylic acids as models for pharmaceuticals is explored

  12. The usual suspects-influence of physicochemical properties on lag time, skin deposition, and percutaneous penetration of nine model compounds

    DEFF Research Database (Denmark)

    Bo Nielsen, Jesper; Sørensen, Jens Ahm; Nielsen, Flemming

    2009-01-01

    The influence of physicochemical properties of nine model compounds on lag time, skin deposition, and percutaneous penetration was evaluated. Static diffusion cells mounted with human skin were used as the experimental model, and experiments were carried out in accordance with Organization for Ec...... agencies using experimental data for assessing systemic toxicity following dermal exposures as for development of structure activity relationships for dermal absorption of chemicals....

  13. Spdef null mice lack conjunctival goblet cells and provide a model of dry eye.

    Science.gov (United States)

    Marko, Christina K; Menon, Balaraj B; Chen, Gang; Whitsett, Jeffrey A; Clevers, Hans; Gipson, Ilene K

    2013-07-01

    Goblet cell numbers decrease within the conjunctival epithelium in drying and cicatrizing ocular surface diseases. Factors regulating goblet cell differentiation in conjunctival epithelium are unknown. Recent data indicate that the transcription factor SAM-pointed domain epithelial-specific transcription factor (Spdef) is essential for goblet cell differentiation in tracheobronchial and gastrointestinal epithelium of mice. Using Spdef(-/-) mice, we determined that Spdef is required for conjunctival goblet cell differentiation and that Spdef(-/-) mice, which lack conjunctival goblet cells, have significantly increased corneal surface fluorescein staining and tear volume, a phenotype consistent with dry eye. Microarray analysis of conjunctival epithelium in Spdef(-/-) mice revealed down-regulation of goblet cell-specific genes (Muc5ac, Tff1, Gcnt3). Up-regulated genes included epithelial cell differentiation/keratinization genes (Sprr2h, Tgm1) and proinflammatory genes (Il1-α, Il-1β, Tnf-α), all of which are up-regulated in dry eye. Interestingly, four Wnt pathway genes were down-regulated. SPDEF expression was significantly decreased in the conjunctival epithelium of Sjögren syndrome patients with dry eye and decreased goblet cell mucin expression. These data demonstrate that Spdef is required for conjunctival goblet cell differentiation and down-regulation of SPDEF may play a role in human dry eye with goblet cell loss. Spdef(-/-) mice have an ocular surface phenotype similar to that in moderate dry eye, providing a new, more convenient model for the disease. Copyright © 2013 American Society for Investigative Pathology. Published by Elsevier Inc. All rights reserved.

  14. Protective Effects of Butyrate-based Compounds on a Mouse Model for Spinal Muscular Atrophy

    Science.gov (United States)

    Butchbach, Matthew E. R.; Lumpkin, Casey J.; Harris, Ashlee W.; Saieva, Luciano; Edwards, Jonathan D.; Workman, Eileen; Simard, Louise R.; Pellizzoni, Livio; Burghes, Arthur H. M.

    2016-01-01

    Proximal spinal muscular atrophy (SMA) is a childhood-onset degenerative disease resulting from the selective loss of motor neurons in the spinal cord. SMA is caused by the loss of SMN1 (survival motor neuron 1) but retention of SMN2. The number of copies of SMN2 modifies disease severity in SMA patients as well as in mouse models, making SMN2 a target for therapeutics development. Sodium butyrate (BA) and its analogue (4PBA) have been shown to increase SMN2 expression in SMA cultured cells. In this study, we examined the effects of BA, 4PBA as well as two BA prodrugs—glyceryl tributyrate (BA3G) and VX563—on the phenotype of SMNΔ7 SMA mice. Treatment with 4PBA, BA3G and VX563 but not BA beginning at PND04 significantly improved the lifespan and delayed disease end stage, with administration of VX563 also improving the growth rate of these mice. 4PBA and VX563 improved the motor phenotype of SMNΔ7 SMA mice and prevented spinal motor neuron loss. Interestingly, neither 4PBA nor VX563 had an effect on SMN expression in the spinal cords of treated SMNΔ7 SMA mice; however, they inhibited histone deacetylase (HDAC) activity and restored the normal phosphorylation states of Akt and glycogen synthase kinase 3β, both of which are altered by SMN deficiency in vivo. These observations show that BA-based compounds with favourable pharmacokinetics ameliorate SMA pathology possibly by modulating HDAC and Akt signaling. PMID:26892876

  15. FY 1998 annual report on the decomposition/removal of harmful compounds in the gaseous phase by porous membrane provided with a catalytic function; 1998 nendo shokubai kinotsuki fuyo takomaku ni yoru kisochu yugai busshitsu no bunkai jokyo chosa hokokusho

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1999-03-01

    Harmful compounds, e.g., dioxins and nitrogen oxides, released into the air are causing severer environmental problems on a global scale. In order to solve these problems, it is necessary to efficiently remove the released compounds in the vicinity of the living environments, while preventing, as far as possible, their formation at the sources. An attempt has been made to develop porous membranes impregnated with composites of a variety of metallic oxides showing activities as photocatalysts and for dark reactions by the ion engineering method, in order to drastically solve the above problems. Described herein are the FY 1998 results. Thin films of various titanium oxide crystals (anatase, rutile, and their combinations) are formed on Si substrates by the ion engineering method, as the photocatalysts for decomposition of aldehyde and water (for hydrogen production), to validate the optimum crystalline structures for the photocatalysis. Porous bodies of Ni and carbon are also impregnated with anatase TiO{sub 2} for decomposition of harmful gaseous compounds and water, to validate the effects of the porous membranes provided with catalytic functions. (NEDO)

  16. Preliminary characterization of wild lactic acid bacteria and their abilities to produce flavour compounds in ripened model cheese system.

    Science.gov (United States)

    Randazzo, C L; De Luca, S; Todaro, A; Restuccia, C; Lanza, C M; Spagna, G; Caggia, C

    2007-08-01

    The aim of this work was to preliminary characterize wild lactic acid bacteria (LAB), previously isolated during artisanal Pecorino Siciliano (PS) cheese-making for technological and flavour formation abilities in a model cheese system. Twelve LAB were studied for the ability to grow at 10 and 45 degrees C, to coagulate and acidify both reconstituted skim milk and ewe's milk. Moreover, the capacity of the strains to generate aroma compounds was evaluated in a model cheese system at 30- and 60-day ripening. Flavour compounds were screened by sensory analysis and throughout gas chromatography (GC)-mass spectrometry (MS). Most of the strains were able to grow both at 10 and 45 degrees C and exhibited high ability to acidify and coagulate ewes' milk. Sensory evaluation revealed that the wild strains produced more significant flavour attributes than commercial strains in the 60-day-old model cheese system. GC-MS data confirmed the results of sensory evaluations and showed the ability of wild lactobacilli to generate key volatile compounds. Particularly, three wild lactobacilli strains, belonging to Lactobacillus casei, Lb. rhamnosus and Lb. plantarum species, generated both in 60- and 30-day-old model cheeses system, the 3-methyl butan(al)(ol) compound, which is associated with fruity taste. The present work preliminarily demonstrated that the technological and flavour formation abilities of the wild strains are strain-specific and that wild lactobacilli, which produced key flavour compounds during ripening, could be used as tailor-made starters. This study reports the technological characterization and flavour formation ability of wild LAB strains isolated from artisanal Pecorino cheese and highlights that the catabolic activities were highly strain dependent. Hence, wild lactobacilli could be selected as tailor-made starter cultures for the PS cheese manufacture.

  17. Spatial variation in sediment-water exchange of phosphorus in Florida Bay: AMP as a model organic compound.

    Science.gov (United States)

    Huang, Xiao-Lan; Zhang, Jia-Zhong

    2010-10-15

    Dissolved organic phosphorus (DOP) has been recognized as dominant components in total dissolved phosphorus (TDP) pools in many coastal waters, and its exchange between sediment and water is an important process in biogeochemical cycle of phosphorus. Adenosine monophosphate (AMP) was employed as a model DOP compound to simulate phosphorus exchange across sediment-water interface in Florida Bay. The sorption data from 40 stations were fitted to a modified Freundlich equation and provided a detailed spatial distribution both of the sediment's zero equilibrium phosphorus concentration (EPC(0-T)) and of the distribution coefficient (K(d-T)) with respect to TDP. The K(d-T) was found to be a function of the index of phosphorus saturation (IPS), a molar ratio of the surface reactive phosphorus to the surface reactive iron oxide content in the sediment, across the entire bay. However, the EPC(0-T) was found to correlate to the contents of phosphorus in the eastern bay only. Sediment in the western bay might act as a source of the phosphorus in the exchange process due to their high EPC(0-T) and low K(d-T), whereas sediments in the eastern bay might act as a sink because of their low EPC(0-T) and high K(d-T). These results strongly support the hypothesis that both phosphorus and iron species in calcareous marine sediments play a critical role in governing the sediment-water exchange of both phosphate and DOP in the coastal and estuarine ecosystems.

  18. Yeast as a model for the identification of novel survival-promoting compounds applicable to treat degenerative diseases.

    Science.gov (United States)

    Verbandt, Sara; Cammue, Bruno P A; Thevissen, Karin

    2017-01-01

    Programmed cell death (PCD) plays an important role in development and normal metabolic functioning of organisms. Excessive cell death is the cause of many degenerative diseases, like neurodegenerative disorders and Wilson's disease, for which current therapies remain insufficient. Current therapies are mainly focused on decreasing the disease symptoms following cell death, rather than blocking the cell death process itself. The latter can be obtained by either decreasing the presence of the toxic trigger (like protein aggregation in case of many commonly known neurodegenerative diseases) or by blocking death-inducing signaling cascade(s). Given the high conservation in PCD processes between yeast and mammalian cells, in this review, we will focus on yeast as a model organism to study PCD-related diseases as well as on its use for drug discovery purposes. More specifically, we will provide a comprehensive overview of new compounds, which were identified in yeast-based drug screens, that either decrease the amount of toxic trigger or inhibit PCD signaling cascades under PCD-inducing conditions. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  19. Construction and Optimization of a Heterologous Pathway for Protocatechuate Catabolism in Escherichia coli Enables Bioconversion of Model Aromatic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Clarkson, Sonya M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biosciences Division; Giannone, Richard J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Kridelbaugh, Donna M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biosciences Division; Elkins, James G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biosciences Division; Guss, Adam M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biosciences Division; Michener, Joshua K. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biosciences Division, BioEnergy Science Center; Vieille, Claire [Michigan State Univ., East Lansing, MI (United States)

    2017-07-21

    The production of biofuels from lignocellulose yields a substantial lignin by-product stream that currently has few applications. Biological conversion of lignin-derived compounds into chemicals and fuels has the potential to improve the economics of lignocellulose-derived biofuels, but few microbes are able both to catabolize lignin-derived aromatic compounds and to generate valuable products. WhileEscherichia colihas been engineered to produce a variety of fuels and chemicals, it is incapable of catabolizing most aromatic compounds. Therefore, we engineeredE. colito catabolize protocatechuate, a common intermediate in lignin degradation, as the sole source of carbon and energy via heterologous expression of a nine-gene pathway fromPseudomonas putidaKT2440. Then, we used experimental evolution to select for mutations that increased growth with protocatechuate more than 2-fold. Increasing the strength of a single ribosome binding site in the heterologous pathway was sufficient to recapitulate the increased growth. After optimization of the core pathway, we extended the pathway to enable catabolism of a second model compound, 4-hydroxybenzoate. These engineered strains will be useful platforms to discover, characterize, and optimize pathways for conversions of lignin-derived aromatics.

    IMPORTANCELignin is a challenging substrate for microbial catabolism due to its polymeric and heterogeneous chemical structure. Therefore, engineering microbes for improved catabolism of lignin-derived aromatic compounds will require the assembly of an entire network of catabolic reactions, including pathways from genetically intractable strains. By constructing defined pathways for aromatic compound degradation in a model host would allow rapid

  20. Emissions databases for polycyclic aromatic compounds in the Canadian Athabasca oil sands region – development using current knowledge and evaluation with passive sampling and air dispersion modelling data

    Directory of Open Access Journals (Sweden)

    X. Qiu

    2018-03-01

    Full Text Available Two speciated and spatially resolved emissions databases for polycyclic aromatic compounds (PACs in the Athabasca oil sands region (AOSR were developed. The first database was derived from volatile organic compound (VOC emissions data provided by the Cumulative Environmental Management Association (CEMA and the second database was derived from additional data collected within the Joint Canada–Alberta Oil Sands Monitoring (JOSM program. CALPUFF modelling results for atmospheric polycyclic aromatic hydrocarbons (PAHs, alkylated PAHs, and dibenzothiophenes (DBTs, obtained using each of the emissions databases, are presented and compared with measurements from a passive air monitoring network. The JOSM-derived emissions resulted in better model–measurement agreement in the total PAH concentrations and for most PAH species concentrations compared to results using CEMA-derived emissions. At local sites near oil sands mines, the percent error of the model compared to observations decreased from 30 % using the CEMA-derived emissions to 17 % using the JOSM-derived emissions. The improvement at local sites was likely attributed to the inclusion of updated tailings pond emissions estimated from JOSM activities. In either the CEMA-derived or JOSM-derived emissions scenario, the model underestimated PAH concentrations by a factor of 3 at remote locations. Potential reasons for the disagreement include forest fire emissions, re-emissions of previously deposited PAHs, and long-range transport not considered in the model. Alkylated PAH and DBT concentrations were also significantly underestimated. The CALPUFF model is expected to predict higher concentrations because of the limited chemistry and deposition modelling. Thus the model underestimation of PACs is likely due to gaps in the emissions database for these compounds and uncertainties in the methodology for estimating the emissions. Future work is required that focuses on improving the PAC

  1. The EZ diffusion model provides a powerful test of simple empirical effects.

    Science.gov (United States)

    van Ravenzwaaij, Don; Donkin, Chris; Vandekerckhove, Joachim

    2017-04-01

    Over the last four decades, sequential accumulation models for choice response times have spread through cognitive psychology like wildfire. The most popular style of accumulator model is the diffusion model (Ratcliff Psychological Review, 85, 59-108, 1978), which has been shown to account for data from a wide range of paradigms, including perceptual discrimination, letter identification, lexical decision, recognition memory, and signal detection. Since its original inception, the model has become increasingly complex in order to account for subtle, but reliable, data patterns. The additional complexity of the diffusion model renders it a tool that is only for experts. In response, Wagenmakers et al. (Psychonomic Bulletin & Review, 14, 3-22, 2007) proposed that researchers could use a more basic version of the diffusion model, the EZ diffusion. Here, we simulate experimental effects on data generated from the full diffusion model and compare the power of the full diffusion model and EZ diffusion to detect those effects. We show that the EZ diffusion model, by virtue of its relative simplicity, will be sometimes better able to detect experimental effects than the data-generating full diffusion model.

  2. Economic model of a cloud provider operating in a federated cloud

    OpenAIRE

    Goiri Presa, Íñigo; Guitart Fernández, Jordi; Torres Viñals, Jordi

    2012-01-01

    Resource provisioning in Cloud providers is a challenge because of the high variability of load over time. On the one hand, the providers can serve most of the requests owning only a restricted amount of resources, but this forces to reject customers during peak hours. On the other hand, valley hours incur in under-utilization of the resources, which forces the providers to increase their prices to be profitable. Federation overcomes these limitations and allows pro...

  3. Synthesis, pharmacological activity evaluation and molecular modeling of new polynuclear heterocyclic compounds containing benzimidazole derivatives.

    Science.gov (United States)

    Bassyouni, Fatma A; Saleh, Tamer S; ElHefnawi, Mahmoud M; Abd El-Moez, Sherein I; El-Senousy, Waled M; Abdel-Rehim, Mohamed E

    2012-12-01

    Novel heterocyclic compounds containing benzimidazole derivatives were synthesized from 2-(1H-benzimidazol-2-yl) acetonitrile (1) and arylhydrazononitrile derivative 2 was obtained via coupling of 1 with 4-methyl phenyldiazonium salt, which was then reacted with hydroxylamine hydrochloride to give amidooxime derivative 3. This product was cyclized into the corresponding oxadiazole derivative 4 upon reflux in acetic anhydride. Compound 4 was refluxed in DMF in the presence of triethylamine to give the corresponding 5-(1H-benzimidazol-2-yl)-2-p-tolyl-2H-1,2,3-triazol-4-amine 6. Treatment of compound 6 with ethyl chloroformate afforded 2,6-dihydro-2-(4-methylphenyl)-1,2,3-triazolo[4",5"-4',5']pyrimido[1,6-a]benzimidazole-5(4H)-one (8). 1,2-bis(2-cyanomethyl-1H-benzimidazol-1-yl)ethane-1,2-dione (10) was synthesized via the condensation reaction of 2-(1H-benzimidazol-2-yl) acetonitrile (1) and diethyloxalate. The reactivity of compound 10 towards some diamine reagents was studied. The in vitro antimicrobial activity of the synthesized compounds was investigated against several pathogenic bacterial strains such as Escherichia coli O157, Salmonella typhimurium, E. coli O119, S. paratyphi, Pseudomonas aeruginosa, Staphylococcus aureus, Listeria monocytogenes and Bacillus cereus. The results of MIC revealed that compounds 12a-c showed the most effective antimicrobial activity against tested strains. On the other hand, compounds 12a, b exhibited high activity against rotavirus Wa strain while compounds 12b, c exhibited high activity against adenovirus type 7. In silico target prediction, docking and validation of the compounds 12a-c were performed. The dialkylglycine decarboxylase bacterial enzyme was predicted as a potential bacterial target receptor using pharmacophore-based correspondence with previous leads; giving the highest normalized scores and a high correlation docking score with mean inhibition concentrations. A novel binding mechanism was predicted after docking

  4. Activity-based funding model provides foundation for province-wide best practices in renal care.

    Science.gov (United States)

    Levin, Adeera; Lo, Clifford; Noel, Kevin; Djurdjev, Ogjnenka; Amano, Erlyn C

    2013-01-01

    British Columbia has a unique funding model for renal care in Canada. Patient care is delivered through six health authorities, while funding is administered by the Provincial Renal Agency using an activity-based funding model. The model allocates funding based on a schedule of costs for every element of renal care, excluding physician fees. Accountability, transparency of allocation and tracking of outcomes are key features that ensure successful implementation. The model supports province-wide best practices and equitable care and fosters innovation. Since its introduction, the outpatient renal services budget has grown less than the population, while maintaining or improving clinical outcomes. Copyright © 2013 Longwoods Publishing.

  5. A model of sustainable development of scientific research health institutions, providing high-tech medical care

    Directory of Open Access Journals (Sweden)

    I. Yu. Bedoreva

    2017-01-01

    Full Text Available The issue of sustainability is relevant for all types of businesses and organizations. Long-term development has always been and remains one of the most difficult tasks faced by organizations. The implementation the provisions of international standards ISO series 9000 has proven to be effective. The ISO standards are concentrated on the global experience for sustainable success of organizations. The standards incorporated all the rational that has been accumulated in this field of knowledge and practice. These standards not only eliminate technical barriers in collaboration and have established standardized approaches, but also serve as a valuable source of international experience and ready management solutions. They became a practical guide for the creation of management systems for sustainable development in organizations of different spheres of activity.Problem and purpose. The article presents the author’s approach to the problem of sustainable development health of the organization. The purpose of this article is to examine the approaches to management for sustainable success of organizations and to describe a model of sustainable development applied in research healthcare institutions providing high-tech medical care.Methodology. The study used general scientific methods of empirical and theoretical knowledge, general logical methods and techniques and methods of system analysis, comparison, analogy, generalization, the materials research for the development of medical organizations.The main results of our work are to first develop the technique of complex estimation of activity of the scientific-research institutions of health and deploy key elements of the management system that allows the level of maturity of the management system of the institution to be set in order to identify its strengths and weaknesses, and to identify areas for improvements and innovation, and to set priorities for determining the sequence of action when

  6. Development of an in Silico Model of DPPH• Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compounds

    Directory of Open Access Journals (Sweden)

    Elizabeth Goya Jorge

    2016-06-01

    Full Text Available A quantitative structure-activity relationship (QSAR study of the 2,2-diphenyl-l-picrylhydrazyl (DPPH• radical scavenging ability of 1373 chemical compounds, using DRAGON molecular descriptors (MD and the neural network technique, a technique based on the multilayer multilayer perceptron (MLP, was developed. The built model demonstrated a satisfactory performance for the training ( R 2 = 0.713 and test set ( Q ext 2 = 0.654 , respectively. To gain greater insight on the relevance of the MD contained in the MLP model, sensitivity and principal component analyses were performed. Moreover, structural and mechanistic interpretation was carried out to comprehend the relationship of the variables in the model with the modeled property. The constructed MLP model was employed to predict the radical scavenging ability for a group of coumarin-type compounds. Finally, in order to validate the model’s predictions, an in vitro assay for one of the compounds (4-hydroxycoumarin was performed, showing a satisfactory proximity between the experimental and predicted pIC50 values.

  7. New 1,2,4-triazine bearing compounds: molecular modeling, synthesis and biotesting

    Directory of Open Access Journals (Sweden)

    Negrutska V. V.

    2009-12-01

    Full Text Available Aim. To enlarge a spectrum of biologically active compounds in the series of the 1,2,4-triazino[5,6-b] [1,4]benzothiazine (1,2,4-TBT derivatives and reveal among them efficient inhibitors of RNA synthesis Methods. The methods of structure optimization of the 3-oxo-1,2,4-TBT by fragment-oriented substitution, the molecular doking of new structures in a virtual target, the rational chemical synthesis of the theoretically predicted compounds and their testing in the system of transcription in vitro. Results. The series of 1,2,4-TBT derivatives with substituents in the benzene and triazine cycles of a base molecule were synthesized. The testing of synthesized compounds in the in vitro transcription system directed by T7 RNA polymerase revealed the structure- and concentration-dependent inhibition of the RNA synthesis by some of these compounds. The experimental and virtual screening data for all investigated compounds have a good correlation. It was found that most effective derivative is the 3-oxo-8-butyl-1,2,4-TBT which completely inhibited transcription at the concentration of 6 mg/ml. Conclusions. The biotesting results allow us to assume that the inhibition of RNA synthesis is caused by binding of the 3-oxo- 8-butyl-1,2,4-TBT to both free RNA polymerase molecules and those including in a transcriptional complex with DNA

  8. Modeling the oxidation of ebselen and other organoselenium compounds using explicit solvent networks.

    Science.gov (United States)

    Bayse, Craig A; Antony, Sonia

    2009-05-14

    The oxidation of dimethylselenide, dimethyldiselenide, S-methylselenenyl-methylmercaptan, and truncated and full models of ebselen (N-phenyl-1,2-benzisoselenazol-3(2H)-one) by methyl hydrogen peroxide has been modeled using density functional theory (DFT) and solvent-assisted proton exchange (SAPE), a method of microsolvation that employs explicit solvent networks to facilitate proton transfer reactions. The calculated activation barriers for these systems were substantially lower in energy (DeltaG(double dagger) + DeltaG(solv) = 13 to 26 kcal/mol) than models that neglect the participation of solvent in proton exchange. The comparison of two- and three-water SAPE networks showed a reduction in the strain in the model system but without a substantial reduction in the activation barriers. Truncating the ebselen model to N-methylisoselenazol-3(2H)-one gave a larger activation barrier than ebselen or N-methyl-1,2-benzisoselenazol-3(2H)-one but provided an efficient means of determining an initial guess for larger transition-state models. The similar barriers obtained for ebselen and Me(2)Se(2) (DeltaG(double dagger) + DeltaG(solv) = 20.65 and 20.40 kcal/mol, respectively) were consistent with experimentally determined rate constants. The activation barrier for MeSeSMe (DeltaG(double dagger) + DeltaG(solv) = 21.25 kcal/mol) was similar to that of ebselen and Me(2)Se(2) despite its significantly lower experimental rate for oxidation of an ebselen selenenyl sulfide by hydrogen peroxide relative to ebselen and ebselen diselenide. The disparity is attributed to intramolecular Se-O interactions, which decrease the nucleophilicity of the selenium center of the selenenyl sulfide.

  9. Supportive Accountability: A model for providing human support for internet and ehealth interventions

    NARCIS (Netherlands)

    Mohr, D.C.; Cuijpers, P.; Lehman, K.A.

    2011-01-01

    The effectiveness of and adherence to eHealth interventions is enhanced by human support. However, human support has largely not been manualized and has usually not been guided by clear models. The objective of this paper is to develop a clear theoretical model, based on relevant empirical

  10. A Distance Education Model for Training Substance Abuse Treatment Providers in Cognitive-Behavioral Therapy

    Science.gov (United States)

    Watson, Donnie W.; Rawson, Richard R.; Rataemane, Solomon; Shafer, Michael S.; Obert, Jeanne; Bisesi, Lorrie; Tanamly, Susie

    2003-01-01

    This paper presents a rationale for the use of a distance education approach in the clinical training of community substance abuse treatment providers. Developing and testing new approaches to the clinical training and supervision of providers is important in the substance abuse treatment field where new information is always available. A…

  11. Comparison of Multiple Linear Regressions and Neural Networks based QSAR models for the design of new antitubercular compounds.

    Science.gov (United States)

    Ventura, Cristina; Latino, Diogo A R S; Martins, Filomena

    2013-01-01

    The performance of two QSAR methodologies, namely Multiple Linear Regressions (MLR) and Neural Networks (NN), towards the modeling and prediction of antitubercular activity was evaluated and compared. A data set of 173 potentially active compounds belonging to the hydrazide family and represented by 96 descriptors was analyzed. Models were built with Multiple Linear Regressions (MLR), single Feed-Forward Neural Networks (FFNNs), ensembles of FFNNs and Associative Neural Networks (AsNNs) using four different data sets and different types of descriptors. The predictive ability of the different techniques used were assessed and discussed on the basis of different validation criteria and results show in general a better performance of AsNNs in terms of learning ability and prediction of antitubercular behaviors when compared with all other methods. MLR have, however, the advantage of pinpointing the most relevant molecular characteristics responsible for the behavior of these compounds against Mycobacterium tuberculosis. The best results for the larger data set (94 compounds in training set and 18 in test set) were obtained with AsNNs using seven descriptors (R(2) of 0.874 and RMSE of 0.437 against R(2) of 0.845 and RMSE of 0.472 in MLRs, for test set). Counter-Propagation Neural Networks (CPNNs) were trained with the same data sets and descriptors. From the scrutiny of the weight levels in each CPNN and the information retrieved from MLRs, a rational design of potentially active compounds was attempted. Two new compounds were synthesized and tested against M. tuberculosis showing an activity close to that predicted by the majority of the models. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

  12. A Dynamical Model of Pitch Memory Provides an Improved Basis for Implied Harmony Estimation

    Science.gov (United States)

    Kim, Ji Chul

    2017-01-01

    Tonal melody can imply vertical harmony through a sequence of tones. Current methods for automatic chord estimation commonly use chroma-based features extracted from audio signals. However, the implied harmony of unaccompanied melodies can be difficult to estimate on the basis of chroma content in the presence of frequent nonchord tones. Here we present a novel approach to automatic chord estimation based on the human perception of pitch sequences. We use cohesion and inhibition between pitches in auditory short-term memory to differentiate chord tones and nonchord tones in tonal melodies. We model short-term pitch memory as a gradient frequency neural network, which is a biologically realistic model of auditory neural processing. The model is a dynamical system consisting of a network of tonotopically tuned nonlinear oscillators driven by audio signals. The oscillators interact with each other through nonlinear resonance and lateral inhibition, and the pattern of oscillatory traces emerging from the interactions is taken as a measure of pitch salience. We test the model with a collection of unaccompanied tonal melodies to evaluate it as a feature extractor for chord estimation. We show that chord tones are selectively enhanced in the response of the model, thereby increasing the accuracy of implied harmony estimation. We also find that, like other existing features for chord estimation, the performance of the model can be improved by using segmented input signals. We discuss possible ways to expand the present model into a full chord estimation system within the dynamical systems framework. PMID:28522983

  13. A Dynamical Model of Pitch Memory Provides an Improved Basis for Implied Harmony Estimation.

    Science.gov (United States)

    Kim, Ji Chul

    2017-01-01

    Tonal melody can imply vertical harmony through a sequence of tones. Current methods for automatic chord estimation commonly use chroma-based features extracted from audio signals. However, the implied harmony of unaccompanied melodies can be difficult to estimate on the basis of chroma content in the presence of frequent nonchord tones. Here we present a novel approach to automatic chord estimation based on the human perception of pitch sequences. We use cohesion and inhibition between pitches in auditory short-term memory to differentiate chord tones and nonchord tones in tonal melodies. We model short-term pitch memory as a gradient frequency neural network, which is a biologically realistic model of auditory neural processing. The model is a dynamical system consisting of a network of tonotopically tuned nonlinear oscillators driven by audio signals. The oscillators interact with each other through nonlinear resonance and lateral inhibition, and the pattern of oscillatory traces emerging from the interactions is taken as a measure of pitch salience. We test the model with a collection of unaccompanied tonal melodies to evaluate it as a feature extractor for chord estimation. We show that chord tones are selectively enhanced in the response of the model, thereby increasing the accuracy of implied harmony estimation. We also find that, like other existing features for chord estimation, the performance of the model can be improved by using segmented input signals. We discuss possible ways to expand the present model into a full chord estimation system within the dynamical systems framework.

  14. A Dynamical Model of Pitch Memory Provides an Improved Basis for Implied Harmony Estimation

    Directory of Open Access Journals (Sweden)

    Ji Chul Kim

    2017-05-01

    Full Text Available Tonal melody can imply vertical harmony through a sequence of tones. Current methods for automatic chord estimation commonly use chroma-based features extracted from audio signals. However, the implied harmony of unaccompanied melodies can be difficult to estimate on the basis of chroma content in the presence of frequent nonchord tones. Here we present a novel approach to automatic chord estimation based on the human perception of pitch sequences. We use cohesion and inhibition between pitches in auditory short-term memory to differentiate chord tones and nonchord tones in tonal melodies. We model short-term pitch memory as a gradient frequency neural network, which is a biologically realistic model of auditory neural processing. The model is a dynamical system consisting of a network of tonotopically tuned nonlinear oscillators driven by audio signals. The oscillators interact with each other through nonlinear resonance and lateral inhibition, and the pattern of oscillatory traces emerging from the interactions is taken as a measure of pitch salience. We test the model with a collection of unaccompanied tonal melodies to evaluate it as a feature extractor for chord estimation. We show that chord tones are selectively enhanced in the response of the model, thereby increasing the accuracy of implied harmony estimation. We also find that, like other existing features for chord estimation, the performance of the model can be improved by using segmented input signals. We discuss possible ways to expand the present model into a full chord estimation system within the dynamical systems framework.

  15. Oxidation reactivity of 1,2-bis(2,4,6-tribromophenoxy)ethane (BTBPE) by Compound I model of cytochrome P450s

    Institute of Scientific and Technical Information of China (English)

    Zhongyu Wang; Zhiqiang Fu; Qi Yu; Jingwen Chen

    2017-01-01

    Alternative brominated flame retardants (BFRs) have become prevalent as a consequence of restrictions on the use of polybrominated diphenyl ethers (PBDEs).For risk assessment of these alternatives,knowledge of their metabolism via cytochrome P450 enzymes is needed.We have previously proved that density functional theory (DFT) is able to predict the metabolism of PBDEs by revealing the molecular mechanisms.In the current study,the reactivity of 1,2-bis(2,4,6-tribromophenoxy)ethane and structurally similar chemicals with the Compound I model representing the active site of P450 enzymes was investigated.The DFT calculations delineated reaction pathways which lead to reasonable explanations for products that were detected by wet experiments,meanwhile intermediates which cannot be determined were also proposed.Results showed that alkyl hydrogen abstraction will lead to bis(2,4,6-tribromophenoxy)ethanol,which may undergo hydrolysis yielding 2,4,6-tribromophenol,a neurotoxic compound.In addition,a general pattern of oxidation reactivity regarding the 2,4,6-tribromophenyl moiety was observed among several model compounds.Our study has provided insights for convenient evaluation of the metabolism of other structurally similar BFRs.

  16. The reactivity of phenolic and non-phenolic residual kraft lignin model compounds with Mn(II)-peroxidase from Lentinula edodes.

    Science.gov (United States)

    Crestini, C; D'Annibale, A; Sermanni, G G; Saladino, R

    2000-02-01

    Three phenolic model compounds representing bonding patterns of residual kraft lignin were incubated with manganese peroxidase from Lentinula edodes. Extensive degradation of all the phenolic models, mainly occurring via side-chain benzylic oxidation, was observed. Among the tested model compounds the diphenylmethane alpha-5 phenolic model was found to be the most reactive, yielding several products showing oxidation and fragmentation at the bridging position. The non-phenolic 5-5' biphenyl and 5-5' diphenylmethane models were found unreactive.

  17. 75 FR 2562 - Publication of Model Notices for Health Care Continuation Coverage Provided Pursuant to the...

    Science.gov (United States)

    2010-01-15

    ... DEPARTMENT OF LABOR Employee Benefits Security Administration Publication of Model Notices for... AGENCY: Employee Benefits Security Administration, Department of Labor. ACTION: Notice of the..., contact the Department's Employee Benefits Security Administration's Benefits Advisors at 1-866-444-3272...

  18. An Analytical Model That Provides Insights into Various C2 Issues

    National Research Council Canada - National Science Library

    Taylor, James G; Neta, Beny; Shugart, Peter A

    2004-01-01

    .... A Lanchester-type model of force-on-force combat that reflects C2 architecture at the platform level is developed through a detailed analysis of the target-engagement cycle for a single typical firer...

  19. An open-loop, physiologic model-based decision support system can provide appropriate ventilator settings

    DEFF Research Database (Denmark)

    Karbing, Dan Stieper; Spadaro, Savino; Dey, Nilanjan

    2018-01-01

    OBJECTIVES: To evaluate the physiologic effects of applying advice on mechanical ventilation by an open-loop, physiologic model-based clinical decision support system. DESIGN: Prospective, observational study. SETTING: University and Regional Hospitals' ICUs. PATIENTS: Varied adult ICU population...

  20. Oxygen distribution in tumors: A qualitative analysis and modeling study providing a novel Monte Carlo approach

    International Nuclear Information System (INIS)

    Lagerlöf, Jakob H.; Kindblom, Jon; Bernhardt, Peter

    2014-01-01

    Purpose: To construct a Monte Carlo (MC)-based simulation model for analyzing the dependence of tumor oxygen distribution on different variables related to tumor vasculature [blood velocity, vessel-to-vessel proximity (vessel proximity), and inflowing oxygen partial pressure (pO 2 )]. Methods: A voxel-based tissue model containing parallel capillaries with square cross-sections (sides of 10 μm) was constructed. Green's function was used for diffusion calculations and Michaelis-Menten's kinetics to manage oxygen consumption. The model was tuned to approximately reproduce the oxygenational status of a renal carcinoma; the depth oxygenation curves (DOC) were fitted with an analytical expression to facilitate rapid MC simulations of tumor oxygen distribution. DOCs were simulated with three variables at three settings each (blood velocity, vessel proximity, and inflowing pO 2 ), which resulted in 27 combinations of conditions. To create a model that simulated variable oxygen distributions, the oxygen tension at a specific point was randomly sampled with trilinear interpolation in the dataset from the first simulation. Six correlations between blood velocity, vessel proximity, and inflowing pO 2 were hypothesized. Variable models with correlated parameters were compared to each other and to a nonvariable, DOC-based model to evaluate the differences in simulated oxygen distributions and tumor radiosensitivities for different tumor sizes. Results: For tumors with radii ranging from 5 to 30 mm, the nonvariable DOC model tended to generate normal or log-normal oxygen distributions, with a cut-off at zero. The pO 2 distributions simulated with the six-variable DOC models were quite different from the distributions generated with the nonvariable DOC model; in the former case the variable models simulated oxygen distributions that were more similar to in vivo results found in the literature. For larger tumors, the oxygen distributions became truncated in the lower

  1. Introducing a rainfall compound distribution model based on weather patterns sub-sampling

    Directory of Open Access Journals (Sweden)

    F. Garavaglia

    2010-06-01

    Full Text Available This paper presents a probabilistic model for daily rainfall, using sub-sampling based on meteorological circulation. We classified eight typical but contrasted synoptic situations (weather patterns for France and surrounding areas, using a "bottom-up" approach, i.e. from the shape of the rain field to the synoptic situations described by geopotential fields. These weather patterns (WP provide a discriminating variable that is consistent with French climatology, and allows seasonal rainfall records to be split into more homogeneous sub-samples, in term of meteorological genesis.

    First results show how the combination of seasonal and WP sub-sampling strongly influences the identification of the asymptotic behaviour of rainfall probabilistic models. Furthermore, with this level of stratification, an asymptotic exponential behaviour of each sub-sample appears as a reasonable hypothesis. This first part is illustrated with two daily rainfall records from SE of France.

    The distribution of the multi-exponential weather patterns (MEWP is then defined as the composition, for a given season, of all WP sub-sample marginal distributions, weighted by the relative frequency of occurrence of each WP. This model is finally compared to Exponential and Generalized Pareto distributions, showing good features in terms of robustness and accuracy. These final statistical results are computed from a wide dataset of 478 rainfall chronicles spread on the southern half of France. All these data cover the 1953–2005 period.

  2. Efficacy Study of Novel Diamidine Compounds in a Trypanosoma evansi Goat Model

    Science.gov (United States)

    Gillingwater, Kirsten; Gutierrez, Carlos; Bridges, Arlene; Wu, Huali; Deborggraeve, Stijn; Ali Ekangu, Rosine; Kumar, Arvind; Ismail, Mohamed; Boykin, David; Brun, Reto

    2011-01-01

    Three diamidines (DB 75, DB 867 and DB 1192) were selected and their ability to cure T. evansi experimentally infected goats was investigated. A toxicity assessment and pharmacokinetic analysis of these compounds were additionally carried out. Goats demonstrated no signs of acute toxicity, when treated with four doses of 1 mg/kg/day (total dose 4 mg/kg). Complete curative efficacy of experimentally infected goats was seen in the positive control group treated with diminazene at 5 mg/kg and in the DB 75 and DB 867 groups treated at 2.5 mg/kg. Drug treatment was administered once every second day for a total of seven days. Complete cure was also seen in the group of goats treated with DB 75 at 1.25 mg/kg. DB 1192 was incapable of curing goats at either four-times 2.5 mg/kg or 1.25 mg/kg. Pharmacokinetic analysis clearly demonstrated that the treatment failures of DB 1192 were due to sub-therapeutic compound levels in goat plasma, whilst compound levels for DB 75 and DB 867 remained well within the therapeutic window. In conclusion, two diamidine compounds (DB 75 and DB 867) presented comparable efficacy at lower doses than the standard drug diminazene and could be considered as potential clinical candidates against T. evansi infection. PMID:21698106

  3. Stress-based viscoelastic master curve construction of model tire tread compounds

    NARCIS (Netherlands)

    Maghami, S.; Dierkes, W.; Noordermeer, J.W.M.; Tolpekina, T.; Schultz, S.; Gögelein, C.; Wrana, C.; Gil-Negrete, Nere; Asier, Alonso

    2013-01-01

    One of the important aspects in the development of new tire compounds is the correlation between the dynamic mechanical properties of the rubber, measured on laboratory scale, and the actual tire performance. In order to predict wet traction, the viscoelastic behavior of the rubber materials at high

  4. Total Oxidation of Model Volatile Organic Compounds over Some Commercial Catalysts

    Czech Academy of Sciences Publication Activity Database

    Matějová, Lenka; Topka, Pavel; Jirátová, Květa; Šolcová, Olga

    2012-01-01

    Roč. 443, NOV 7 (2012), s. 40-49 ISSN 0926-860X R&D Projects: GA MPO FR-TI1/059 Institutional support: RVO:67985858 Keywords : volatile organic compounds * oxidation * ethanol Subject RIV: DM - Solid Waste and Recycling Impact factor: 3.410, year: 2012

  5. Mutagenic and antimutagenic activity of food compounds : Application of a dynamic in vitro gastrointestinal model

    NARCIS (Netherlands)

    Krul, Cyrille Anna Maria

    2001-01-01

    Exposure of humans to potential mutagenic and carcinogenic food compounds through the diet is unavoidable. On the other hand, there is epidemiological evidence for antimutagenic and anticarcinogenic properties of food as well (such as vegetables and fruit). The assessment of carcinogenic and cancer

  6. Application service provider (ASP) financial models for off-site PACS archiving

    Science.gov (United States)

    Ratib, Osman M.; Liu, Brent J.; McCoy, J. Michael; Enzmann, Dieter R.

    2003-05-01

    For the replacement of its legacy Picture Archiving and Communication Systems (approx. annual workload of 300,000 procedures), UCLA Medical Center has evaluated and adopted an off-site data-warehousing solution based on an ASP financial with a one-time single payment per study archived. Different financial models for long-term data archive services were compared to the traditional capital/operational costs of on-site digital archives. Total cost of ownership (TCO), including direct and indirect expenses and savings, were compared for each model. Financial parameters were considered: logistic/operational advantages and disadvantages of ASP models versus traditional archiving systems. Our initial analysis demonstrated that the traditional linear ASP business model for data storage was unsuitable for large institutions. The overall cost markedly exceeds the TCO of an in-house archive infrastructure (when support and maintenance costs are included.) We demonstrated, however, that non-linear ASP pricing models can be cost-effective alternatives for large-scale data storage, particularly if they are based on a scalable off-site data-warehousing service and the prices are adapted to the specific size of a given institution. The added value of ASP is that it does not require iterative data migrations from legacy media to new storage media at regular intervals.

  7. The proposed 'concordance-statistic for benefit' provided a useful metric when modeling heterogeneous treatment effects.

    Science.gov (United States)

    van Klaveren, David; Steyerberg, Ewout W; Serruys, Patrick W; Kent, David M

    2018-02-01

    Clinical prediction models that support treatment decisions are usually evaluated for their ability to predict the risk of an outcome rather than treatment benefit-the difference between outcome risk with vs. without therapy. We aimed to define performance metrics for a model's ability to predict treatment benefit. We analyzed data of the Synergy between Percutaneous Coronary Intervention with Taxus and Cardiac Surgery (SYNTAX) trial and of three recombinant tissue plasminogen activator trials. We assessed alternative prediction models with a conventional risk concordance-statistic (c-statistic) and a novel c-statistic for benefit. We defined observed treatment benefit by the outcomes in pairs of patients matched on predicted benefit but discordant for treatment assignment. The 'c-for-benefit' represents the probability that from two randomly chosen matched patient pairs with unequal observed benefit, the pair with greater observed benefit also has a higher predicted benefit. Compared to a model without treatment interactions, the SYNTAX score II had improved ability to discriminate treatment benefit (c-for-benefit 0.590 vs. 0.552), despite having similar risk discrimination (c-statistic 0.725 vs. 0.719). However, for the simplified stroke-thrombolytic predictive instrument (TPI) vs. the original stroke-TPI, the c-for-benefit (0.584 vs. 0.578) was similar. The proposed methodology has the potential to measure a model's ability to predict treatment benefit not captured with conventional performance metrics. Copyright © 2017 Elsevier Inc. All rights reserved.

  8. Aromatic C-Nitroso Compounds and Their Dimers: A Model for Probing the Reaction Mechanisms in Crystalline Molecular Solids

    Directory of Open Access Journals (Sweden)

    Ivana Biljan

    2017-12-01

    Full Text Available This review is focused on the dimerization and dissociation of aromatic C-nitroso compounds and their dimers, the reactions that could be used as a convenient model for studying the thermal organic solid-state reaction mechanisms. This molecular model is simple because it includes formation or breaking of only one covalent bond between two nitrogen atoms. The crystalline molecular solids of nitroso dimers (azodioxides dissociate by photolysis under the cryogenic conditions, and re-dimerize by slow warming. The thermal re-dimerization reaction is examined under the different topotactic conditions in crystals: disordering, surface defects, and phase transformations. Depending on the conditions, and on the molecular structure, aromatic C-nitroso compounds can associate to form one-dimensional polymeric structures and are able to self-assemble on gold surfaces.

  9. Noble metal catalyzed aqueous phase hydrogenation and hydrodeoxygenation of lignin-derived pyrolysis oil and related model compounds.

    Science.gov (United States)

    Mu, Wei; Ben, Haoxi; Du, Xiaotang; Zhang, Xiaodan; Hu, Fan; Liu, Wei; Ragauskas, Arthur J; Deng, Yulin

    2014-12-01

    Aqueous phase hydrodeoxygenation of lignin pyrolysis oil and related model compounds were investigated using four noble metals supported on activated carbon. The hydrodeoxygenation of guaiacol has three major reaction pathways and the demethylation reaction, mainly catalyzed by Pd, Pt and Rh, produces catechol as the products. The presence of catechol and guaiacol in the reaction is responsible for the coke formation and the catalysts deactivation. As expected, there was a significant decrease in the specific surface area of Pd, Pt and Rh catalysts during the catalytic reaction because of the coke deposition. In contrast, no catechol was produced from guaiacol when Ru was used so a completely hydrogenation was accomplished. The lignin pyrolysis oil upgrading with Pt and Ru catalysts further validated the reaction mechanism deduced from model compounds. Fully hydrogenated bio-oil was produced with Ru catalyst. Copyright © 2014 Elsevier Ltd. All rights reserved.

  10. N-nitrosodimethylamine (NDMA) formation from the ozonation of model compounds.

    Science.gov (United States)

    Marti, Erica J; Pisarenko, Aleksey N; Peller, Julie R; Dickenson, Eric R V

    2015-04-01

    Nitrosamines are a class of toxic disinfection byproducts commonly associated with chloramination, of which several were included on the most recent U.S. EPA Contaminant Candidate List. Nitrosamine formation may be a significant barrier to ozonation in water reuse applications, particularly for direct or indirect potable reuse, since recent studies show direct formation during ozonation of natural water and treated wastewaters. Only a few studies have identified precursors which react with ozone to form N-nitrosodimethylamine (NDMA). In this study, several precursor compound solutions, prepared in ultrapure water and treated wastewater, were subjected to a 10 M excess of ozone. In parallel experiments, the precursor solutions in ultrapure water were exposed to gamma radiation to determine NDMA formation as a byproduct of reactions of precursor compounds with hydroxyl radicals. The results show six new NDMA precursor compounds that have not been previously reported in the literature, including compounds with hydrazone and carbamate moieties. Molar yields in deionized water were 61-78% for 3 precursors, 12-23% for 5 precursors and NDMA formation for the other precursors. NDMA formation due to chloramination was minimal compared to formation due to ozonation, suggesting distinct groups of precursor compounds for these two oxidants. Hydroxyl radical reactions with the precursors will produce NDMA, but formation is much greater in the presence of molecular ozone. Also, hydroxyl radical scavenging during ozonation leads to increased NDMA formation. Molar conversion yields were higher for several precursors in wastewater as compared to deionized water, which could be due to catalyzed reactions with constituents found in wastewater or hydroxyl radical scavenging. Copyright © 2014 Elsevier Ltd. All rights reserved.

  11. An integrated decision making model for the selection of sustainable forward and reverse logistic providers

    DEFF Research Database (Denmark)

    Govindan, Kannan; Agarwal, Vernika; Darbari, Jyoti Dhingra

    2017-01-01

    Due to rising concerns for environmental sustainability, the Indian electronic industry faces immense pressure to incorporate effective sustainable practices into the supply chain (SC) planning. Consequently, manufacturing enterprises (ME) are exploring the option of re-examining their SC...... strategies and taking a formalized approach towards a sustainable partnership with logistics providers. To begin with, it is imperative to associate with sustainable forward and reverse logistics providers to manage effectively the upward and downstream flows simultaneously. In this context, this paper...... improve the sustainable performance value of the SC network and secure reasonable profits. The managerial implications drawn from the result analysis provide a sustainable framework to the ME for enhancing its corporate image....

  12. Integrating Modeling and Monitoring to Provide Long-Term Control of Contaminants

    International Nuclear Information System (INIS)

    Fogwell, Th.

    2009-01-01

    An introduction is presented of the types of problems that exist for long-term control of radionuclides at DOE sites. A breakdown of the distributions at specific sites is given, together with the associated difficulties. A paradigm for remediation showing the integration of monitoring with modeling is presented. It is based on a feedback system that allows for the monitoring to act as principal sensors in a control system. Currently the establishment of a very prescriptive monitoring program fails to have a mechanism for improving models and improving control of the contaminants. The resulting system can be optimized to improve performance. Optimizing monitoring automatically entails linking the monitoring with modeling. If monitoring designs were required to be more efficient, thus requiring optimization, then the monitoring automatically becomes linked to modeling. Records of decision could be written to accommodate revisions in monitoring as better modeling evolves. The technical pieces of the required paradigm are already available; they just need to be implemented and applied to solve the long-term control of the contaminants. An integration of the various parts of the system is presented. Each part is described, and examples are given. References are given to other projects which bring together similar elements in systems for the control of contaminants. Trends are given for the development of the technical features of a robust system. Examples of monitoring methods for specific sites are given. The examples are used to illustrate how such a system would work. Examples of technology needs are presented. Finally, other examples of integrated modeling-monitoring approaches are presented. (authors)

  13. A conceptual model: Redesigning how we provide palliative care for patients with chronic obstructive pulmonary disease.

    Science.gov (United States)

    Philip, Jennifer; Crawford, Gregory; Brand, Caroline; Gold, Michelle; Miller, Belinda; Hudson, Peter; Smallwood, Natasha; Lau, Rosalind; Sundararajan, Vijaya

    2017-05-31

    Despite significant needs, patients with chronic obstructive pulmonary disease (COPD) make limited use of palliative care, in part because the current models of palliative care do not address their key concerns. Our aim was to develop a tailored model of palliative care for patients with COPD and their family caregivers. Based on information gathered within a program of studies (qualitative research exploring experiences, a cohort study examining service use), an expert advisory committee evaluated and integrated data, developed responses, formulated principles to inform care, and made recommendations for practice. The informing studies were conducted in two Australian states: Victoria and South Australia. A series of principles underpinning the model were developed, including that it must be: (1) focused on patient and caregiver; (2) equitable, enabling access to components of palliative care for a group with significant needs; (3) accessible; and (4) less resource-intensive than expansion of usual palliative care service delivery. The recommended conceptual model was to have the following features: (a) entry to palliative care occurs routinely triggered by clinical transitions in care; (b) care is embedded in routine ambulatory respiratory care, ensuring that it is regarded as "usual" care by patients and clinicians alike; (c) the tasks include screening for physical and psychological symptoms, social and community support, provision of information, and discussions around goals and preferences for care; and (d) transition to usual palliative care services is facilitated as the patient nears death. Our proposed innovative and conceptual model for provision of palliative care requires future formal testing using rigorous mixed-methods approaches to determine if theoretical propositions translate into effectiveness, feasibility, and benefits (including economic benefits). There is reason to consider adaptation of the model for the palliative care of patients with

  14. Supportive Accountability: A Model for Providing Human Support to Enhance Adherence to eHealth Interventions

    Science.gov (United States)

    2011-01-01

    The effectiveness of and adherence to eHealth interventions is enhanced by human support. However, human support has largely not been manualized and has usually not been guided by clear models. The objective of this paper is to develop a clear theoretical model, based on relevant empirical literature, that can guide research into human support components of eHealth interventions. A review of the literature revealed little relevant information from clinical sciences. Applicable literature was drawn primarily from organizational psychology, motivation theory, and computer-mediated communication (CMC) research. We have developed a model, referred to as “Supportive Accountability.” We argue that human support increases adherence through accountability to a coach who is seen as trustworthy, benevolent, and having expertise. Accountability should involve clear, process-oriented expectations that the patient is involved in determining. Reciprocity in the relationship, through which the patient derives clear benefits, should be explicit. The effect of accountability may be moderated by patient motivation. The more intrinsically motivated patients are, the less support they likely require. The process of support is also mediated by the communications medium (eg, telephone, instant messaging, email). Different communications media each have their own potential benefits and disadvantages. We discuss the specific components of accountability, motivation, and CMC medium in detail. The proposed model is a first step toward understanding how human support enhances adherence to eHealth interventions. Each component of the proposed model is a testable hypothesis. As we develop viable human support models, these should be manualized to facilitate dissemination. PMID:21393123

  15. The Roy Adaptation Model: A Theoretical Framework for Nurses Providing Care to Individuals With Anorexia Nervosa.

    Science.gov (United States)

    Jennings, Karen M

    Using a nursing theoretical framework to understand, elucidate, and propose nursing research is fundamental to knowledge development. This article presents the Roy Adaptation Model as a theoretical framework to better understand individuals with anorexia nervosa during acute treatment, and the role of nursing assessments and interventions in the promotion of weight restoration. Nursing assessments and interventions situated within the Roy Adaptation Model take into consideration how weight restoration does not occur in isolation but rather reflects an adaptive process within external and internal environments, and has the potential for more holistic care.

  16. Uniform Estimate of the Finite-Time Ruin Probability for All Times in a Generalized Compound Renewal Risk Model

    Directory of Open Access Journals (Sweden)

    Qingwu Gao

    2012-01-01

    Full Text Available We discuss the uniformly asymptotic estimate of the finite-time ruin probability for all times in a generalized compound renewal risk model, where the interarrival times of successive accidents and all the claim sizes caused by an accident are two sequences of random variables following a wide dependence structure. This wide dependence structure allows random variables to be either negatively dependent or positively dependent.

  17. Transformation of technogenic compounds of Ni, Cu, Zn and Pb in different soil types in model experiment

    International Nuclear Information System (INIS)

    Ladonin, D.V.; Smirnova, M.S.; Karpukhin, M.M.; Plyaskina, O.V.

    2008-01-01

    In model experiment fractional distribution of Ni, Cu, Zn and Pb in soils artificially polluted with readily and sparingly soluble compounds (nitrates and oxides respectively) of these heavy metals was investigated. It is shown that heavy metals fractional distribution may strongly vary depending on the form in which the metal deposits in the soil. Transformation of heavy metals oxides is controlled by two main factors: solubility of an oxide and characteristics of reactions between dissolution products and the soil components

  18. The "P2P" Educational Model Providing Innovative Learning by Linking Technology, Business and Research

    Science.gov (United States)

    Dickinson, Paul Gordon

    2017-01-01

    This paper evaluates the effect and potential of a new educational learning model called Peer to Peer (P2P). The study was focused on Laurea, Hyvinkaa's Finland campus and its response to bridging the gap between traditional educational methods and working reality, where modern technology plays an important role. The study describes and evaluates…

  19. A Context-Aware Model to Provide Positioning in Disaster Relief Scenarios

    Directory of Open Access Journals (Sweden)

    Daniel Moreno

    2015-09-01

    Full Text Available The effectiveness of the work performed during disaster relief efforts is highly dependent on the coordination of activities conducted by the first responders deployed in the affected area. Such coordination, in turn, depends on an appropriate management of geo-referenced information. Therefore, enabling first responders to count on positioning capabilities during these activities is vital to increase the effectiveness of the response process. The positioning methods used in this scenario must assume a lack of infrastructure-based communication and electrical energy, which usually characterizes affected areas. Although positioning systems such as the Global Positioning System (GPS have been shown to be useful, we cannot assume that all devices deployed in the area (or most of them will have positioning capabilities by themselves. Typically, many first responders carry devices that are not capable of performing positioning on their own, but that require such a service. In order to help increase the positioning capability of first responders in disaster-affected areas, this paper presents a context-aware positioning model that allows mobile devices to estimate their position based on information gathered from their surroundings. The performance of the proposed model was evaluated using simulations, and the obtained results show that mobile devices without positioning capabilities were able to use the model to estimate their position. Moreover, the accuracy of the positioning model has been shown to be suitable for conducting most first response activities.

  20. The Strategic Thinking and Learning Community: An Innovative Model for Providing Academic Assistance

    Science.gov (United States)

    Commander, Nannette Evans; Valeri-Gold, Maria; Darnell, Kim

    2004-01-01

    Today, academic assistance efforts are frequently geared to all students, not just the underprepared, with study skills offered in various formats. In this article, the authors describe a learning community model with the theme, "Strategic Thinking and Learning" (STL). Results of data analysis indicate that participants of the STL…

  1. Models Provide Specificity: Testing a Proposed Mechanism of Visual Working Memory Capacity Development

    Science.gov (United States)

    Simmering, Vanessa R.; Patterson, Rebecca

    2012-01-01

    Numerous studies have established that visual working memory has a limited capacity that increases during childhood. However, debate continues over the source of capacity limits and its developmental increase. Simmering (2008) adapted a computational model of spatial cognitive development, the Dynamic Field Theory, to explain not only the source…

  2. The Evolution of Software Pricing: From Box Licenses to Application Service Provider Models.

    Science.gov (United States)

    Bontis, Nick; Chung, Honsan

    2000-01-01

    Describes three different pricing models for software. Findings of this case study support the proposition that software pricing is a complex and subjective process. The key determinant of alignment between vendor and user is the nature of value in the software to the buyer. This value proposition may range from increased cost reduction to…

  3. MODELING QUEUING SYSTEM OF INTERACTION BETWEEN TERMINAL DEVICES AND SERVICES PROVIDERS IN THE BANK

    Directory of Open Access Journals (Sweden)

    Ivan A. Mnatsakanyan

    2014-01-01

    Full Text Available The article focuses on the development of mathematical models and tools to optimize the system of queuing at the bank. The article discusses the mathematical aspects that will achieve redistribution of transaction flow, reduce the time of the request in the queue, increase the bank’s profit and gain competitive advantage.

  4. Can "Ubuntu" Provide a Model for Citizenship Education in African Democracies?

    Science.gov (United States)

    Enslin, Penny; Horsthemke, Kai

    2004-01-01

    Some proponents of Africanism argue that African traditional education and the principles of "ubuntu" should provide the framework for citizenship education. While conceding that understandable concerns lie behind defences of "ubuntu" as underpinning African democracy, we argue that the Africanist perspective faces various problems and makes…

  5. Chemical reaction networks as a model to describe UVC- and radiolytically-induced reactions of simple compounds.

    Science.gov (United States)

    Dondi, Daniele; Merli, Daniele; Albini, Angelo; Zeffiro, Alberto; Serpone, Nick

    2012-05-01

    When a chemical system is submitted to high energy sources (UV, ionizing radiation, plasma sparks, etc.), as is expected to be the case of prebiotic chemistry studies, a plethora of reactive intermediates could form. If oxygen is present in excess, carbon dioxide and water are the major products. More interesting is the case of reducing conditions where synthetic pathways are also possible. This article examines the theoretical modeling of such systems with random-generated chemical networks. Four types of random-generated chemical networks were considered that originated from a combination of two connection topologies (viz., Poisson and scale-free) with reversible and irreversible chemical reactions. The results were analyzed taking into account the number of the most abundant products required for reaching 50% of the total number of moles of compounds at equilibrium, as this may be related to an actual problem of complex mixture analysis. The model accounts for multi-component reaction systems with no a priori knowledge of reacting species and the intermediates involved if system components are sufficiently interconnected. The approach taken is relevant to an earlier study on reactions that may have occurred in prebiotic systems where only a few compounds were detected. A validation of the model was attained on the basis of results of UVC and radiolytic reactions of prebiotic mixtures of low molecular weight compounds likely present on the primeval Earth.

  6. Non-occlusive topical exposure of human skin in vitro as model for cytotoxicity testing of irritant compounds.

    Science.gov (United States)

    Lönnqvist, Susanna; Briheim, Kristina; Kratz, Gunnar

    2016-02-01

    Testing of irritant compounds has traditionally been performed on animals and human volunteers. Animal testing should always be restricted and for skin irritancy mice and rabbits hold poor predictive value for irritant potential in humans. Irritant testing on human volunteers is restricted by the duration subjects can be exposed, and by the subjectivity of interpreting the visual signs of skin irritation. We propose an irritant testing system using viable human full thickness skin with the loss of cell viability in the exposed skin area as end point measurement. Skin was exposed to sodium dodecyl sulfate (SDS) at 20% concentration by non-occluded topical exposure to establish a positive control response and subsequent test compounds were statistically compared with the 20% SDS response. Cell viability and metabolism were measured with 3-(4,5-dimethyl-thiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay. The model presents correlation between increased concentration of SDS and decreased viability of cells in the exposed skin area (R(2) = 0.76). We propose the model to be used for cytotoxicity testing of irritant compounds. With fully intact barrier function, the model comprises all cells present in the skin with quantifiable end point measurement.

  7. The anti-human trafficking collaboration model and serving victims: Providers' perspectives on the impact and experience.

    Science.gov (United States)

    Kim, Hea-Won; Park, Taekyung; Quiring, Stephanie; Barrett, Diana

    2018-01-01

    A coalition model is often used to serve victims of human trafficking but little is known about whether the model is adequately meeting the needs of the victims. The purpose of this study was to examine anti-human trafficking collaboration model in terms of its impact and the collaborative experience, including challenges and lessons learned from the service providers' perspective. Mixed methods study was conducted to evaluate the impact of a citywide anti-trafficking coalition model from the providers' perspectives. Web-based survey was administered with service providers (n = 32) and focus groups were conducted with Core Group members (n = 10). Providers reported the coalition model has made important impacts in the community by increasing coordination among the key agencies, law enforcement, and service providers and improving quality of service provision. Providers identified the improved and expanded partnerships among coalition members as the key contributing factor to the success of the coalition model. Several key strategies were suggested to improve the coalition model: improved referral tracking, key partner and protocol development, and information sharing.

  8. An agent-based simulation model of patient choice of health care providers in accountable care organizations.

    Science.gov (United States)

    Alibrahim, Abdullah; Wu, Shinyi

    2018-03-01

    Accountable care organizations (ACO) in the United States show promise in controlling health care costs while preserving patients' choice of providers. Understanding the effects of patient choice is critical in novel payment and delivery models like ACO that depend on continuity of care and accountability. The financial, utilization, and behavioral implications associated with a patient's decision to forego local health care providers for more distant ones to access higher quality care remain unknown. To study this question, we used an agent-based simulation model of a health care market composed of providers able to form ACO serving patients and embedded it in a conditional logit decision model to examine patients capable of choosing their care providers. This simulation focuses on Medicare beneficiaries and their congestive heart failure (CHF) outcomes. We place the patient agents in an ACO delivery system model in which provider agents decide if they remain in an ACO and perform a quality improving CHF disease management intervention. Illustrative results show that allowing patients to choose their providers reduces the yearly payment per CHF patient by $320, reduces mortality rates by 0.12 percentage points and hospitalization rates by 0.44 percentage points, and marginally increases provider participation in ACO. This study demonstrates a model capable of quantifying the effects of patient choice in a theoretical ACO system and provides a potential tool for policymakers to understand implications of patient choice and assess potential policy controls.

  9. Evaluation of the Percutaneous Absorption of Ketamine HCl, Gabapentin, Clonidine HCl, and Baclofen, in Compounded Transdermal Pain Formulations, Using the Franz Finite Dose Model.

    Science.gov (United States)

    Bassani, August S; Banov, Daniel

    2016-02-01

    This study evaluates the ability of four commonly used analgesics (ketamine HCl, gabapentin, clonidine HCl, and baclofen), when incorporated into two transdermal compounding bases, Lipoderm and Lipoderm ActiveMax, to penetrate human cadaver trunk skin in vitro, using the Franz finite dose model. In vitro experimental study. Methods. Ketamine HCl 5% w/w, gabapentin 10% w/w, clonidine HCl 0.2% w/w, and baclofen 2% w/w were compounded into two transdermal bases, Lipoderm and Lipoderm ActiveMax. Each compounded drug formulation was tested on skin from three different donors and three replicate skin sections per donor. The Franz finite dose model was used in this study to evaluate the percutaneous absorption and distribution of drugs within each formulation. Rapid penetration to peak flux was detected for gabapentin and baclofen at approximately 1 hour after application. Clonidine HCl also had a rapid penetration to peak flux occurring approximately 1 hour after application and had a secondary peak at approximately 40 hours. Ketamine HCl exhibited higher overall absorption rates than the other drugs, and peaked at 6–10 hours. Similar patterns of drug distribution within the skin were also observed using both transdermal bases. This study suggests that the combination of these 4 analgesic drugs can be successfully delivered transdermally, using either Lipoderm or Lipoderm ActiveMax. Compounded transdermal drug preparations may then provide physicians with an alternative to traditional oral pain management regimens that can be personalized to the specific patient with the potential for enhanced pain control.

  10. Using Model-Based System Engineering to Provide Artifacts for NASA Project Life-Cycle and Technical Reviews Presentation

    Science.gov (United States)

    Parrott, Edith L.; Weiland, Karen J.

    2017-01-01

    This is the presentation for the AIAA Space conference in September 2017. It highlights key information from Using Model-Based Systems Engineering to Provide Artifacts for NASA Project Life-cycle and Technical Reviews paper.

  11. Programming with models: modularity and abstraction provide powerful capabilities for systems biology.

    Science.gov (United States)

    Mallavarapu, Aneil; Thomson, Matthew; Ullian, Benjamin; Gunawardena, Jeremy

    2009-03-06

    Mathematical models are increasingly used to understand how phenotypes emerge from systems of molecular interactions. However, their current construction as monolithic sets of equations presents a fundamental barrier to progress. Overcoming this requires modularity, enabling sub-systems to be specified independently and combined incrementally, and abstraction, enabling generic properties of biological processes to be specified independently of specific instances. These, in turn, require models to be represented as programs rather than as datatypes. Programmable modularity and abstraction enables libraries of modules to be created, which can be instantiated and reused repeatedly in different contexts with different components. We have developed a computational infrastructure that accomplishes this. We show here why such capabilities are needed, what is required to implement them and what can be accomplished with them that could not be done previously.

  12. RN Diabetes Virtual Case Management: A New Model for Providing Chronic Care Management.

    Science.gov (United States)

    Brown, Nancy N; Carrara, Barbara E; Watts, Sharon A; Lucatorto, Michelle A

    2016-01-01

    The U.S. chronic disease health care system has substantial gaps in delivery of services. New models of care change traditional delivery of care and explore new settings for care. This article describes a new model of diabetes chronic care delivery: nurse-delivered care that includes protocol-based insulin titration and patient education delivered solely in a virtual environment. In phase 1, the clinical outcome of time to achievement of glycated hemoglobin (A(1C)) goals (P managed insulin titration protocol with individualized A(1C) goals had a significant (P Safety was demonstrated by the absence of hypoglycemia related to RN protocol adjustment. There were no admissions or emergency room (ER) visits for hypoglycemia. This study demonstrates safety and efficacy of RN virtual chronic disease management for an older population of patients with long-standing diabetes.

  13. Churn Forecasting Model for South African Pre-Paid Service Providers

    OpenAIRE

    Olusola Gbenga Olufemi; Trudie Strydom

    2018-01-01

    Telecommunication companies globally confront with rising problems of customer agitations. Inadequacy of telecoms’ rendered services, delivered products and many other causes, result to the difficult moments telecoms face. These problems have further degenerated to customers leaving from one network provider to the other, in quest for improved satisfaction. Churn is the term used to describe this customers’ resultant movement, due to agitation caused by inadequate operations. The Republic of ...

  14. Providing a New Model for Discovering Cloud Services Based on Ontology

    Directory of Open Access Journals (Sweden)

    B. Heydari

    2017-12-01

    Full Text Available Due to its efficient, flexible, and dynamic substructure in information technology and service quality parameters estimation, cloud computing has become one of the most important issues in computer world. Discovering cloud services has been posed as a fundamental issue in reaching out high efficiency. In order to do one’s own operations in cloud space, any user needs to request several various services either simultaneously or according to a working routine. These services can be presented by different cloud producers or different decision-making policies. Therefore, service management is one of the important and challenging issues in cloud computing. With the advent of semantic web and practical services accordingly in cloud computing space, access to different kinds of applications has become possible. Ontology is the core of semantic web and can be used to ease the process of discovering services. A new model based on ontology has been proposed in this paper. The results indicate that the proposed model has explored cloud services based on user search results in lesser time compared to other models.

  15. Model of a multiverse providing the dark energy of our universe

    Science.gov (United States)

    Rebhan, E.

    2017-09-01

    It is shown that the dark energy presently observed in our universe can be regarded as the energy of a scalar field driving an inflation-like expansion of a multiverse with ours being a subuniverse among other parallel universes. A simple model of this multiverse is elaborated: Assuming closed space geometry, the origin of the multiverse can be explained by quantum tunneling from nothing; subuniverses are supposed to emerge from local fluctuations of separate inflation fields. The standard concept of tunneling from nothing is extended to the effect that in addition to an inflationary scalar field, matter is also generated, and that the tunneling leads to an (unstable) equilibrium state. The cosmological principle is assumed to pertain from the origin of the multiverse until the first subuniverses emerge. With increasing age of the multiverse, its spatial curvature decays exponentially so fast that, due to sharing the same space, the flatness problem of our universe resolves by itself. The dark energy density imprinted by the multiverse on our universe is time-dependent, but such that the ratio w = ϱ/(c2p) of its mass density and pressure (times c2) is time-independent and assumes a value - 1 + 𝜖 with arbitrary 𝜖 > 0. 𝜖 can be chosen so small, that the dark energy model of this paper can be fitted to the current observational data as well as the cosmological constant model.

  16. Docosahexaenoic Acid (DHA) Provides Neuroprotection in Traumatic Brain Injury Models via Activating Nrf2-ARE Signaling.

    Science.gov (United States)

    Zhu, Wei; Ding, Yuexia; Kong, Wei; Li, Tuo; Chen, Hongguang

    2018-04-16

    In this study, we explored the neuroprotective effects of docosahexaenoic acid (DHA) in traumatic brain injury (TBI) models. In this study, we first confirmed that DHA was neuroprotective against TBI via the NSS test and Morris water maze experiment. Western blot was conducted to identify the expression of Bax, caspase-3, and Bcl-2. And the cell apoptosis of the TBI models was validated by TUNEL staining. Relationships between nuclear factor erythroid 2-related factor 2-antioxidant response element (Nrf2-ARE) pathway-related genes and DHA were explored by RT-PCR and Western blot. Rats of the DHA group performed remarkably better than those of the TBI group in both NSS test and water maze experiment. DHA conspicuously promoted the expression of Bcl-2 and diminished that of cleaved caspase-3 and Bax, indicating the anti-apoptotic role of DHA. Superoxide dismutase (SOD) activity and cortical malondialdehyde content, glutathione peroxidase (GPx) activity were renovated in rats receiving DHA treatment, implying that the neuroprotective influence of DHA was derived from lightening the oxidative stress caused by TBI. Moreover, immunofluorescence and Western blot experiments revealed that DHA facilitated the translocation of Nrf2 to the nucleus. DHA administration also notably increased the expression of the downstream factors NAD(P)H:quinone oxidoreductase (NQO-1) and heme oxygenase 1(HO-1). DHA exerted neuroprotective influence on the TBI models, potentially through activating the Nrf2- ARE pathway.

  17. Do NHS walk-in centres in England provide a model of integrated care?

    Directory of Open Access Journals (Sweden)

    C. Salisbury

    2003-08-01

    Full Text Available Purpose: To undertake a comprehensive evaluation of NHS walk-in centres against criteria of improved access, quality, user satisfaction and efficiency. Context: Forty NHS walk-in centres have been opened in England, as part of the UK governments agenda to modernise the NHS. They are intended to improve access to primary care, provide high quality treatment at convenient times, and reduce inappropriate demand on other NHS providers. Care is provided by nurses rather than doctors, using computerised algorithms, and nurses use protocols to supply treatments previously only available from doctors. Data sources: Several linked studies were conducted using different sources of data and methodologies. These included routinely collected data, site visits, patient interviews, a survey of users of walk-in centres, a study using simulated patients to assess quality of care, analysis of consultation rates in NHS services near to walk-in centres, and audit of compliance with protocols. Conclusion & discussion: The findings illustrate many of the issues described in a recent WHO reflective paper on Integrated Care, including tensions between professional judgement and use of protocols, problems with incompatible IT systems, balancing users' demands and needs, the importance of understanding health professionals' roles and issues of technical versus allocative efficiency.

  18. RESEARCH OF PROBLEMS OF DESIGN OF COMPLEX TECHNICAL PROVIDING AND THE GENERALIZED MODEL OF THEIR DECISION

    Directory of Open Access Journals (Sweden)

    A. V. Skrypnikov

    2015-01-01

    Full Text Available Summary. In this work the general ideas of a method of V. I. Skurikhin taking into account the specified features develop and questions of the analysis and synthesis of a complex of technical means, with finishing them to the level suitable for use in engineering practice of design of information management systems are in more detail considered. In work the general system approach to the solution of questions of a choice of technical means of the information management system is created, the general technique of the sys tem analysis and synthesis of a complex of the technical means and its subsystems providing achievement of extreme value of criterion of efficiency of functioning of a technical complex of the information management system is developed. The main attention is paid to the applied party of system researches of complex technical providing, in particular, to definition of criteria of quality of functioning of a technical complex, development of methods of the analysis of information base of the information management system and definition of requirements to technical means, and also methods of structural synthesis of the main subsystems of complex technical providing. Thus, the purpose is research on the basis of system approach of complex technical providing the information management system and development of a number of methods of the analysis and the synthesis of complex technical providing suitable for use in engineering practice of design of systems. The well-known paradox of development of management information consists of that parameters of the system, and consequently, and requirements to the complex hardware, can not be strictly reasonable to development of algorithms and programs, and vice versa. The possible method of overcoming of these difficulties is prognostication of structure and parameters of complex hardware for certain management informations on the early stages of development, with subsequent clarification and

  19. Fully in Silico Calibration of Empirical Predictive Models for Environmental Fate Properties of Novel Munitions Compounds

    Science.gov (United States)

    2016-04-01

    constants using several IMC related aromatic amines. To develop QSARs with these data, many possible descriptors were evaluated , ranging from simple to...converted to approximate half-lives to give. The blue symbols are experimental data, obtained with IMC related amino compounds...calibrated “in silico” that predict the hydrolysis behavior of the diverse range of energetic NACs. However, new experimental and computational

  20. Characterization of volatile compounds produced by Lactobacillus helveticus strains in a hard cheese model.

    Science.gov (United States)

    Cuffia, Facundo; Bergamini, Carina V; Wolf, Irma V; Hynes, Erica R; Perotti, María C

    2018-01-01

    Starter cultures of Lactobacillus helveticus used in hard cooked cheeses play an important role in flavor development. In this work, we studied the capacity of three strains of L. helveticus, two autochthonous (Lh138 and Lh209) and one commercial (LhB02), to grow and to produce volatile compounds in a hard cheese extract. Bacterial counts, pH, profiles of organic acids, carbohydrates, and volatile compounds were analyzed during incubation of extracts for 14 days at 37 ℃. Lactobacilli populations were maintained at 10 6 CFU ml -1 for Lh138, while decreases of approx. 2 log orders were found for LhB02 and Lh209. Both Lh209 and LhB02 slightly increased the acetic acid content whereas mild increase in lactic acid was produced by Lh138. The patterns of volatiles were dependent on the strain which reflect their distinct enzymatic machineries: LhB02 and Lh209 produced a greater diversity of compounds, while Lh138 was the least producer strain. Extracts inoculated with LhB02 and Lh 209 were characterized by ketones, esters, alcohols, aldehydes, and acids, whereas in the extracts with Lh138 the main compounds belonged to aromatic, aldehydes, and ketones groups. Therefore, Lh209 and LhB02 could represent the best cheese starters to improve and intensify the flavor, and even a starter composed by combinations of LhB02 or Lh209 with Lh138 could also be a strategy to diversify cheese flavor.

  1. An artificial pancreas provided a novel model of blood glucose level variability in beagles.

    Science.gov (United States)

    Munekage, Masaya; Yatabe, Tomoaki; Kitagawa, Hiroyuki; Takezaki, Yuka; Tamura, Takahiko; Namikawa, Tsutomu; Hanazaki, Kazuhiro

    2015-12-01

    Although the effects on prognosis of blood glucose level variability have gained increasing attention, it is unclear whether blood glucose level variability itself or the manifestation of pathological conditions that worsen prognosis. Then, previous reports have not been published on variability models of perioperative blood glucose levels. The aim of this study is to establish a novel variability model of blood glucose concentration using an artificial pancreas. We maintained six healthy, male beagles. After anesthesia induction, a 20-G venous catheter was inserted in the right femoral vein and an artificial pancreas (STG-22, Nikkiso Co. Ltd., Tokyo, Japan) was connected for continuous blood glucose monitoring and glucose management. After achieving muscle relaxation, total pancreatectomy was performed. After 1 h of stabilization, automatic blood glucose control was initiated using the artificial pancreas. Blood glucose level varied for 8 h, alternating between the target blood glucose values of 170 and 70 mg/dL. Eight hours later, the experiment was concluded. Total pancreatectomy was performed for 62 ± 13 min. Blood glucose swings were achieved 9.8 ± 2.3 times. The average blood glucose level was 128.1 ± 5.1 mg/dL with an SD of 44.6 ± 3.9 mg/dL. The potassium levels after stabilization and at the end of the experiment were 3.5 ± 0.3 and 3.1 ± 0.5 mmol/L, respectively. In conclusion, the results of the present study demonstrated that an artificial pancreas contributed to the establishment of a novel variability model of blood glucose levels in beagles.

  2. The Compound DGL/Erlang Distribution in the Collective Risk Model || La distribución compuesta DGL/Erlang en el modelo de riesgo colectivo

    Directory of Open Access Journals (Sweden)

    Gómez Déniz, Emilio

    2013-01-01

    Full Text Available In this paper the analysis of the collective risk model assuming Erlang loss, when the claim frequency follows the discrete generalized Lindley distribution, is considered. After providing some new results of this discrete model, analytical expressions for the aggregate claim size distribution in general insurance in the case that the discrete generalized Lindley distribution is assumed as the primary distribution while claim size, the secondary distribution, is modeled using an Erlang(r distribution (r = 1; 2. Comparisons with the compound Poisson and compound negative binomial are developed to explain the viability of the new compound model in two examples in automobile insurance. || En este artículo se analiza el modelo de riesgo colectivo asumiendo que la cantidad individual reclamada sigue una función de densidad Erlang y el número de reclamaciones es una variable aleatoria cuya función masa de probabilidad es la generalizada discreta Lindley. En la primera parte de este trabajo se presentan nuevas propiedades de esta distribución discreta; seguidamente, se calculan expresiones analíticas para la cantidad total reclamada en seguros generales cuando la distribución primaria es la generalizada discreta Lindley, asumiendo la densidad Erlang(r (r = 1; 2 como distribución secundaria. En la ilustración numérica, el nuevo modelo expuesto en este artículo se compara con los modelos compuestos Poisson y Binomial Negativa en dos ejemplos, en el contexto de seguros de automóviles, para mostrar su efectividad.

  3. User modeling and adaptation for daily routines providing assistance to people with special needs

    CERN Document Server

    Martín, Estefanía; Carro, Rosa M

    2013-01-01

    User Modeling and Adaptation for Daily Routines is motivated by the need to bring attention to how people with special needs can benefit from adaptive methods and techniques in their everyday lives. Assistive technologies, adaptive systems and context-aware applications are three well-established research fields. There is, in fact, a vast amount of literature that covers HCI-related issues in each area separately. However, the contributions in the intersection of these areas have been less visible, despite the fact that such synergies may have a great impact on improving daily living.Presentin

  4. fiReproxies: A computational model providing insight into heat-affected archaeological lithic assemblages.

    Science.gov (United States)

    Sorensen, Andrew C; Scherjon, Fulco

    2018-01-01

    Evidence for fire use becomes increasingly sparse the further back in time one looks. This is especially true for Palaeolithic assemblages. Primary evidence of fire use in the form of hearth features tends to give way to clusters or sparse scatters of more durable heated stone fragments. In the absence of intact fireplaces, these thermally altered lithic remains have been used as a proxy for discerning relative degrees of fire use between archaeological layers and deposits. While previous experimental studies have demonstrated the physical effects of heat on stony artefacts, the mechanisms influencing the proportion of fire proxy evidence within archaeological layers remain understudied. This fundamental study is the first to apply a computer-based model (fiReproxies) in an attempt to simulate and quantify the complex interplay of factors that ultimately determine when and in what proportions lithic artefacts are heated by (anthropogenic) fires. As an illustrative example, we apply our model to two hypothetical archaeological layers that reflect glacial and interglacial conditions during the late Middle Palaeolithic within a generic simulated cave site to demonstrate how different environmental, behavioural and depositional factors like site surface area, sedimentation rate, occupation frequency, and fire size and intensity can, independently or together, significantly influence the visibility of archaeological fire signals.

  5. Remote sensing and modeling. A tool to provide the spatial information for biomass production potential

    Energy Technology Data Exchange (ETDEWEB)

    Guenther, K.P.; Wisskirchen, K.; Schroedter-Homscheidt, M. [DLR, Wessling (Germany). German Remote Sensing Data Center; Borg, E.; Fichtelmann, B. [DLR, Neustrelitz (Germany). German Remote Sensing Data Center

    2006-07-01

    Earth observation from space has been successfully demonstrated over a wide range of monitoring activities, mostly with the aim of measuring the spatial and temporal distribution of biophysical and geophysical parameters as e.g. the Normalized Difference Vegetation Index (NDVI), the land surface temperature (LST) or the land use classification (LCC). With the growing need for more reliable information of global biomass activity in the frame of climate change, the identification and quantification of carbon sinks and sources got of importance. The goal of our activities is to use time series of remote sensing data and carbon modeling to assess the biomass of large regions. Future activities will be discussed as reprocessing of archived time series (e.g. 30 years) of remote sensing data, which will be used as input to biomass modeling, improving the spatial resolution of local, historic land use maps by processing archived Landsat data (30m), using an innovative classification processor for deriving actual multi-temporal land use maps based MERIS data (300m) and delivering a biomass equivalent indicator as productivity indicator. (orig.)

  6. Penerapan Model Multidimensional Scaling dalam Pemetaan Brand Positioning Internet Service Provider

    Directory of Open Access Journals (Sweden)

    Robertus Tang Herman

    2010-03-01

    Full Text Available In this high-tech era, there have been tremendous advances in tech-based products and services. Internet is one of them that have widened the world’s eyes to a new borderless marketplace. High competition among internet service providers has pushed companies to create competitive advantage and brilliant marketing strategies. They undertake positioning mapping to describe product or service’s positioning amongst many competitors. The right positioning strategy becomes a powerful weapon to win in the battle. This research is designed to create positioning mapping based on perceptual mapping. The researcher uses Multidimensional Scaling and image mapping to achieve this research goal. Sampling is using non-probability sampling in Jakarta. Based on non-attribute approach, the research findings show that there is similarity between two different brands. Thus, both brands are competing against one another. On the other hand, CBN and Netzap provider reflect some differences to others. And some brands require some improvements in terms of network reliability.

  7. Analysis of the reactivity of sulphur compounds in petroleum cuts: kinetics and modelling of hydro-treating; Analyse de la reactivite des composes soufres dans les coupes petrolieres: cinetique et modelisation de l'hydrotraitement

    Energy Technology Data Exchange (ETDEWEB)

    Lopez Garcia, C

    2000-12-01

    The study of the hydro-treating of middle distillates comprised the following steps: - Identification and reactivity study of the sulphur compounds present in these petroleum cuts; - Modelling of the process by a chemical kinetic approach. The hydro-treating of middle distillates is a refining process that allows elimination of organic compounds containing sulphur, nitrogen, oxygen and metals. The process also hydrogenates the aromatic compounds providing improved cetane index gas-oils while respecting the regulations that severely limit the content of sulphur compounds. The extension and the improvement of a kinetic model for the hydro-treating of LCO gas-oils (light cycle oil gas-oils) are presented in this work. In order to improve the hydro-desulfurization model predictions, a detailed identification of the sulphur compounds contained in LCO gas-oils was carried out using gas chromatography with a sulphur chemiluminescence detector (GC-SCD). The most refractory sulphur compounds (alkyl-di-benzothiophenes) were identified and lumped into different families. Based on a lumped reaction scheme with a Langmuir-Hinshelwood representation, the model takes into account the influence of temperature, total pressure and hydrogen sulphide partial pressure on the reaction rates for hydro-desulfurization, hydro-denitrogenation and hydro-de-aromatization. The model parameter estimation was based on experiments that were carried out on a micro-pilot unit using an industrial sulfided NiMo/Al{sub 2}O{sub 3} catalyst and LCO feedstocks. The analytical study of the sulphur compounds was also extended to the case of straight run gas-oils (SR). For these feedstocks, a method using high-resolution mass spectrometry coupled with gas chromatography (GC-HRMS) was developed. In this way, the kinetic model can now be extended for the SR gas-oil hydro-treating or for LCO-SR mixtures. (author)

  8. Analysis of the reactivity of sulphur compounds in petroleum cuts: kinetics and modelling of hydro-treating; Analyse de la reactivite des composes soufres dans les coupes petrolieres: cinetique et modelisation de l'hydrotraitement

    Energy Technology Data Exchange (ETDEWEB)

    Lopez Garcia, C.

    2000-12-01

    The study of the hydro-treating of middle distillates comprised the following steps: - Identification and reactivity study of the sulphur compounds present in these petroleum cuts; - Modelling of the process by a chemical kinetic approach. The hydro-treating of middle distillates is a refining process that allows elimination of organic compounds containing sulphur, nitrogen, oxygen and metals. The process also hydrogenates the aromatic compounds providing improved cetane index gas-oils while respecting the regulations that severely limit the content of sulphur compounds. The extension and the improvement of a kinetic model for the hydro-treating of LCO gas-oils (light cycle oil gas-oils) are presented in this work. In order to improve the hydro-desulfurization model predictions, a detailed identification of the sulphur compounds contained in LCO gas-oils was carried out using gas chromatography with a sulphur chemiluminescence detector (GC-SCD). The most refractory sulphur compounds (alkyl-di-benzothiophenes) were identified and lumped into different families. Based on a lumped reaction scheme with a Langmuir-Hinshelwood representation, the model takes into account the influence of temperature, total pressure and hydrogen sulphide partial pressure on the reaction rates for hydro-desulfurization, hydro-denitrogenation and hydro-de-aromatization. The model parameter estimation was based on experiments that were carried out on a micro-pilot unit using an industrial sulfided NiMo/Al{sub 2}O{sub 3} catalyst and LCO feedstocks. The analytical study of the sulphur compounds was also extended to the case of straight run gas-oils (SR). For these feedstocks, a method using high-resolution mass spectrometry coupled with gas chromatography (GC-HRMS) was developed. In this way, the kinetic model can now be extended for the SR gas-oil hydro-treating or for LCO-SR mixtures. (author)

  9. Formation of emerging DBPs from the chlorination and chloramination of seawater algal organic matter and related model compounds

    KAUST Repository

    Nihemaiti, Maolida

    2014-05-01

    Limited studies focused on reactions occurring during disinfection and oxidation processes of seawater. The aim of this work was to investigate disinfection by-products (DBPs) formation from the chlorination and chloramination of seawater algal organic matter and related model compounds. Simulated algal blooms directly growing in Red Sea, red tide samples collected during an algal bloom event and Hymenomonas sp. monoculture were studied as algal organic matter sources. Experiments were conducted in synthetic seawater containing bromide ion. A variety of DBPs was formed from the chlorination and chloramination of algal organic matter. Brominated DBPs (bromoform, DBAA, DBAN and DBAcAm) were the dominant species. Iodinated DBPs (CIAcAm and iodinated THMs) were detected, which are known to be highly toxic compared to their chlorinated or brominated analogues. Algal organic matter was found to incorporate important precursors of nitrogenous DBPs (N-DBPs), which have been reported to be more toxic than regulated THMs and HAAs. Isotopically-labeled monochloramine (15N- NH2Cl) was used in order to investigate the nitrogen source in N-DBPs. High formation of N-DBPs was found from Hymenomonas sp. sample in exponential growth phase, which was enriched in nitrogen-containing organic compounds. High inorganic nitrogen incorporation was found from the algal samples enriched in humic-like compounds. HAcAms formation was studied from chlorination and chloramination of amino acids. Asparagine, aspartic acid and other amino acids with an aromatic structure were found to be important precursors of HAcAms and DCAN. Factors affecting HAcAms formation (Cl2/ amino acid molar ratio and pH) were evaluated. Studies on the formation kinetics of DCAcAm and DCAN from asparagine suggested a rapid formation of DCAcAm from organic nitrogen (amide group) and a slower incorporation of inorganic nitrogen coming from monochloramine to form DCAN. High amounts of DCAN and DCAcAm were detected from the

  10. JSBML 1.0: providing a smorgasbord of options to encode systems biology models

    DEFF Research Database (Denmark)

    Rodriguez, Nicolas; Thomas, Alex; Watanabe, Leandro

    2015-01-01

    JSBML, the official pure Java programming library for the Systems Biology Markup Language (SBML) format, has evolved with the advent of different modeling formalisms in systems biology and their ability to be exchanged and represented via extensions of SBML. JSBML has matured into a major, active...... open-source project with contributions from a growing, international team of developers who not only maintain compatibility with SBML, but also drive steady improvements to the Java interface and promote ease-of-use with end users. Source code, binaries and documentation for JSBML can be freely...... obtained under the terms of the LGPL 2.1 from the website http://sbml.org/Software/JSBML. More information about JSBML can be found in the user guide at http://sbml.org/Software/JSBML/docs/. jsbml-development@googlegroups.com or andraeger@eng.ucsd.edu Supplementary data are available at Bioinformatics...

  11. Dynamic modeling and hierarchical compound control of a novel 2-DOF flexible parallel manipulator with multiple actuation modes

    Science.gov (United States)

    Liang, Dong; Song, Yimin; Sun, Tao; Jin, Xueying

    2018-03-01

    This paper addresses the problem of rigid-flexible coupling dynamic modeling and active control of a novel flexible parallel manipulator (PM) with multiple actuation modes. Firstly, based on the flexible multi-body dynamics theory, the rigid-flexible coupling dynamic model (RFDM) of system is developed by virtue of the augmented Lagrangian multipliers approach. For completeness, the mathematical models of permanent magnet synchronous motor (PMSM) and piezoelectric transducer (PZT) are further established and integrated with the RFDM of mechanical system to formulate the electromechanical coupling dynamic model (ECDM). To achieve the trajectory tracking and vibration suppression, a hierarchical compound control strategy is presented. Within this control strategy, the proportional-differential (PD) feedback controller is employed to realize the trajectory tracking of end-effector, while the strain and strain rate feedback (SSRF) controller is developed to restrain the vibration of the flexible links using PZT. Furthermore, the stability of the control algorithm is demonstrated based on the Lyapunov stability theory. Finally, two simulation case studies are performed to illustrate the effectiveness of the proposed approach. The results indicate that, under the redundant actuation mode, the hierarchical compound control strategy can guarantee the flexible PM achieves singularity-free motion and vibration attenuation within task workspace simultaneously. The systematic methodology proposed in this study can be conveniently extended for the dynamic modeling and efficient controller design of other flexible PMs, especially the emerging ones with multiple actuation modes.

  12. Pharmacological targeting of GSK-3 and NRF2 provides neuroprotection in a preclinical model of tauopathy

    Directory of Open Access Journals (Sweden)

    Antonio Cuadrado

    2018-04-01

    Full Text Available Tauopathies are a group of neurodegenerative disorders where TAU protein is presented as aggregates or is abnormally phosphorylated, leading to alterations of axonal transport, neuronal death and neuroinflammation. Currently, there is no treatment to slow progression of these diseases. Here, we have investigated whether dimethyl fumarate (DMF, an inducer of the transcription factor NRF2, could mitigate tauopathy in a mouse model. The signaling pathways modulated by DMF were also studied in mouse embryonic fibroblast (MEFs from wild type or KEAP1-deficient mice. The effect of DMF on neurodegeneration, astrocyte and microglial activation was examined in Nrf2+/+ and Nrf2−/− mice stereotaxically injected in the right hippocampus with an adeno-associated vector expressing human TAUP301L and treated daily with DMF (100 mg/kg, i.g during three weeks. DMF induces the NRF2 transcriptional through a mechanism that involves KEAP1 but also PI3K/AKT/GSK-3-dependent pathways. DMF modulates GSK-3β activity in mouse hippocampi. Furthermore, DMF modulates TAU phosphorylation, neuronal impairment measured by calbindin-D28K and BDNF expression, and inflammatory processes involved in astrogliosis, microgliosis and pro-inflammatory cytokines production. This study reveals neuroprotective effects of DMF beyond disruption of the KEAP1/NRF2 axis by inhibiting GSK3 in a mouse model of tauopathy. Our results support repurposing of this drug for treatment of these diseases. Keywords: DMF, Inflammation, Neurodegeneration, NRF2, Oxidative stress, TAU/ GSK-3

  13. Effect of chemical degradation on fluxes of reactive compounds – a study with a stochastic Lagrangian transport model

    Directory of Open Access Journals (Sweden)

    J. Rinne

    2012-06-01

    Full Text Available In the analyses of VOC fluxes measured above plant canopies, one usually assumes the flux above canopy to equal the exchange at the surface. Thus one assumes the chemical degradation to be much slower than the turbulent transport. We used a stochastic Lagrangian transport model in which the chemical degradation was described as first order decay in order to study the effect of the chemical degradation on above canopy fluxes of chemically reactive species. With the model we explored the sensitivity of the ratio of the above canopy flux to the surface emission on several parameters such as chemical lifetime of the compound, friction velocity, stability, and canopy density. Our results show that friction velocity and chemical lifetime affected the loss during transport the most. The canopy density had a significant effect if the chemically reactive compound was emitted from the forest floor. We used the results of the simulations together with oxidant data measured during HUMPPA-COPEC-2010 campaign at a Scots pine site to estimate the effect of the chemistry on fluxes of three typical biogenic VOCs, isoprene, α-pinene, and β-caryophyllene. Of these, the chemical degradation had a major effect on the fluxes of the most reactive species β-caryophyllene, while the fluxes of α-pinene were affected during nighttime. For these two compounds representing the mono- and sesquiterpenes groups, the effect of chemical degradation had also a significant diurnal cycle with the highest chemical loss at night. The different day and night time loss terms need to be accounted for, when measured fluxes of reactive compounds are used to reveal relations between primary emission and environmental parameters.

  14. Urinary volatile compounds as biomarkers for lung cancer: a proof of principle study using odor signatures in mouse models of lung cancer.

    Directory of Open Access Journals (Sweden)

    Koichi Matsumura

    2010-01-01

    Full Text Available A potential strategy for diagnosing lung cancer, the leading cause of cancer-related death, is to identify metabolic signatures (biomarkers of the disease. Although data supports the hypothesis that volatile compounds can be detected in the breath of lung cancer patients by the sense of smell or through bioanalytical techniques, analysis of breath samples is cumbersome and technically challenging, thus limiting its applicability. The hypothesis explored here is that variations in small molecular weight volatile organic compounds ("odorants" in urine could be used as biomarkers for lung cancer. To demonstrate the presence and chemical structures of volatile biomarkers, we studied mouse olfactory-guided behavior and metabolomics of volatile constituents of urine. Sensor mice could be trained to discriminate between odors of mice with and without experimental tumors demonstrating that volatile odorants are sufficient to identify tumor-bearing mice. Consistent with this result, chemical analyses of urinary volatiles demonstrated that the amounts of several compounds were dramatically different between tumor and control mice. Using principal component analysis and supervised machine-learning, we accurately discriminated between tumor and control groups, a result that was cross validated with novel test groups. Although there were shared differences between experimental and control animals in the two tumor models, we also found chemical differences between these models, demonstrating tumor-based specificity. The success of these studies provides a novel proof-of-principle demonstration of lung tumor diagnosis through urinary volatile odorants. This work should provide an impetus for similar searches for volatile diagnostic biomarkers in the urine of human lung cancer patients.

  15. Blood-brain barrier alterations provide evidence of subacute diaschisis in an ischemic stroke rat model.

    Directory of Open Access Journals (Sweden)

    Svitlana Garbuzova-Davis

    Full Text Available Comprehensive stroke studies reveal diaschisis, a loss of function due to pathological deficits in brain areas remote from initial ischemic lesion. However, blood-brain barrier (BBB competence in subacute diaschisis is uncertain. The present study investigated subacute diaschisis in a focal ischemic stroke rat model. Specific focuses were BBB integrity and related pathogenic processes in contralateral brain areas.In ipsilateral hemisphere 7 days after transient middle cerebral artery occlusion (tMCAO, significant BBB alterations characterized by large Evans Blue (EB parenchymal extravasation, autophagosome accumulation, increased reactive astrocytes and activated microglia, demyelinization, and neuronal damage were detected in the striatum, motor and somatosensory cortices. Vascular damage identified by ultrastuctural and immunohistochemical analyses also occurred in the contralateral hemisphere. In contralateral striatum and motor cortex, major ultrastructural BBB changes included: swollen and vacuolated endothelial cells containing numerous autophagosomes, pericyte degeneration, and perivascular edema. Additionally, prominent EB extravasation, increased endothelial autophagosome formation, rampant astrogliosis, activated microglia, widespread neuronal pyknosis and decreased myelin were observed in contralateral striatum, and motor and somatosensory cortices.These results demonstrate focal ischemic stroke-induced pathological disturbances in ipsilateral, as well as in contralateral brain areas, which were shown to be closely associated with BBB breakdown in remote brain microvessels and endothelial autophagosome accumulation. This microvascular damage in subacute phase likely revealed ischemic diaschisis and should be considered in development of treatment strategies for stroke.

  16. Assistance dogs provide a useful behavioral model to enrich communicative skills of assistance robots.

    Science.gov (United States)

    Gácsi, Márta; Szakadát, Sára; Miklósi, Adám

    2013-01-01

    These studies are part of a project aiming to reveal relevant aspects of human-dog interactions, which could serve as a model to design successful human-robot interactions. Presently there are no successfully commercialized assistance robots, however, assistance dogs work efficiently as partners for persons with disabilities. In Study 1, we analyzed the cooperation of 32 assistance dog-owner dyads performing a carrying task. We revealed typical behavior sequences and also differences depending on the dyads' experiences and on whether the owner was a wheelchair user. In Study 2, we investigated dogs' responses to unforeseen difficulties during a retrieving task in two contexts. Dogs displayed specific communicative and displacement behaviors, and a strong commitment to execute the insoluble task. Questionnaire data from Study 3 confirmed that these behaviors could successfully attenuate owners' disappointment. Although owners anticipated the technical competence of future assistance robots to be moderate/high, they could not imagine robots as emotional companions, which negatively affected their acceptance ratings of future robotic assistants. We propose that assistance dogs' cooperative behaviors and problem solving strategies should inspire the development of the relevant functions and social behaviors of assistance robots with limited manual and verbal skills.

  17. Electron scattering data as the basis for kinetic models -- what can we realistically provide, and how?

    Science.gov (United States)

    Buckman, Stephen

    2009-10-01

    It is unlikely that anyone would dispute the important role that the availability of accurate data can play in the modeling and simulation of low temperature plasmas. Fundamental measurements of collision processes, from the relatively simple (eg. elastic scattering) to the complex (eg. molecular dissociation) are critical to developing an understanding of discharge and plasma behaviour. While there has been a healthy relationship between the data users and data gatherers at meetings such as GEC for many years, there are often misunderstandings about the capabilities that reside in each of these areas, and how best to maintain and strengthen the communication between them. This paper will attempt to summarise those electron-driven processes that are accessible, in a quantitative sense, in modern scattering experiments. Advances in treating reactive and excited species will also be discussed, as will the potential to push our measurement technologies further. An inescapable conclusion is that the collision community can best contribute through a strategic alliance between experiment and theory. Theory should be benchmarked against experiment for those processes and targets that are accessible, and used wisely for those processes where experiment cannot contribute.

  18. Directed evolution of a model primordial enzyme provides insights into the development of the genetic code.

    Directory of Open Access Journals (Sweden)

    Manuel M Müller

    Full Text Available The contemporary proteinogenic repertoire contains 20 amino acids with diverse functional groups and side chain geometries. Primordial proteins, in contrast, were presumably constructed from a subset of these building blocks. Subsequent expansion of the proteinogenic alphabet would have enhanced their capabilities, fostering the metabolic prowess and organismal fitness of early living systems. While the addition of amino acids bearing innovative functional groups directly enhances the chemical repertoire of proteomes, the inclusion of chemically redundant monomers is difficult to rationalize. Here, we studied how a simplified chorismate mutase evolves upon expanding its amino acid alphabet from nine to potentially 20 letters. Continuous evolution provided an enhanced enzyme variant that has only two point mutations, both of which extend the alphabet and jointly improve protein stability by >4 kcal/mol and catalytic activity tenfold. The same, seemingly innocuous substitutions (Ile→Thr, Leu→Val occurred in several independent evolutionary trajectories. The increase in fitness they confer indicates that building blocks with very similar side chain structures are highly beneficial for fine-tuning protein structure and function.

  19. Extensive Evaluation of the Conductor-like Screening Model for Real Solvents Method in Predicting Liquid-Liquid Equilibria in Ternary Systems of Ionic Liquids with Molecular Compounds.

    Science.gov (United States)

    Paduszyński, Kamil

    2018-04-12

    A conductor-like screening model for real solvents (COSMO-RS) is nowadays one of the most popular and commonly applied tools for the estimation of thermodynamic properties of complex fluids. The goal of this work is to provide a comprehensive review and analysis of the performance of this approach in calculating liquid-liquid equilibrium (LLE) phase diagrams in ternary systems composed of ionic liquid and two molecular compounds belonging to diverse families of chemicals (alkanes, aromatics, S/N-compounds, alcohols, ketones, ethers, carboxylic acid, esters, and water). The predictions are presented for extensive experimental database, including 930 LLE data sets and more than 9000 data points (LLE tie lines) reported for 779 unique ternary mixtures. An impact of the type of molecular binary subsystem on the accuracy of predictions is demonstrated and discussed on the basis of representative examples. The model's capability of capturing qualitative trends in the LLE distribution ratio and selectivity is also checked for a number of structural effects. Comparative analysis of two levels of quantum chemical theory (BP-TZVP-COSMO vs BP-TZVPD-FINE) for the input molecular data for COSMO-RS is presented. Finally, some general recommendations for the applicability of the model are indicated based on the analysis of the global performance as well as on the results obtained for systems relevant from the point of view of important separation problems.

  20. Formation of radical anions of radiosensitizers and related model compounds via electrospray ionization

    DEFF Research Database (Denmark)

    Feketeová, Linda; Albright, Abigail L; Sørensen, Brita Singers

    2014-01-01

    Radiosensitizers are used in radiotherapy to enhance tumour control of radioresistant hypoxic tumours. While the detailed mechanism of radiosensitization is still unknown, the formation of radical anions is believed to be a key step. Thus understanding the ionization reactions of radiosensitizers......, misonidazole and related compounds using a hybrid linear ion trap – Fourier Transform Ion Cyclotron Resonance mass spectrometer (Finnigan-LTQ-FT). A key finding is that negative electrospray ionization of these radiosensitizers leads to the formation of radical anions, allowing their fragmentation reactions...

  1. TFP5/TP5 peptide provides neuroprotection in the MPTP model of Parkinson′s disease

    Directory of Open Access Journals (Sweden)

    B K Binukumar

    2016-01-01

    Full Text Available Cyclin-dependent kinase 5 (Cdk5 is a member of the serine-threonine kinase family of cyclin-dependent kinases. Cdk5 is critical to normal mammalian nervous system development and plays important regulatory roles in multiple cellular functions. Recent evidence indicates that Cdk5 is inappropriately activated in several neurodegenerative conditions, including Parkinson′s disease (PD. PD is a chronic neurodegenerative disorder characterized by the loss of dopamine neurons in the substantia nigra, decreased striatal dopamine levels, and consequent extrapyramidal motor dysfunction. During neurotoxicity, p35 is cleaved to form p25. Binding of p25 with Cdk5 leads deregulation of Cdk5 resulting in number of neurodegenerative pathologies. To date, strategies to specifically inhibit Cdk5 hyperactivity have not been successful without affecting normal Cdk5 activity. Here we show that inhibition of p25/Cdk5 hyperactivation through TFP5/TP5, truncated 24-aa peptide derived from the Cdk5 activator p35 rescues nigrostriatal dopaminergic neurodegeneration induced by 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP/MPP + in a mouse model of PD. TP5 peptide treatment also blocked dopamine depletion in the striatum and improved gait dysfunction after MPTP administration. The neuroprotective effect of TFP5/TP5 peptide is also associated with marked reduction in neuroinflammation and apoptosis. Here we show inhibition of Cdk5/p25-hyperactivation by TFP5/TP5 peptide, which identifies Cdk5/p25 as a potential therapeutic target to reduce neurodegeneration in PD.

  2. TELMISARATAN PROVIDES BETTER RENAL PROTECTION THAN VALSARTAN IN A RAT MODEL OF METABOLIC SYNDROME

    Science.gov (United States)

    Khan, Abdul Hye; Imig, John D.

    2013-01-01

    BACKGROUND Angiotension receptor blockers (ARB), telmisartan and valsartan were compared for renal protection in spontaneously hypertensive rats (SHR) fed high fat diet. We hypothesized that in cardiometabolic syndrome, telmisartan an ARB with PPAR-γ activity will offer better renal protection. METHODS SHR were fed either normal (SHR-NF, 7% fat) or high fat (SHR-HF, 36% fat) diet and treated with an ARB for 10 weeks. RESULTS Blood pressure was similar between SHR-NF (190±3 mmHg) and SHR-HF (192±4 mmHg) at the end of the 10 week period. Telmisartan and valsartan decreased blood pressure to similar extents in SHR-NF and SHR-HF groups. Body weight was significantly higher in SHR-HF (368±5g) compared to SHR-NF (328±7g). Telmisartan but not valsartan significantly reduced the body weight gain in SHR-HF. Telmisartan was also more effective than valsartan in improving glycemic and lipid status in SHR-HF. Monocyte chemoattractant protein-1 (MCP-1), an inflammatory marker, was higher in SHR-HF (24±2 ng/d) compared to SHR-NF (14±5 ng/d). Telmisartan reduced MCP-1 excretion in both SHR-HF and SHR-NF to a greater extent than valsartan. An indicator of renal injury, urinary albumin excretion increased to 85±8 mg/d in SHR-HF compared to 54±9 mg/d in SHR-NF. Telmisartan (23±5 mg/d) was more effective than valsartan (45±3 mg/d) in lowering urinary albumin excretion in SHR-HF. Moreover, telmisartan reduced glomerular damage to a greater extent than valsartan in the SHR-HF. CONCLUSIONS Collectively, our data demonstrate that telmisartan was more effective than valsartan in reducing body weight gain, renal inflammation, and renal injury in a rat model of cardiometabolic syndrome. PMID:21415842

  3. High-intensity ultrasound production of Maillard reaction flavor compounds in a cysteine-xylose model system.

    Science.gov (United States)

    Ong, Olivia X H; Seow, Yi-Xin; Ong, Peter K C; Zhou, Weibiao

    2015-09-01

    Application of high intensity ultrasound has shown potential in the production of Maillard reaction odor-active flavor compounds in model systems. The impact of initial pH, sonication duration, and ultrasound intensity on the production of Maillard reaction products (MRPs) by ultrasound processing in a cysteine-xylose model system were evaluated using Response Surface Methodology (RSM) with a modified mathematical model. Generation of selected MRPs, 2-methylthiophene and tetramethyl pyrazine, was optimal at an initial pH of 6.00, accompanied with 78.1 min of processing at an ultrasound intensity of 19.8 W cm(-2). However, identification of volatiles using gas chromatography-mass spectrometry (GC/MS) revealed that ultrasound-assisted Maillard reactions generated fewer sulfur-containing volatile flavor compounds as compared to conventional heat treatment of the model system. Likely reasons for this difference in flavor profile include the expulsion of H2S due to ultrasonic degassing and inefficient transmission of ultrasonic energy. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. Radiolysis of N-acetyl amino acids as model compounds for radiation degradation of polypeptides

    International Nuclear Information System (INIS)

    Garrett, R.W.; Hill, D.J.T.; Ho, S.Y.; O'Donnell, J.H.; O'Sullivan, P.W.; Pomery, P.J.

    1982-01-01

    Radiation chemical yields of (i) the volatile radiolysis products and (ii) the trapped free radicals from the γ-radiolysis of the N-acetyl derivatives of glycine, L-alanine, L-valine, L-phenylalanine and L-tyrosine in the polycrystalline state have been determined at room temperature (303 K). Carbon dioxide was found to be the major molecular product for all these compounds with G(CO 2 ) varying from 0.36 for N-acetyl-L-tyrosine to 8 for N-acetyl-L-valine. There was evidence for some scission of the N-Csub(α) bond, indicated by the production of acetamide and the corresponding aliphatic acid, but the deamination reaction was found to be of much lesser importance than the decarboxylation reaction. A protective effect of the aromatic ring in N-acetyl-L-phenylalanine and in N-acetyl-L-tyrosine was indicated by the lower yields of volatile products for these compounds. The yields of trapped free radicals were found to vary with the nature of the amino acid side chain, increasing with chain length and chain branching. The radical yields were decreased by incorporation of an aromatic moiety in the side chain, this effect being greater for the tyrosyl side chain than for the phenyl side chain. The G(R) values showed a good correlation with G(CO 2 ) indicating that a common reaction may be involved in radical production and carbon dioxide formation. (author)

  5. Modeling of RO/NF membrane rejections of PhACs and organic compounds : A statistical analysis

    NARCIS (Netherlands)

    Yangali-Quintanilla, V.; Kim, T.U.; Kennedy, M.; Amy, G.

    2008-01-01

    Rejections of pharmaceutical compounds (Ibuprofen, Diclofenac, Clofibric acid, Naproxen, Primidone, Phenacetin) and organic compounds (Dichloroacetic acid, Trichloroacetic acid, Chloroform, Bromoform, Trichloroethene, Perchloroethene, Carbontetrachloride, Carbontetrabromide) by NF (Filmtec, Saehan)

  6. Studying the interaction between three synthesized heterocyclic sulfonamide compounds with hemoglobin by spectroscopy and molecular modeling techniques.

    Science.gov (United States)

    Naeeminejad, Samane; Assaran Darban, Reza; Beigoli, Sima; Saberi, Mohammad Reza; Chamani, Jamshidkhan

    2017-11-01

    The interaction between synthesized heterocyclic benzene sulfonamide compounds, N-(7-benzyl-56-biphenyl-2m-tolyl-7H-pyrrolo[23-d]pyrimidine-4-yl)-benzene sulfonamide (HBS 1 ), N-(7-benzyl-56-biphenyl-2-m-tolyl-7H-pyrrolo[23-d] pyrimidine-4-yl)-4-methyl- benzene sulfonamide (HBS 2 ), and N-(7-benzyl-56-biphenyl-2-m-tolyl-7H-pyrrolo[23-d]pyrimidine-4-yl)-4-chloro-benzene sulfonamide (HBS 3 ) with Hb was studied by fluorescence quenching, zeta potentional, circular dichroism, and molecular modeling techniques. The fluorescence spectroscopy experiments were performed in order to study the conformational changes, possibly due to a discrete reorganization of Trp residues during binding between HBS derivatives and Hb. The variation of the K SV value suggested that hydrophobic and electrostatic interactions were the predominant intermolecular forces stabilizing the complex. The K SV1 ans K SV2 values of HBS derivatives with Hb are .6 × 10 13 and 3 × 10 13  M -1 for Hb-HBS 1 , 1 × 10 13 and 4 × 10 13  M -1 for Hb-HBS 2 , .9 × 10 13 , and 6 × 10 13  M -1 for Hb-HBS 3 , respectively. The molecular distances between Hb and HBS derivatives in binary and ternary systems were estimated according to Förster's theory of dipole-dipole non-radiation energy transfer. The quantitative analysis data of circular dichroism spectra demonstrated that the binding of the three HBS derivatives to Hb induced conformational changes in Hb. Changes in the zeta potential of the Hb-HBS derivatives complexes demonstrated a hydrophobic adsorption of the anionic ligand onto the surface of Hb as well as both electrostatic and hydrophobic adsorption in the case of the complex. The modeling data thus confirmed the experimental results. This study is expected to provide important insight into the interaction of Hb with three HBS derivatives to use in various toxicological and therapeutic processes.

  7. Reactivity of Cork Extracts with (+)-Catechin and Malvidin-3-O-glucoside in Wine Model Solutions: Identification of a New Family of Ellagitannin-Derived Compounds (Corklins).

    Science.gov (United States)

    Azevedo, Joana; Fernandes, Ana; Oliveira, Joana; Brás, Natércia F; Reis, Sofia; Lopes, Paulo; Roseira, Isabel; Cabral, Miguel; Mateus, Nuno; de Freitas, Victor

    2017-10-04

    The aim of this study was to evaluate the reactivity of phenolic compounds extracted from cork stoppers to wine model solutions with two major wine components, namely, (+)-catechin and malvidin-3-O-glucoside. Besides the formation of some compounds already described in the literature, these reactions also yielded a new family of ellagitannin-derived compounds, named herein as corklins. This new family of compounds that were found to result from the interaction between ellagitannins in alcoholic solutions and (+)-catechin were structurally characterized by mass spectroscopy, nuclear magnetic resonance, and computational methods.

  8. Kinetic and Isotherm Modelling of the Adsorption of Phenolic Compounds from Olive Mill Wastewater onto Activated Carbon

    Directory of Open Access Journals (Sweden)

    Alessandro A. Casazza

    2015-01-01

    Full Text Available The adsorption of phenolic compounds from olive oil wastewater by commercial activated carbon was studied as a function of adsorbent quantity and temperature. The sorption kinetics and the equilibrium isotherms were evaluated. Under optimum conditions (8 g of activated carbon per 100 mL, the maximum sorption capacity of activated carbon expressed as mg of caff eic acid equivalent per g of activated carbon was 35.8 at 10 °C, 35.4 at 25 °C and 36.1 at 40 °C. The pseudo-second-order model was considered as the most suitable for kinetic results, and Langmuir isotherm was chosen to bett er describe the sorption system. The results confi rmed the effi ciency of activated carbon to remove almost all phenolic compound fractions from olive mill effl uent. The preliminary results obtained will be used in future studies. The carbohydrate fraction of this upgraded residue could be employed to produce bioethanol, and adsorbed phenolic compounds can be recovered and used in different industries.

  9. Phenolic compounds removal from mimosa tannin model water and olive mill wastewater by energy-efficient electrocoagulation process

    Directory of Open Access Journals (Sweden)

    Marijana Kraljić Roković

    2014-12-01

    Full Text Available The objective of this work was to study the influence of NaCl concentration, time, and current density on the removal efficiency of phenolic compounds by electrocoagulation process, as well as to compare the specific energy consumption (SEC of these processes under different experimental conditions. Electrocoagulation was carried out on two different samples of water: model water of mimosa tannin and olive mill wastewater (OMW. Low carbon steel electrodes were used in the experiments. The properties of the treated effluent were determined using UV/Vis spectroscopy and by measuring total organic carbon (TOC. Percentage of removal increased with time, current density, and NaCl concentration. SEC value increased with increased time and current density but it was decreased significantly by NaCl additions (0-29 g L-1. It was found that electro­coagulation treatment of effluents containing phenolic compounds involves complex formation between ferrous/ferric and phenolic compounds present in treated effluent, which has significant impact on the efficiency of the process.

  10. Modeling of volatile and phenolic compounds and optimization of the process conditions for obtaining balanced extra virgin olive oils

    Directory of Open Access Journals (Sweden)

    A. M. Vidal

    2018-06-01

    Full Text Available The main objective of this paper is to obtain extra virgin olive oils (EVOOs which are balanced in volatile and phenolic compounds. An experimental design was performed and response surface methodology was applied. The factors for malaxation were: temperature 20-40 °C, time 30-90 min, and hole diameter of hammer-crusher 4.5-6.5 mm. The results show that high temperatures and small hole diameter must be used in order to obtain a higher content in phenolic compounds, while for volatile compounds a low temperature and large hole diameter must be used. The models predict that the best and more balanced EVOO are obtained with the hole diameter of greater size and a medium-low temperature. Thus, for a hammer-crusher hole diameter of 6.5 mm 337 and 356 mg/kg total HPLC phenols were obtained for malaxation temperature of 20 and 25 °C, respectively and, likewise, 12.7 and 11.5 mg/kg total LOX volatiles.

  11. ZNStress: a high-throughput drug screening protocol for identification of compounds modulating neuronal stress in the transgenic mutant sod1G93R zebrafish model of amyotrophic lateral sclerosis

    OpenAIRE

    McGown, Alexander; Shaw, Dame Pamela J.; Ramesh, Tennore

    2016-01-01

    Background Amyotrophic lateral sclerosis (ALS) is a lethal neurodegenerative disease with death on average within 2?3 years of symptom onset. Mutations in superoxide dismutase 1 (SOD1) have been identified to cause ALS. Riluzole, the only neuroprotective drug for ALS provides life extension of only 3 months on average. Thishighlights the need for compound screening in disease models to identify new neuroprotective therapies for this disease. Zebrafish is an emerging model system that is well ...

  12. Ozonation of hospital raw wastewaters for cytostatic compounds removal. Kinetic modelling and economic assessment of the process

    Energy Technology Data Exchange (ETDEWEB)

    Ferre-Aracil, J. [Universitat Politècnica de València – EPSA, Department of Chemical and Nuclear Engineering. Institute for Industrial, Radiophysical and Environmental Safety (ISIRYM), Pl. Ferrandiz i Carbonell, 03801 Alcoi, Alicante (Spain); Valcárcel, Y. [Environmental Health and Ecotoxicology Research Group, Universidad Rey Juan Carlos, Avd. Atenas s/n, Móstoles, 28922 Alcorcón (Spain); Negreira, N.; López de Alda, M. [Water and Soil Quality Research Group, Department of Environmental Chemistry, Institute of Environmental Assessment and Water Research (IDAEA-CSIC), C/ Jordi Girona 18-26, 08034 Barcelona (Spain); Barceló, D. [Water and Soil Quality Research Group, Department of Environmental Chemistry, Institute of Environmental Assessment and Water Research (IDAEA-CSIC), C/ Jordi Girona 18-26, 08034 Barcelona (Spain); Catalan Institute for Water Research (ICRA), H2O Building, Scientific and Technological Park of the University of Girona, Emili Grahit 101, 17003 Girona (Spain); Cardona, S.C. [Universitat Politècnica de València – EPSA, Department of Chemical and Nuclear Engineering. Institute for Industrial, Radiophysical and Environmental Safety (ISIRYM), Pl. Ferrandiz i Carbonell, 03801 Alcoi, Alicante (Spain); Navarro-Laboulais, J., E-mail: jnavarla@iqn.upv.es [Universitat Politècnica de València – EPSA, Department of Chemical and Nuclear Engineering. Institute for Industrial, Radiophysical and Environmental Safety (ISIRYM), Pl. Ferrandiz i Carbonell, 03801 Alcoi, Alicante (Spain)

    2016-06-15

    The kinetics of the ozone consumption for the pretreatment of hospital wastewater has been analysed in order to determine the reaction rate coefficients between the ozone and the readily oxidisabled organic matter and cytostatic compounds. The wastewater from a medium size hospital was treated with ozone and peroxone methodologies, varying the ozone concentration, the reaction time and the hydrogen peroxide doses. The analysis shows that there are four cytostatic compounds, i.e. irinotecan, ifosfamide, cyclophosphamide and capecitabine, detected in the wastewaters and they are completely removed with reasonably short times after the ozone treatment. Considering the reactor geometry, the gas hydrodynamics, the mass transfer of ozone from gas to liquid and the reaction of all oxidisable compounds of the wastewater it is possible to determine the chemical ozone demand, COzD, of the sample as 256 mg O{sub 3} L{sup −1} and the kinetic rate coefficient with the dissolved organic matter as 8.4 M{sup −1} s{sup −1}. The kinetic rate coefficient between the ozone and the cyclophosphamide is in the order of 34.7 M{sup −1} s{sup −1} and higher for the other cytostatics. The direct economic cost of the treatment was evaluated considering this reaction kinetics and it is below 0.3 €/m{sup 3} under given circumstances. - Highlights: • 17 cytostatic compounds were analysed and 4 detected by SPE-LC/MS-MS. • The ozonation is 100% effective on the removal of the detected cytostatics. • The kinetics of cytostatic ozonation reaction is modeled by competitive kinetics. • The economic cost of the treatment of hospital wastewater was assessed.

  13. Ozonation of hospital raw wastewaters for cytostatic compounds removal. Kinetic modelling and economic assessment of the process

    International Nuclear Information System (INIS)

    Ferre-Aracil, J.; Valcárcel, Y.; Negreira, N.; López de Alda, M.; Barceló, D.; Cardona, S.C.; Navarro-Laboulais, J.

    2016-01-01

    The kinetics of the ozone consumption for the pretreatment of hospital wastewater has been analysed in order to determine the reaction rate coefficients between the ozone and the readily oxidisabled organic matter and cytostatic compounds. The wastewater from a medium size hospital was treated with ozone and peroxone methodologies, varying the ozone concentration, the reaction time and the hydrogen peroxide doses. The analysis shows that there are four cytostatic compounds, i.e. irinotecan, ifosfamide, cyclophosphamide and capecitabine, detected in the wastewaters and they are completely removed with reasonably short times after the ozone treatment. Considering the reactor geometry, the gas hydrodynamics, the mass transfer of ozone from gas to liquid and the reaction of all oxidisable compounds of the wastewater it is possible to determine the chemical ozone demand, COzD, of the sample as 256 mg O 3 L −1 and the kinetic rate coefficient with the dissolved organic matter as 8.4 M −1 s −1 . The kinetic rate coefficient between the ozone and the cyclophosphamide is in the order of 34.7 M −1 s −1 and higher for the other cytostatics. The direct economic cost of the treatment was evaluated considering this reaction kinetics and it is below 0.3 €/m 3 under given circumstances. - Highlights: • 17 cytostatic compounds were analysed and 4 detected by SPE-LC/MS-MS. • The ozonation is 100% effective on the removal of the detected cytostatics. • The kinetics of cytostatic ozonation reaction is modeled by competitive kinetics. • The economic cost of the treatment of hospital wastewater was assessed.

  14. Identification of antitumor activities of artesunate and steroid compounds in a model of type T lymphoblastic leukemia resistant to chemotherapy

    International Nuclear Information System (INIS)

    Calvo Alpizar, Lilliana

    2014-01-01

    The cancer has constituted a public health problem. It has been the second leading cause of death in Costa Rica and it is anticipated that cases and deaths will increase in the coming years. One of the main problems of cancer has been the development of resistance to chemotherapy, so many research are focused on the search for new drugs and synergistic activities. The National Cancer Institute through the Developmental Therapeutics Program has made screening lot of natural compounds and synthetic on 60 cell lines derived from human tumors. This screening is presented with practical limitations and without evaluation of synergism with chemotherapeutic drugs at clinically relevant concentrations. Antitumour activities of artesunate and steroidal compounds are identified on a model of type T lymphoblastic leukemia, through optimization of various procedures, in order to build a more practical test platform for screening and confirm anticancer activity by new compounds. Compounds were screened by assaying of sulforhodamine B. An assay was optimized with fluorochromes calcein and ethidium homodimer-1. A cell cycle assay was used to confirm antiproliferative and cytotoxic activity, respectively. Finally, the mechanisms of death were characterized in a basic way by a trial with annexin V/iodide of prospidium, using inhibitors of autophagy, apoptosis and necroptosis to assess vias which have been the most important in cell death. The observation has been that only the artesunate has presented important activity on the cell line, being autotumoral and cytotoxic type. Also, a synergistic effect has presented with doxorrubicina chemotherapy and has caused cycle arrest at the G1/S phase. The ethidium/calcein homodimer-1 assay and V/iodide annexin of prospidium have showed that compound and the drug used has caused necrotic and apoptotic populations that have increased of dependent dose manner. The results have suggested that both agents activate several cell death pathways

  15. Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation

    Science.gov (United States)

    Sudolská, Mária; Cantrel, Laurent; Budzák, Šimon; Černušák, Ivan

    2014-03-01

    Monohydrated complexes of iodine species (I, I2, HI, and HOI) have been studied by correlated ab initio calculations. The standard enthalpies of formation, Gibbs free energy and the temperature dependence of the heat capacities at constant pressure were calculated. The values obtained have been implemented in ASTEC nuclear accident simulation software to check the thermodynamic stability of hydrated iodine compounds in the reactor coolant system and in the nuclear containment building of a pressurised water reactor during a severe accident. It can be concluded that iodine complexes are thermodynamically unstable by means of positive Gibbs free energies and would be represented by trace level concentrations in severe accident conditions; thus it is well justified to only consider pure iodine species and not hydrated forms.

  16. The eSourcing Capability Model for Service Providers: Knowledge Manage-ment across the Sourcing Life-cycle

    OpenAIRE

    Laaksonen, Pekka

    2011-01-01

    Laaksonen, Pekka The eSourcing Capability Model for Service Providers: Knowledge Manage-ment across the Sourcing Life-cycle Jyväskylä: Jyväskylän yliopisto, 2011, 42 s. Tietojärjestelmätiede, kandidaatintutkielma Ohjaaja(t): Käkölä, Timo Tässä kandidaatintutkielmassa selvitettiin sitä, miten the eSourcing Capability Model for Service Providers-mallin käytännöt (practices) ovat liittyneet tietä-myksenhallinnan neljään prosessiin: tiedon luominen, varastointi/noutaminen, jakamine...

  17. Mixing-assisted oxidative desulfurization of model sulfur compounds using polyoxometalate/H2O2 catalytic system

    OpenAIRE

    Angelo Earvin Sy Choi; Susan Roces; Nathaniel Dugos; Meng-Wei Wan

    2016-01-01

    Desulfurization of fossil fuel derived oil is needed in order to comply with environmental regulations. Dibenzothiophene and benzothiophene are among the predominant sulfur compound present in raw diesel oil. In this study, mixing-assisted oxidative desulfurization of dibenzothiophene and benzothiophene were carried out using polyoxometalate/H2O2 systems and a phase transfer agent. The effects of reaction time (2–30 min) and temperature (30–70 °C) were examined in the oxidation of model sulfu...

  18. Analysis of the main dosimetric peak of Al2O3:C compounds with a model of interacting traps

    International Nuclear Information System (INIS)

    Ortega, F.; Marcazzó, J.; Molina, P.; Santiago, M.; Lester, M.; Henniger, J.; Caselli, E.

    2013-01-01

    The glow curve of Al 2 O 3 :C compounds has been analyzed by employing a model consisting of two active traps, thermally disconnected traps and one recombination centre. The analysis takes into account interaction among traps and the thermal quenching of the thermoluminescent emission. - Highlights: • Glow curves of Al 2 O 3 :C for two doses have been analysed taking into account interactions among traps. • The system of differential equations describing the kinetics has been uncoupled. • The new system of equations takes into account equations without derivatives. • The algorithm used will not become stiff. • The kinetics parameters obtained do not depend on the dose

  19. Production of fermentation aroma compounds by Saccharomyces cerevisiae wine yeasts: effects of yeast assimilable nitrogen on two model strains.

    Science.gov (United States)

    Carrau, Francisco M; Medina, Karina; Farina, Laura; Boido, Eduardo; Henschke, Paul A; Dellacassa, Eduardo

    2008-11-01

    The contribution of yeast fermentation metabolites to the aromatic profile of wine is well documented; however, the biotechnological application of this knowledge, apart from strain selection, is still rather limited and often contradictory. Understanding and modeling the relationship between nutrient availability and the production of desirable aroma compounds by different strains must be one of the main objectives in the selection of industrial yeasts for the beverage and food industry. In order to overcome the variability in the composition of grape juices, we have used a chemically defined model medium for studying yeast physiological behavior and metabolite production in response to nitrogen supplementation so as to identify an appropriate yeast assimilable nitrogen level for strain differentiation. At low initial nitrogen concentrations, strain KU1 produced higher quantities of esters and fatty acids whereas M522 produced higher concentrations of isoacids, gamma-butyrolactone, higher alcohols and 3-methylthio-1-propanol. We propose that although strains KU1 and M522 have a similar nitrogen consumption profile, they represent useful models for the chemical characterization of wine strains in relation to wine quality. The differential production of aroma compounds by the two strains is discussed in relation to their capacity for nitrogen usage and their impact on winemaking. The results obtained here will help to develop targeted metabolic footprinting methods for the discrimination of industrial yeasts.

  20. Stochastic interest model driven by compound Poisson process andBrownian motion with applications in life contingencies

    Directory of Open Access Journals (Sweden)

    Shilong Li

    2018-03-01

    Full Text Available In this paper, we introduce a class of stochastic interest model driven by a compoundPoisson process and a Brownian motion, in which the jumping times of force of interest obeyscompound Poisson process and the continuous tiny fluctuations are described by Brownian motion, andthe adjustment in each jump of interest force is assumed to be random. Based on the proposed interestmodel, we discuss the expected discounted function, the validity of the model and actuarial presentvalues of life annuities and life insurances under different parameters and distribution settings. Ournumerical results show actuarial values could be sensitive to the parameters and distribution settings,which shows the importance of introducing this kind interest model.

  1. A simple simulation model as a tool to assess alternative health care provider payment reform options in Vietnam.

    Science.gov (United States)

    Cashin, Cheryl; Phuong, Nguyen Khanh; Shain, Ryan; Oanh, Tran Thi Mai; Thuy, Nguyen Thi

    2015-01-01

    Vietnam is currently considering a revision of its 2008 Health Insurance Law, including the regulation of provider payment methods. This study uses a simple spreadsheet-based, micro-simulation model to analyse the potential impacts of different provider payment reform scenarios on resource allocation across health care providers in three provinces in Vietnam, as well as on the total expenditure of the provincial branches of the public health insurance agency (Provincial Social Security [PSS]). The results show that currently more than 50% of PSS spending is concentrated at the provincial level with less than half at the district level. There is also a high degree of financial risk on district hospitals with the current fund-holding arrangement. Results of the simulation model show that several alternative scenarios for provider payment reform could improve the current payment system by reducing the high financial risk currently borne by district hospitals without dramatically shifting the current level and distribution of PSS expenditure. The results of the simulation analysis provided an empirical basis for health policy-makers in Vietnam to assess different provider payment reform options and make decisions about new models to support health system objectives.

  2. Creation of a Collaborative Disaster Preparedness Video for Daycare Providers: Use of the Delphi Model for the Creation of a Comprehensive Disaster Preparedness Video for Daycare Providers.

    Science.gov (United States)

    Mar, Pamela; Spears, Robert; Reeb, Jeffrey; Thompson, Sarah B; Myers, Paul; Burke, Rita V

    2018-02-22

    Eight million American children under the age of 5 attend daycare and more than another 50 million American children are in school or daycare settings. Emergency planning requirements for daycare licensing vary by state. Expert opinions were used to create a disaster preparedness video designed for daycare providers to cover a broad spectrum of scenarios. Various stakeholders (17) devised the outline for an educational pre-disaster video for child daycare providers using the Delphi technique. Fleiss κ values were obtained for consensus data. A 20-minute video was created, addressing the physical, psychological, and legal needs of children during and after a disaster. Viewers completed an anonymous survey to evaluate topic comprehension. A consensus was attempted on all topics, ranging from elements for inclusion to presentation format. The Fleiss κ value of 0.07 was obtained. Fifty-seven of the total 168 video viewers completed the 10-question survey, with comprehension scores ranging from 72% to 100%. Evaluation of caregivers that viewed our video supports understanding of video contents. Ultimately, the technique used to create and disseminate the resources may serve as a template for others providing pre-disaster planning education. (Disaster Med Public Health Preparedness. 2018;page 1 of 5).

  3. COMPETITIVE DYSFUNCTION: ANALYSIS OF THE LEVEL OF THE GAPS, BY THE SERVQUAL MODEL IN COMPOUNDING PHARMACIES THE MUNICIPALITIES OF SÃO PAULO STATE.

    Directory of Open Access Journals (Sweden)

    Rubens Cukier

    2013-06-01

    Full Text Available This research aimed to investigate the application of SERVQUAL model, the level of gaps in the services offered by compounding pharmacies in the cities of São Paulo state. We have worked with a sample of 306 respondents comprised of owners, pharmacists responsible and clients related to fifteen from compounding pharmacies located in Campo Limpo Paulista, Jundiaí, Valinhos and Vinhedo. This work sought to assess the extent of gaps relating to competitive dysfunction, strategic dysfunction and operational dysfunction, to determine which disorders are significant, and what are the results of service provided in relation to competitive factors valued by customers. This research has dealt with qualitative and quantitative data, the data collection instrument was a questionnaire validated model as SERVQUAL, published by Parasuraman et al. (1988, aimed at measuring the quality of service, consisting of five dimensions: tangibility, reliability, responsiveness, assurance and empathy. The techniques of statistical analysis of nature were expressed in software BioEstatV.05. The results showed that there is a strong adherence of the samples and that the dimension of quality that stood out was the reliability and regarding dysfunctions surveyed indicate a perfect interaction between agents and that there is significant competitive dysfunction.

  4. A global plasma model for reactive deposition of compound films by modulated pulsed power magnetron sputtering discharges

    Science.gov (United States)

    Zheng, B. C.; Wu, Z. L.; Wu, B.; Li, Y. G.; Lei, M. K.

    2017-05-01

    A spatially averaged, time-dependent global plasma model has been developed to describe the reactive deposition of a TiAlSiN thin film by modulated pulsed power magnetron sputtering (MPPMS) discharges in Ar/N2 mixture gas, based on the particle balance and the energy balance in the ionization region, and considering the formation and erosion of the compound at the target surface. The modeling results show that, with increasing the N2 partial pressure from 0% to 40% at a constant working pressure of 0.3 Pa, the electron temperature during the strongly ionized period increases from 4 to 7 eV and the effective power transfer coefficient, which represents the power fraction that effectively heats the electrons and maintains the discharge, increases from about 4% to 7%; with increasing the working pressure from 0.1 to 0.7 Pa at a constant N2 partial pressure of 25%, the electron temperature decreases from 10 to 4 eV and the effective power transfer coefficient decreases from 8% to 5%. Using the modeled plasma parameters to evaluate the kinetic energy of arriving ions, the ion-to-neutral flux ratio of deposited species, and the substrate heating, the variations of process parameters that increase these values lead to an enhanced adatom mobility at the target surface and an increased input energy to the substrate, corresponding to the experimental observation of surface roughness reduction, the microstructure transition from the columnar structure to the dense featureless structure, and the enhancement of phase separation. At higher N2 partial pressure or lower working pressure, the modeling results demonstrate an increase in electron temperature, which shifts the discharge balance of Ti species from Ti+ to Ti2+ and results in a higher return fraction of Ti species, corresponding to the higher Al/Ti ratio of deposited films at these conditions. The modeling results are well correlated with the experimental observation of the composition variation and the microstructure

  5. Investigating Effective Components of Higher Education Marketing and Providing a Marketing Model for Iranian Private Higher Education Institutions

    Science.gov (United States)

    Kasmaee, Roya Babaee; Nadi, Mohammad Ali; Shahtalebi, Badri

    2016-01-01

    Purpose: The purpose of this paper is to study and identify the effective components of higher education marketing and providing a marketing model for Iranian higher education private sector institutions. Design/methodology/approach: This study is a qualitative research. For identifying the effective components of higher education marketing and…

  6. Modeling diffusion coefficients in binary mixtures of polar and non-polar compounds

    DEFF Research Database (Denmark)

    Medvedev, Oleg; Shapiro, Alexander

    2005-01-01

    The theory of transport coefficients in liquids, developed previously, is tested on a description of the diffusion coefficients in binary polar/non-polar mixtures, by applying advanced thermodynamic models. Comparison to a large set of experimental data shows good performance of the model. Only f...

  7. Sorption of organic compounds to activated carbons. Evaluation of isotherm models

    NARCIS (Netherlands)

    Pikaar, I.; Koelmans, A.A.; Noort, van P.C.M.

    2006-01-01

    Sorption to 'hard carbon' (black carbon, coal, kerogen) in soils and sediments is of major importance for risk assessment of organic pollutants. We argue that activated carbon (AC) may be considered a model sorbent for hard carbon. Here, we evaluate six sorption models on a literature dataset for

  8. Validation of the VOLASOIL model using measurements from Dutch contaminated sites - Concentrations of four chlorinated compounds

    NARCIS (Netherlands)

    Wijnen HJ van; Lijzen JPA; LER

    2006-01-01

    The study reported here has shown the VOLASOIL model to be very useful for estimating the indoor air concentrations of the pollutants, tetrachloroethene and trichloroethene. The model is probably also useful for the degradation products, cis-dichloroethene and vinylchloride, but this was more

  9. Use of the neighboring orbital model for analysis of electronic coupling in Class III intervalence compounds

    International Nuclear Information System (INIS)

    Nelsen, Stephen F.; Weaver, Michael N.; Luo Yun; Lockard, Jenny V.; Zink, Jeffrey I.

    2006-01-01

    Symmetrical charge-delocalized intervalence radical ions should not be described by the traditional two-state model that has been so successful for their localized counterparts. If they lack direct overlap between their charge-bearing units (M), their diabatic orbitals have an equal energy pair of symmetrized M-centered combination orbitals that are symmetric (S) or antisymmetric (A) with respect to a symmetry element at the center of the molecule. The M combination orbitals will mix separately with bridge orbitals of the same symmetry. We call the simplest useful model for this situation the neighboring orbital model, which uses the S and A bridge orbitals of high overlap that lie closest in energy to the M orbital pair, resulting in two two-state models that have a common energy for one pair. This model is developed quantitatively, and examples having 1, 3, 5, and 7 electrons in the neighboring orbitals are illustrated

  10. Improving sexual health communication between older women and their providers: how the integrative model of behavioral prediction can help.

    Science.gov (United States)

    Hughes, Anne K; Rostant, Ola S; Curran, Paul G

    2014-07-01

    Talking about sexual health can be a challenge for some older women. This project was initiated to identify key factors that improve communication between aging women and their primary care providers. A sample of women (aged 60+) completed an online survey regarding their intent to communicate with a provider about sexual health. Using the integrative model of behavioral prediction as a guide, the survey instrument captured data on attitudes, perceived norms, self-efficacy, and intent to communicate with a provider about sexual health. Data were analyzed using structural equation modeling. Self-efficacy and perceived norms were the most important factors predicting intent to communicate for this sample of women. Intent did not vary with race, but mean scores of the predictors of intent varied for African American and White women. Results can guide practice and intervention with ethnically diverse older women who may be struggling to communicate about their sexual health concerns. © The Author(s) 2013.

  11. Immunosuppressive effect of compound K on islet transplantation in an STZ-induced diabetic mouse model.

    Science.gov (United States)

    Ma, Peng-Fei; Jiang, Jie; Gao, Chang; Cheng, Pan-Pan; Li, Jia-Li; Huang, Xin; Lin, Ying-Ying; Li, Qing; Peng, Yuan-Zheng; Cai, Mei-Chun; Shao, Wei; Zhu, Qi; Han, Sai; Qin, Qing; Xia, Jun-Jie; Qi, Zhong-Quan

    2014-10-01

    Islet transplantation is a therapeutic option for type 1 diabetes, but its long-term success is limited by islet allograft survival. Many factors imperil islet survival, especially the adverse effects and toxicity due to clinical immunosuppressants. Compound (Cpd) K is a synthesized analog of highly unsaturated fatty acids from Isatis tinctoria L. (Cruciferae). Here we investigated the therapeutic effect of Cpd K in diabetic mice and found that it significantly prolonged islet allograft survival with minimal adverse effects after 10 days. Furthermore, it reduced the proportion of CD4(+) and CD8(+) T cells in spleen and lymph nodes, inhibited inflammatory cell infiltration in allografts, suppressed serum interleukin-2 and interferon-γ secretion, and increased transforming growth factor-β and Foxp3 mRNA expression. Surprisingly, Cpd K and rapamycin had a synergistic effect. Cpd K suppressed proliferation of naïve T cells by inducing T-cell anergy and promoting the generation of regulatory T cells. In addition, nuclear factor-κB signaling was also blocked. Taken together, these findings indicate that Cpd K may have a potential immunosuppressant effect on islet transplantation. © 2014 by the American Diabetes Association. Readers may use this article as long as the work is properly cited, the use is educational and not for profit, and the work is not altered.

  12. Analgesic Potential of Opuntia dillenii and Its Compounds Opuntiol and Opuntioside Against Pain Models in Mice

    Directory of Open Access Journals (Sweden)

    Faheema Siddiqui

    2016-05-01

    Full Text Available Opuntia dillenii (Nagphana traditionally used against inflammation and also possess analgesic effect. Thus in the present study analgesic properties of O. dillenii cladode methanol extract, its fractions obtained via vacuum liquid chromatography along with isolated α-pyrones, opuntiol and its glucoside, opuntioside were analyzed. The acetic acid-induced writhes were reduced by O. dillenii test agents with opuntioside being most effective (IC 50 26 ± 0.9 mg/kg and equipotent to diclofenac and β-sitosterol. Consistently, it also elicited most potent effect (IC 50: 28 ± 1.1 and 24 ± 1.2 mg/kg during early and late phases of formalin-induced paw licking, producing effect similar to diclofenac and indomethacin. It was also most effective in hot plate test. Naloxone (opioid antagonist reversed the analgesic effects of extract and fractions but failed to antagonize the opuntiol and opuntioside analgesic effects. In conclusion, edible O. dillenii extract, its fractions, opuntiol and opuntioside reduced peripheral and centrally mediated pain via opioid dependent and independent systems. Among them opuntioside emerged as most effective analgesic possibly due to the presence of glucose moiety at position 7 of its α-pyrone ring. This is the first report of opuntiol and opuntioside analgesic effect which may serve as lead compounds in designing of new analgesics.

  13. Application of multistep compound and multistep direct models for data evaluation

    International Nuclear Information System (INIS)

    Chadwick, M.B.; Young, P.G.

    1992-01-01

    We have implemented the quantum mechanical multistep compound (MSC) and multistep direct (MSD) theories of Feshbach, Kerman, and Koonin (FKK) for the calculation of nucleon-induced multistep reactions. Our code system, FKK-GNASH, uses the FKK theory for primary preequilibrium emission and describes subsequent equilibrium emission using the Hauser-Feshbach code GNASH. The MSC contribution yields emitted particles with angular distributions symmetric about ninety degrees, whereas the MSD contribution, calculated by averaging DWBA cross sections for particle-hole excitations in the continuum, results in forward-peaked preequilibrium emission. The original picture of the evolution of the reaction, as described by FKK, is modified to allow transitions from the MSD to MSC chain. This modification is consistent with semiclassical preequilibrium descriptions, and allows a good description of preequilibrium spectra and angular distributions for a range of different reactions. As an example of our methodology, we calculate 93 Nb(n,n') reactions at 14, 20 and 26 MeV, and 93 Nb(n,p) at 14 MeV, comparing our results with experimental data. Use of the FKK theory has the advantage that preequilibrium calculations are based on rigorous physical principles, and (unlike semiclassical approaches) allow a good description of angular distributions. We argue that our implementation of the FKK theory maximizes the level of predictability, which is needed for data evaluations

  14. Mixing-assisted oxidative desulfurization of model sulfur compounds using polyoxometalate/H2O2 catalytic system

    Directory of Open Access Journals (Sweden)

    Angelo Earvin Sy Choi

    2016-07-01

    Full Text Available Desulfurization of fossil fuel derived oil is needed in order to comply with environmental regulations. Dibenzothiophene and benzothiophene are among the predominant sulfur compound present in raw diesel oil. In this study, mixing-assisted oxidative desulfurization of dibenzothiophene and benzothiophene were carried out using polyoxometalate/H2O2 systems and a phase transfer agent. The effects of reaction time (2–30 min and temperature (30–70 °C were examined in the oxidation of model sulfur compounds mixed in toluene. A pseudo first-order reaction kinetic model and the Arrhenius equation were utilized in order to evaluate the kinetic rate constant and activation energy of each catalyst tested in the desulfurization process. Results showed the order of catalytic activity and activation energy of the different polyoxometalate catalysts to be H3PW12O40 > H3PM12O40 > H4SiW12O40 for both dibenzothiophene and benzothiophene.

  15. Unified one-band Hubbard model for magnetic and electronic spectra of the parent compounds of cuprate superconductors

    Science.gov (United States)

    Dalla Piazza, B.; Mourigal, M.; Guarise, M.; Berger, H.; Schmitt, T.; Zhou, K. J.; Grioni, M.; Rønnow, H. M.

    2012-03-01

    Using low-energy projection of the one-band t-t'-t'' Hubbard model we derive an effective spin Hamiltonian and its spin-wave expansion to order 1/S. We fit the spin-wave dispersion of several parent compounds to the high-temperature superconducting cuprates La2CuO4, Sr2CuO2Cl2, and Bi2Sr2YCu2O8. Our accurate quantitative determination of the one-band Hubbard model parameters allows prediction and comparison to experimental results. Among those we discuss the two-magnon Raman peak line shape, the K-edge resonant inelastic x-ray scattering 500-meV peak, and the high-energy kink in the angle-resolved photoemission spectroscopy quasiparticle dispersion, also known as the waterfall feature.

  16. An Investigation into the Response of a Micro Electro Mechanical Compound Pivot Mirror Using Finite Element Modeling

    Energy Technology Data Exchange (ETDEWEB)

    GASS, FAWN R.; DOHNER, JEFFREY L.

    2002-01-01

    This report is a presentation of modeling and simulation work for analyzing three designs of Micro Electro Mechanical (MEM) Compound Pivot Mirrors (CPM). These CPMs were made at Sandia National Laboratories using the SUMMiT{trademark} process. At 75 volts and above, initial experimental analysis of fabricated mirrors showed tilt angles of up to 7.5 degrees for one design, and 5 degrees for the other two. Nevertheless, geometric design models predicted higher tilt angles. Therefore, a detailed study was conducted to explain why lower tilt angles occurred and if design modifications could be made to produce higher tilt angles at lower voltages. This study showed that the spring stiffnesses of the CPMs were too great to allow for desired levels of rotation at lower levels of voltage. To produce these lower stiffnesses, a redesign is needed.

  17. Temperature-Dependent Kinetics of Grape Seed Phenolic Compounds Extraction: Experiment and Model

    Czech Academy of Sciences Publication Activity Database

    Bucic´-Kojic´, A.; Sovová, Helena; Planinic´, M.; Tomas, S.

    2013-01-01

    Roč. 136, 3-4 (2013), s. 1136-1140 ISSN 0308-8146 Institutional support: RVO:67985858 Keywords : kinetics modelling * temperature * grape seed Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 3.259, year: 2013

  18. BAD knockout provides metabolic seizure resistance in a genetic model of epilepsy with sudden unexplained death in epilepsy.

    Science.gov (United States)

    Foley, Jeannine; Burnham, Veronica; Tedoldi, Meghan; Danial, Nika N; Yellen, Gary

    2018-01-01

    Metabolic alteration, either through the ketogenic diet (KD) or by genetic alteration of the BAD protein, can produce seizure protection in acute chemoconvulsant models of epilepsy. To assess the seizure-protective role of knocking out (KO) the Bad gene in a chronic epilepsy model, we used the Kcna1 -/- model of epilepsy, which displays progressively increased seizure severity and recapitulates the early death seen in sudden unexplained death in epilepsy (SUDEP). Beginning on postnatal day 24 (P24), we continuously video monitored Kcna1 -/- and Kcna1 -/- Bad -/- double knockout mice to assess survival and seizure severity. We found that Kcna1 -/- Bad -/- mice outlived Kcna1 -/- mice by approximately 2 weeks. Kcna1 -/- Bad -/- mice also spent significantly less time in seizure than Kcna1 -/- mice on P24 and the day of death, showing that BadKO provides seizure resistance in a genetic model of chronic epilepsy. Wiley Periodicals, Inc. © 2017 International League Against Epilepsy.

  19. Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces

    Directory of Open Access Journals (Sweden)

    Christopher D. Taylor

    2018-01-01

    Full Text Available The computational modeling of corrosion inhibitors at the level of molecular interactions has been pursued for decades, and recent developments are allowing increasingly realistic models to be developed for inhibitor–inhibitor, inhibitor–solvent and inhibitor–metal interactions. At the same time, there remains a need for simplistic models to be used for the purpose of screening molecules for proposed inhibitor performance. Herein, we apply a reductionist model for metal surfaces consisting of a metal cation with hydroxide ligands and use quantum chemical modeling to approximate the free energy of adsorption for several imidazoline class candidate corrosion inhibitors. The approximation is made using the binding energy and the partition coefficient. As in some previous work, we consider different methods for incorporating solvent and reference systems for the partition coefficient. We compare the findings from this short study with some previous theoretical work on similar systems. The binding energies for the inhibitors to the metal hydroxide clusters are found to be intermediate to the binding energies calculated in other work for bare metal vs. metal oxide surfaces. The method is applied to copper, iron, aluminum and nickel metal systems.

  20. [Barriers to the normalization of telemedicine in a healthcare system model based on purchasing of healthcare services using providers' contracts].

    Science.gov (United States)

    Roig, Francesc; Saigí, Francesc

    2011-01-01

    Despite the clear political will to promote telemedicine and the large number of initiatives, the incorporation of this modality in clinical practice remains limited. The objective of this study was to identify the barriers perceived by key professionals who actively participate in the design and implementation of telemedicine in a healthcare system model based on purchasing of healthcare services using providers' contracts. We performed a qualitative study based on data from semi-structured interviews with 17 key informants belonging to distinct Catalan health organizations. The barriers identified were grouped in four areas: technological, organizational, human and economic. The main barriers identified were changes in the healthcare model caused by telemedicine, problems with strategic alignment, resistance to change in the (re)definition of roles, responsibilities and new skills, and lack of a business model that incorporates telemedicine in the services portfolio to ensure its sustainability. In addition to suitable management of change and of the necessary strategic alignment, the definitive normalization of telemedicine in a mixed healthcare model based on purchasing of healthcare services using providers' contracts requires a clear and stable business model that incorporates this modality in the services portfolio and allows healthcare organizations to obtain reimbursement from the payer. 2010 SESPAS. Published by Elsevier Espana. All rights reserved.

  1. Terahertz double-exponential model for adsorption of volatile organic compounds in active carbon

    International Nuclear Information System (INIS)

    Zhu, Jing; Zhan, Honglei; Miao, Xinyang; Zhao, Kun; Zhou, Qiong

    2017-01-01

    In terms of the evaluation of the diffusion-controlled adsorption and diffused rate, a mathematical model was built on the basis of the double-exponential kinetics model and terahertz amplitude in this letter. The double-exponential-THz model described the two-step mechanism controlled by diffusion. A rapid step involves external and internal diffusion, followed by a slow step controlled by intraparticle diffusion. The concentration gradient of the molecules promoted the organic molecules rapidly diffusing to the external surface of adsorbent. The solute molecules then transferred across the liquid film. Intraparticle diffusion began and was determined by the molecular sizes, as well as affinities between organics and activated carbon. (paper)

  2. Multivariate-parameter optimization of aroma compound release from carbohydrate-oil-protein model emulsions.

    Science.gov (United States)

    Samavati, Vahid; D-jomeh, Zahra Emam

    2013-11-06

    Optimization for retention and partition coefficient of ethyl acetate in emulsion model systems was investigated using response surface methodology in this paper. The effects of emulsion model ingredients, tragacanth gum (TG) (0.5-1 wt%), whey protein isolate (WPI) (2-4 wt%) and oleic acid (5-10%, v/v) on retention and partition coefficient of ethyl acetate were studied using a five-level three-factor central composite rotatable design (CCRD). Results showed that the regression models generated adequately explained the data variation and significantly represented the actual relationships between the independent and response parameters. The results showed that the highest retention (97.20±0.51%) and lowest partition coefficient (4.51±0.13%) of ethyl acetate were reached at the TG concentration 1 wt%, WPI concentration 4 wt% and oleic acid volume fraction 10% (v/v). Copyright © 2013 Elsevier Ltd. All rights reserved.

  3. Compound simulation of fluvial floods and storm surges in a global coupled river-coast flood model: Model development and its application to 2007 Cyclone Sidr in Bangladesh

    Science.gov (United States)

    Ikeuchi, Hiroaki; Hirabayashi, Yukiko; Yamazaki, Dai; Muis, Sanne; Ward, Philip J.; Winsemius, Hessel C.; Verlaan, Martin; Kanae, Shinjiro

    2017-08-01

    Water-related disasters, such as fluvial floods and cyclonic storm surges, are a major concern in the world's mega-delta regions. Furthermore, the simultaneous occurrence of extreme discharges from rivers and storm surges could exacerbate flood risk, compared to when they occur separately. Hence, it is of great importance to assess the compound risks of fluvial and coastal floods at a large scale, including mega-deltas. However, most studies on compound fluvial and coastal flooding have been limited to relatively small scales, and global-scale or large-scale studies have not yet addressed both of them. The objectives of this study are twofold: to develop a global coupled river-coast flood model; and to conduct a simulation of compound fluvial flooding and storm surges in Asian mega-delta regions. A state-of-the-art global river routing model was modified to represent the influence of dynamic sea surface levels on river discharges and water levels. We conducted the experiments by coupling a river model with a global tide and surge reanalysis data set. Results show that water levels in deltas and estuaries are greatly affected by the interaction between river discharge, ocean tides and storm surges. The effects of storm surges on fluvial flooding are further examined from a regional perspective, focusing on the case of Cyclone Sidr in the Ganges-Brahmaputra-Meghna Delta in 2007. Modeled results demonstrate that a >3 m storm surge propagated more than 200 km inland along rivers. We show that the performance of global river routing models can be improved by including sea level dynamics.

  4. Providing the meta-model of development of competency using the meta-ethnography approach: Part 2. Synthesis of the available competency development models

    Directory of Open Access Journals (Sweden)

    Shahram Yazdani

    2016-12-01

    Full Text Available Background and Purpose: ConsideringBackground and Purpose: Considering the importance and necessity of competency-based education at a global level and with respect to globalization and the requirement of minimum competencies in medical fields, medical education communities and organizations worldwide have tried to determine the competencies, present frameworks and education models to respond to be sure of the ability of all graduates. In the literature, we observed numerous competency development models that refer to the same issues with different terminologies. It seems that evaluation and synthesis of all these models can finally result in designing a comprehensive meta-model for competency development.Methods: Meta-ethnography is a useful method for synthesis of qualitative research that is used to develop models that interpret the results in several studies. Considering that the aim of this study is to ultimately provide a competency development meta-model, in the previous section of the study, the literature review was conducted to achieve competency development models. Models obtained through the search were studied in details, and the key concepts of the models and overarching concepts were extracted in this section, models’ concepts were reciprocally translated and the available competency development models were synthesized.Results: A presentation of the competency development meta-model and providing a redefinition of the Dreyfus brothers model.Conclusions: Given the importance of competency-based education at a global level and the need to review curricula and competency-based curriculum design, it is required to provide competency development as well as meta-model to be the basis for curriculum development. As there are a variety of competency development models available, in this study, it was tried to develop the curriculum using them.Keywords: Meta-ethnography, Competency development, Meta-model, Qualitative synthesis

  5. Radiolysis study of the oxidation of a vitamin K model compound in ethanolic solution

    International Nuclear Information System (INIS)

    Fackir, L.; Jore, D.; Gardes-Albert, M.; Ferradini, C.; Acher, F.; Azerad, R.

    1993-01-01

    It seems that the biological action of vitamin K (with its important role in carboxylating processes) may involve monoelectronic exchanges. Therefore radical mechanisms of a vitamin K model molecule KHp have been studied in ethanolic solution by mean of steady state radiolysis method. The oxidation of KHp by H 3 C-CH(OH)OO . model peroxyl radicals leads to the formation of a 'dimeric' form of vitamin K. The superoxide anions seem not to be reactive towards KHp in the chosen irradiation conditions

  6. Angular overlap model analysis of the D 2d crystal field effect in uranium (4+) compounds

    Science.gov (United States)

    Gajek, Z.; Hubert, S.; Krupa, J. C.

    1988-12-01

    Recent interpretations of the D 2d crystal field of U 4+ in β-ThCl 4, α, β-ThBr 4, ThSiO 4 and UCl 4 are discussed in terms of the simplified one-, two- and three-parameter versions of the Angular Overlap Model which are shown to be a handy tool in a trial interpretation of the effect. The variation of the CF parameters with a small D 2 distortion of the coordination is well reproduced by the model.

  7. An in vitro transport model for rapid screening and predicting the permeability of candidate compounds at blood-brain barrier.

    Science.gov (United States)

    Yang, Zhi-Hong; Sun, Xiao; Mei, Chao; Sun, Xiao-Bo; Liu, Xiao-Dong; Chang, Qi

    2011-12-01

    The aim of this study was to design and develop a simple in vitro blood-brain barrier (BBB) permeation model for elementarily and rapidly predicting the permeability of candidate compounds at BBB and further evaluating whether P-glycoprotein (P-gp) affects them across BBB. The model was mainly composed of cultured rat brain microvascular endothelial cells (rBMECs), glass contraption, and micropore membrane. First, we evaluated the model by morphological observation. Second, the restriction effects of paracellular transport were verified by measuring marker probes transport, and monitoring transendothelial electrical resistance (TEER) and leakage. Finally, protein expression and activity of P-gp were confirmed by carrying out Western blot analysis and polarized transport of rhodamine-123 (Rho123) in rBMECs. The rBMECs retained both endothelial cells and BBB features. The rBMECs model reproducibly attained approximately 130 Ω cm² on the steady-state TEER value, and displayed a barrier function to marker probes transport by decreasing the permeability. Protein band of 170 kDa manifested the existence of P-gp in the rBMECs, and the findings of cyclosporin A-sensitive decrease of Rho123 efflux confirmed the presence of P-gp activity. A simple, rapid, and convenient in vitro BBB permeation model was successfully established and applied to evaluate the BBB transport profiles of three natural flavonoids: quercetin, naringenin, and rutin.

  8. An inventory control project in a major Danish company using compound renewal demand models

    DEFF Research Database (Denmark)

    Larsen, Christian; Seiding, Claus Hoe; Teller, Christian

    2008-01-01

    procedures for determining suitable inventory control variables based on the fitted demand distributions and a service-level requirement stated in terms of an order fill rate. Finally, we validated the results of our models against the procedures that had been in use in the company. It was concluded...

  9. Research on odor interaction between aldehyde compounds via a partial differential equation (PDE) model.

    Science.gov (United States)

    Yan, Luchun; Liu, Jiemin; Qu, Chen; Gu, Xingye; Zhao, Xia

    2015-01-28

    In order to explore the odor interaction of binary odor mixtures, a series of odor intensity evaluation tests were performed using both individual components and binary mixtures of aldehydes. Based on the linear relation between the logarithm of odor activity value and odor intensity of individual substances, the relationship between concentrations of individual constituents and their joint odor intensity was investigated by employing a partial differential equation (PDE) model. The obtained results showed that the binary odor interaction was mainly influenced by the mixing ratio of two constituents, but not the concentration level of an odor sample. Besides, an extended PDE model was also proposed on the basis of the above experiments. Through a series of odor intensity matching tests for several different binary odor mixtures, the extended PDE model was proved effective at odor intensity prediction. Furthermore, odorants of the same chemical group and similar odor type exhibited similar characteristics in the binary odor interaction. The overall results suggested that the PDE model is a more interpretable way of demonstrating the odor interactions of binary odor mixtures.

  10. Developing Quantum Chemical and Polyparameter Models for Predicting Environmentally Significant Parameters for New Munition Compounds

    Science.gov (United States)

    2017-05-31

    in fish , plants, and soil invertebrates have been used to build the models. In addition the BCFs for a soil invertebrate (oligochaete Eisenia......Streit B, Nagel R. Tubifex tubifex as a link in food chain transfer of hexachlorobenzene from contaminated sediment to fish . Hydrobiologia

  11. A compound Poisson EOQ model for perishable items with intermittent high and low demand periods

    NARCIS (Netherlands)

    Boxma, O.J.; Perry, D.; Stadje, W.; Zacks, S.

    2012-01-01

    We consider a stochastic EOQ-type model, with demand operating in a two-state random environment. This environment alternates between exponentially distributed periods of high demand and generally distributed periods of low demand. The inventory level starts at some level q, and decreases according

  12. Charge superlattice effects on the electronic structure of a model acceptor graphite intercalation compound

    International Nuclear Information System (INIS)

    Campagnoli, G.; Tosatti, E.

    1981-08-01

    In the present attempt we have considered a model ordered situation (a super-superlattice) where starting from a basic stoichiometry C 8 X, a fraction 1/3 of the molecules acquire one electron, the remaining 2/3 being left neutral. We have performed an electronic structure calculation using tight-binding plus electrostatic (Hartree) self-consistency

  13. Boron Neutron Capture Therapy (BCNT) for the Treatment of Liver Metastases: Biodistribution Studies of Boron Compounds in an Experimental Model

    Energy Technology Data Exchange (ETDEWEB)

    Marcela A. Garabalino; Andrea Monti Hughes; Ana J. Molinari; Elisa M. Heber; Emiliano C. C. Pozzi; Maria E. Itoiz; Veronica A. Trivillin; Amanda E. Schwint; Jorge E. Cardoso; Lucas L. Colombo; Susana Nievas; David W. Nigg; Romina F. Aromando

    2011-03-01

    Abstract We previously demonstrated the therapeutic efficacy of different boron neutron capture therapy (BNCT) protocols in an experimental model of oral cancer. BNCT is based on the selective accumulation of 10B carriers in a tumor followed by neutron irradiation. Within the context of exploring the potential therapeutic efficacy of BNCT for the treatment of liver metastases, the aim of the present study was to perform boron biodistribution studies in an experimental model of liver metastases in rats. Different boron compounds and administration conditions were assayed to determine which administration protocols would potentially be therapeutically useful in in vivo BNCT studies at the RA-3 nuclear reactor. A total of 70 BDIX rats were inoculated in the liver with syngeneic colon cancer cells DHD/K12/TRb to induce the development of subcapsular tumor nodules. Fourteen days post-inoculation, the animals were used for biodistribution studies. We evaluated a total of 11 administration protocols for the boron compounds boronophenylalanine (BPA) and GB-10 (Na210B10H10), alone or combined at different dose levels and employing different administration routes. Tumor, normal tissue, and blood samples were processed for boron measurement by atomic emission spectroscopy. Six protocols proved potentially useful for BNCT studies in terms of absolute boron concentration in tumor and preferential uptake of boron by tumor tissue. Boron concentration values in tumor and normal tissues in the liver metastases model show it would be feasible to reach therapeutic BNCT doses in tumor without exceeding radiotolerance in normal tissue at the thermal neutron facility at RA-3.

  14. Noninvasive estimation of bound and mobile platinum compounds in the kidney using a radiopharmacokinetic model

    International Nuclear Information System (INIS)

    Brechner, R.R.; D'Argenio, D.Z.; Dahalan, R.; Wolf, W.

    1986-01-01

    Nephrotoxicity remains a major limitation in the use of cisplatin [cis-diamminedichloroplatinum(II)]. Although several strategies are in use to limit this serious side effect, none is fully satisfactory. Classical pharmacokinetic studies of cisplatin have been based on blood and urine samples. As nephrotoxicity plays a significant role in the design of the therapeutic strategy, the kidneys should be considered as a separate state in any model formulated for ultimate control purposes. Previous studies of organ pharmacokinetics have relied on population measurements. The authors have developed an organ compartmental model from individual animal data obtained noninvasively. The eight-compartment model used to represent the distribution of cisplatin considers free and bound platinum in plasma, platinum in the erythrocytes, mobile and bound platinum in the kidneys, mobile and bound platinum in the tissues, and platinum in the urine. Data were collected from experiments with anesthetized female rats, after intravenous administration of [195mPt]cisplatin. Both arterial and bladder samples, and multiple images obtained with an Anger camera interfaced to a microcomputer were used. The model was estimated from individual data obtained after injection of a bolus of cisplatin (six animals). The model was validated by using it to predict data obtained from forcing the system with a different input function, a 0.5-h intravenous infusion (three animals). The results of this work show that it is possible to noninvasively study drug kinetics in organs that are not readily accessible to direct measurements in an individual, rather than relying on invasive measurements performed on a population.(ABSTRACT TRUNCATED AT 250 WORDS)

  15. ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 9. Extensible thermodynamic constraints for pure compounds and new model developments.

    Science.gov (United States)

    Diky, Vladimir; Chirico, Robert D; Muzny, Chris D; Kazakov, Andrei F; Kroenlein, Kenneth; Magee, Joseph W; Abdulagatov, Ilmutdin; Frenkel, Michael

    2013-12-23

    ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present article describes the background and implementation for new additions in latest release of TDE. Advances are in the areas of program architecture and quality improvement for automatic property evaluations, particularly for pure compounds. It is shown that selection of appropriate program architecture supports improvement of the quality of the on-demand property evaluations through application of a readily extensible collection of constraints. The basis and implementation for other enhancements to TDE are described briefly. Other enhancements include the following: (1) implementation of model-validity enforcement for specific equations that can provide unphysical results if unconstrained, (2) newly refined group-contribution parameters for estimation of enthalpies of formation for pure compounds containing carbon, hydrogen, and oxygen, (3) implementation of an enhanced group-contribution method (NIST-Modified UNIFAC) in TDE for improved estimation of phase-equilibrium properties for binary mixtures, (4) tools for mutual validation of ideal-gas properties derived through statistical calculations and those derived independently through combination of experimental thermodynamic results, (5) improvements in program reliability and function that stem directly from the recent redesign of the TRC-SOURCE Data Archival System for experimental property values, and (6) implementation of the Peng-Robinson equation of state for binary mixtures, which allows for critical evaluation of mixtures involving supercritical components. Planned future developments are summarized.

  16. Fourier power, subjective distance, and object categories all provide plausible models of BOLD responses in scene-selective visual areas

    Science.gov (United States)

    Lescroart, Mark D.; Stansbury, Dustin E.; Gallant, Jack L.

    2015-01-01

    Perception of natural visual scenes activates several functional areas in the human brain, including the Parahippocampal Place Area (PPA), Retrosplenial Complex (RSC), and the Occipital Place Area (OPA). It is currently unclear what specific scene-related features are represented in these areas. Previous studies have suggested that PPA, RSC, and/or OPA might represent at least three qualitatively different classes of features: (1) 2D features related to Fourier power; (2) 3D spatial features such as the distance to objects in a scene; or (3) abstract features such as the categories of objects in a scene. To determine which of these hypotheses best describes the visual representation in scene-selective areas, we applied voxel-wise modeling (VM) to BOLD fMRI responses elicited by a set of 1386 images of natural scenes. VM provides an efficient method for testing competing hypotheses by comparing predictions of brain activity based on encoding models that instantiate each hypothesis. Here we evaluated three different encoding models that instantiate each of the three hypotheses listed above. We used linear regression to fit each encoding model to the fMRI data recorded from each voxel, and we evaluated each fit model by estimating the amount of variance it predicted in a withheld portion of the data set. We found that voxel-wise models based on Fourier power or the subjective distance to objects in each scene predicted much of the variance predicted by a model based on object categories. Furthermore, the response variance explained by these three models is largely shared, and the individual models explain little unique variance in responses. Based on an evaluation of previous studies and the data we present here, we conclude that there is currently no good basis to favor any one of the three alternative hypotheses about visual representation in scene-selective areas. We offer suggestions for further studies that may help resolve this issue. PMID:26594164

  17. An Integral Model to Provide Reactive and Proactive Services in an Academic CSIRT Based on Business Intelligence

    OpenAIRE

    Walter Fuertes; Francisco Reyes; Paúl Valladares; Freddy Tapia; Theofilos Toulkeridis; Ernesto Pérez

    2017-01-01

    Cyber-attacks have increased in severity and complexity. That requires, that the CERT/CSIRT research and develops new security tools. Therefore, our study focuses on the design of an integral model based on Business Intelligence (BI), which provides reactive and proactive services in a CSIRT, in order to alert and reduce any suspicious or malicious activity on information systems and data networks. To achieve this purpose, a solution has been assembled, that generates information stores, bein...

  18. Reproducing the organic matter model of anthropogenic dark earth of Amazonia and testing the ecotoxicity of functionalized charcoal compounds

    Directory of Open Access Journals (Sweden)

    Carolina Rodrigues Linhares

    2012-05-01

    Full Text Available The objective of this work was to obtain organic compounds similar to the ones found in the organic matter of anthropogenic dark earth of Amazonia (ADE using a chemical functionalization procedure on activated charcoal, as well as to determine their ecotoxicity. Based on the study of the organic matter from ADE, an organic model was proposed and an attempt to reproduce it was described. Activated charcoal was oxidized with the use of sodium hypochlorite at different concentrations. Nuclear magnetic resonance was performed to verify if the spectra of the obtained products were similar to the ones of humic acids from ADE. The similarity between spectra indicated that the obtained products were polycondensed aromatic structures with carboxyl groups: a soil amendment that can contribute to soil fertility and to its sustainable use. An ecotoxicological test with Daphnia similis was performed on the more soluble fraction (fulvic acids of the produced soil amendment. Aryl chloride was formed during the synthesis of the organic compounds from activated charcoal functionalization and partially removed through a purification process. However, it is probable that some aryl chloride remained in the final product, since the ecotoxicological test indicated that the chemical functionalized soil amendment is moderately toxic.

  19. Developing a community based service model for disability: Listening to the needs of all beneficiaries and providers.

    Science.gov (United States)

    Collins, Katrina

    2017-12-11

    To inform the strategic and operational development of a community based service model at the Crann Centre, Cork, Ireland for SB children, adults, their families and providers. A needs assessment was conducted by gathering the views of multiple stakeholder perspectives within the SB community in the geographical region the Centre will serve. The intention is to create project deliverables that are responsive to the needs highlighted through this research. The study used a multi method design with a participatory research approach to explore the needs of SB individuals, families and providers. This involved in depth interviews, focus groups and online surveys. One hundred and fifty-nine respondents contributed to this qualitative needs assessment. The research established a range of psychosocial, clinical, vocational and educational issues causing ongoing difficulties for SB individuals and families. Providers highlighted supports that would benefit the social and clinical wellbeing of persons with SB. Collectively participants in the study reported that there was an absence of coordinated, continuous and comprehensive service delivery for the SB community in the region. This was amplified by geographical location of services and access to relevant supports. Consensus across stakeholders in this research pointed to the necessity for an innovative model of community based provision at the Crann Centre. This was described as offering a service with family at the core of an assets based model of practice. A key finding was the lack of importance placed on the social and emotional development of SB individuals. Traditionally participants described a singular focus on physical health through clinically defined treatment models. The desire for a social model of disability that informed health and wellbeing of SB individuals and families emerged as a prominent recommendation from the research.

  20. Governance in Health - The Need for Exchange and Evidence Comment on "Governance, Government, and the Search for New Provider Models".

    Science.gov (United States)

    Chanturidze, Tata; Obermann, Konrad

    2016-05-17

    Governance in health is cited as one of the key factors in balancing the concerns of the government and public sector with the interests of civil society/private players, but often remains poorly described and operationalized. Richard Saltman and Antonio Duran look at two aspects in the search for new provider models in a context of health markets signalling liberalisation: (i) the role of the government to balance public and private interests and responsibilities in delivering care through modernised governance arrangements, and (ii) the finding that operational complexities may hinder well-designed provider governance models, unless governance reflects country-specific realities. This commentary builds on the discussion by Saltman and Duran, and argues that the concept of governance needs to be clearly defined and operationalized in order to be helpful for policy debate as well as for the development of an applicable framework for performance improvement. It provides a working definition of governance and includes a reflection on the prevailing cultural norms in an organization or society upon which any governance needs to be build. It proposes to explore whether the "evidence-based governance" concept can be introduced to generate knowledge about innovative and effective governance models, and concludes that studies similar to the one by Saltman and Duran can inform this debate. © 2016 by Kerman University of Medical Sciences.

  1. A model of spin crossover in manganese(III) compounds: effects of intra- and intercenter interactions.

    Science.gov (United States)

    Klokishner, Sophia I; Roman, Marianna A; Reu, Oleg S

    2011-11-21

    A microscopic approach to the problem of cooperative spin crossover in the [MnL2]NO3 crystal, which contains Mn(III) ions as structural units, is elaborated on, and the main mechanisms governing this effect are revealed. The proposed model also takes into account the splitting of the low-spin 3T1 (t(2)(4)) and high-spin 5E (t(2)(3)e) terms by the low-symmetry crystal field. The low-spin → high-spin transition has been considered as a cooperative phenomenon driven by interaction of the electronic shells of the Mn(III) ions with the all-around full-symmetric deformation that is extended over the crystal lattice via the acoustic phonon field. The model well explains the observed thermal dependencies of the magnetic susceptibility and the effective magnetic moment.

  2. Oxidation kinetics of model compounds of metabolic waste in supercritical water

    Science.gov (United States)

    Webley, Paul A.; Holgate, Henry R.; Stevenson, David M.; Tester, Jefferson W.

    1990-01-01

    In this NASA-funded study, the oxidation kinetics of methanol and ammonia in supercritical water have been experimentally determined in an isothermal plug flow reactor. Theoretical studies have also been carried out to characterize key reaction pathways. Methanol oxidation rates were found to be proportional to the first power of methanol concentration and independent of oxygen concentration and were highly activated with an activation energy of approximately 98 kcal/mole over the temperature range 480 to 540 C at 246 bar. The oxidation of ammonia was found to be catalytic with an activation energy of 38 kcal/mole over temperatures ranging from 640 to 700 C. An elementary reaction model for methanol oxidation was applied after correction for the effect of high pressure on the rate constants. The conversion of methanol predicted by the model was in good agreement with experimental data.

  3. Selection the Optimum Suppliers Compound Using a Mixed Model of MADM and Fault Tree Analysis

    Directory of Open Access Journals (Sweden)

    Meysam Azimian

    2017-03-01

    Full Text Available In this paper, an integrated approach of MADM and fault tree analysis (FTA is provided for determining the most reliable combination of suppliers for a strategic product in IUT University. At first, risks of suppliers is estimated by defining the indices for evaluating them, determining their relative status indices and using satisfying and SAW methods. Then, intrinsic risks of utilized equipments in the products are qualified and the final integrated risk for equipments is determined. Finally, through all the different scenarios, the best composition of equipment suppliers is selected by defining the palpable top events and fault tree analysis. The contribution of this paper is about proposing an integrated method of MADM and FTA to determine the most reliable suppliers in order to minimize the final risk of providing a product.

  4. The modelling of solar radiation quantities and intensities in a two dimensional compound parabolic collector

    OpenAIRE

    2010-01-01

    M.Ing. A dissertation presented on the basic solar design principles such as sun-earth geometry, energy wavelengths, optics, incidence angles, parabolic collector configurations and design, materials for solar applications, efficiencies, etc to be considered in Solar Concentrating Collector design. These principles were applied in the design and fabrication of a prototype solar collector. The solar collector was tested to verify and correct mathematical models that were generated from exis...

  5. Nucleon-nucleon forces in the quark compound bag model and few-nucleon systems

    International Nuclear Information System (INIS)

    Kalashnikova, Yu.S.; Narodetskij, I.M.

    1984-01-01

    Role of quark-gluon degrees of freedom is discussed in nucleon-nucleon scattering at low and intermediate energies. It is shown that the existence of six-quark hags fixes the form of NN potential at small distances, which leads to the P-matrix satisfying the criterion of Jaffe and Low. The dynamical model of three-nucleon system is discussed taking into accoint the contribution of six-quark bags

  6. Emerging Business Models in Education Provisioning: A Case Study on Providing Learning Support as Education-as-a-Service

    Directory of Open Access Journals (Sweden)

    Loina Prifti

    2017-09-01

    Full Text Available This study aims to give a deeper understanding on emerging business models in the context of education. Industry 4.0/the Industrial Internet in general and especially recent advances in cloud computing enable a new kind of service offering in the education sector and lead to new business models for education: Education-as-a-Service (EaaS. Within EaaS, learning, and teaching contents are delivered as services. By combining a literature review with a qualitative case study, this paper makes a three-fold contribution to the field of business models in education: First, we provide a theoretical definition for a common understanding of EaaS. Second, we present the state-of-the-art research on this new paradigm. Third, in the case study we describe a “best practices” business model of an existing EaaS provider. These insights build a theoretical foundation for further research in this area. The paper concludes with a research agenda for further research in this emerging field.

  7. A Mathematical Model of Metabolism and Regulation Provides a Systems-Level View of How Escherichia coli Responds to Oxygen

    Directory of Open Access Journals (Sweden)

    Michael eEderer

    2014-03-01

    Full Text Available The efficient redesign of bacteria for biotechnological purposes, such as biofuel production, waste disposal or specific biocatalytic functions, requires a quantitative systems-level understanding of energy supply, carbon and redox metabolism. The measurement of transcript levels, metabolite concentrations and metabolic fluxes per se gives an incomplete picture. An appreciation of the interdependencies between the different measurement values is essential for systems-level understanding. Mathematical modeling has the potential to provide a coherent and quantitative description of the interplay between gene expression, metabolite concentrations and metabolic fluxes. Escherichia coli undergoes major adaptations in central metabolism when the availability of oxygen changes. Thus, an integrated description of the oxygen response provides a benchmark of our understanding of carbon, energy and redox metabolism. We present the first comprehensive model of the central metabolism of E. coli that describes steady-state metabolism at different levels of oxygen availability. Variables of the model are metabolite concentrations, gene expression levels, transcription factor activities, metabolic fluxes and biomass concentration. We analyze the model with respect to the production capabilities of central metabolism of E. coli. In particular, we predict how precursor and biomass concentration are affected by product formation.

  8. Preliminary results of an attempt to provide soil moisture datasets in order to verify numerical weather prediction models

    International Nuclear Information System (INIS)

    Cassardo, C.; Loglisci, N.

    2005-01-01

    In the recent years, there has been a significant growth in the recognition of the soil moisture importance in large-scale hydrology and climate modelling. Soil moisture is a lower boundary condition, which rules the partitioning of energy in terms of sensible and latent heat flux. Wrong estimations of soil moisture lead to wrong simulation of the surface layer evolution and hence precipitations and cloud cover forecasts could be consequently affected. This is true for large scale medium-range weather forecasts as well as for local-scale short range weather forecasts, particularly in those situations in which local convection is well developed. Unfortunately; despite the importance of this physical parameter there are only few soil moisture data sets sparse in time and in space around in the world. Due to this scarcity of soil moisture observations, we developed an alternative method to provide soil moisture datasets in order to verify numerical weather prediction models. In this paper are presented the preliminary results of an attempt to verify soil moisture fields predicted by a mesoscale model. The data for the comparison were provided by the simulations of the diagnostic land surface scheme LSPM (Land Surface Process Model), widely used at the Piedmont Regional Weather Service for agro-meteorological purposes. To this end, LSPM was initialized and driven by Synop observations, while the surface (vegetation and soil) parameter values were initialized by ECOCLIMAP global dataset at 1km 2 resolution

  9. Rheological and thermophysical properties of model compounds for ice-cream with reduced fat and sugar

    Directory of Open Access Journals (Sweden)

    Drago Šubarić

    2010-06-01

    Full Text Available The aim of this research was to investigate the effect of hydrocolloid carrageenan, native tapioca starch and powdered whey on viscosity and thermophysical properties of model ice-cream mixtures with reduced content of sugar and fat. Measurements were performed immediately after mixture preparation and after two months of storage at -18 °C. Results showed that rheological properties of model ice-cream mixtures with reduced content of sugar and fat can be improved by addition of starch and whey, particularly at low temperatures (0 and -5 °C. Improvement of properties at low temperatures is particularly important for before mentioned group of products, as well as the fact that raw materials used in the recipes are cost effective and have high nutritive value. Two-month storage at -18 °C resulted in increase of rheological parameters of all investigated samples. Freeze and thaw temperatures of model mixtures were not changed significantly after two months of storage. On the other hand, enthalpies of freezing and thawing have after storage in the most cases decreased.

  10. Variable trajectory model for regional assessments of air pollution from sulfur compounds.

    Energy Technology Data Exchange (ETDEWEB)

    Powell, D.C.; McNaughton, D.J.; Wendell, L.L.; Drake, R.L.

    1979-02-01

    This report describes a sulfur oxides atmospheric pollution model that calculates trajectories using single-layer historical wind data as well as chemical transformation and deposition following discrete contaminant air masses. Vertical diffusion under constraints is calculated, but all horizontal dispersion is a funcion of trajectory variation. The ground-level air concentrations and deposition are calculated in a rectangular area comprising the northeastern United States and southeastern Canada. Calculations for a 29-day assessment period in April 1974 are presented along with a limited verification. Results for the studies were calculated using a source inventory comprising 61% of the anthropogenic SO/sub 2/ emissions. Using current model parameterization levels, predicted concentration values are most sensitive to variations in dry deposition of SO/sub 2/, wet deposition of sulfate, and transformation of SO/sub 2/ to sulfate. Replacing the variable mixed-layer depth and variable stability features of the model with constant definitions of each results in increased ground-level concentration predicions for SO/sub 2/ and particularly for sulfate.

  11. Biotransformation model of neutral and weakly polar organic compounds in fish incorporating internal partitioning.

    Science.gov (United States)

    Kuo, Dave T F; Di Toro, Dominic M

    2013-08-01

    A model for whole-body in vivo biotransformation of neutral and weakly polar organic chemicals in fish is presented. It considers internal chemical partitioning and uses Abraham solvation parameters as reactivity descriptors. It assumes that only chemicals freely dissolved in the body fluid may bind with enzymes and subsequently undergo biotransformation reactions. Consequently, the whole-body biotransformation rate of a chemical is retarded by the extent of its distribution in different biological compartments. Using a randomly generated training set (n = 64), the biotransformation model is found to be: log (HLφfish ) = 2.2 (±0.3)B - 2.1 (±0.2)V - 0.6 (±0.3) (root mean square error of prediction [RMSE] = 0.71), where HL is the whole-body biotransformation half-life in days, φfish is the freely dissolved fraction in body fluid, and B and V are the chemical's H-bond acceptance capacity and molecular volume. Abraham-type linear free energy equations were also developed for lipid-water (Klipidw ) and protein-water (Kprotw ) partition coefficients needed for the computation of φfish from independent determinations. These were found to be 1) log Klipidw  = 0.77E - 1.10S - 0.47A - 3.52B + 3.37V + 0.84 (in Lwat /kglipid ; n = 248, RMSE = 0.57) and 2) log Kprotw  = 0.74E - 0.37S - 0.13A - 1.37B + 1.06V - 0.88 (in Lwat /kgprot ; n = 69, RMSE = 0.38), where E, S, and A quantify dispersive/polarization, dipolar, and H-bond-donating interactions, respectively. The biotransformation model performs well in the validation of HL (n = 424, RMSE = 0.71). The predicted rate constants do not exceed the transport limit due to circulatory flow. Furthermore, the model adequately captures variation in biotransformation rate between chemicals with varying log octanol-water partitioning coefficient, B, and V and exhibits high degree of independence from the choice of training chemicals. The

  12. Determining Nurse Aide Staffing Requirements to Provide Care Based on Resident Workload: A Discrete Event Simulation Model.

    Science.gov (United States)

    Schnelle, John F; Schroyer, L Dale; Saraf, Avantika A; Simmons, Sandra F

    2016-11-01

    Nursing aides provide most of the labor-intensive activities of daily living (ADL) care to nursing home (NH) residents. Currently, most NHs do not determine nurse aide staffing requirements based on the time to provide ADL care for their unique resident population. The lack of an objective method to determine nurse aide staffing requirements suggests that many NHs could be understaffed in their capacity to provide consistent ADL care to all residents in need. Discrete event simulation (DES) mathematically models key work parameters (eg, time to provide an episode of care and available staff) to predict the ability of the work setting to provide care over time and offers an objective method to determine nurse aide staffing needs in NHs. This study had 2 primary objectives: (1) to describe the relationship between ADL workload and the level of nurse aide staffing reported by NHs; and, (2) to use a DES model to determine the relationship between ADL workload and nurse aide staffing necessary for consistent, timely ADL care. Minimum Data Set data related to the level of dependency on staff for ADL care for residents in over 13,500 NHs nationwide were converted into 7 workload categories that captured 98% of all residents. In addition, data related to the time to provide care for the ADLs within each workload category was used to calculate a workload score for each facility. The correlation between workload and reported nurse aide staffing levels was calculated to determine the association between staffing reported by NHs and workload. Simulations to project staffing requirements necessary to provide ADL care were then conducted for 65 different workload scenarios, which included 13 different nurse aide staffing levels (ranging from 1.6 to 4.0 total hours per resident day) and 5 different workload percentiles (ranging from the 5th to the 95th percentile). The purpose of the simulation model was to determine the staffing necessary to provide care within each workload

  13. Neuroprotective effects of compounds with antioxidant and anti-inflammatory properties in a Drosophila model of Parkinson's disease

    Directory of Open Access Journals (Sweden)

    Yang Yufeng

    2009-09-01

    Full Text Available Abstract Background Parkinson's disease (PD is the most common movement disorder. Extrapyramidal motor symptoms stem from the degeneration of the dopaminergic pathways in patient brain. Current treatments for PD are symptomatic, alleviating disease symptoms without reversing or retarding disease progression. Although the cause of PD remains unknown, several pathogenic factors have been identified, which cause dopaminergic neuron (DN death in the substantia nigra (SN. These include oxidative stress, mitochondrial dysfunction, inflammation and excitotoxicity. Manipulation of these factors may allow the development of disease-modifying treatment strategies to slow neuronal death. Inhibition of DJ-1A, the Drosophila homologue of the familial PD gene DJ-1, leads to oxidative stress, mitochondrial dysfunction, and DN loss, making fly DJ-1A model an excellent in vivo system to test for compounds with therapeutic potential. Results In the present study, a Drosophila DJ-1A model of PD was used to test potential neuroprotective drugs. The drugs applied are the Chinese herb celastrol, the antibiotic minocycline, the bioenergetic amine coenzyme Q10 (coQ10, and the glutamate antagonist 2,3-dihydroxy-6-nitro-7-sulphamoylbenzo[f]-quinoxaline (NBQX. All of these drugs target pathogenic processes implicated in PD, thus constitute mechanism-based treatment strategies. We show that celastrol and minocycline, both having antioxidant and anti-inflammatory properties, confer potent dopaminergic neuroprotection in Drosophila DJ-1A model, while coQ10 shows no protective effect. NBQX exerts differential effects on cell survival and brain dopamine content: it protects against DN loss but fails to restore brain dopamine level. Conclusion The present study further validates Drosophila as a valuable model for preclinical testing of drugs with therapeutic potential for neurodegenerative diseases. The lower cost and amenability to high throughput testing make Drosophila PD

  14. A Hybrid Artificial Reputation Model Involving Interaction Trust, Witness Information and the Trust Model to Calculate the Trust Value of Service Providers

    Directory of Open Access Journals (Sweden)

    Gurdeep Singh Ransi

    2014-02-01

    Full Text Available Agent interaction in a community, such as the online buyer-seller scenario, is often uncertain, as when an agent comes in contact with other agents they initially know nothing about each other. Currently, many reputation models are developed that help service consumers select better service providers. Reputation models also help agents to make a decision on who they should trust and transact with in the future. These reputation models are either built on interaction trust that involves direct experience as a source of information or they are built upon witness information also known as word-of-mouth that involves the reports provided by others. Neither the interaction trust nor the witness information models alone succeed in such uncertain interactions. In this paper we propose a hybrid reputation model involving both interaction trust and witness information to address the shortcomings of existing reputation models when taken separately. A sample simulation is built to setup buyer-seller services and uncertain interactions. Experiments reveal that the hybrid approach leads to better selection of trustworthy agents where consumers select more reputable service providers, eventually helping consumers obtain more gains. Furthermore, the trust model developed is used in calculating trust values of service providers.

  15. Complexation modeling of uranium and other actinides by organic compounds of natural or synthetic origin

    International Nuclear Information System (INIS)

    Bouby, M.

    1998-01-01

    The behaviour of nuclear wastes raises many questions, the answers of which require a precise knowledge of the physical, chemical and biological processes affecting the properties of the radio-elements present in the wastes. Three ways of research are approached. The results obtained give some elements of answer to these questions. The experimental methods that have been used are the neutron activation analysis, the UV-visible spectrophotometry, and the time-resolved laser spectro-fluorimetry. The analysis of the results has permitted to model part of the phenomena evidenced by using suitable ionic force correction models (Davies or MSA type) when chemical equilibria have been considered. The main results show: the bio-sorption capacities of Mycobacterium phlei microorganism with respect to UO 2 2+ and NpO 2+ cations such as: Q eq (UO 2 2+ ) = 60 and Q eq (NpO 2+ ) = 444 moles of cation per g of dry biomass; the retention capacities, in various leaching conditions, of this bacteria of the preliminarily adsorbed ions; the complexation properties of two siderophores with respect to UO 2 2+ , U 4+ and Th 4+ cations. One siderophore, Pyoverdine A, shows a selectiveness which is explained by the value of the thermodynamic equilibrium constant determined for each cation using the same model: K(UO 2 2+ ) 4+ ) 4+ ). The behaviour in highly acid environment (HCl and HClO 4 up to 12 M) of acylisoxazolone HPBI (1-phenyl-4-benzoyl-5-isoxazolone) and the value of its acidity thermodynamical constant (0.13 th 4 and CF 3 SO 3 H up to 12 M). It seems that a complexation between uranyl and the counter-ions present in the solution occurs. (J.S.)

  16. QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening

    Science.gov (United States)