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Sample records for model compounds provide

  1. Aqueous and Tissue Residue-Based Interspecies Correlation Estimation Models Provide Conservative Hazard Estimates for Aromatic Compounds

    Science.gov (United States)

    Interspecies correlation estimation (ICE) models were developed for 30 nonpolar aromatic compounds to allow comparison of prediction accuracy between 2 data compilation approaches. Type 1 models used data combined across studies, and type 2 models used data combined only within s...

  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. Integrated modelling of two xenobiotic organic compounds

    DEFF Research Database (Denmark)

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

    2006-01-01

    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....

  4. 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%.

  5. Compound leaf development in model plant species.

    Science.gov (United States)

    Bar, Maya; Ori, Naomi

    2015-02-01

    Plant leaves develop in accordance with a common basic program, which is flexibly adjusted to the species, developmental stage and environment. Two key stages of leaf development are morphogenesis and differentiation. In the case of compound leaves, the morphogenesis stage is prolonged as compared to simple leaves, allowing for the initiation of leaflets. Here, we review recent advances in the understanding of how plant hormones and transcriptional regulators modulate compound leaf development, yielding a substantial diversity of leaf forms, focusing on four model compound leaf organisms: cardamine (Cardamine hirsuta), tomato (Solanum lycopersicum), medicago (Medicago truncatula) and pea (Pisum sativum).

  6. NUMERICAL MODELING OF COMPOUND CHANNEL FLOWS

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A numerical model capable of predicting flow characteristics in a compound channel was established with the 3-D steady continuity and momentum equations along with the transport equations for turbulence kinetic energy and dissipation rate. Closure was achieved with the aid of algebraic relations for turbulent shear stresses. The above equations were discretized with implicit difference approach and solved with a step method along the flow direction. The computational results showing the lateral distribution of vertical average velocities and the latio of total flow in the compound channel agree well with the available experimental data.

  7. Two Predictions of a Compound Cue Model of Priming

    OpenAIRE

    Walenski, Matthew

    2003-01-01

    This paper examines two predictions of the compound cue model of priming (Ratcliff and McKoon, 1988). While this model has been used to provide an account of a wide range of priming effects, it may not actually predict priming in these or other circumstances. In order to predict priming effects, the compound cue model relies on an assumption that all items have the same number of associates. This assumption may be true in only a restricted number of cases. This paper demonstrates that when th...

  8. 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

  9. Synthesis of a naphthalene-hydroxynaphthalene polymer model compound

    Energy Technology Data Exchange (ETDEWEB)

    1991-10-02

    The objective of this project was the synthesis of one pound of a new naphthalene-hydroxynaphthalene polymer model compound for use in coal combustion studies. Since this compound was an unreported compound, this effort also required the development of a synthetic route to this compound (including routes to the unique and unreported intermediates leading to its synthesis).

  10. A COMPOUND POISSON MODEL FOR LEARNING DISCRETE BAYESIAN NETWORKS

    Institute of Scientific and Technical Information of China (English)

    Abdelaziz GHRIBI; Afif MASMOUDI

    2013-01-01

    We introduce here the concept of Bayesian networks, in compound Poisson model, which provides a graphical modeling framework that encodes the joint probability distribution for a set of random variables within a directed acyclic graph. We suggest an approach proposal which offers a new mixed implicit estimator. We show that the implicit approach applied in compound Poisson model is very attractive for its ability to understand data and does not require any prior information. A comparative study between learned estimates given by implicit and by standard Bayesian approaches is established. Under some conditions and based on minimal squared error calculations, we show that the mixed implicit estimator is better than the standard Bayesian and the maximum likelihood estimators. We illustrate our approach by considering a simulation study in the context of mobile communication networks.

  11. Compound fuzzy model for thermal performance of refrigeration compressors

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The fuzzy method is introduced to the calculation of thermal performance of refrigeration compressors. A compound model combining classical thermodynamic theory and fuzzy theory is presented and compared with a simple fuzzy model without classical thermodynamic fundamentals. Case study of refrigeration compressors shows that the compound fuzzy model and the simple fuzzy model are both more efficient than the classical thermodynamic method. However, the compound fuzzy model is of better precision and adaptability.

  12. Marine Antimicrobial Peptides: Nature Provides Templates for the Design of Novel Compounds against Pathogenic Bacteria

    Directory of Open Access Journals (Sweden)

    Annarita Falanga

    2016-05-01

    Full Text Available The discovery of antibiotics for the treatment of bacterial infections brought the idea that bacteria would no longer endanger human health. However, bacterial diseases still represent a worldwide treat. The ability of microorganisms to develop resistance, together with the indiscriminate use of antibiotics, is mainly responsible for this situation; thus, resistance has compelled the scientific community to search for novel therapeutics. In this scenario, antimicrobial peptides (AMPs provide a promising strategy against a wide array of pathogenic microorganisms, being able to act directly as antimicrobial agents but also being important regulators of the innate immune system. This review is an attempt to explore marine AMPs as a rich source of molecules with antimicrobial activity. In fact, the sea is poorly explored in terms of AMPs, but it represents a resource with plentiful antibacterial agents performing their role in a harsh environment. For the application of AMPs in the medical field limitations correlated to their peptide nature, their inactivation by environmental pH, presence of salts, proteases, or other components have to be solved. Thus, these peptides may act as templates for the design of more potent and less toxic compounds.

  13. Karrikin and Cyanohydrin Smoke Signals Provide Clues to New Endogenous Plant Signaling Compounds

    Institute of Scientific and Technical Information of China (English)

    Gavin R. Flematti; Mark T. Waters; Adrian Scaffidi; David J. Merritt; Emilio L. Ghisalberti; Kingsley W. Dixon; Steven M. Smith

    2013-01-01

    Two new types of signaling compounds have been discovered in wildfire smoke due to their ability to stimulate seed germination.The first discovered were karrikins,which share some structural similarity with the strigolactone class of plant hormones,and both signal through a common F-box protein.However,karrikins and strigolactones operate through otherwise distinct signaling pathways,each distinguished by a specific α/β hydrolase protein.Genetic analysis suggests that plants contain endogenous compounds that signal specifically through the karrikin pathway.The other active compounds discovered in smoke are cyanohydrins that release germination-stimulating cyanide upon hydrolysis.Cyanohydrins occur widely in plants and have a role in defense against other organisms,but an additional role in endogenous cyanide signaling should also now be considered.

  14. 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.

  15. Assessing Uncertainty of Interspecies Correlation Estimation Models for Aromatic Compounds

    Science.gov (United States)

    We developed Interspecies Correlation Estimation (ICE) models for aromatic compounds containing 1 to 4 benzene rings to assess uncertainty in toxicity extrapolation in two data compilation approaches. ICE models are mathematical relationships between surrogate and predicted test ...

  16. 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:...

  17. Designing Multi-target Compound Libraries with Gaussian Process Models.

    Science.gov (United States)

    Bieler, Michael; Reutlinger, Michael; Rodrigues, Tiago; Schneider, Petra; Kriegl, Jan M; Schneider, Gisbert

    2016-05-01

    We present the application of machine learning models to selecting G protein-coupled receptor (GPCR)-focused compound libraries. The library design process was realized by ant colony optimization. A proprietary Boehringer-Ingelheim reference set consisting of 3519 compounds tested in dose-response assays at 11 GPCR targets served as training data for machine learning and activity prediction. We compared the usability of the proprietary data with a public data set from ChEMBL. Gaussian process models were trained to prioritize compounds from a virtual combinatorial library. We obtained meaningful models for three of the targets (5-HT2c , MCH, A1), which were experimentally confirmed for 12 of 15 selected and synthesized or purchased compounds. Overall, the models trained on the public data predicted the observed assay results more accurately. The results of this study motivate the use of Gaussian process regression on public data for virtual screening and target-focused compound library design.

  18. 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.

  19. 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.

  20. Five-descriptor model to predict the chromatographic sequence of natural compounds.

    Science.gov (United States)

    Hou, Shuying; Wang, Jinhua; Li, Zhangming; Wang, Yang; Wang, Ying; Yang, Songling; Xu, Jia; Zhu, Wenliang

    2016-03-01

    Despite the recent introduction of mass detection techniques, ultraviolet detection is still widely applied in the field of the chromatographic analysis of natural medicines. Here, a neural network cascade model consisting of nine small artificial neural network units was innovatively developed to predict the chromatographic sequence of natural compounds by integrating five molecular descriptors as the input. A total of 117 compounds of known structure were collected for model building. The order of appearance of each compound was determined in gradient chromatography. Strong linear correlation was found between the predicted and actual chromatographic position orders (Spearman's rho = 0.883, p chromatographic order of multiple compounds. A case study shows that chromatographic sequence prediction based on a neural network cascade facilitated compound identification in the chromatographic fingerprint of Radix Salvia miltiorrhiza. For natural medicines of known compound composition, our method provides a feasible means for identifying the constituents of interest when only ultraviolet detection is available.

  1. using stereochemistry models in teaching organic compounds ...

    African Journals Online (AJOL)

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    (ii) provide the students with basic knowledge in chemical concepts and ... ethanol, ethan-l-ol and ethyl alcohol in some textbooks and they are the same. ... Considering class level, what is the performance of the students in naming organic.

  2. A Compound model for the origin of Earth's water

    CERN Document Server

    Torres, K de Souza; Izidoro, A; 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 w...

  3. A Workforce Design Model: Providing Energy to Organizations in Transition

    Science.gov (United States)

    Halm, Barry J.

    2011-01-01

    The purpose of this qualitative study was to examine the change in performance realized by a professional services organization, which resulted in the Life Giving Workforce Design (LGWD) model through a grounded theory research design. This study produced a workforce design model characterized as an organizational blueprint that provides virtuous…

  4. Kineic Modelling of Degradation of Organic Compounds in Soils

    Institute of Scientific and Technical Information of China (English)

    WANGZONGSHENG; ZHANGSHUIMING; 等

    1997-01-01

    A set of equations in suggested to describe the kinetics of degradation of organic ompounds applied to soils ad the kinetics of growth of the inolved microorganisms:-dx/dt=jx+kxm dm/dt=-fm+gxm where x is the concentration of organic compound at time t,m is the numer of microorganisms capable of degrading the organic compound at time t,while j,k,f and g are positive constants,This model can satisfactorily be used to explain the degradation curve of organic compounds and the growth curve of the involved microorganisms.

  5. 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.

  6. Aroma compound sorption by oak wood in a model wine.

    Science.gov (United States)

    Ramirez Ramirez, G; Lubbers, S; Charpentier, C; Feuillat, M; Voilley, A; Chassagne, D

    2001-08-01

    Oak wood used for wine barrels was immersed into a model wine containing eight aroma compounds (e.g., aromatic and terpene alcohols, ethyl esters, and aldehyde), for which activity coefficients in water and model wine were determined using the mutual solubility measurement. A mass balance of these volatiles considering their reactivity in model wine was established. For most of the studied aroma compounds, and mainly for linalool and ethyl octanoate, a sorption behavior into wood was reported for the first time. This phenomenon was selective and could not be related to the solubilities in model wine and hydrophobicities of the studied aroma compounds, suggesting that acid-base and polar characteristics of wood were more involved in this sorption mechanism. This study has also shown that the level of sorption is a function of the ratio of wood surface area/solution volume.

  7. 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.

  8. Modeling organic compounds in the estuarine and coastal environment

    NARCIS (Netherlands)

    R.W.P.M. Laane; D. van de Meent; P. de Voogt; J. Parsons; J. Hendriks; J. van Gils

    2011-01-01

    This chapter describes the historical development and present applications of water-quality models for organic chemical compounds (e.g., polychlorinated biphenyls (PCBs) and polycyclic aromatic hydrocarbons (PAHs)). Various types of water-quality models are described, varying in the amount of compar

  9. Trust Your Cloud Service Provider: User Based Crypto Model. Sitanaboina

    Directory of Open Access Journals (Sweden)

    Sri Lakshmi Parvathi

    2014-10-01

    Full Text Available In Data Storage as a Service (STaaS cloud computing environment, the equipment used for business operations can be leased from a single service provider along with the application, and the related business data can be stored on equipment provided by the same service provider. This type of arrangement can help a company save on hardware and software infrastructure costs, but storing the company’s data on the service provider’s equipment raises the possibility that important business information may be improperly disclosed to others [1]. Some researchers have suggested that user data stored on a service-provider’s equipment must be encrypted [2]. Encrypting data prior to storage is a common method of data protection, and service providers may be able to build firewalls to ensure that the decryption keys associated with encrypted user data are not disclosed to outsiders. However, if the decryption key and the encrypted data are held by the same service provider, it raises the possibility that high-level administrators within the service provider would have access to both the decryption key and the encrypted data, thus presenting a risk for the unauthorized disclosure of the user data. we in this paper provides an unique business model of cryptography where crypto keys are distributed across the user and the trusted third party(TTP with adoption of such a model mainly the CSP insider attack an form of misuse of valuable user data can be treated secured.

  10. Service Model for Multi-Provider IP Service Management

    Institute of Scientific and Technical Information of China (English)

    YU Cheng-zhi; SONG Han-tao; LIU Li

    2005-01-01

    In order to solve the problems associated with Internet IP services management, a generic service model for multi-provider IP service management is proposed, which is based on a generalization of the bandwidth broker idea introduced in the differentiated services (DiffServ) environment. This model consists of a hierarchy of service brokers, which makes it fit into providing end-to-end Internet services with QoS support. A simple and scalable mechanism is used to communicate with other cooperative domains to enable customers to dynamically setup services connections over multiple DiffServ domains. The simulation results show that the proposed model is real-time, which can deal with many flow requests in a short period of time, so that it is fit for the service management in a reasonably large network.

  11. Modeling toxic compounds from nitric oxide emission measurements

    Science.gov (United States)

    Vallero, Daniel A.; Peirce, Jeffrey; Cho, Ki Don

    Determining the amount and rate of degradation of toxic pollutants in soil and groundwater is difficult and often requires invasive techniques, such as deploying extensive monitoring well networks. Even with these networks, degradation rates across entire systems cannot readily be extrapolated from the samples. When organic compounds are degraded by microbes, especially nitrifying bacteria, oxides or nitrogen (NO x) are released to the atmosphere. Thus, the flux of nitric oxide (NO) from the soil to the lower troposphere can be used to predict the rate at which organic compounds are degraded. By characterizing and applying biogenic and anthropogenic processes in soils the rates of degradation of organic compounds. Toluene was selected as a representative of toxic aromatic compounds, since it is inherently toxic, it is a substituted benzene compound and is listed as a hazardous air pollutant under Section 12 of the Clean Air Act Amendments of 1990. Measured toluene concentrations in soil, microbial population growth and NO fluxes in chamber studies were used to develop and parameterize a numerical model based on carbon and nitrogen cycling. These measurements, in turn, were used as indicators of bioremediation of air toxic (i.e. toluene) concentrations. The model found that chemical concentration, soil microbial abundance, and NO production can be directly related to the experimental results (significant at P hydrocarbons and oxides of nitrogen. As such, the model may be a tool for decision makers in ozone non-attainment areas.

  12. Insect antifeedant activity of clerodane diterpenes and related model compounds

    NARCIS (Netherlands)

    Klein Gebbinck, E.A.; Jansen, B.J.M.; Groot, de Æ.

    2002-01-01

    A comprehensive compilation of all test results on the insect antifeedant activity of clerodane diterpenes and related model compounds is reported. To increase the compatibility of data from different sources, some of the results reported in the literature have been converted into a standardized for

  13. 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.

  14. 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

  15. Speciation of volatile organic compound emissions for regional air quality modeling of particulate matter and ozone

    Science.gov (United States)

    Makar, P. A.; Moran, M. D.; Scholtz, M. T.; Taylor, A.

    2003-01-01

    mixtures, and that separate treatment for these groups may be required in future air quality model simulations. The post-processing model used here overestimates the organic particle formation relative to measurements, lacks the complexity of a regional air quality model, and is not intended as an alternative to the latter. Results from the post-processing model do, however, provide guidance for the treatment of organic gases and particles in future air quality modeling work. Future air quality model simulations should attempt to speciate primary particulate organic compounds and include more detailed organic compound classes. Future emissions profile measurements should speciate gaseous high-molecular-mass organic compounds and primary organics emitted in particulate form (primary particle emissions are only available as a total particulate mass in currently available emissions data).

  16. Provider practice models in ambulatory oncology practice: analysis of productivity, revenue, and provider and patient satisfaction.

    Science.gov (United States)

    Buswell, Lori A; Ponte, Patricia Reid; Shulman, Lawrence N

    2009-07-01

    Physicians, nurse practitioners, and physician assistants often work in teams to deliver cancer care in ambulatory oncology practices. This is likely to become more prevalent as the demand for oncology services rises, and the number of providers increases only slightly.

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

    Energy Technology Data Exchange (ETDEWEB)

    Taghipour, Fariborz; Evans, Greg J. E-mail: evansg@chem-eng.toronto.edu

    2002-06-01

    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.

  18. Can quantum probability provide a new direction for cognitive modeling?

    Science.gov (United States)

    Pothos, Emmanuel M; Busemeyer, Jerome R

    2013-06-01

    Classical (Bayesian) probability (CP) theory has led to an influential research tradition for modeling cognitive processes. Cognitive scientists have been trained to work with CP principles for so long that it is hard even to imagine alternative ways to formalize probabilities. However, in physics, quantum probability (QP) theory has been the dominant probabilistic approach for nearly 100 years. Could QP theory provide us with any advantages in cognitive modeling as well? Note first that both CP and QP theory share the fundamental assumption that it is possible to model cognition on the basis of formal, probabilistic principles. But why consider a QP approach? The answers are that (1) there are many well-established empirical findings (e.g., from the influential Tversky, Kahneman research tradition) that are hard to reconcile with CP principles; and (2) these same findings have natural and straightforward explanations with quantum principles. In QP theory, probabilistic assessment is often strongly context- and order-dependent, individual states can be superposition states (that are impossible to associate with specific values), and composite systems can be entangled (they cannot be decomposed into their subsystems). All these characteristics appear perplexing from a classical perspective. However, our thesis is that they provide a more accurate and powerful account of certain cognitive processes. We first introduce QP theory and illustrate its application with psychological examples. We then review empirical findings that motivate the use of quantum theory in cognitive theory, but also discuss ways in which QP and CP theories converge. Finally, we consider the implications of a QP theory approach to cognition for human rationality.

  19. 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.

  20. 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.

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

    OpenAIRE

    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-...

  2. BAYESIAN ESTIMATION IN SHARED COMPOUND POISSON FRAILTY MODELS

    Directory of Open Access Journals (Sweden)

    David D. Hanagal

    2015-06-01

    Full Text Available In this paper, we study the compound Poisson distribution as the shared frailty distribution and two different baseline distributions namely Pareto and linear failure rate distributions for modeling survival data. We are using the Markov Chain Monte Carlo (MCMC technique to estimate parameters of the proposed models by introducing the Bayesian estimation procedure. In the present study, a simulation is done to compare the true values of parameters with the estimated values. We try to fit the proposed models to a real life bivariate survival data set of McGrilchrist and Aisbett (1991 related to kidney infection. Also, we present a comparison study for the same data by using model selection criterion, and suggest a better frailty model out of two proposed frailty models.

  3. 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…

  4. 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…

  5. Direct reduction of nickel catalyst with model bio-compounds

    OpenAIRE

    Cheng, F; Dupont, V; Twigg, MV

    2017-01-01

    The effects of temperature and S/C on the reduction extent and kinetics of a steam reforming NiO/α-Al₂O₃ catalyst were systematically investigated using five bio-compounds commonly produced during the fermentation, pyrolysis and gasification processes of biomass (acetic acid, ethanol, acetone, furfural and glucose). Reduction was also performed with methane and hydrogen for comparison. Kinetic modelling was applied to the NiO conversion range of 0–50% using the Handcock and Sharp method. The ...

  6. A Simple Model for Oxygen Conduction in Some Perovskite Compounds

    OpenAIRE

    Totsuji, Chieko

    1996-01-01

    A simple model for oxygen ion conduction in perovskite compounds is proposed. The potential for an oxygen ion is calculated as the sum of the long range Coulomb potential and short range repulsive potential in a cubic lattice. The activation energy is estimated as the difference in the values of potential at the barrier and at the stable site. When appropriate conditions are satisfied, the activation energy has a minimum as a function of lattice constant in accordance with recent experiments.

  7. Multivariate Statistical Modelling of Compound Events via Pair-Copula Constructions: Analysis of Floods in Ravenna

    Science.gov (United States)

    Bevacqua, Emanuele; Maraun, Douglas; Hobæk Haff, Ingrid; Widmann, Martin; Vrac, Mathieu

    2017-04-01

    Compound events are multivariate extreme events in which the individual contributing variables may not be extreme themselves, but their joint - dependent - occurrence causes an extreme impact. The conventional univariate statistical analysis cannot give accurate information regarding the multivariate nature of these events. We develop a conceptual model, implemented via pair-copula constructions, which allows for the quantification of the risk associated with compound events in present day and future climate, as well as the uncertainty estimates around such risk. The model includes meteorological predictors which provide insight into both the involved physical processes, and the temporal variability of CEs. Moreover, this model provides multivariate statistical downscaling of compound events. Downscaling of compound events is required to extend their risk assessment to the past or future climate, where climate models either do not simulate realistic values of the local variables driving the events, or do not simulate them at all. Based on the developed model, we study compound floods, i.e. joint storm surge and high river runoff, in Ravenna (Italy). To explicitly quantify the risk, we define the impact of compound floods as a function of sea and river levels. We use meteorological predictors to extend the analysis to the past, and get a more robust risk analysis. We quantify the uncertainties of the risk analysis observing that they are very large due to the shortness of the available data, though this may also be the case in other studies where they have not been estimated. Ignoring the dependence between sea and river levels would result in an underestimation of risk, in particular the expected return period of the highest compound flood observed increases from about 20 to 32 years when switching from the dependent to the independent case.

  8. Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases.

    Science.gov (United States)

    Nidhi; Glick, Meir; Davies, John W; Jenkins, Jeremy L

    2006-01-01

    Target identification is a critical step following the discovery of small molecules that elicit a biological phenotype. The present work seeks to provide an in silico correlate of experimental target fishing technologies in order to rapidly fish out potential targets for compounds on the basis of chemical structure alone. A multiple-category Laplacian-modified naïve Bayesian model was trained on extended-connectivity fingerprints of compounds from 964 target classes in the WOMBAT (World Of Molecular BioAcTivity) chemogenomics database. The model was employed to predict the top three most likely protein targets for all MDDR (MDL Drug Database Report) database compounds. On average, the correct target was found 77% of the time for compounds from 10 MDDR activity classes with known targets. For MDDR compounds annotated with only therapeutic or generic activities such as "antineoplastic", "kinase inhibitor", or "anti-inflammatory", the model was able to systematically deconvolute the generic activities to specific targets associated with the therapeutic effect. Examples of successful deconvolution are given, demonstrating the usefulness of the tool for improving knowledge in chemogenomics databases and for predicting new targets for orphan compounds.

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

    Directory of Open Access Journals (Sweden)

    Ford Nathan P

    2011-07-01

    Full Text Available Abstract Background 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. Methods 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. Results 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. Conclusions 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

  10. Modelling of compound nucleus formation in fusion of heavy nuclei

    CERN Document Server

    Díaz-Torres, A

    2004-01-01

    A new model that includes the time-dependent dynamics of the single-particle (s.p.) motion in conjunction with the macroscopic evolution of the system is proposed for describing the compound nucleus (CN) formation in fusion of heavy nuclei. The diabaticity initially keeps the entrance system around its contact configuration, but the gradual transition from the diabatic to the adiabatic potential energy surface (PES) leads to fusion or quasifission. Direct measurements of the probability for CN formation are crucial to discriminate between the current models.

  11. Bioconversion of lignin model compounds with oleaginous Rhodococci

    Energy Technology Data Exchange (ETDEWEB)

    Kosa, Matyas; Ragauskas, Arthur J. [Georgia Institute of Technology, Atlanta, GA (United States). Dept. of Chemistry and Biochemistry

    2012-01-15

    Although economically efficient biomass conversion depends on the utilization of the complete cell wall (biorefinery concept), including polysaccharides and lignin, current biofuels research concentrate mostly on cellulose conversion, while lignin is viewed as a side-product that is used primarily as a thermal resource. Microbiological conversion of lignin is almost exclusive to fungi, usually resulting in increased cell mass and lignolytic enzymes. Some bacteria can also degrade lignin-related compounds using the {beta}-ketoadipate pathway; for example, Rhodococcus opacus DSM 1069 can degrade coniferyl alcohol and grow on it as sole carbon source. Moreover, this strain belongs to the actinomycetes group that is also known for oleaginous species with lipid accumulation over 20%. Present work shows that R. opacus DSM 1069 and PD630 strains under nitrogen limiting conditions can convert lignin model compounds into triacylglycerols, also known as neutral lipids. 4-Hydroxybenzoic and vanillic acid lignin model compounds were used as sole carbon sources, and after brief adaptation periods, the cells not only began growing but accumulated lipids to the level of oleaginicity. These lipids were extracted for transesterification and analysis of fatty acid methyl esters showed good composition for biodiesel applications with no aromatics. Furthermore, the two strains showed distinct substrate metabolism and product profiles. (orig.)

  12. A compound compensation method for car-following model

    Science.gov (United States)

    Zhu, Wen-Xing; Jun, Du; Zhang, Li-Dong

    2016-10-01

    A compound compensation mechanism was introduced into the car-following system. Two basic compensation methods were combined to generate a compound control strategy to improve the performance of the traffic flow system. The compensation effect was analyzed with unit step response in time domain and bode diagram in frequency domain, respectively. Two lemmas and one theorem were proved with the use of Routh criteria and small gain theorem. Numerical simulations were conducted in two situations under three types of condition. The simulation results verify the truth that with the increasing compensation parameters the stability of the car-following system is strengthened. It is shown that numerical results are in accordance with analytical results. In general, the performance of car-following model can be improved with an exterior control method.

  13. 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.

  14. 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.

  15. ERK activation by the polyphenols fisetin and resveratrol provides neuroprotection in multiple models of Huntington's disease

    Science.gov (United States)

    Maher, Pamela; Dargusch, Richard; Bodai, Laszlo; Gerard, Paul E.; Purcell, Judith M.; Marsh, J. Lawrence

    2011-01-01

    Huntington's disease (HD) is an inherited, progressive and ultimately fatal neurodegenerative disorder that is characterized by psychiatric, cognitive and motor symptoms. Among the pathways implicated in HD are those involving mitogen-activated protein kinase signaling and particularly the Ras-extracellular signal-regulated kinase (ERK) cascade. Studies in both cells and animal models suggest that ERK activation might provide a novel therapeutic target for the treatment of HD but compounds that specifically activate ERK are few. To test the hypothesis that pharmaceutical activation of ERK might be protective for HD, a polyphenol, fisetin, which was previously shown to activate the Ras-ERK cascade, was tested in three different models of HD: PC12 cells expressing mutant Httex1 under the control of an inducible promoter, Drosophila expressing mutant Httex1 and the R6/2 mouse model of HD. The results indicate that fisetin can reduce the impact of mutant huntingtin in each of these disease models. Prompted by this observation, we determined that the related polyphenol, resveratrol, also activates ERK and is protective in HD models. Notably, although more than a dozen small molecule inhibitors of ERK activation are in clinical trials, very few small molecule activators of ERK signaling are reported. Thus, fisetin, resveratrol and related compounds might be useful for the treatment of HD by virtue of their unique ability to activate ERK. PMID:20952447

  16. 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.

  17. 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

  18. 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.

  19. A preliminary study of periodontitis and vascular calcification compound model

    Institute of Scientific and Technical Information of China (English)

    MENGYun; DENGJing; PanKe-qing

    2015-01-01

    Objective This experiment is desired to establish a compound model of chronic periodontitis and vascular calcification,so as to study the relation of periodontal and vascular calcification.Methods Forty male Wistar rats were randomly divided into:control group(group C),periodontitis group(group CP),vascular calcification group(group VDN),compound group (group CP+VDN).Every groups accepted the corresponding manages to establish the animal model.Eight weeks later,al the rats were sacrificed and the fol owing items were observed:inflam-matory factor in serum were tested,Hematoxylin-eosin staining(HE)staining of vascular tissue were taken to test.Results Through detection of periodontal tissue,serum and vascular tissue,an-imal models were successful.Histopathologic observation revealed:obvious inflammation of periodontal tissue was obversed in group CP and CP+VDN.The red Mineralized nodules deposition in group VDN and CP+VDN were higher than in group C and CP(P<0.05)by HE staining,and that in group CP+VDN was significantly higher than in group VDN(P<0.05);Animals in group CP+VDN showed higher level of IL-1 in serum than that in group CP,VDN and C.Conclusion This study has demonstrated that periodontitis have some promoting ef ect on vascular cal-cification.

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

    DEFF Research Database (Denmark)

    Andersen, Lars

    This paper concerns the formulation of lumped-parameter models for rigid footings on homogenous or stratified soil. Such models only contain a few degrees of freedom, which makes them ideal for inclusion in aero-elastic codes for wind turbines and other models applied to fast evaluation of struct......This paper concerns the formulation of lumped-parameter models for rigid footings on homogenous or stratified soil. Such models only contain a few degrees of freedom, which makes them ideal for inclusion in aero-elastic codes for wind turbines and other models applied to fast evaluation...... 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....

  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. 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.

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

    DEFF Research Database (Denmark)

    Andersen, Lars

    2007-01-01

    This paper concerns the formulation of lumped-parameter models for rigid footings on homogenous or stratified soil with focus on the horizontal sliding and rocking. Such models only contain a few degrees of freedom, which makes them ideal for inclusion in aero-elastic codes for wind turbines...

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

    DEFF Research Database (Denmark)

    Andersen, Lars

    2007-01-01

    This paper concerns the formulation of lumped-parameter models for rigid footings on homogenous or stratified soil with focus on the horizontal sliding and rocking. Such models only contain a few degrees of freedom, which makes them ideal for inclusion in aero-elastic codes for wind turbines...

  5. 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.

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

    Science.gov (United States)

    Martinsson, Johan; Monteil, Guillaume; Sporre, Moa K.; Kaldal Hansen, Anne Maria; Kristensson, Adam; Eriksson Stenström, Kristina; Swietlicki, Erik; Glasius, Marianne

    2017-09-01

    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.

  7. Tattoo pigments are cleaved by laser light-the chemical analysis in vitro provide evidence for hazardous compounds.

    Science.gov (United States)

    Vasold, Rudolf; Naarmann, Natascha; Ulrich, Heidi; Fischer, Daniela; König, Burkhard; Landthaler, Michael; Bäumler, Wolfgang

    2004-01-01

    In the western world, more than 80 million people decorate their skin with tattoos. Tattoo colorants are injected into the skin, like medical drugs. Most tattoo colorants are industrial pigments, and chemical industries have never produced them for human use but only to stain consumer goods. Up to 10% of tattooed people request removal of their tattoos because of an improved self-image or social stigmatization. In contrast to tattooing, physicians usually perform the tattoo removal. For that purpose laser light at very high intensities irradiates the skin to destroy the tattoo pigments. Based on a recent analysis of tattoo pigments, two widely used azo compounds were irradiated in suspension with laser and subsequently analyzed by using quantitative high-performance liquid chromatography and mass spectrometry. The high laser intensities cleaved the azo compounds, leading to an increase of decomposition products such as 2-methyl-5-nitroaniline, 2-5-dichloraniline and 4-nitro-toluene, which are toxic or even carcinogenic compounds. Moreover, the results of the chemical analysis show that the tattoo colorants already contain such compounds before laser irradiation. Because of a high number of patients undergoing laser treatment of tattoos and based on the results of our findings in vitro, it is an important goal to perform a risk assessment in humans regarding laser-induced decomposition products.

  8. Fate modelling of chemical compounds with incomplete data sets

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout

    2011-01-01

    , and to provide simplified proxies for the more complicated “real”model relationships. In the presented study two approaches for the reduction of the data demand associated with characterization of chemical emissions in USEtoxTM are tested: The first approach yields a simplified set of mode of entry specific meta......-models with a data demand of app. 63 % (5/8) of the USEtoxTM characterization model. The second yields a simplified set of mode of entry specific meta-models with a data demand of 75 % (6/8) of the original model. The results of the study indicate that it is possible to simplify characterization models and lower...... the data demand of these models applying the presented approach. The results further indicate that the second approach relying on 75 % of the original data set provides the meta-model sets which best mimics the original model. An overall trend observed from the 75 % data demand meta-model sets...

  9. 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.

  10. Coal pyrolysis in plasma and thermodynamic analysis for model compound

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Y.; Pang, X.; Bao, W.; Xie, K. [Shanxi Key Laboratory of Coal Science and Technology, Taiyuan (China)

    2001-02-01

    On the basis of study on coal and graphite pyrolysis in hydrogen-enriched argon plasma jet reactor, thermodynamic analysis for reactions producing acetylene was carried out by the means of selecting model compounds including various gaseous aliphatic and liquid aromatic hydrocarbons, which were regarded as similar to the primary volatile of coal, and by calculating the changes of Gibbs functions under deferent temperatures. The fact that the reactions of the volatiles releasing from coal play an essential part in acetylene formation from coal in H{sub 2}-Ar plasma was verified. The result that acetylene can be produced easily in high temperature can be deduced from entropy effects by theoretical analysis and experiment. These results are of significance for mechanism investigation of acetylene formation in plasma reactor. 7 refs., 1 fig., 3 tabs.

  11. Compound dislocation models (CDMs) for volcano deformation analyses

    Science.gov (United States)

    Nikkhoo, Mehdi; Walter, Thomas R.; Lundgren, Paul R.; Prats-Iraola, Pau

    2017-02-01

    Volcanic crises are often preceded and accompanied by volcano deformation caused by magmatic and hydrothermal processes. Fast and efficient model identification and parameter estimation techniques for various sources of deformation are crucial for process understanding, volcano hazard assessment and early warning purposes. As a simple model that can be a basis for rapid inversion techniques, we present a compound dislocation model (CDM) that is composed of three mutually orthogonal rectangular dislocations (RDs). We present new RD solutions, which are free of artefact singularities and that also possess full rotational degrees of freedom. The CDM can represent both planar intrusions in the near field and volumetric sources of inflation and deflation in the far field. Therefore, this source model can be applied to shallow dikes and sills, as well as to deep planar and equidimensional sources of any geometry, including oblate, prolate and other triaxial ellipsoidal shapes. In either case the sources may possess any arbitrary orientation in space. After systematically evaluating the CDM, we apply it to the co-eruptive displacements of the 2015 Calbuco eruption observed by the Sentinel-1A satellite in both ascending and descending orbits. The results show that the deformation source is a deflating vertical lens-shaped source at an approximate depth of 8 km centred beneath Calbuco volcano. The parameters of the optimal source model clearly show that it is significantly different from an isotropic point source or a single dislocation model. The Calbuco example reflects the convenience of using the CDM for a rapid interpretation of deformation data.

  12. Experimental studies on power transformer model winding provided with MOVs

    Directory of Open Access Journals (Sweden)

    G.H. Kusumadevi

    2017-05-01

    Full Text Available Surge voltage distribution across a HV transformer winding due to appearance of very fast rise time (rise time of order 1 μs transient voltages is highly non-uniform along the length of the winding for initial time instant of occurrence of surge. In order to achieve nearly uniform initial time instant voltage distribution along the length of the HV winding, investigations have been carried out on transformer model winding. By connecting similar type of metal oxide varistors across sections of HV transformer model winding, it is possible to improve initial time instant surge voltage distribution across length of the HV transformer winding. Transformer windings with α values 5.3, 9.5 and 19 have been analyzed. The experimental studies have been carried out using high speed oscilloscope of good accuracy. The initial time instant voltage distribution across sections of winding with MOV remains nearly uniform along length of the winding. Also results of fault diagnostics carried out with and without connection of MOVs across sections of winding are reported.

  13. 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...

  14. Drosophila provides rapid modeling of renal development, function, and disease.

    Science.gov (United States)

    Dow, Julian A T; Romero, Michael F

    2010-12-01

    The evolution of specialized excretory cells is a cornerstone of the metazoan radiation, and the basic tasks performed by Drosophila and human renal systems are similar. The development of the Drosophila renal (Malpighian) tubule is a classic example of branched tubular morphogenesis, allowing study of mesenchymal-to-epithelial transitions, stem cell-mediated regeneration, and the evolution of a glomerular kidney. Tubule function employs conserved transport proteins, such as the Na(+), K(+)-ATPase and V-ATPase, aquaporins, inward rectifier K(+) channels, and organic solute transporters, regulated by cAMP, cGMP, nitric oxide, and calcium. In addition to generation and selective reabsorption of primary urine, the tubule plays roles in metabolism and excretion of xenobiotics, and in innate immunity. The gene expression resource FlyAtlas.org shows that the tubule is an ideal tissue for the modeling of renal diseases, such as nephrolithiasis and Bartter syndrome, or for inborn errors of metabolism. Studies are assisted by uniquely powerful genetic and transgenic resources, the widespread availability of mutant stocks, and low-cost, rapid deployment of new transgenics to allow manipulation of renal function in an organotypic context.

  15. System model for gasification of biomass model compounds in supercritical water – a thermodynamic analysis

    NARCIS (Netherlands)

    Withag, Jan A.M.; Smeets, Jules R.; Bramer, Eddy A.; Brem, Gerrit

    2012-01-01

    This article presents a system model for the process of gasification of biomass model compounds in supercritical water. Supercritical water gasification of wet biomass (water content of 70 wt% or more) has as the main advantage that conversion may take place without the costly drying step. The therm

  16. System model for gasification of biomass model compounds in supercritical water - A thermodynamic analysis

    NARCIS (Netherlands)

    Withag, J.A.M.; Smeets, Jules R.; Bramer, E.A.; Brem, G.

    2012-01-01

    This article presents a system model for the process of gasification of biomass model compounds in supercritical water. Supercritical water gasification of wet biomass (water content of 70 wt% or more) has as the main advantage that conversion may take place without the costly drying step. The therm

  17. 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.

  18. Thermocatalytic treatment of biomass tar model compounds via radio frequency.

    Science.gov (United States)

    Anis, Samsudin; Zainal, Z A; Bakar, M Z A

    2013-05-01

    A new effective RF tar thermocatalytic treatment process with low energy intensive has been proposed to remove tar from biomass gasification. Toluene and naphthalene as biomass tar model compounds were removed via both thermal and catalytic treatment over a wide temperature range from 850 °C to 1200 °C and 450 °C to 900 °C, respectively at residence time of 0-0.7 s. Thermal characteristics of the new technique are also described in this paper. This study clearly clarified that toluene was much easier to be removed than naphthalene. Soot was found as the final product of thermal treatment of the tar model and completely removed during catalytic treatment. Radical reactions generated by RF non-thermal effect improve the tar removal. The study showed that Y-zeolite has better catalytic activity compared to dolomite on toluene and naphthalene removal due to its acidic nature and large surface area, even at lower reaction temperature of about 550 °C.

  19. Mechanistic Study of the Acid Degradation of Lignin Model Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Sturgeon, M.; Kim, S.; Chmely, S. C.; Foust, T. D.; Beckham, G. T.

    2012-01-01

    Lignin is a major constituent of biomass, which remains underutilized in selective biomass conversion strategies to renewable fuels and chemicals. Here we are interested in understanding the mechanisms related to the acid deconstruction of lignin with a combined theoretical and experimental approach. Two model dimers with a b-O-4 aryl ether linkage (2-phenoxy-1-phenethanol and 2-phenoxy-1-phenyl-1,3 propanediol) and model dimmers with an a-O-4 aryl ether linkage were synthesized and deconstructed in H2SO4. The major products of the acidolysis of the b-O-4 compounds consisted of phenol and two aldehydes, phenylacetaldehyde and benzaldehyde. Quantum mechanical calculations were employed to elucidate possible deconstruction mechanisms with transition state theory. To confirm proposed mechanisms several possible intermediates were studied under similar acidolysis conditions. Although the resonance time for cleavage was on the order several hours, we have shown that the cleavage of the aryl ether linkage affords phenol and aldehydes. We would next like to utilize our mechanism of aryl ether cleavage in actual lignin.

  20. Developing Research Agendas on Whole School Improvement Models: The Model Providers' Perspective

    Science.gov (United States)

    Shambaugh, Larisa; Graczewski, Cheryl; Therriault, Susan Bowles; Darwin, Marlene J.

    2007-01-01

    The current education policy environment places a heavy emphasis on scientifically based research. This article examines how whole school improvement models approach the development of a research agenda, including what influences and challenges model providers face in implementing their agenda. Responses also detail the advantages and…

  1. Identification of compounds with anti-convulsant properties in a zebrafish model of epileptic seizures

    Directory of Open Access Journals (Sweden)

    Sarah Baxendale

    2012-11-01

    The availability of animal models of epileptic seizures provides opportunities to identify novel anticonvulsants for the treatment of people with epilepsy. We found that exposure of 2-day-old zebrafish embryos to the convulsant agent pentylenetetrazole (PTZ rapidly induces the expression of synaptic-activity-regulated genes in the CNS, and elicited vigorous episodes of calcium (Ca2+ flux in muscle cells as well as intense locomotor activity. We then screened a library of ∼2000 known bioactive small molecules and identified 46 compounds that suppressed PTZ-inducedtranscription of the synaptic-activity-regulated gene fos in 2-day-old (2 dpf zebrafish embryos. Further analysis of a subset of these compounds, which included compounds with known and newly identified anticonvulsant properties, revealed that they exhibited concentration-dependent inhibition of both locomotor activity and PTZ-induced fos transcription, confirming their anticonvulsant characteristics. We conclude that this in situ hybridisation assay for fos transcription in the zebrafish embryonic CNS is a robust, high-throughput in vivo indicator of the neural response to convulsant treatment and lends itself well to chemical screening applications. Moreover, our results demonstrate that suppression of PTZ-induced fos expression provides a sensitive means of identifying compounds with anticonvulsant activities.

  2. Fate modelling of chemical compounds with incomplete data sets

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout

    2011-01-01

    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 to provide simplified proxies for the more complicated “real”model relationships. In the presented study two approaches for the reduction of the data demand associated with characterization of chemical emissions in USEtoxTM are tested: The first approach yields a simplified set of mode of entry specific meta......-models with a data demand of app. 63 % (5/8) of the USEtoxTM characterization model. The second yields a simplified set of mode of entry specific meta-models with a data demand of 75 % (6/8) of the original model. The results of the study indicate that it is possible to simplify characterization models and lower...

  3. 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 usin

  4. 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.

  5. Generation of aroma compounds in a fermented sausage meat model system by Debaryomyces hansenii strains.

    Science.gov (United States)

    Cano-García, Liliana; Rivera-Jiménez, Silvia; Belloch, Carmela; Flores, Mónica

    2014-05-15

    The ability of seven Debaryomyces hansenii strains to generate aroma compounds in a fermented sausage model system was evaluated. The presence of the yeast, in the inoculated models, was confirmed by PCR amplification of M13 minisatellite. Volatile compounds production was analysed using Solid Phase Micro-Extraction and gas chromatography/mass spectrometry. Forty volatile compounds were detected, quantified and their odour activity values (OAVs) calculated. All volatile compounds increased during time in the inoculated models although significant differences were found amongst them. Ester and sulphur production was strongly dependent on the strain inoculated. D. hansenii P2 and M6 strains were the highest producers of sulphur compounds where dimethyl disulphide and dimethyl trisulfide were the most prominent aroma components identified by their OAVs whereas, M4 showed the highest OAVs for ester compounds followed by the P2 strain. The meat model system has been useful to show the real ability of yeast strains to produce aroma compounds.

  6. New Quantitative Structure-Activity Relationship Models Improve Predictability of Ames Mutagenicity for Aromatic Azo Compounds.

    Science.gov (United States)

    Manganelli, Serena; Benfenati, Emilio; Manganaro, Alberto; Kulkarni, Sunil; Barton-Maclaren, Tara S; Honma, Masamitsu

    2016-10-01

    Existing Quantitative Structure-Activity Relationship (QSAR) models have limited predictive capabilities for aromatic azo compounds. In this study, 2 new models were built to predict Ames mutagenicity of this class of compounds. The first one made use of descriptors based on simplified molecular input-line entry system (SMILES), calculated with the CORAL software. The second model was based on the k-nearest neighbors algorithm. The statistical quality of the predictions from single models was satisfactory. The performance further improved when the predictions from these models were combined. The prediction results from other QSAR models for mutagenicity were also evaluated. Most of the existing models were found to be good at finding toxic compounds but resulted in many false positive predictions. The 2 new models specific for this class of compounds avoid this problem thanks to a larger set of related compounds as training set and improved algorithms.

  7. A new group contribution-based model for estimation of lower flammability limit of pure compounds.

    Science.gov (United States)

    Gharagheizi, Farhad

    2009-10-30

    In the present study, a new method is presented for estimation of lower flammability limit (LFL) of pure compounds. This method is based on a combination of a group contribution method and neural networks. The parameters of the model are the occurrences of a new collection of 105 functional groups. Basing on these 105 functional groups, a feed forward neural network is presented to estimate the LFL of pure compounds. The average absolute deviation error obtained over 1057 pure compounds is 4.62%. Therefore, the model is an accurate model and can be used to predict the LFL of a wide range of pure compounds.

  8. Active compounds and distinctive sensory features provided by American ginseng (Panax quinquefolius L.) extract in a new functional milk beverage.

    Science.gov (United States)

    Tárrega, A; Salvador, A; Meyer, M; Feuillère, N; Ibarra, A; Roller, M; Terroba, D; Madera, C; Iglesias, J R; Echevarría, J; Fiszman, S

    2012-08-01

    American ginseng (Panax quinquefolius L.) has recognized neurocognitive effects, and a ginsenoside-rich extract of the root of the plant has been shown to improve cognitive functions in young adults. This study aimed at assessing the chemical and sensory profiles of a UHT-treated, low-lactose functional milk containing American ginseng. Individual ginsenosides in the milk were analyzed by HPLC. Descriptive sensory analysis was performed by a trained panel to quantitatively document sensory changes resulting from the addition of ginseng and the UHT process on flavored and unflavored milks. Consumer acceptance of the product was also investigated. Total ginsenoside content in the UHT-treated milk enriched with the ginseng extract after UHT process treatment was 7.52 mg/100 g of milk, corresponding to a recovery of 67.6% compared with the content in the unprocessed extract. The intake of 150 to 300 mL of this ginseng-enriched milk provides the amount of total ginsenosides (11.5 to 23 mg) necessary to improve cognitive function after its consumption. Both the presence of ginsenosides and their thermal treatment affected some sensory properties of the milk, most notably an increase in bitterness and metallic taste, the appearance of a brownish color, and a decrease in milky flavor. Levels of brown color, bitterness, and metallic taste were highest in the industrially processed ginseng-enriched milk. The bitterness attributable to ginseng extract was reduced by addition of vanilla flavor and sucralose. A consumer exploratory study revealed that a niche of consumers exists who are willing to consume this type of product. Copyright © 2012 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

  9. Encapsulation of a model compound in pectin delays its release from a biobased polymeric material

    Science.gov (United States)

    A model compound was encapsulated in pectin and then extruded with thermoplastic starch to form a composite. The intended product was a food-contact tray made of biobased polymers infused with an anti-microbial agent; however, caffeine was used as the model compound in the preliminary work. The mode...

  10. Modeling emissions of volatile organic compounds from silage

    Science.gov (United States)

    Photochemical smog is a major air pollution problem and a significant cause of premature death in the U.S. Smog forms in the presence of volatile organic compounds (VOCs), which are emitted primarily from industry and motor vehicles in the U.S. However, dairy farms may be an important source in so...

  11. Multivariate statistical modelling of compound events via pair-copula constructions: analysis of floods in Ravenna (Italy)

    Science.gov (United States)

    Bevacqua, Emanuele; Maraun, Douglas; Hobæk Haff, Ingrid; Widmann, Martin; Vrac, Mathieu

    2017-06-01

    Compound events (CEs) are multivariate extreme events in which the individual contributing variables may not be extreme themselves, but their joint - dependent - occurrence causes an extreme impact. Conventional univariate statistical analysis cannot give accurate information regarding the multivariate nature of these events. We develop a conceptual model, implemented via pair-copula constructions, which allows for the quantification of the risk associated with compound events in present-day and future climate, as well as the uncertainty estimates around such risk. The model includes predictors, which could represent for instance meteorological processes that provide insight into both the involved physical mechanisms and the temporal variability of compound events. Moreover, this model enables multivariate statistical downscaling of compound events. Downscaling is required to extend the compound events' risk assessment to the past or future climate, where climate models either do not simulate realistic values of the local variables driving the events or do not simulate them at all. Based on the developed model, we study compound floods, i.e. joint storm surge and high river runoff, in Ravenna (Italy). To explicitly quantify the risk, we define the impact of compound floods as a function of sea and river levels. We use meteorological predictors to extend the analysis to the past, and get a more robust risk analysis. We quantify the uncertainties of the risk analysis, observing that they are very large due to the shortness of the available data, though this may also be the case in other studies where they have not been estimated. Ignoring the dependence between sea and river levels would result in an underestimation of risk; in particular, the expected return period of the highest compound flood observed increases from about 20 to 32 years when switching from the dependent to the independent case.

  12. Multivariate statistical modelling of compound events via pair-copula constructions: analysis of floods in Ravenna (Italy

    Directory of Open Access Journals (Sweden)

    E. Bevacqua

    2017-06-01

    Full Text Available Compound events (CEs are multivariate extreme events in which the individual contributing variables may not be extreme themselves, but their joint – dependent – occurrence causes an extreme impact. Conventional univariate statistical analysis cannot give accurate information regarding the multivariate nature of these events. We develop a conceptual model, implemented via pair-copula constructions, which allows for the quantification of the risk associated with compound events in present-day and future climate, as well as the uncertainty estimates around such risk. The model includes predictors, which could represent for instance meteorological processes that provide insight into both the involved physical mechanisms and the temporal variability of compound events. Moreover, this model enables multivariate statistical downscaling of compound events. Downscaling is required to extend the compound events' risk assessment to the past or future climate, where climate models either do not simulate realistic values of the local variables driving the events or do not simulate them at all. Based on the developed model, we study compound floods, i.e. joint storm surge and high river runoff, in Ravenna (Italy. To explicitly quantify the risk, we define the impact of compound floods as a function of sea and river levels. We use meteorological predictors to extend the analysis to the past, and get a more robust risk analysis. We quantify the uncertainties of the risk analysis, observing that they are very large due to the shortness of the available data, though this may also be the case in other studies where they have not been estimated. Ignoring the dependence between sea and river levels would result in an underestimation of risk; in particular, the expected return period of the highest compound flood observed increases from about 20 to 32 years when switching from the dependent to the independent case.

  13. Modeling the performance limits of novel microcantilever heaters for volatile organic compound detection

    Science.gov (United States)

    Jahangir, Ifat; Koley, Goutam

    2017-01-01

    We present a theoretical model estimating the performance limits of novel AlGaN/GaN heterostructure based microcantilever heater sensors to perform advanced volatile organic compound (VOC) detection and mixture analysis. Operating without any specific surface functionalization or treatment; these devices utilize the strong surface polarization of AlGaN as well as the unique device geometries, to perform selective detection of analytes based on their latent heat of evaporation and molecular dipole moment over a wide concentration range. The presented model incorporates heat transfer, Joule heating, thermal expansion and evaporative heat loss mechanisms, to predict device behaviors such as temperature profiles and sensing performance limits under various steady-state and transient test conditions. In addition, the versatility of the proposed model enables us to successfully predict the capability of the device to perform mixture analysis, and provides guidelines to further optimize the device properties to achieve a limit of detection in sub-ppm concentration.

  14. 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.

  15. 3D reconstruction of carotid atherosclerotic plaque: comparison between spatial compound ultrasound models and anatomical models

    DEFF Research Database (Denmark)

    Lind, Bo L.; Fagertun, Jens; Wilhjelm, Jens E.;

    2007-01-01

    This study deals with the creation of 3D models that can work as a tool for discriminating between tissue and background in the development of tissue classification methods. Ten formalin-fixed atherosclerotic carotid plaques removed by endarterectomy were scanned with 3D multi-angle spatial...... compound ultrasound (US) and subsequently sliced and photographed to produce a 3D anatomical data set. Outlines in the ultrasound data were found by means of active contours and combined into 10 3D ultrasound models. The plaque regions of the anatomical photographs were outlined manually and then combined...... into 10 3D anatomical models. The volumes of the anatomical models correlated with the volume found by a water displacement method (r = 0.95), except for an offset. The models were compared in three ways. Visual inspection showed quite good agreement between the models. The volumes of the ultrasound...

  16. 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.

  17. Enhancing Alkane Production in Cyanobacterial Lipid Droplets: A Model Platform for Industrially Relevant Compound Production

    Directory of Open Access Journals (Sweden)

    Anantha Peramuna

    2015-03-01

    Full Text Available Cyanobacterial lipid droplets (LDs are packed with hydrophobic energy-dense compounds and have great potential for biotechnological expression and the compartmentalization of high value compounds. Nostoc punctiforme normally accumulates LDs containing neutral lipids, and small amounts of heptadecane, during the stationary phase of growth. In this study, we further enhanced heptadecane production in N. punctiforme by introducing extrachromosomal copies of aar/adc genes, and report the discovery of a putative novel lipase encoded by Npun_F5141, which further enhanced alkane production. Extra copies of all three genes in high light conditions resulted in a 16-fold higher accumulation of heptadecane compared to the wild type strain in the exponential phase. LD accumulation during exponential phase also increased massively to accommodate the heptadecane production. A large number of small, less fluorescent LDs were observed at the cell periphery in exponential growth phase, whereas fewer number of highly fluorescent, much larger LDs were localized towards the center of the cell in the stationary phase. These advances demonstrate that cyanobacterial LDs are an ideal model platform to make industrially relevant compounds, such as alkanes, during exponential growth, and provide insight into LD formation in cyanobacteria.

  18. 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.

  19. An Integrated Modeling Approach for Describing Fate and Transport of Perfluorinated Compounds (PFCs) in Estuarine Reservoir

    Science.gov (United States)

    Zhang, J.; Nguyen Viet, T.; Wang, X.; Chen, H.; Gin, K. Y. H.

    2014-12-01

    The fate and transport processes of emerging contaminants in aquatic ecosystems are complex, which are not only determined by their own properties but also influenced by the environmental setting, physical, chemical and biological processes. A 3D-emerging contaminant model has been developed based on Delft3D water quality model and coupled with a hydrodynamic model and a catchment-scale 1D- hydrological and hydraulic model to study the possible fate and transport mechanisms of perfluorinated compounds (PFCs) in Marina Reservoir in Singapore. The main processes in the contaminant model include partitioning (among detritus, dissolved organic matter and phytoplankton), settling, resuspension and degradation. We used the integrated model to quantify the distribution of the total PFCs and two major components, namely perfluorooctanoate (PFOA) and perfluorooctane sulfonate (PFOS) in the water, sediments and organisms in the reservoir. The model yielded good agreement with the field measurements when evaluated based on the datasets in 2009 and 2010 as well as recent observations in 2013 and 2014. Our results elucidate that the model can be a useful tool to characterize the occurrence, sources, sinks and trends of PFCs both in the water column and in the sediments in the reservoir. Thisapproach provides a better understanding of mechanisms that influence the fate and transport of emerging contaminants and lays down a framework for future experiments to further explore how the dominant environmental factors change towards mitigation of emerging contaminants in the reservoirs.

  20. Analytic model of energy-absorption response functions in compound X-ray detector materials.

    Science.gov (United States)

    Yun, Seungman; Kim, Ho Kyung; Youn, Hanbean; Tanguay, Jesse; Cunningham, Ian A

    2013-10-01

    The absorbed energy distribution (AED) in X-ray imaging detectors is an important factor that affects both energy resolution and image quality through the Swank factor and detective quantum efficiency. In the diagnostic energy range (20-140 keV), escape of characteristic photons following photoelectric absorption and Compton scatter photons are primary sources of absorbed-energy dispersion in X-ray detectors. In this paper, we describe the development of an analytic model of the AED in compound X-ray detector materials, based on the cascaded-systems approach, that includes the effects of escape and reabsorption of characteristic and Compton-scatter photons. We derive analytic expressions for both semi-infinite slab and pixel geometries and validate our approach by Monte Carlo simulations. The analytic model provides the energy-dependent X-ray response function of arbitrary compound materials without time-consuming Monte Carlo simulations. We believe this model will be useful for correcting spectral distortion artifacts commonly observed in photon-counting applications and optimal design and development of novel X-ray detectors.

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

    Energy Technology Data Exchange (ETDEWEB)

    Izidoro, A.; Winter, O. C. [UNESP, Universidade Estadual Paulista, Grupo de Dinamica Orbital and Planetologia, Guaratingueta, CEP 12.516-410, Sao Paulo (Brazil); De Souza Torres, K. [UTFPR, Universidade Tecnologica Federal do Parana (Brazil); Haghighipour, N., E-mail: ocwinter@pq.cnpq.br [Institute for Astronomy and NASA Astrobiology Institute, University of Hawaii-Manoa, Honolulu, HI 96822 (United States)

    2013-04-10

    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. New Linear Partitioning Models based on Experimental Water – Supercritical CO2 Partitioning Data of Selected Organic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Burant, Aniela S.; Thompson, Christopher J.; Lowry, Gregory; Karamalidis, Athanasios

    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. 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 the model built for the entire dataset.

  3. Fluorescence Spectra of Model Compounds for Light-emitting Alternating Copolymers in Heterogeneous Environments

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    In this paper, the fluorescence spectra of model compounds of light-emitting alternating copolymers, M (TPA-PPV) and M (TPA-PAV) (Scheme 1) were studied and the effect of KNO3 on the interaction between model compounds and ionic micelle-water interface was also investigated. It is found that (I) The fluorescence changes of M (TPA-PPV) are related to the state of CTAB and SDS solution. (II) Aggregated state can be formed in M (TPA-PAV) solution at low concentration of CTAB. (III) Higher concentration of KNO3 may affect the interaction between model compounds and ionic micelle-water interface.

  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. 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.

  7. Solute transport model for trace organic neutral and charged compounds through nanofiltration and reverse osmosis membranes.

    Science.gov (United States)

    Kim, Tae-Uk; Drewes, Jörg E; Scott Summers, R; Amy, Gary L

    2007-09-01

    Rejection of trace organic compounds, including disinfection by-products (DBPs) and pharmaceutical active compounds (PhACs), by high-pressure membranes has become a focus of public interest internationally in both drinking water treatment and wastewater reclamation/reuse. The ability to simulate, or even predict, the rejection of these compounds by high-pressure membranes, encompassing nanofiltration (NF) and reverse osmosis (RO), will improve process economics and expand membrane applications. The objective of this research is to develop a membrane transport model to account for diffusive and convective contributions to solute transport and rejection. After completion of cross-flow tests and diffusion cell tests with target compounds, modeling efforts were performed in accordance with a non-equilibrium thermodynamic transport equation. Comparing the percentages of convection and diffusion contributions to transport, convection is dominant for most compounds, but diffusion is important for more hydrophobic non-polar compounds. Convection is also more dominant for looser membranes (i.e., NF). In addition, higher initial compound concentrations and greater J(0)/k ratios contribute to solute fluxes more dominated by convection. Given the treatment objective of compound rejection, compound transport and rejection trends are inversely related.

  8. Stoichiometric modeling of oxidation of reduced inorganic sulfur compounds (Riscs) in Acidithiobacillus thiooxidans.

    Science.gov (United States)

    Bobadilla Fazzini, Roberto A; Cortés, Maria Paz; Padilla, Leandro; Maturana, Daniel; Budinich, Marko; Maass, Alejandro; Parada, Pilar

    2013-08-01

    The prokaryotic oxidation of reduced inorganic sulfur compounds (RISCs) is a topic of utmost importance from a biogeochemical and industrial perspective. Despite sulfur oxidizing bacterial activity is largely known, no quantitative approaches to biological RISCs oxidation have been made, gathering all the complex abiotic and enzymatic stoichiometry involved. Even though in the case of neutrophilic bacteria such as Paracoccus and Beggiatoa species the RISCs oxidation systems are well described, there is a lack of knowledge for acidophilic microorganisms. Here, we present the first experimentally validated stoichiometric model able to assess RISCs oxidation quantitatively in Acidithiobacillus thiooxidans (strain DSM 17318), the archetype of the sulfur oxidizing acidophilic chemolithoautotrophs. This model was built based on literature and genomic analysis, considering a widespread mix of formerly proposed RISCs oxidation models combined and evaluated experimentally. Thiosulfate partial oxidation by the Sox system (SoxABXYZ) was placed as central step of sulfur oxidation model, along with abiotic reactions. This model was coupled with a detailed stoichiometry of biomass production, providing accurate bacterial growth predictions. In silico deletion/inactivation highlights the role of sulfur dioxygenase as the main catalyzer and a moderate function of tetrathionate hydrolase in elemental sulfur catabolism, demonstrating that this model constitutes an advanced instrument for the optimization of At. thiooxidans biomass production with potential use in biohydrometallurgical and environmental applications.

  9. [Emission model of volatile organic compounds from materials used indoors].

    Science.gov (United States)

    Han, K

    1998-11-30

    Various materials, such as wall-paper, floor-wax, paint, multicolor wall-coat, air freshener and mothball were experimented in a simulated test chamber under constant selected temperature, humidity and air exchange rate. The relation between the total VOCs concentration and time was regressed by four emission models and the surface emission rate was calculated. The regressed results indicated the similarity among four emission models for the liquid materials with volatile-solvent such as paint and multicolor wall-coat. But for low volatile solid materials, such as wall-paper, floor-wax, mothball, the sink model and the empirical model were better than the dilution model and vapor pressure model. Only for air freshener, it was improper to the total VOCs concentration as a parameter.

  10. 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

  11. Porphyrin-quinone compounds as synthetic models of the reaction centre in photosynthesis

    Science.gov (United States)

    Borovkov, V. V.; Evstigneeva, Rima P.; Strekova, L. N.; Filippovich, E. I.

    1989-06-01

    Data on the synthesis, steric structure, and photochemical properties of porphyrin-quinone compounds as synthetic models of the reaction centre in photosynthesis are examined and described systematically. The bibliography includes 113 references.

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

    DEFF Research Database (Denmark)

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

    2003-01-01

    soils, regressions or models are in use, which were not intended to be used for tree fruits. A simple model for uptake of neutral organic contaminants into fruits is developed. It considers xylem and phloem transport to fruits through the stem. The mass balance is solved for the steady...

  13. Evidence for a transition state model compound of in-plane vinylic SN2 reaction.

    Science.gov (United States)

    Yamaguchi, Torahiko; Yamamoto, Yohsuke; Fujiwara, Yoshihisa; Tanimoto, Yoshifumi

    2005-06-23

    [reaction: see text] To isolate a transition state model compound of an in-plane vinylic S(N)2 reaction, vinyl bromide 6 bearing a newly synthesized tridentate ligand derived from 1,8-dimethoxythioxanthen-9-one (5) was prepared as a precursor. Although irradiation of 6 gave demethylated benzofuran 12, a transient broad peak which indicates formation of the desired transition state model compound was observed in the laser flash photolytic study.

  14. Analysis of inelastic neutron scattering results on model compounds of the nitrogenous bases of the nucleotides

    Indian Academy of Sciences (India)

    J Tomkinson

    2008-10-01

    The role that model compounds can play in understanding the vibrational eigenvectors of molecules is discussed. Assigning the spectra of model compounds is of particular importance and the individual-scaling approach, that has been used with isolated molecule ab-initio calculations, is outlined. Special emphasis is given to recent work on assigning the spectra of three 5-6 heterobicyclic systems; indole, benzimidazole and isatin.

  15. 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.

  16. Modeling emissions of volatile organic compounds from silage storages and feed lanes

    Science.gov (United States)

    An initial volatile organic compound (VOC) emission model for silage sources, developed using experimental data from previous studies, was incorporated into the Integrated Farm System Model (IFSM), a whole-farm simulation model used to assess the performance, environmental impacts, and economics of ...

  17. Modeling of Intermetallic Compounds Growth Between Dissimilar Metals

    Science.gov (United States)

    Wang, Li; Wang, Yin; Prangnell, Philip; Robson, Joseph

    2015-09-01

    A model has been developed to predict growth kinetics of the intermetallic phases (IMCs) formed in a reactive diffusion couple between two metals for the case where multiple IMC phases are observed. The model explicitly accounts for the effect of grain boundary diffusion through the IMC layer, and can thus be used to explore the effect of IMC grain size on the thickening of the reaction layer. The model has been applied to the industrially important case of aluminum to magnesium alloy diffusion couples in which several different IMC phases are possible. It is demonstrated that there is a transition from grain boundary-dominated diffusion to lattice-dominated diffusion at a critical grain size, which is different for each IMC phase. The varying contribution of grain boundary diffusion to the overall thickening kinetics with changing grain size helps explain the large scatter in thickening kinetics reported for diffusion couples produced under different conditions.

  18. Synthesis of a naphthalene-hydroxynaphthalene polymer model compound. Final report, June 13, 1990--September 12, 1991

    Energy Technology Data Exchange (ETDEWEB)

    1991-10-02

    The objective of this project was the synthesis of one pound of a new naphthalene-hydroxynaphthalene polymer model compound for use in coal combustion studies. Since this compound was an unreported compound, this effort also required the development of a synthetic route to this compound (including routes to the unique and unreported intermediates leading to its synthesis).

  19. Effect of Structure on the Interactions between Five Natural Antimicrobial Compounds and Phospholipids of Bacterial Cell Membrane on Model Monolayers

    Directory of Open Access Journals (Sweden)

    Stella W. Nowotarska

    2014-06-01

    Full Text Available Monolayers composed of bacterial phospholipids were used as model membranes to study interactions of the naturally occurring phenolic compounds 2,5-dihydroxybenzaldehyde and 2-hydroxy-5-methoxybenzaldehyde, and the plant essential oil compounds carvacrol, cinnamaldehyde, and geraniol, previously found to be active against both Gram-positive and Gram-negative pathogenic microorganisms. The lipid monolayers consist of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine (DPPE, 1,2-dihexa- decanoyl-sn-glycero-3-phospho-(1'-rac-glycerol (DPPG, and 1,1',2,2'-tetratetradecanoyl cardiolipin (cardiolipin. Surface pressure–area (π-A and surface potential–area (Δψ-A isotherms were measured to monitor changes in the thermodynamic and physical properties of the lipid monolayers. Results of the study indicated that the five compounds modified the three lipid monolayer structures by integrating into the monolayer, forming aggregates of antimicrobial –lipid complexes, reducing the packing effectiveness of the lipids, increasing the membrane fluidity, and altering the total dipole moment in the monolayer membrane model. The interactions of the five antimicrobial compounds with bacterial phospholipids depended on both the structure of the antimicrobials and the composition of the monolayers. The observed experimental results provide insight into the mechanism of the molecular interactions between naturally-occurring antimicrobial compounds and phospholipids of the bacterial cell membrane that govern activities.

  20. Solubility Prediction of Active Pharmaceutical Compounds with the UNIFAC Model

    Science.gov (United States)

    Nouar, Abderrahim; Benmessaoud, Ibtissem; Koutchoukali, Ouahiba; Koutchoukali, Mohamed Salah

    2016-03-01

    The crystallization from solution of an active pharmaceutical ingredient requires the knowledge of the solubility in the entire temperature range investigated during the process. However, during the development of a new active ingredient, these data are missing. Its experimental determination is possible, but tedious. UNIFAC Group contribution method Fredenslund et al. (Vapor-liquid equilibria using UNIFAC: a group contribution method, 1977; AIChE J 21:1086, 1975) can be used to predict this physical property. Several modifications on this model have been proposed since its development in 1977, modified UNIFAC of Dortmund Weidlich et al. (Ind Eng Chem Res 26:1372, 1987), Gmehling et al. (Ind Eng Chem Res 32:178, 1993), Pharma-modified UNIFAC Diedrichs et al. (Evaluation und Erweiterung thermodynamischer Modelle zur Vorhersage von Wirkstofflöslichkeiten, PhD Thesis, 2010), KT-UNIFAC Kang et al. (Ind Eng Chem Res 41:3260, 2002), ldots In this study, we used UNIFAC model by considering the linear temperature dependence of interaction parameters as in Pharma-modified UNIFAC and structural groups as defined by KT-UNIFAC first-order model. More than 100 binary datasets were involved in the estimation of interaction parameters. These new parameters were then used to calculate activity coefficient and solubility of some molecules in various solvents at different temperatures. The model gives better results than those from the original UNIFAC and shows good agreement between the experimental solubility and the calculated one.

  1. Enzymatically triggered release of dye model compounds from zeinparticles

    NARCIS (Netherlands)

    Nieuwland, M.; Papen-Botterhuis, N.E.; Drost, W.C.; Slaghek, T.M.; Erich, B.S.J.F.

    2016-01-01

    tA responsive release system consisting of biocide encapsulated by the hydrophobic protein zein wasinvestigated, in which a biocide will be released if growth of micro-organisms occurs. Because biociderelease is difficult to detect, a model system using dyes with different size, polarity and charge

  2. 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...

  3. Phenolic mediators enhance the manganese peroxidase catalyzed oxidation of recalcitrant lignin model compounds and synthetic lignin.

    Science.gov (United States)

    Nousiainen, Paula; Kontro, Jussi; Manner, Helmiina; Hatakka, Annele; Sipilä, Jussi

    2014-11-01

    Fungal oxidative enzymes, such as peroxidases and laccases, are the key catalysts in lignin biodegradation in vivo, and consequently provide an important source for industrial ligninolytic biocatalysts. Recently, it has been shown that some syringyl-type phenolics have potential as industrial co-oxidants or mediators, in laccase-catalyzed modification of lignocellulosic material. We have now studied the effect of such mediators with ligninolytic peroxidases on oxidation of the most recalcitrant lignin model compounds. We found that they are able to enhance the manganese peroxidase (MnP) catalyzed oxidation reactions of small non-phenolic compounds, veratryl alcohol and veratrylglycerol β-guaiacyl ether (adlerol), which are not usually oxidized by manganese peroxidases alone. In these experiments we compared two peroxidases from white-rot fungi, MnP from Phlebia sp. Nf b19 and versatile peroxidase (VP) from Bjerkandera adusta under two oxidation conditions: (i) the Mn(III) initiated mediated oxidation by syringyl compounds and (ii) the system involving MnP-dependent lipid peroxidation, both with production of (hydrogen) peroxides in situ to maintain the peroxidase catalytic cycle. It was found that both peroxidases produced α-carbonyl oxidation product of veratryl alcohol in clearly higher yields in reactions mediated by phenoxy radicals than in lipid-peroxyl radical system. The oxidation of adlerol, on the other hand, was more efficient in lipid-peroxidation-system. VP was more efficient than MnP in the oxidation of veratryl alcohol and showed its lignin peroxidase type activity in the reaction conditions indicated by some cleavage of Cα-Cβ-bond of adlerol. Finally, the mediator assisted oxidation conditions were applied in the oxidation of synthetic lignin (DHP) and the structural analysis of the oxidized polymers showed clear modifications in the polymer outcome, e.g. the oxidation resulted in reduced amount of aliphatic hydroxyls indicated by (31)P NMR

  4. A semiempirical model for estimating the hydration free energy of neutral nonpolar compounds

    Science.gov (United States)

    Ratkova, E. L.

    2012-10-01

    An improved semiempirical model for determining the hydration free energy of neutral nonpolar compounds is presented. The model is based on a combination of the RISM approach of the integral equation theory and empirical correlations. It is demonstrated that the developed model has high predictive ability for alkanes, alkenes, and dienes (present only in the test set of compounds). It is concluded that this semiempirical model can be applied in estimating the hydration free energy of more complicated structures based on saturated and nonsaturated aliphatic hydrocarbons.

  5. An Extension of the Rasch Model for Ratings Providing Both Location and Dispersion Parameters.

    Science.gov (United States)

    Andrich, David

    1982-01-01

    An elaboration of a psychometric model for rated data, which belongs to the class of Rasch models, is shown to provide a model with two parameters, one characterizing location and one characterizing dispersion. Characteristics of the dispersion parameter are discussed. (Author/JKS)

  6. Modeling secondary organic aerosol formation through cloud processing of organic compounds

    Directory of Open Access Journals (Sweden)

    J. Chen

    2007-10-01

    Full Text Available Interest in the potential formation of secondary organic aerosol (SOA through reactions of organic compounds in condensed aqueous phases is growing. In this study, the potential formation of SOA from irreversible aqueous-phase reactions of organic species in clouds was investigated. A new proposed aqueous-phase chemistry mechanism (AqChem is coupled with the existing gas-phase Caltech Atmospheric Chemistry Mechanism (CACM and the Model to Predict the Multiphase Partitioning of Organics (MPMPO that simulate SOA formation. AqChem treats irreversible organic reactions that lead mainly to the formation of carboxylic acids, which are usually less volatile than the corresponding aldehydic compounds. Zero-dimensional model simulations were performed for tropospheric conditions with clouds present for three consecutive hours per day. Zero-dimensional model simulations show that 48-h average SOA formation is increased by 27% for a rural scenario with strong monoterpene emissions and 7% for an urban scenario with strong emissions of aromatic compounds, respectively, when irreversible organic reactions in clouds are considered. AqChem was also incorporated into the Community Multiscale Air Quality Model (CMAQ version 4.4 with CACM/MPMPO and applied to a previously studied photochemical episode (3–4 August 2004 focusing on the eastern United States. The CMAQ study indicates that the maximum contribution of SOA formation from irreversible reactions of organics in clouds is 0.28 μg m−3 for 24-h average concentrations and 0.60 μg m−3 for one-hour average concentrations at certain locations. On average, domain-wide surface SOA predictions for the episode are increased by 9% when irreversible, in-cloud processing of organics is considered. Because aldehydes of carbon number greater than four are assumed to convert fully to the corresponding carboxylic acids upon reaction with OH in cloud droplets and this assumption may overestimate

  7. In situ catalytic hydrogenation of model compounds and biomass-derived phenolic compounds for bio-oil upgrading

    Science.gov (United States)

    Junfeng Feng; Zhongzhi Yang; Chung-yun Hse; Qiuli Su; Kui Wang; Jianchun Jiang; Junming Xu

    2017-01-01

    The renewable phenolic compounds produced by directional liquefaction of biomass are a mixture of complete fragments decomposed from native lignin. These compounds are unstable and difficult to use directly as biofuel. Here, we report an efficient in situ catalytic hydrogenation method that can convert phenolic compounds into saturated cyclohexanes. The process has...

  8. Ortho-Hydroxylation of Phenol by Tyrosinase Model Compounds

    Institute of Scientific and Technical Information of China (English)

    Dai Rong YUAN; Jia Ming YAN; Cheng Zhi YU; Ru Gang XIE

    2005-01-01

    A series of tyrosinase model ligands and complexes containing polyimidazoles were prepared. 2, 4-Di-tert-butyl-phenol was ortho-hydroxylated by the binuclear copper (I) complex [Cu2(6a)(CH3CN)2](ClO4)2 8a and molecular dioxygen under mild conditions with up to 80.4% yield, 91.4% selectivity and 92.0% conversion.

  9. An elastic compound tube model for a single osteon.

    Science.gov (United States)

    Braidotti, P; Branca, F P; Sciubba, E; Stagni, L

    1995-04-01

    A model is developed whereby the secondary osteon--the dominant microstructural component of the cortical bone tissue--is considered as an n-layered cylinder with internal stresses in linear isotropic elasticity. An exact solution is obtained for a loading condition represented by a tensile-compressive force. The lengthening, the side deformation, and the strain energy of the system are explicitly calculated. The behavior of the main elastic quantities is illustrated by graphs. In particular, the important role played by the parity of the number of lamellae is revealed.

  10. Providing Real-time Sea Ice Modeling Support to the U.S. Coast Guard

    Science.gov (United States)

    Allard, Richard; Dykes, James; Hebert, David; Posey, Pamela; Rogers, Erick; Wallcraft, Alan; Phelps, Michael; Smedstad, Ole Martin; Wang, Shouping; Geiszler, Dan

    2016-04-01

    The Naval Research Laboratory (NRL) supported the U.S. Coast Guard Research Development Center (RDC) through a demonstration project during the summer and autumn of 2015. Specifically, a modeling system composed of a mesoscale atmospheric model, regional sea ice model, and regional wave model were loosely coupled to provide real-time 72-hr forecasts of environmental conditions for the Beaufort/Chukchi Seas. The system components included a 2-km regional Community Ice CodE (CICE) sea ice model, 15-km Coupled Ocean Atmosphere Mesoscale Prediction System (COAMPS) atmospheric model, and a 5-km regional WAVEWATCH III wave model. The wave model utilized modeled sea ice concentration fields to incorporate the effects of sea ice on waves. The other modeling components assimilated atmosphere, ocean, and ice observations available from satellite and in situ sources. The modeling system generated daily 72-hr forecasts of synoptic weather (including visibility), ice drift, ice thickness, ice concentration and ice strength for missions within the economic exclusion zone off the coast of Alaska and a transit to the North Pole in support of the National Science Foundation GEOTRACES cruise. Model forecasts graphics were shared on a common web page with selected graphical products made available via ftp for bandwidth limited users. Model ice thickness and ice drift show very good agreement compared with Cold Regions Research and Engineering Laboratory (CRREL) Ice Mass Balance buoys. This demonstration served as a precursor to a fully coupled atmosphere-ocean-wave-ice modeling system under development. National Ice Center (NIC) analysts used these model data products (CICE and COAMPS) along with other existing model and satellite data to produce the predicted 48-hr position of the ice edge. The NIC served as a liaison with the RDC and NRL to provide feedback on the model predictions. This evaluation provides a baseline analysis of the current models for future comparison studies

  11. Identification of small molecule lead compounds for visceral leishmaniasis using a novel ex vivo splenic explant model system.

    Directory of Open Access Journals (Sweden)

    Yaneth Osorio

    Full Text Available BACKGROUND: New drugs are needed to treat visceral leishmaniasis (VL because the current therapies are toxic, expensive, and parasite resistance may weaken drug efficacy. We established a novel ex vivo splenic explant culture system from hamsters infected with luciferase-transfected Leishmania donovani to screen chemical compounds for anti-leishmanial activity. METHODOLOGY/PRINCIPAL FINDINGS: THIS MODEL HAS ADVANTAGES OVER IN VITRO SYSTEMS IN THAT IT: 1 includes the whole cellular population involved in the host-parasite interaction; 2 is initiated at a stage of infection when the immunosuppressive mechanisms that lead to progressive VL are evident; 3 involves the intracellular form of Leishmania; 4 supports parasite replication that can be easily quantified by detection of parasite-expressed luciferase; 5 is adaptable to a high-throughput screening format; and 6 can be used to identify compounds that have both direct and indirect anti-parasitic activity. The assay showed excellent discrimination between positive (amphotericin B and negative (vehicle controls with a Z' Factor >0.8. A duplicate screen of 4 chemical libraries containing 4,035 compounds identified 202 hits (5.0% with a Z score of <-1.96 (p<0.05. Eighty-four (2.1% of the hits were classified as lead compounds based on the in vitro therapeutic index (ratio of the compound concentration causing 50% cytotoxicity in the HepG(2 cell line to the concentration that caused 50% reduction in the parasite load. Sixty-nine (82% of the lead compounds were previously unknown to have anti-leishmanial activity. The most frequently identified lead compounds were classified as quinoline-containing compounds (14%, alkaloids (10%, aromatics (11%, terpenes (8%, phenothiazines (7% and furans (5%. CONCLUSIONS/SIGNIFICANCE: The ex vivo splenic explant model provides a powerful approach to identify new compounds active against L. donovani within the pathophysiologic environment of the infected spleen

  12. Rigorous selection of random forest models for identifying compounds that activate toxicity-related pathways

    Directory of Open Access Journals (Sweden)

    Yoshihiro eUesawa

    2016-02-01

    Full Text Available Random forest (RF is a machine-learning ensemble method with high predictive performance. Majority voting in RF uses the discrimination results in numerous decision trees produced from bootstrapping data. For the same dataset, the bootstrapping process yields different predictive capacities in each generation. As participants in the Toxicology in the 21st Century (Tox21 DATA Challenge 2014, we produced numerous RF models for predicting the structures of compounds that can activate each toxicity-related pathway, and then selected the model with the highest predictive ability. Half of the compounds in the training dataset supplied by the competition organizer were allocated to the validation dataset. The remaining compounds were used in model construction. The charged and uncharged forms of each molecule were calculated using the molecular operating environment (MOE software. Subsequently, the descriptors were computed using MOE, MarvinView, and Dragon. These combined methods yielded over 4,071 descriptors for model construction. Using these descriptors, pattern recognition analyses were performed by RF implemented in JMP Pro (a statistical software package. A hundred to two hundred RF models were generated for each pathway. The predictive performance of each model was tested against the validation dataset, and the best-performing model was selected. In the competition, the latter model selected a best-performing model from the 50% test set that best predicted the structures of compounds that activate the estrogen receptor ligand-binding domain (ER-LBD.

  13. Biobased Contents of Natural Rubber Model Compound and Its Separated Constituents

    Directory of Open Access Journals (Sweden)

    Masao Kunioka

    2014-02-01

    Full Text Available Production of rubber products with biobased constituents from biomass resources is desirable for conserving our planet’s limited resources and preventing global warming. Herein, a natural rubber model compound was produced to determine the biobased contents as per various indices for calculating the amount of biomass resources used in rubber products. The biobased mass and biobased carbon contents of the natural rubber model compound were 38.7% and 39.2%, respectively, which were calculated from the feed amounts of the constituents as per the International Organization for Standardization (ISO/the draft of International Standard (DIS 16620-2 and 16620-4. The model compound was separated into its constituents such as polymer, additive, carbon black, and zinc oxide using ISO 1407, 4650, 7720-2, and 9924-3. The biobased carbon content of this model compound was 37.6%, calculated from the percent of modern carbon (pMC, which was measured directly using accelerator mass spectrometry (AMS. The calculated values for this model compound agreed with those calculated from the feed amounts of the constituents. Thus, it was confirmed that these calculation and determination methods of the biobased mass and the biobased carbon contents for rubber products should be published as new ISO international standards after a discussion at technical committee 45, “rubber and rubber products” to evaluate rubber products with larger biobased contents of natural rubber and other biobased ingredients.

  14. Study on kinetic model of microwave thermocatalytic treatment of biomass tar model compound.

    Science.gov (United States)

    Anis, Samsudin; Zainal, Z A

    2014-01-01

    Kinetic model parameters for toluene conversion under microwave thermocatalytic treatment were evaluated. The kinetic rate constants were determined using integral method based on experimental data and coupled with Arrhenius equation for obtaining the activation energies and pre-exponential factors. The model provides a good agreement with the experimental data. The kinetic model was also validated with standard error of 3% on average. The extrapolation of the model showed a reasonable trend to predict toluene conversion and product yield both in thermal and catalytic treatments. Under microwave irradiation, activation energy of toluene conversion was lower in the range of 3-27 kJ mol(-1) compared to those of conventional heating reported in the literatures. The overall reaction rate was six times higher compared to conventional heating. As a whole, the kinetic model works better for tar model removal in the absence of gas reforming within a level of reliability demonstrated in this study.

  15. Finite Time Ruin Probabilities and Large Deviations for Generalized Compound Binomial Risk Models

    Institute of Scientific and Technical Information of China (English)

    Yi Jun HU

    2005-01-01

    In this paper, we extend the classical compound binomial risk model to the case where the premium income process is based on a Poisson process, and is no longer a linear function. For this more realistic risk model, Lundberg type limiting results for the finite time ruin probabilities are derived. Asymptotic behavior of the tail probabilities of the claim surplus process is also investigated.

  16. Large deviations for generalized compound Poisson risk models and its bankruptcy moments

    Institute of Scientific and Technical Information of China (English)

    HU Yijun

    2004-01-01

    We extend the classical compound Poisson risk model to the case where the premium income process, based on a Poisson process, is no longer a linear function.For this more realistic risk model, Lundberg type limiting results on the finite time ruin probabilities are derived. Asymptotic behaviour of the tail probabilities of the claim surplus process is also investigated.

  17. Mixtures of compound Poisson processes as models of tick-by-tick financial data

    CERN Document Server

    Scalas, E

    2006-01-01

    A model for the phenomenological description of tick-by-tick share prices in a stock exchange is introduced. It is based on mixtures of compound Poisson processes. Preliminary results based on Monte Carlo simulation show that this model can reproduce various stylized facts.

  18. Mixtures of compound Poisson processes as models of tick-by-tick financial data

    Science.gov (United States)

    Scalas, Enrico

    2007-10-01

    A model for the phenomenological description of tick-by-tick share prices in a stock exchange is introduced. It is based on mixtures of compound Poisson processes. Preliminary results based on Monte Carlo simulation show that this model can reproduce various stylized facts.

  19. 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 a...

  20. Model of mechanism of providing of strategic firmness of machine-building enterprise

    Directory of Open Access Journals (Sweden)

    I.V. Movchan

    2011-03-01

    Full Text Available In the article is considered theoretical aspects of strategic firmness and the developed algorithmic model of mechanism providing of strategic firmness of machine-building enterprise.

  1. Catalytic conversion of lignin pyrolysis model compound- guaiacol and its kinetic model including coke formation

    Science.gov (United States)

    Zhang, Huiyan; Wang, Yun; Shao, Shanshan; Xiao, Rui

    2016-11-01

    Lignin is the most difficult to be converted and most easy coking component in biomass catalytic pyrolysis to high-value liquid fuels and chemicals. Catalytic conversion of guaiacol as a lignin model compound was conducted in a fixed-bed reactor over ZSM-5 to investigate its conversion and coking behaviors. The effects of temperature, weight hourly space velocity (WHSV) and partial pressure on product distribution were studied. The results show the maximum aromatic carbon yield of 28.55% was obtained at temperature of 650 °C, WHSV of 8 h‑1 and partial pressure of 2.38 kPa, while the coke carbon yield was 19.55%. The reaction pathway was speculated to be removing methoxy group to form phenols with further aromatization to form aromatics. The amount of coke increased with increasing reaction time. The surface area and acidity of catalysts declined as coke formed on the acid sites and blocked the pore channels, which led to the decrease of aromatic yields. Finally, a kinetic model of guaiacol catalytic conversion considering coke deposition was built based on the above reaction pathway to properly predict product distribution. The experimental and model predicting data agreed well. The correlation coefficient of all equations were all higher than 0.90.

  2. 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

  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. A Mulitivariate Statistical Model Describing the Compound Nature of Soil Moisture Drought

    Science.gov (United States)

    Manning, Colin; Widmann, Martin; Bevacqua, Emanuele; Maraun, Douglas; Van Loon, Anne; Vrac, Mathieu

    2017-04-01

    Soil moisture in Europe acts to partition incoming energy into sensible and latent heat fluxes, thereby exerting a large influence on temperature variability. Soil moisture is predominantly controlled by precipitation and evapotranspiration. When these meteorological variables are accumulated over different timescales, their joint multivariate distribution and dependence structure can be used to provide information of soil moisture. We therefore consider soil moisture drought as a compound event of meteorological drought (deficits of precipitation) and heat waves, or more specifically, periods of high Potential Evapotraspiration (PET). We present here a statistical model of soil moisture based on Pair Copula Constructions (PCC) that can describe the dependence amongst soil moisture and its contributing meteorological variables. The model is designed in such a way that it can account for concurrences of meteorological drought and heat waves and describe the dependence between these conditions at a local level. The model is composed of four variables; daily soil moisture (h); a short term and a long term accumulated precipitation variable (Y1 and Y_2) that account for the propagation of meteorological drought to soil moisture drought; and accumulated PET (Y_3), calculated using the Penman Monteith equation, which can represent the effect of a heat wave on soil conditions. Copula are multivariate distribution functions that allow one to model the dependence structure of given variables separately from their marginal behaviour. PCCs then allow in theory for the formulation of a multivariate distribution of any dimension where the multivariate distribution is decomposed into a product of marginal probability density functions and two-dimensional copula, of which some are conditional. We apply PCC here in such a way that allows us to provide estimates of h and their uncertainty through conditioning on the Y in the form h=h|y_1,y_2,y_3 (1) Applying the model to various

  5. Compound-specific 15N analysis of amino acids in 15N tracer experiments provide an estimate of newly synthesised soil protein from inorganic and organic substrates

    Science.gov (United States)

    Charteris, Alice; Michaelides, Katerina; Evershed, Richard

    2015-04-01

    Organic N concentrations far exceed those of inorganic N in most soils and despite much investigation, the composition and cycling of this complex pool of SOM remains poorly understood. A particular problem has been separating more recalcitrant soil organic N from that actively cycling through the soil system; an important consideration in N cycling studies and for the soil's nutrient supplying capacity. The use of 15N-labelled substrates as stable isotope tracers has contributed much to our understanding of the soil system, but the complexity and heterogeneity of soil organic N prevents thorough compound-specific 15N analyses of organic N compounds and makes it difficult to examine any 15N-labelled organic products in any detail. As a result, a significant proportion of previous work has either simply assumed that since the majority of soil N is organic, all of the 15N retained in the soil is organic N (e.g. Sebilo et al., 2013) or subtracted 15N-labelled inorganic compounds from bulk values (e.g. Pilbeam et al., 1997). While the latter approach is more accurate, these methods only provide an estimate of the bulk 15N value of an extremely complex and non-uniformly labelled organic pool. A more detailed approach has been to use microbial biomass extraction (Brookes et al., 1985) and subsequent N isotopic analysis to determine the 15N value of biomass-N, representing the fraction of 15N assimilated by microbes or the 15N cycling through the 'living' or 'active' portion of soil organic N. However, this extraction method can only generate estimates and some lack of confidence in its validity and reliability remains. Here, we present an alternative technique to obtain a measure of the assimilation of an applied 15N substrate by the soil microbial biomass and an estimate of the newly synthesized soil protein, which is representative of the magnitude of the active soil microbial biomass. The technique uses a stable isotope tracer and compound-specific 15N analysis, but

  6. Effects of structure on the interactions between five natural antimicrobial compounds and phospholipids of bacterial cell membrane on model monolayers

    Science.gov (United States)

    Monolayers composed of bacterial phospholipids were used as model membranes to study interactions of naturally occurring phenolic compounds 2,5-dihydroxybenzaldehyde, 2-hydroxy-5-methoxybenzaldehyde and the plant essential oil compounds carvacrol, cinnamaldehyde, and geraniol, previously found to be...

  7. 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

  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. Building the Bridge between Operations and Outcomes : Modelling and Evaluation of Health Service Provider Networks

    NARCIS (Netherlands)

    M. Mahdavi (Mahdi)

    2015-01-01

    markdownabstract__Abstract__ The PhD research has two objectives: - To develop generally applicable operational models which allow developing the evidence base for health service operations in provider networks. - To contribute to the evidence base by validating the model through application to hea

  10. Sorption of toxic organic compounds on wastewater solids: Mechanism and modeling

    Energy Technology Data Exchange (ETDEWEB)

    Wang, L.; Govind, R.; Dobbs, R.A.

    1992-01-01

    Sorption of toxic organic compounds on wastewater solids is an important process in conventional biological wastewater treatment systems. The extent of accumulation of toxic organic compounds by sorption onto wastewater solids not only affects the efficiency of the treatment system, but also impacts the management of wastewater solids. The study is an attempt to propose a mechanism for understanding the sorption phenomenon and to develop a model for sorption on wastewater solids based on the proposed mechanism. It was postulated that sorption was a combination of two processes: adsorption and partitioning. A sorption model was developed for both single component and multicomponent systems. The model was tested using single component experimental isotherm data of eight toxic organic compounds.

  11. Modeling of half-Heusler compound NiMnSb within tight-binding approximation

    Science.gov (United States)

    Sugiyanto, Majidi, M. A.; Nanto, D.

    2017-07-01

    Heusler compounds are families of magnetic materials with general stoichiometry of either X2YZ (full-Heusler compound) or XYZ (half-Heusler compound), with X and Y being transition metal elements, and Z a main-group element. Their various potentials for technology development make them be still relevant as a subject of both experimental and theoretical studies. Half-Heusler compounds are generally crystallized in the C1b-type structure. The magnetic moments of such materials may be predicted using Slater-Pauling rule, giving m = (Nvalence electrons - 18)µB per formula unit. However, this simple counting rule does not always work for all compounds in this group. This motivates us to perform a theoretical study to investigate the mechanism of magnetic moment formation microscopically. As a case study, we focus on NiMnSb, a particular half-Heusler compound, for which comparison between existing experimental results and theoretical predictions of its magnetic moment has not yet been quite convincing. We model the system by constructing a tight-binding-based Hamiltonian, incorporating Hubbard repulsive as well as spin-spin interactions for the electrons occupying the d-orbitals. We solve the model using Green's function approach, and treat the interaction terms within the mean-field approximation. At this stage, we aim to formulate the computational algorithm for the overall calculation process. Our final goal is to compute the total magnetic moment per unit cell of this system and compare it with available experimental data.

  12. Modelling day-time concentrations of biogenic volatile organic compounds in a boreal forest canopy

    Directory of Open Access Journals (Sweden)

    H. K. Lappalainen

    2010-08-01

    Full Text Available Three different models for day-time atmospheric methanol, acetaldehyde, acetone, isoprene and monoterpene concentrations were developed using measurements above a boreal forest stand in Southern Finland in 2006–2007 and tested against an independent dataset from the same forest measured in summer 2008. The models were based on the exponential relationship between air temperature and the concentration of biogenic volatile organic compounds (BVOC. Our first model for BVOC concentrations was a simple exponential function of air temperature (T-model. The T-model could explain 27–66% of the variation of all the compounds, but it failed to catch the extremely high concentration peaks observed in summer. To improve the temperature model we developed two other models. The second model, a Temperature-State of Development- model (T-S model, included two explaining variables: air temperature and the seasonal photosynthetic efficiency. This model performed slightly better compared to the T-model for both datasets and increased the fraction of variation explained to 29–69%, but it still could not explain the high concentration peaks. To explain those we modified the T-S model to include environmental triggers that could increase the concentrations momentarily. The triggers that improved the model most were high photosynthetically active photon flux density (PPDF compared to the seasonally available radiation and high ozone concentration. The Trigger model described the peak concentrations somewhat better than T or T-S model, thus the level of explanation was improved and was 30–71%. This study shows the importance to include seasonal variations in photosynthetic efficiency when modeling BVOC concentrations and presents the idea of a trigger model for explaining high peak concentrations of BVOCs. Our study suggests that when developing a trigger type modelfurther the model and the triggers should be more compounds-specific.

  13. Urban and rural transport of semivolatile organic compounds at regional scale: A multimedia model approach.

    Science.gov (United States)

    Song, Shuai; Su, Chao; Lu, Yonglong; Wang, Tieyu; Zhang, Yueqing; Liu, Shijie

    2016-01-01

    Urban areas are generally regarded as major sources of some semivolatile organic compounds and other persistent organic pollutants (POPs) to the surrounding regions. Huge differences in contaminant emissions between urban and rural areas directly affect their fate in environmental media. Little is known about POPs behavior between urban and rural areas at a regional scale. A spatially resolved Berkeley-Trent-Urban-Rural Fate Model (BETR-UR) was designed by coupling land cover information to simulate the transport of POPs between urban and rural areas, and the Bohai Rim was used as a case study to estimate Polycyclic Aromatic Hydrocarbon (PAH) fate. The processes of contaminant fate including emission, inter-compartmental transfer, advection and degradation in urban and rural areas were simulated in the model. Simulated PAH concentrations in environmental media of urban and rural areas were very close to measured values. The model accuracy was highly improved, with the average absolute relative error for PAH concentrations reduced from 37% to 3% compared with unimproved model results. PAH concentrations in urban soil and air were considerably higher than those in rural areas. Sensitivity analysis showed temperature was the most influential parameter for Phen rather than for Bap, whose fate was more influenced by emission rate, compartment dimension, transport velocity and chemical persistence. Uncertainty analysis indicated modeled results in urban media had higher uncertainty than those in rural areas due to larger variations of emissions in urban areas. The differences in urban and rural areas provided us with valuable guidance on policy setting for urban-rural POP control.

  14. MI-QSAR models for prediction of corneal permeability of organic compounds

    Institute of Scientific and Technical Information of China (English)

    Cheng CHEN; Jie YANG

    2006-01-01

    Aim: To derive a theoretical model for the prediction of corneal permeability of miscellaneous organic compounds in drug design. Methods: A training set of 28structurally diverse compounds was used to build up the membrane-interaction quantitative structure-activity relationship (MI-QSAR) models. Intermolecular and intramolecular solute descriptors were computed using molecular mechanics,molecular dynamics simulations and quantum chemistry. The QSAR models were optimized using multidimensional linear regression fitting and a stepwise method.A test set of 8 compounds was evaluated using the models as part of a validation process. Results: Significant MI-QSAR models (R=0.976, S=0.1301, F=70.957) of corneal permeability of organic compounds were constructed. Corneal permeability was found to depend upon the sum of net atomic charges of hydrogen atoms attached to the heteroatoms (N, O), the sum of the absolute values of the net atomic charges of oxygen and nitrogen atoms, the principal moment of inertia (X),the Connolly accessible area and the conformational flexibility of the solute-membrane complex. Conclusion: The MI-QSAR models indicated that the corneal permeability of organic molecules was not only influenced by the organic solutes themselves, but also related to the properties of the solute-membrane complex,that is, the interactions of the molecule with the phospholipid-rich regions of cellular membranes.

  15. Predictive model of blood-brain barrier penetration of organic compounds

    Institute of Scientific and Technical Information of China (English)

    Xiao-lei MA; Cheng CHEN; Jie YANG

    2005-01-01

    Aim: To build up a theoretical model of organic compounds for the prediction of the activity of small molecules through the blood-brain barrier (BBB) in drug design. Methods: A training set of 37 structurally diverse compounds was used to construct quantitative structure-activity relationship (QSAR) models. Intermolecular and intramolecular solute descriptors were calculated using molecular mechanics, molecular dynamics simulations, quantum chemistry and so on. The QSAR models were optimized using multidimensional linear regression fitting and stepwise method. A test set of 8 compounds was evaluated using the models as part of a validation process. Results: Significant QSAR models (R=0.955, s=0.232) of the BBB penetration of organic compounds were constructed. BBB penetrationwas found to depend upon the polar surface area, the octanol/water partition coefficient, Balaban Index, the strength of a small molecule to combine with the membrane-water complex, and the changeability of the structure of a solute-membrane-water complex. Conclusion: The QSAR models indicate that the distribution of organic molecules through BBB is not only influenced by organic solutes themselves, but also relates to the properties of the solute-membrane-water complex, that is, interactions of the molecule with the phospholipid-rich regions of cellular membranes.

  16. RESEARCH ON SYSTEM DYNAMICS MODEL OF CONVEYANCE CAPACITY IN SYMMETRIC COMPOUND CHANNELS

    Institute of Scientific and Technical Information of China (English)

    YANG Ke-jun; CAO Shu-you; LIU Xing-nian

    2005-01-01

    Stage-discharge curves are particularly important in river basin management. For a compound channel, the stage-discharge curve is often difficult to be extrapolated to yield estimates of level for a given frequency of flow. By analyzing a large number of experimental data from Science and Engineering Research Council Flood Channel Facility (SERC-FCF) and applying system dynamics method, the authors established system dynamics model of conveyance capacity when rivers flow in an overbank mode, spilling onto the adjoining flood plain. The model was applied to a compound channel. And the corresponding simulated results are shown to attain high accurcy.

  17. 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.

  18. Detoxification of model phenolic compounds in lignocellulosic hydrolysates with peroxidase for butanol production from Clostridium beijerinckii.

    Science.gov (United States)

    Cho, Dae Haeng; Lee, Yun Jie; Um, Youngsoon; Sang, Byoung-In; Kim, Yong Hwan

    2009-07-01

    In the present study, we investigated the peroxidase-catalyzed detoxification of model phenolic compounds and evaluated the inhibitory effects of the detoxified solution on butanol production by Clostridium beijerinckii National Collection of Industrial and Marine Bacteria Ltd. 8052. The six phenolic compounds, p-coumaric acid, ferulic acid, 4-hydroxybenzoic acid, vanillic acid, syringaldehyde, and vanillin, were selected as model fermentation inhibitors generated during pretreatment and hydrolysis of lignocellulose. The enzyme reaction was optimized as a function of the reaction conditions of pH, peroxidase concentration, and hydrogen peroxide to substrate ratio. Most of the tested phenolics have a broad optimum pH range of 6.0 to 9. Removal efficiency increased with the molar ratio of H(2)O(2) to each compound up to 0.5-1.25. In the case of p-coumaric acid, ferulic acid, vanillic acid, and vanillin, the removal efficiency was almost 100% with only 0.01 microM of enzyme. The tested phenolic compounds (1 g/L) inhibited cell growth by 64-74%, while completely inhibiting the production of butanol. Although syringaldehyde and vanillin were less toxic on cell growth, the level of inhibition on the butanol production was quite different. The detoxified solution remarkably improved cell growth and surprisingly increased butanol production to the level of the control. Hence, our present study, using peroxidase for the removal of model phenolic compounds, could be applied towards the detoxification of lignocellulosic hydrolysates for butanol fermentation.

  19. 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.

  20. 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

  1. Providing a Connection between a Bayesian Inverse Modeling Tool and a Coupled Hydrogeological Processes Modeling Software

    Science.gov (United States)

    Frystacky, H.; Osorio-Murillo, C. A.; Over, M. W.; Kalbacher, T.; Gunnell, D.; Kolditz, O.; Ames, D.; Rubin, Y.

    2013-12-01

    The Method of Anchored Distributions (MAD) is a Bayesian technique for characterizing the uncertainty in geostatistical model parameters. Open-source software has been developed in a modular framework such that this technique can be applied to any forward model software via a driver. This presentation is about the driver that has been developed for OpenGeoSys (OGS), open-source software that can simulate many hydrogeological processes, including couple processes. MAD allows the use of multiple data types for conditioning the spatially random fields and assessing model parameter likelihood. For example, if simulating flow and mass transport, the inversion target variable could be hydraulic conductivity and the inversion data types could be head, concentration, or both. The driver detects from the OGS files which processes and variables are being used in a given project and allows MAD to prompt the user to choose those that are to be modeled or to be treated deterministically. In this way, any combination of processes allowed by OGS can have MAD applied. As for the software, there are two versions, each with its own OGS driver. A Windows desktop version is available as a graphical user interface and is ideal for the learning and teaching environment. High-throughput computing can even be achieved with this version via HTCondor if large projects want to be pursued in a computer lab. In addition to this desktop application, a Linux version is available equipped with MPI such that it can be run in parallel on a computer cluster. All releases can be downloaded from the MAD Codeplex site given below.

  2. 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.

  3. 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.

  4. Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Prana, Vinca [Laboratoire d' Electrochimie, Chimie des Interfaces et Modelisation pour l' Energie, CNRS UMR-7575, Chimie ParisTech, 11 rue P. et M. Curie, 75231 Paris Cedex 05 (France); Institut National de l' Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte (France); Fayet, Guillaume [Institut National de l' Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte (France); Rotureau, Patricia, E-mail: patricia.rotureau@ineris.fr [Institut National de l' Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte (France); Adamo, Carlo [Laboratoire d' Electrochimie, Chimie des Interfaces et Modelisation pour l' Energie, CNRS UMR-7575, Chimie ParisTech, 11 rue P. et M. Curie, 75231 Paris Cedex 05 (France)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer We developed QSPR models to predict impact sensitivity of nitroaliphatic compounds. Black-Right-Pointing-Pointer Two efficient models were rigorously validated according to the OECD principles. Black-Right-Pointing-Pointer One model is based only on simple constitutional descriptors. Black-Right-Pointing-Pointer The other model also includes more complex quantum descriptors. - Abstract: The European regulation of chemicals named REACH implies the assessment of a large number of substances based on their hazardous properties. However, the complete characterization of physico-chemical, toxicological and eco-toxicological properties by experimental means is incompatible with the imposed calendar of REACH. Hence, there is a real need in evaluating the capabilities of alternative methods such as quantitative structure-property relationship (QSPR) models, notably for physico-chemical properties. In the present work, the molecular structures of 50 itroaliphatic compounds were correlated with their impact sensitivities (h{sub 50%}) using such predictive models. More than 400 olecular descriptors (constitutional, topological, geometrical, quantum chemical) were calculated and linear and multi-linear regressions were performed to find accurate quantitative relationships with experimental impact sensitivities. Considering different sets of descriptors, four predictive models were obtained and two of them were selected for their predictive reliability. To our knowledge, these QSPR models for the impact sensitivity of nitroaliphatic compounds are the first ones being rigorously validated (both internally and externally) with defined applicability domains. They hence follow all OECD principles for regulatory acceptability of QSPRs, allowing possible application in REACH.

  5. Slab2 - Providing updated subduction zone geometries and modeling tools to the community

    Science.gov (United States)

    Hayes, G. P.; Hearne, M. G.; Portner, D. E.; Borjas, C.; Moore, G.; Flamme, H.

    2015-12-01

    The U.S. Geological Survey database of global subduction zone geometries (Slab1.0) combines a variety of geophysical data sets (earthquake hypocenters, moment tensors, active source seismic survey images of the shallow subduction zone, bathymetry, trench locations, and sediment thickness information) to image the shape of subducting slabs in three dimensions, at approximately 85% of the world's convergent margins. The database is used extensively for a variety of purposes, from earthquake source imaging, to magnetotelluric modeling. Gaps in Slab1.0 exist where input data are sparse and/or where slabs are geometrically complex (and difficult to image with an automated approach). Slab1.0 also does not include information on the uncertainty in the modeled geometrical parameters, or the input data used to image them, and provides no means to reproduce the models it described. Currently underway, Slab2 will update and replace Slab1.0 by: (1) extending modeled slab geometries to all global subduction zones; (2) incorporating regional data sets that may describe slab geometry in finer detail than do previously used teleseismic data; (3) providing information on the uncertainties in each modeled slab surface; (4) modifying our modeling approach to a fully-three dimensional data interpolation, rather than following the 2-D to 3-D steps of Slab1.0; (5) migrating the slab modeling code base to a more universally distributable language, Python; and (6) providing the code base and input data we use to create our models, such that the community can both reproduce the slab geometries, and add their own data sets to ours to further improve upon those models in the future. In this presentation we describe our vision for Slab2, and the first results of this modeling process.

  6. Provider dismissal policies and clustering of vaccine-hesitant families: an agent-based modeling approach.

    Science.gov (United States)

    Buttenheim, Alison M; Cherng, Sarah T; Asch, David A

    2013-08-01

    Many pediatric practices have adopted vaccine policies that require parents who refuse to vaccinate according to the ACIP schedule to find another health care provider. Such policies may inadvertently cluster unvaccinated patients into practices that tolerate non vaccination or alternative schedules, turning them into risky pockets of low herd immunity. The objective of this study was to assess the effect of provider zero-tolerance vaccination policies on the clustering of intentionally unvaccinated children. We developed an agent-based model of parental vaccine hesitancy, provider non-vaccination tolerance, and selection of patients into pediatric practices. We ran 84 experiments across a range of parental hesitancy and provider tolerance scenarios. When the model is initialized, all providers accommodate refusals and intentionally unvaccinated children are evenly distributed across providers. As provider tolerance decreases, hesitant children become more clustered in a smaller number of practices and eventually are not able to find a practice that will accept them. Each of these effects becomes more pronounced as the level of hesitancy in the population rises. Heterogeneity in practice tolerance to vaccine-hesitant parents has the unintended result of concentrating susceptible individuals within a small number of tolerant practices, while providing little if any compensatory protection to adherent individuals. These externalities suggest an agenda for stricter policy regulation of individual practice decisions.

  7. Predictive Modeling of Flavor Compound Formation in the Maillard Reaction: A SWOT Analysis

    NARCIS (Netherlands)

    Boekel, van M.A.J.S.

    2010-01-01

    The importance of Maillard flavor compounds for food quality is undisputed, but we are far from being able to control such formation quantitatively in food processing. Kinetic models attempt to predict rates of formation as a function of temperature, pH, water activity/content, and chemical reactivi

  8. 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...

  9. 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...

  10. Animal model for identifying therapetucually useful compounds for the treatment of sporadic amyotrophic lateral sclerosis

    OpenAIRE

    Gil Ayuso-Gontán, Carmen; Martínez, Ana

    2012-01-01

    [EN] The invention relates to a method for identifying compounds that are potentially useful for the treatment of sporadic amyotrophic lateral sclerosis (ALS), comprising the use of an animal model of rats, developed by means of the administration of β-Ν-methylamino-L-alanine (L-BMAA)

  11. 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-

  12. Animal model for identifying therapetucually useful compounds for the treatment of sporadic amyotrophic lateral sclerosis

    OpenAIRE

    Gil, Carmen; Martínez, Ana

    2012-01-01

    [EN] The invention relates to a method for identifying compounds that are potentially useful for the treatment of sporadic amyotrophic lateral sclerosis (ALS), comprising the use of an animal model of rats, developed by means of the administration of β-Ν-methylamino-L-alanine (L-BMAA)

  13. Fast pyrolysis in a novel wire-mesh reactor: decomposition of pine wood and model compounds

    NARCIS (Netherlands)

    Hoekstra, E.; Swaaij, van W.P.M.; Kersten, S.R.A.; Hogendoorn, J.A.

    2012-01-01

    In fast pyrolysis, biomass decomposition processes are followed by vapor phase reactions. Experimental results were obtained in a unique wire-mesh reactor using pine wood, KCl impregnated pine wood and several model compounds (cellulose, xylan, lignin, levoglucosan, glucose). The wire-mesh reactor w

  14. A Note on the Perturbed Compound Poisson Risk Model with a Threshold Dividend Strategy

    Institute of Scientific and Technical Information of China (English)

    Bo Li; Rong Wu

    2009-01-01

    In this paper, we consider the Perturbed Compound Poisson Risk Model with a threshold dividend strategy (PCT). Integro-differential equations (IDE) for its Gerber-Shiu functions and dividend payments function are stated. We mally focus on deriving the boundary conditions to solve these equations.

  15. 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-

  16. 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.

  17. 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 to ...

  18. Predictive Modeling of Flavor Compound Formation in the Maillard Reaction: A SWOT Analysis

    NARCIS (Netherlands)

    Boekel, van M.A.J.S.

    2010-01-01

    The importance of Maillard flavor compounds for food quality is undisputed, but we are far from being able to control such formation quantitatively in food processing. Kinetic models attempt to predict rates of formation as a function of temperature, pH, water activity/content, and chemical

  19. A Connectionist Model of Stimulus Class Formation with a Yes/No Procedure and Compound Stimuli

    Science.gov (United States)

    Tovar, Angel E.; Chavez, Alvaro Torres

    2012-01-01

    We analyzed stimulus class formation in a human study and in a connectionist model (CM) with a yes/no procedure, using compound stimuli. In the human study, the participants were six female undergraduate students; the CM was a feed-forward back-propagation network. Two 3-member stimulus classes were trained with a similar procedure in both the…

  20. 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 cond

  1. Modeling Potential Surface and Shallow Groundwater Storage Provided by Beaver Ponds Across Watersheds

    Science.gov (United States)

    Hafen, K.; Wheaton, J. M.; Macfarlane, W.

    2016-12-01

    Damming of streams by North American Beaver (Castor canadensis) has been shown to provide a host of potentially desirable hydraulic and hydrologic impacts. Notably, increases in surface water storage and groundwater storage may alter the timing and delivery of water around individual dams and dam complexes. Anecdotal evidence suggests these changes may be important for increasing and maintaining baseflow and even helping some intermittent streams flow perennially. In the arid west, these impacts could be particularly salient in the face of climate change. However, few studies have examined the hydrologic impacts of beaver dams at scales large enough to provide insight for water management, in part because understanding or modeling these impacts at large spatial scales has been precluded by uncertainty concerning the number of beaver dams a drainage network can support. Using the recently developed Beaver Restoration Assessment Tool (BRAT) to identify possible densities and spatial configurations of beaver dams, we developed a model that predicts the area and volume of surface water storage associated with dams of various sizes, and applied this model at different dam densities across multiple watersheds (HUC12) in northern Utah. We then used model results as inputs to the MODFLOW groundwater model to identify the subsequent changes to shallow groundwater storage. The spatially explicit water storage estimates produced by our approach will be useful in evaluating potential beaver restoration and conservation, and will also provide necessary information for developing hydrologic models to specifically identify the effects beaver dams may have on water delivery and timing.

  2. Tools and Algorithms to Link Horizontal Hydrologic and Vertical Hydrodynamic Models and Provide a Stochastic Modeling Framework

    Science.gov (United States)

    Salah, Ahmad M.; Nelson, E. James; Williams, Gustavious P.

    2010-04-01

    We present algorithms and tools we developed to automatically link an overland flow model to a hydrodynamic water quality model with different spatial and temporal discretizations. These tools run the linked models which provide a stochastic simulation frame. We also briefly present the tools and algorithms we developed to facilitate and analyze stochastic simulations of the linked models. We demonstrate the algorithms by linking the Gridded Surface Subsurface Hydrologic Analysis (GSSHA) model for overland flow with the CE-QUAL-W2 model for water quality and reservoir hydrodynamics. GSSHA uses a two-dimensional horizontal grid while CE-QUAL-W2 uses a two-dimensional vertical grid. We implemented the algorithms and tools in the Watershed Modeling System (WMS) which allows modelers to easily create and use models. The algorithms are general and could be used for other models. Our tools create and analyze stochastic simulations to help understand uncertainty in the model application. While a number of examples of linked models exist, the ability to perform automatic, unassisted linking is a step forward and provides the framework to easily implement stochastic modeling studies.

  3. Tools and Algorithms to Link Horizontal Hydrologic and Vertical Hydrodynamic Models and Provide a Stochastic Modeling Framework

    Directory of Open Access Journals (Sweden)

    Ahmad M Salah

    2010-12-01

    Full Text Available We present algorithms and tools we developed to automatically link an overland flow model to a hydrodynamic water quality model with different spatial and temporal discretizations. These tools run the linked models which provide a stochastic simulation frame. We also briefly present the tools and algorithms we developed to facilitate and analyze stochastic simulations of the linked models. We demonstrate the algorithms by linking the Gridded Surface Subsurface Hydrologic Analysis (GSSHA model for overland flow with the CE-QUAL-W2 model for water quality and reservoir hydrodynamics. GSSHA uses a two-dimensional horizontal grid while CE-QUAL-W2 uses a two-dimensional vertical grid. We implemented the algorithms and tools in the Watershed Modeling System (WMS which allows modelers to easily create and use models. The algorithms are general and could be used for other models. Our tools create and analyze stochastic simulations to help understand uncertainty in the model application. While a number of examples of linked models exist, the ability to perform automatic, unassisted linking is a step forward and provides the framework to easily implement stochastic modeling studies.

  4. Parameter sensitivity analysis of stochastic models provides insights into cardiac calcium sparks.

    Science.gov (United States)

    Lee, Young-Seon; Liu, Ona Z; Hwang, Hyun Seok; Knollmann, Bjorn C; Sobie, Eric A

    2013-03-05

    We present a parameter sensitivity analysis method that is appropriate for stochastic models, and we demonstrate how this analysis generates experimentally testable predictions about the factors that influence local Ca(2+) release in heart cells. The method involves randomly varying all parameters, running a single simulation with each set of parameters, running simulations with hundreds of model variants, then statistically relating the parameters to the simulation results using regression methods. We tested this method on a stochastic model, containing 18 parameters, of the cardiac Ca(2+) spark. Results show that multivariable linear regression can successfully relate parameters to continuous model outputs such as Ca(2+) spark amplitude and duration, and multivariable logistic regression can provide insight into how parameters affect Ca(2+) spark triggering (a probabilistic process that is all-or-none in a single simulation). Benchmark studies demonstrate that this method is less computationally intensive than standard methods by a factor of 16. Importantly, predictions were tested experimentally by measuring Ca(2+) sparks in mice with knockout of the sarcoplasmic reticulum protein triadin. These mice exhibit multiple changes in Ca(2+) release unit structures, and the regression model both accurately predicts changes in Ca(2+) spark amplitude (30% decrease in model, 29% decrease in experiments) and provides an intuitive and quantitative understanding of how much each alteration contributes to the result. This approach is therefore an effective, efficient, and predictive method for analyzing stochastic mathematical models to gain biological insight.

  5. 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.

  6. Modeling daily variation of trihalomethane compounds in drinking water system, Houston, Texas.

    Science.gov (United States)

    Chaib, Embarka; Moschandreas, Demetrios

    2008-03-01

    Total trihalomethanes (TTHM) concentrations vary widely and periodically between 70 and 130 ppb. Data from the National Environmental Services Laboratory, Houston, Texas indicate that pH and free residual chlorine contribute minimally to the wide variability of TTHM levels. Temperature variation in drinking fluctuates from 11 to 27 degrees C. The objective of this research is to formulate a model that delineates more clearly the daily variations of the most prevalent volatile trihalomethane by-products: chloroform (CHCl3), bromodichloromethane (CHBr2Cl), and bromoform (CHBr3) levels from drinking water. This model simulates the daily fluctuation of THM at a single location and at any time during the day as a function of the water temperature and the average concentration of TTHM, which can be estimated. The hypothesis of this study is that observed daily fluctuations of TTHM, CHCl3, CHCl2Br, CHClBr2, and CHBr3 are periodic. This hypothesis is tested using autocorrelation functions and it is shown that for the series of pH the correlation coefficient is maximal at zero lags, rapidly decreases to zero, and increases again between 4- and 6-h period. Such pattern suggests random fluctuation unrelated to time. However, the series of free residual chlorine, temperature, TTHM, CHCl3, CHCl2Br, CHClBr2, and CHBr3 suggest a different pattern. The correlation coefficient increases when the time-shift approaches 24 h. These repetitions in fluctuation of content over a 24-h period are statistically significant. The model formulated in this study provides insights in TTHM variation and is a necessary tool to reduce the error when estimating potential risk from exposure to trihalomethane compounds in drinking water system. In general, calculation of potential risk by using a value measured early morning or late afternoon concentrations were found minimal lead to an underestimation of the population risk.

  7. Providing evidence of likely being on time – Counterexample generation for CTMC model checking

    NARCIS (Netherlands)

    Han, T.; Katoen, J.P.; Namjoshi, K.; Yoneda, T.; Higashino, T.; Okamura, Y.

    2007-01-01

    Probabilistic model checkers typically provide a list of individual state probabilities on the refutation of a temporal logic formula. For large state spaces, this information is far too detailed to act as useful diagnostic feedback. For quantitative (constrained) reachability problems, sets of path

  8. Physical Models that Provide Guidance in Visualization Deconstruction in an Inorganic Context

    Science.gov (United States)

    Schiltz, Holly K.; Oliver-Hoyo, Maria T.

    2012-01-01

    Three physical model systems have been developed to help students deconstruct the visualization needed when learning symmetry and group theory. The systems provide students with physical and visual frames of reference to facilitate the complex visualization involved in symmetry concepts. The permanent reflection plane demonstration presents an…

  9. Using a Behavior Modeling Approach to Teach Students the Art of Providing and Receiving Verbal Feedback

    Science.gov (United States)

    Maritz, Carol A.

    2008-01-01

    Using a behavior modeling approach, this study examined how students' perceived self-efficacy improved as they developed, delivered, and evaluated professional presentations. Using journal entries and a self-efficacy assessment, students' perceived self-efficacy increased as they learned to provide and receive verbal peer feedback, and to stage…

  10. Using a Behavior Modeling Approach to Teach Students the Art of Providing and Receiving Verbal Feedback

    Science.gov (United States)

    Maritz, Carol A.

    2008-01-01

    Using a behavior modeling approach, this study examined how students' perceived self-efficacy improved as they developed, delivered, and evaluated professional presentations. Using journal entries and a self-efficacy assessment, students' perceived self-efficacy increased as they learned to provide and receive verbal peer feedback, and to stage…

  11. Implementation of cancer clinical care pathways: a successful model of collaboration between payers and providers.

    Science.gov (United States)

    Feinberg, Bruce A; Lang, James; Grzegorczyk, James; Stark, Donna; Rybarczyk, Thomas; Leyden, Thomas; Cooper, Joseph; Ruane, Thomas; Milligan, Scott; Stella, Philip; Scott, Jeffrey A

    2012-05-01

    Despite rising medical costs within the US health care system, quality and outcomes are not improving. Without significant policy reform, the cost-quality imbalance will reach unsustainable proportions in the foreseeable future. The rising cost of health care in part results from an expanding aging population with an increasing number of life-threatening diseases. This is further compounded by a growing arsenal of high-cost therapies. In no medical specialty is this more apparent than in the area of oncology. Numerous attempts to reduce costs have been attempted, often with limited benefit and brief duration. Because physicians directly or indirectly control or influence the majority of medical care costs, physician behavioral changes must occur to bend the health care cost curve in a sustainable fashion. Experts within academia, health policy, and business agree that a significant paradigm change in stakeholder collaboration will be necessary to accomplish behavioral change. Such a collaboration has been pioneered by Blue Cross Blue Shield of Michigan and Physician Resource Management, a highly specialized oncology health care consulting firm with developmental and ongoing technical, analytic, and consultative support from Cardinal Health Specialty Solutions, a division of Cardinal Health. We describe a successful statewide collaboration between payers and providers to create a cancer clinical care pathways program. We show that aligned stakeholder incentives can drive high levels of provider participation and compliance in the pathways that lead to physician behavioral changes. In addition, claims-based data can be collected, analyzed, and used to create and maintain such a program.

  12. Implementation of cancer clinical care pathways: s successful model of collaboration between payers and providers.

    Science.gov (United States)

    Feinberg, Bruce A; Lang, James; Grzegorczyk, James; Stark, Donna; Rybarczyk, Thomas; Leyden, Thomas; Cooper, Joseph; Ruane, Thomas; Milligan, Scott; Stella, Phillip; Scott, Jeffrey A

    2012-05-01

    Despite rising medical costs within the US healthcare system, quality and outcomes are not improving. Without significant policy reform, the cost-quality imbalance will reach unsustainable proportions in the foreseeable future. The rising cost of healthcare in part results from an expanding aging population with an increasing number of life-threatening diseases. This is further compounded by a growing arsenal of high-cost therapies. In no medical specialty is this more apparent than in the area of oncology. Numerous attempts to reduce costs have been attempted, often with limited benefit and brief duration. Because physicians directly or indirectly control or influence the majority of medical care costs, physician behavioral changes must occur to bend the healthcare cost curve in a sustainable fashion. Experts within academia, health policy, and business agree that a significant paradigm change in stakeholder collaboration will be necessary to accomplish behavioral change. Such a collaboration has been pioneered by Blue Cross Blue Shield of Michigan and Physician Resource Management, a highly specialized oncology healthcare consulting firm with developmental and ongoing technical, analytic, and consultative support from Cardinal Health Specialty Solutions, a division of Cardinal Health. We describe a successful statewide collaboration between payers and providers to create a cancer clinical care pathways program. We show that aligned stakeholder incentives can drive high levels of provider participation and compliance in the pathways that lead to physician behavioral changes. In addition, claims-based data can be collected, analyzed, and used to create and maintain such a program.

  13. Using Models to Provide Predicted Ranges for Building-Human Interfaces: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Long, N.; Scheib, J.; Pless, S.; Schott, M.

    2013-09-01

    Most building energy consumption dashboards provide only a snapshot of building performance; whereas some provide more detailed historic data with which to compare current usage. This paper will discuss the Building Agent(tm) platform, which has been developed and deployed in a campus setting at the National Renewable Energy Laboratory as part of an effort to maintain the aggressive energyperformance achieved in newly constructed office buildings and laboratories. The Building Agent(tm) provides aggregated and coherent access to building data, including electric energy, thermal energy, temperatures, humidity, and lighting levels, and occupant feedback, which are displayed in various manners for visitors, building occupants, facility managers, and researchers. This paper focuseson the development of visualizations for facility managers, or an energy performance assurance role, where metered data are used to generate models that provide live predicted ranges of building performance by end use. These predicted ranges provide simple, visual context for displayed performance data without requiring users to also assess historical information or trends. Several energymodelling techniques were explored including static lookup-based performance targets, reduced-order models derived from historical data using main effect variables such as solar radiance for lighting performance, and integrated energy models using a whole-building energy simulation program.

  14. Correlation between protein accumulation profiles and conventional toxicological findings using a model antiandrogenic compound, flutamide.

    Science.gov (United States)

    Friry-Santini, Claire; Rouquié, David; Kennel, Philippe; Tinwell, Helen; Benahmed, Mohamed; Bars, Rémi

    2007-05-01

    In conventional rodent toxicity studies the characterization of the adverse effects of a chemical relies primarily on gravimetric, and histopathological data. The aim of this study was to evaluate if the use of two-dimensional gel electrophoresis could generate protein accumulation profiles, which were in accordance with conventional toxicological findings by investigating a model antiandrogen, flutamide (FM), whose toxic effects, as measured using standard approaches, are well characterized. Male Sprague-Dawley rats were orally exposed to FM (0, 6, 30, and 150 mg/kg/day) for 28 days. The expected inhibition of androgen-dependent tissue stimulation, increased luteinizing hormone and testosterone plasma levels, and Leydig cell hyperplasia were observed. Changes in testicular protein accumulation profiles were evaluated in rats exposed to 150 mg/kg/day FM. Several proteins involved in steroidogenesis (e.g., StAR, ApoE, Hmgcs1, Idi1), cell cycle, and cancer (e.g., Ddx1, Hspd1) were modulated by FM, and these data provided molecular evidence for the hormonal and testicular histopathology changes recorded. Changes in proteins associated with spermatogenesis were also recorded, and these are discussed within the context of the testicular phenotype observed following FM treatment (i.e., normal spermatogenesis but Leydig cell hyperplasia). Overall, our data indicate that the combination of conventional toxicology measurements with omic observations has the potential to improve our global understanding of the toxicity of a compound.

  15. Modeling Customer Loyalty by System Dynamics Methodology (Case Study: Internet Service Provider Company

    Directory of Open Access Journals (Sweden)

    Alireza Bafandeh Zendeh

    2016-03-01

    Full Text Available Due to the complexity of the customer loyalty, we tried to provide a conceptual model to explain it in an Internet service provider company with system dynamics approach. To do so, the customer’s loyalty for statistical population was analyzed according to Sterman’s modeling methodology. First of all the reference modes (historical behavior of customer loyalty was evaluated. Then dynamic hypotheses was developed by utilizing causal - loop diagrams and stock-flow maps, based on theoretical literature. In third stage, initial conditions of variables, parameters, and mathematical functions between them were estimated. The model was tested, finally advertising, quality of services improvement and continuing the current situation scenarios were evaluated. Results showed improving the quality of service scenario is more effectiveness in compare to others

  16. Behavior of platinum(iv) complexes in models of tumor hypoxia: cytotoxicity, compound distribution and accumulation.

    Science.gov (United States)

    Schreiber-Brynzak, Ekaterina; Pichler, Verena; Heffeter, Petra; Hanson, Buck; Theiner, Sarah; Lichtscheidl-Schultz, Irene; Kornauth, Christoph; Bamonti, Luca; Dhery, Vineet; Groza, Diana; Berry, David; Berger, Walter; Galanski, Markus; Jakupec, Michael A; Keppler, Bernhard K

    2016-04-01

    Hypoxia in solid tumors remains a challenge for conventional cancer therapeutics. As a source for resistance, metastasis development and drug bioprocessing, it influences treatment results and disease outcome. Bioreductive platinum(iv) prodrugs might be advantageous over conventional metal-based therapeutics, as biotransformation in a reductive milieu, such as under hypoxia, is required for drug activation. This study deals with a two-step screening of experimental platinum(iv) prodrugs with different rates of reduction and lipophilicity with the aim of identifying the most appropriate compounds for further investigations. In the first step, the cytotoxicity of all compounds was compared in hypoxic multicellular spheroids and monolayer culture using a set of cancer cell lines with different sensitivities to platinum(ii) compounds. Secondly, two selected compounds were tested in hypoxic xenografts in SCID mouse models in comparison to satraplatin, and, additionally, (LA)-ICP-MS-based accumulation and distribution studies were performed for these compounds in hypoxic spheroids and xenografts. Our findings suggest that, while cellular uptake and cytotoxicity strongly correlate with lipophilicity, cytotoxicity under hypoxia compared to non-hypoxic conditions and antitumor activity of platinum(iv) prodrugs are dependent on their rate of reduction.

  17. Models for measuring and predicting shareholder value: A study of third party software service providers

    Indian Academy of Sciences (India)

    N Viswanadham; Poornima Luthra

    2005-04-01

    In this study, we use the strategic profit model (SPM) and the economic value-added (EVA to measure shareholder value). SPM measures the return on net worth (RONW) which is defined as the return on assets (ROA) multiplied by the financial leverage. EVA is defined as the firm’s net operating profit after taxes (NOPAT) minus the capital charge. Both, RONW and EVA provide an indication of how much shareholder value a firm creates for its shareholders, year on year. With the increasing focus on creation of shareholder value and core competencies, many companies are outsourcing their information technology (IT) related activities to third party software companies. Indian software companies have become leaders in providing these services. Companies from several other countries are also competing for the top slot. We use the SPM and EVA models to analyse the four listed players of the software industry using the publicly available published data. We compare the financial data obtained from the models, and use peer average data to provide customized recommendations for each company to improve their shareholder value. Assuming that the companies follow these rules, we also predict future RONW and EVA for the companies for the financial year 2005. Finally, we make several recommendations to software providers for effectively competing in the global arena.

  18. Conceptual Model of Providing Traffic Navigation Services to Visually Impaired Persons

    Directory of Open Access Journals (Sweden)

    Marko Periša

    2014-05-01

    Full Text Available In order to include people of reduced mobility in the traffic system it is necessary to provide accessibility and information of the users to all the facilities surrounding them. By analysing the currently available information and communication technologies a new conceptual model of providing navigation services to the visually impaired persons has been proposed. This model is based on Cloud Computing platform, and this research describes the method of navigating the users based on accurate and updated data. The users’ requirements have been analysed according to the needs of the movement of visually impaired persons along the traffic network. The information and communication solutions with the function of informing these groups of users have to provide accurate and updated data, which is made possible by the proposed model. This research was conducted on the most frequent routes in the city of Zagreb. With the review of model efficiency user’s sense of security is increased in the amount of 87%.

  19. A mass transfer model for predicting emission of the volatile organic compounds in wet building materials

    Institute of Scientific and Technical Information of China (English)

    ZHANG Tao; JIA Li

    2008-01-01

    A new mass transfer model is developped to predict the volatile organic compounds (VOCs) from fresh wet building materials. The dry section of wet materials during the process of VOC emission from wet building materials is considered in this new model, differing from the mass transfer-based models in other literatures. The mechanism of effect of saturated vapor pressure on the surface of wet building materials in the process of VOC emission is discussed. The concentration of total volatile organic compounds (TVOC) in the building materials gradually decreases as the emission of VOCs begins, and the vapor pressure of VOCs on the surface of wet building materials decreases in the case of newly wet building materials. To ensure the partial pressure of VOCs on the surface of wet building materials to be saturated vapor pressure, the interface of gas-wet layer is lowered, and a dry layer of no-volatile gases in the material is formed. Compared with the results obtained by VB model, CFD model and the ex-periment data, the results obtained by the present model agree well with the results obtained by CFD model and the experiment data. The present model is more accurate in predicting emission of VOC from wet building materials than VB model.

  20. Combining models of behaviour with operational data to provide enhanced condition monitoring of AGR cores

    Energy Technology Data Exchange (ETDEWEB)

    West, Graeme M., E-mail: graeme.west@strath.ac.uk; Wallace, Christopher J.; McArthur, Stephen D.J.

    2014-06-01

    Highlights: • Combining laboratory model outputs with operational data. • Isolation of single component from noisy data. • Better understanding of the health of graphite cores. • Extended plant operation through leveraging existing data sources. - Abstract: Installation of new monitoring equipment in Nuclear Power Plants (NPPs) is often difficult and expensive and therefore maximizing the information that can be extracted from existing monitoring equipment is highly desirable. This paper describes the process of combining models derived from laboratory experimentation with current operational plant data to infer an underlying measure of health. A demonstration of this process is provided where the fuel channel bore profile, a measure of core health, is inferred from data gathered during the refuelling process of an Advanced Gas-cooled Reactor (AGR) nuclear power plant core. Laboratory simulation was used to generate a model of an interaction between the fuel assembly and the core. This model is used to isolate a single frictional component from a noisy input signal and use this friction component as a measure of health to assess the current condition of the graphite bricks that comprise the core. In addition, the model is used to generate an expected refuelling response (the noisy input signal) for a given set of channel bore diameter measurements for either insertion of new fuel or removal of spent fuel, providing validation of the model. This benefit of this work is that it provides a greater understanding of the health of the graphite core, which is important for continued and extended operation of the AGR plants in the UK.

  1. Bcmfs1, a novel major facilitator superfamily transporter from Botrytis cinerea, provides tolerance towards the natural toxic compounds camptothecin and cercosporin and towards fungicides

    NARCIS (Netherlands)

    Hayashi, K.; Schoonbeek, H.; Waard, De M.A.

    2002-01-01

    Bcmfs1, a novel major facilitator superfamily gene from Botrytis cinerea, was cloned, and replacement and overexpression mutants were constructed to study its function. Replacement mutants showed increased sensitivity to the natural toxic compounds camptothecin and cercosporin, produced by the plant

  2. Towards a realistic interpretation of quantum physics providing a physical model of the natural world

    CERN Document Server

    Santos, Emilio

    2012-01-01

    It is stressed the advantage of a realistic interpretation of quantum mechanics providing a physical model of the quantum world. After some critical comments on the most popular interpretations, the difficulties for a model are pointed out and possible solutions proposed. In particular the existence of discrete states, the quantum jumps, the alleged lack of objective properties, measurement theory, the probabilistic character of quantum physics, the wave-particle duality and the Bell inequalities are commented. It is conjectured that an intuitive picture of the quantum world could be obtained compatible with the quantum predictions for actual experiments, although maybe incompatible with alleged predictions for ideal, unrealizable, experiments.

  3. Survival prediction based on compound covariate under Cox proportional hazard models.

    Directory of Open Access Journals (Sweden)

    Takeshi Emura

    Full Text Available Survival prediction from a large number of covariates is a current focus of statistical and medical research. In this paper, we study a methodology known as the compound covariate prediction performed under univariate Cox proportional hazard models. We demonstrate via simulations and real data analysis that the compound covariate method generally competes well with ridge regression and Lasso methods, both already well-studied methods for predicting survival outcomes with a large number of covariates. Furthermore, we develop a refinement of the compound covariate method by incorporating likelihood information from multivariate Cox models. The new proposal is an adaptive method that borrows information contained in both the univariate and multivariate Cox regression estimators. We show that the new proposal has a theoretical justification from a statistical large sample theory and is naturally interpreted as a shrinkage-type estimator, a popular class of estimators in statistical literature. Two datasets, the primary biliary cirrhosis of the liver data and the non-small-cell lung cancer data, are used for illustration. The proposed method is implemented in R package "compound.Cox" available in CRAN at http://cran.r-project.org/.

  4. A general pairwise interaction model provides an accurate description of in vivo transcription factor binding sites.

    Directory of Open Access Journals (Sweden)

    Marc Santolini

    Full Text Available The identification of transcription factor binding sites (TFBSs on genomic DNA is of crucial importance for understanding and predicting regulatory elements in gene networks. TFBS motifs are commonly described by Position Weight Matrices (PWMs, in which each DNA base pair contributes independently to the transcription factor (TF binding. However, this description ignores correlations between nucleotides at different positions, and is generally inaccurate: analysing fly and mouse in vivo ChIPseq data, we show that in most cases the PWM model fails to reproduce the observed statistics of TFBSs. To overcome this issue, we introduce the pairwise interaction model (PIM, a generalization of the PWM model. The model is based on the principle of maximum entropy and explicitly describes pairwise correlations between nucleotides at different positions, while being otherwise as unconstrained as possible. It is mathematically equivalent to considering a TF-DNA binding energy that depends additively on each nucleotide identity at all positions in the TFBS, like the PWM model, but also additively on pairs of nucleotides. We find that the PIM significantly improves over the PWM model, and even provides an optimal description of TFBS statistics within statistical noise. The PIM generalizes previous approaches to interdependent positions: it accounts for co-variation of two or more base pairs, and predicts secondary motifs, while outperforming multiple-motif models consisting of mixtures of PWMs. We analyse the structure of pairwise interactions between nucleotides, and find that they are sparse and dominantly located between consecutive base pairs in the flanking region of TFBS. Nonetheless, interactions between pairs of non-consecutive nucleotides are found to play a significant role in the obtained accurate description of TFBS statistics. The PIM is computationally tractable, and provides a general framework that should be useful for describing and predicting

  5. Partnerships to provide care and medicine for chronic diseases: a model for emerging markets.

    Science.gov (United States)

    Goroff, Michael; Reich, Michael R

    2010-12-01

    The challenge of expanding access to treatment and medicine for chronic diseases in emerging markets is both a public health imperative and a commercial opportunity. Cross-sector partnerships-involving a pharmaceutical manufacturer; a local health care provider; and other private, public, and nonprofit entities-could address this challenge. Such partnerships would provide integrated, comprehensive care and medicines for a specific chronic disease, with medicines directly supplied to the partnership at preferential prices by the manufacturer. The model discussed here requires additional specification, using real numbers and specific contexts, to assess its feasibility. Still, we believe that this model has the potential for public health and private business to cooperate in addressing the rising problem of chronic diseases in emerging markets.

  6. 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.

  7. 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.

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

    Science.gov (United States)

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

    2016-09-01

    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.

  9. 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...

  10. A New Type of NADH Model Compound: Synthesis and Enantioselective Reduction of Benzoylformates to the Corresponding Mandelates

    Directory of Open Access Journals (Sweden)

    Xin-Liang Tang

    2007-05-01

    Full Text Available A new type of NADH model compound with good reactivity and enantioselectivity has been synthesized in good yields by an efficient and convenient synthetic method. The structures of these model compounds were confirmed by 1H and 13C-NMR and MS.

  11. 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...

  12. A probabilistic model for simultaneous exposure to multiple compounds from food and its use for risk-benefit assessment

    NARCIS (Netherlands)

    Voet, van der H.; Mul, de A.; Klaveren, van J.D.

    2007-01-01

    A model is presented which allows to quantify the simultaneous distribution of the exposure to two compounds, for example a health-risk and a health promoting compound. The model considers the total dietary intake, and can be used as a first step to study the effects on the balance between risks and

  13. Shen Wu capsule affects the cognitive function and apoptosis protein in the ischemic-diabetic compound model rats

    Institute of Scientific and Technical Information of China (English)

    Chenlian-zhen; Lilin; Anwen-lin; Zhangli; Chujin

    2004-01-01

    Aim: To explore the mechanism of diabetes mellitus eneephalopathy and the effect of cognitive function of Chinese patent medicine Shen Wu capsule and intervention to apoptosis in the ischemic diabetic compound model rats. Methods:The compound model of Wistar rats was duplicated with streptozotocin (STZ) (60mg/kg) once intraperitoneally and transient

  14. 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.

  15. Designing intracellular metabolism for production of target compounds by introducing a heterologous metabolic reaction based on a Synechosystis sp. 6803 genome-scale model.

    Science.gov (United States)

    Shirai, Tomokazu; Osanai, Takashi; Kondo, Akihiko

    2016-01-18

    Designing optimal intracellular metabolism is essential for using microorganisms to produce useful compounds. Computerized calculations for flux balance analysis utilizing a genome-scale model have been performed for such designs. Many genome-scale models have been developed for different microorganisms. However, optimal designs of intracellular metabolism aimed at producing a useful compound often utilize metabolic reactions of only the host microbial cells. In the present study, we added reactions other than the metabolic reactions with Synechosystis sp. 6803 as a host to its genome-scale model, and constructed a metabolic model of hybrid cells (SyHyMeP) using computerized analysis. Using this model provided a metabolic design that improves the theoretical yield of succinic acid, which is a useful compound. Constructing the SyHyMeP model enabled new metabolic designs for producing useful compounds. In the present study, we developed a metabolic design that allowed for improved theoretical yield in the production of succinic acid during glycogen metabolism by Synechosystis sp. 6803. The theoretical yield of succinic acid production using a genome-scale model of these cells was 1.00 mol/mol-glucose, but use of the SyHyMeP model enabled a metabolic design with which a 33 % increase in theoretical yield is expected due to the introduction of isocitrate lyase, adding activations of endogenous tree reactions via D-glycerate in Synechosystis sp. 6803. The SyHyMeP model developed in this study has provided a new metabolic design that is not restricted only to the metabolic reactions of individual microbial cells. The concept of construction of this model requires only replacement of the genome-scale model of the host microbial cells and can thus be applied to various useful microorganisms for metabolic design to produce compounds.

  16. A model-based assessment of the potential use of compound-Specific stable isotope analysis in river monitoring of diffuse pesticide pollution

    NARCIS (Netherlands)

    Lutz, S.R.; Meerveld, H.J. van; Waterloo, M.J.; Broers, H.P.; Breukelen, B.M. van

    2013-01-01

    Compound-specific stable isotope analysis (CSIA) has, in combination with model-assisted interpretation, proven to be a valuable approach to quantify the extent of organic contaminant degradation in groundwater systems. CSIA data may also provide insights into the origin and transformation of diffus

  17. Reactions of aqueous chlorine and chlorine dioxide with model food compounds.

    OpenAIRE

    Fukayama, M Y; Tan, H; Wheeler, W B; Wei, C I

    1986-01-01

    Chlorine and chlorine dioxide (ClO2), common disinfecting and bleaching chemicals used in the food industry, are potent oxidizing and chlorinating agents. Unfortunately, little is known about the nature of the reactions of chlorine with organic food constituents. This presentation reviews published information concerning the reactions of chlorine gas (Cl2[g]), aqueous chlorine, and ClO2 with model food compounds, the fate of chlorine during the chlorination of specific food products, and the ...

  18. Modeling of deposition and clearance of inhaled Ni compounds in the human lung.

    Science.gov (United States)

    Hsieh, T H; Yu, C P; Oberdörster, G

    1999-08-01

    By extrapolation from the rat study, a mathematical model of deposition, clearance, and retention kinetics for inhaled Ni compounds (high-temperature (green) NiO, Ni(3)S(2), and NiSO(4). 6H(2)O) in the alveolar region of the human lung has been developed. For human deposition, an updated version of an earlier model (C. P. Yu and C. K. Diu, 1982, Am. Ind. Hyg. Assoc. J.) was used in this study. Because of the profound differences in physiological and ventilation conditions between humans and rats, humans were found to have a higher alveolar deposition fraction than rats when exposed to the same Ni compounds. However, when normalized to the lung weight, the deposition rate per gram of lung in humans is much smaller than in rats. In the development of a clearance model, a single-compartment model in the lung was used and a general assumption was made that the clearance of the insoluble and moderately soluble nickel compounds (high-temperature (green) NiO and Ni(3)S(2), respectively) depends highly on the volume of retained particles in the lungs. As for the highly soluble nickel compound (NiSO(4). 6H(2)O), the clearance rate coefficient was assumed to depend on the retained particle mass and total alveolar surface. These clearance rate coefficients were extrapolated from the rat data. The retention half-times for high temperature (green) NiO and Ni(3)S(2) particles in humans were found to be much longer than in rats, whereas the retention half-time for NiSO(4). 6H(2)O particles was about the same for both species. The lung burden results in humans for various exposure conditions are predicted and the equivalent exposure concentrations for humans which lead to the same lung burdens found in rats were calculated.

  19. Identification of Some AOX Compounds Formed in Wool Chlorination Using Model Chemicals

    Institute of Scientific and Technical Information of China (English)

    WANG Jing; HE Jin-xin; DAJ Jin-jin

    2002-01-01

    The AOX (adsorbable organic halogens) problem in wool shrinkproofing effluents has attracted more attention in recent years. The probable origins and structures of AOX compounds were proved by the reaction of DCCA with the model substances of different amino acid residues.The GC-MS results indicated that available chlorine could chlorinate the side chain of tyrosine, histidine and trypotophan and generate AOX load in the effluent.

  20. 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

  1. Bcmfs1, a novel major facilitator superfamily transporter from Botrytis cinerea, provides tolerance towards the natural toxic compounds camptothecin and cercosporin and towards fungicides.

    Science.gov (United States)

    Hayashi, Keisuke; Schoonbeek, Henk-Jan; De Waard, Maarten A

    2002-10-01

    Bcmfs1, a novel major facilitator superfamily gene from Botrytis cinerea, was cloned, and replacement and overexpression mutants were constructed to study its function. Replacement mutants showed increased sensitivity to the natural toxic compounds camptothecin and cercosporin, produced by the plant Camptotheca acuminata and the plant pathogenic fungus Cercospora kikuchii, respectively. Overexpression mutants displayed decreased sensitivity to these compounds and to structurally unrelated fungicides, such as sterol demethylation inhibitors (DMIs). A double-replacement mutant of Bcmfs1 and the ATP-binding cassette (ABC) transporter gene BcatrD was more sensitive to DMI fungicides than a single-replacement mutant of BcatrD, known to encode an important ABC transporter of DMIs. The sensitivity of the wild-type strain and mutants to DMI fungicides correlated with Bcmfs1 expression levels and with the initial accumulation of oxpoconazole by germlings of these isolates. The results indicate that Bcmfs1 is a major facilitator superfamily multidrug transporter involved in protection against natural toxins and fungicides and has a substrate specificity that overlaps with the ABC transporter BcatrD. Bcmfs1 may be involved in protection of B. cinerea against plant defense compounds during the pathogenic phase of growth on host plants and against fungitoxic antimicrobial metabolites during its saprophytic phase of growth.

  2. 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

  3. 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

  4. 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

    for Economic Cooperation and Development (OECD) guidelines. The model compounds were chosen to cover a wide spectrum of solubilities and molecular weights. The pesticides included were glyphosate, dimethoate, pirimicarb, malathion, paclobutrazol, methiocarb, prochloraz, and benzoic acid, with the ninth model...

  5. 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.

  6. Animal models that best reproduce the clinical manifestations of human intoxication with organophosphorus compounds.

    Science.gov (United States)

    Pereira, Edna F R; Aracava, Yasco; DeTolla, Louis J; Beecham, E Jeffrey; Basinger, G William; Wakayama, Edgar J; Albuquerque, Edson X

    2014-08-01

    The translational capacity of data generated in preclinical toxicological studies is contingent upon several factors, including the appropriateness of the animal model. The primary objectives of this article are: 1) to analyze the natural history of acute and delayed signs and symptoms that develop following an acute exposure of humans to organophosphorus (OP) compounds, with an emphasis on nerve agents; 2) to identify animal models of the clinical manifestations of human exposure to OPs; and 3) to review the mechanisms that contribute to the immediate and delayed OP neurotoxicity. As discussed in this study, clinical manifestations of an acute exposure of humans to OP compounds can be faithfully reproduced in rodents and nonhuman primates. These manifestations include an acute cholinergic crisis in addition to signs of neurotoxicity that develop long after the OP exposure, particularly chronic neurologic deficits consisting of anxiety-related behavior and cognitive deficits, structural brain damage, and increased slow electroencephalographic frequencies. Because guinea pigs and nonhuman primates, like humans, have low levels of circulating carboxylesterases-the enzymes that metabolize and inactivate OP compounds-they stand out as appropriate animal models for studies of OP intoxication. These are critical points for the development of safe and effective therapeutic interventions against OP poisoning because approval of such therapies by the Food and Drug Administration is likely to rely on the Animal Efficacy Rule, which allows exclusive use of animal data as evidence of the effectiveness of a drug against pathologic conditions that cannot be ethically or feasibly tested in humans.

  7. 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.

  8. Capabilities of stochastic rainfall models as data providers for urban hydrology

    Science.gov (United States)

    Haberlandt, Uwe

    2017-04-01

    For planning of urban drainage systems using hydrological models, long, continuous precipitation series with high temporal resolution are needed. Since observed time series are often too short or not available everywhere, the use of synthetic precipitation is a common alternative. This contribution compares three precipitation models regarding their suitability to provide 5 minute continuous rainfall time series for a) sizing of drainage networks for urban flood protection and b) dimensioning of combined sewage systems for pollution reduction. The rainfall models are a parametric stochastic model (Haberlandt et al., 2008), a non-parametric probabilistic approach (Bárdossy, 1998) and a stochastic downscaling of dynamically simulated rainfall (Berg et al., 2013); all models are operated both as single site and multi-site generators. The models are applied with regionalised parameters assuming that there is no station at the target location. Rainfall and discharge characteristics are utilised for evaluation of the model performance. The simulation results are compared against results obtained from reference rainfall stations not used for parameter estimation. The rainfall simulations are carried out for the federal states of Baden-Württemberg and Lower Saxony in Germany and the discharge simulations for the drainage networks of the cities of Hamburg, Brunswick and Freiburg. Altogether, the results show comparable simulation performance for the three models, good capabilities for single site simulations but low skills for multi-site simulations. Remarkably, there is no significant difference in simulation performance comparing the tasks flood protection with pollution reduction, so the models are finally able to simulate both the extremes and the long term characteristics of rainfall equally well. Bárdossy, A., 1998. Generating precipitation time series using simulated annealing. Wat. Resour. Res., 34(7): 1737-1744. Berg, P., Wagner, S., Kunstmann, H., Schädler, G

  9. Family child care home providers as role models for children: Cause for concern?

    Directory of Open Access Journals (Sweden)

    Alison Tovar

    2017-03-01

    Full Text Available Health behaviors associated with chronic disease, particularly healthy eating and regular physical activity, are important role modeling opportunities for individuals working in child care programs. Prior studies have not explored these risk factors in family child care home (FCCH providers which care for vulnerable and at-risk populations. To address this gap, we describe the socio-demographic and health risk behavior profiles in a sample of providers (n = 166 FCCH taken from baseline data of an ongoing cluster-randomized controlled intervention (2011–2016 in North Carolina. Data were collected during on-site visits where providers completed self-administered questionnaires (socio-demographics, physical activity, fruit and vegetable consumption, number of hours of sleep per night and perceived stress and had their height and weight measured. A risk score (range: 0–6; 0 no risk to 6 high risk was calculated based on how many of the following were present: not having health insurance, being overweight/obese, not meeting physical activity, fruit and vegetable, and sleep recommendations, and having high stress. Mean and frequency distributions of participant and FCCH characteristics were calculated. Close to one third (29.3% of providers reported not having health insurance. Almost all providers (89.8% were overweight or obese with approximately half not meeting guidelines for physical activity, fruit and vegetable consumption, and sleep. Over half reported a “high” stress score. The mean risk score was 3.39 (±1.2, with close to half of the providers having a risk score of 4, 5 or 6 (45.7%. These results stress the need to promote the health of these important care providers.

  10. Causal Network Models for Predicting Compound Targets and Driving Pathways in Cancer.

    Science.gov (United States)

    Jaeger, Savina; Min, Junxia; Nigsch, Florian; Camargo, Miguel; Hutz, Janna; Cornett, Allen; Cleaver, Stephen; Buckler, Alan; Jenkins, Jeremy L

    2014-06-01

    Gene-expression data are often used to infer pathways regulating transcriptional responses. For example, differentially expressed genes (DEGs) induced by compound treatment can help characterize hits from phenotypic screens, either by correlation with known drug signatures or by pathway enrichment. Pathway enrichment is, however, typically computed with DEGs rather than "upstream" nodes that are potentially causal of "downstream" changes. Here, we present graph-based models to predict causal targets from compound-microarray data. We test several approaches to traversing network topology, and show that a consensus minimum-rank score (SigNet) beat individual methods and could highly rank compound targets among all network nodes. In addition, larger, less canonical networks outperformed linear canonical interactions. Importantly, pathway enrichment using causal nodes rather than DEGs recovers relevant pathways more often. To further validate our approach, we used integrated data sets from the Cancer Genome Atlas to identify driving pathways in triple-negative breast cancer. Critical pathways were uncovered, including the epidermal growth factor receptor 2-phosphatidylinositide 3-kinase-AKT-MAPK growth pathway andATR-p53-BRCA DNA damage pathway, in addition to unexpected pathways, such as TGF-WNT cytoskeleton remodeling, IL12-induced interferon gamma production, and TNFR-IAP (inhibitor of apoptosis) apoptosis; the latter was validated by pooled small hairpin RNA profiling in cancer cells. Overall, our approach can bridge transcriptional profiles to compound targets and driving pathways in cancer.

  11. Daily Suction Provided by External Volume Expansion Inducing Regeneration of Grafted Fat in a Murine Model.

    Science.gov (United States)

    Ye, Yuan; Liao, Yunjun; Lu, Feng; Gao, Jianhua

    2017-02-01

    Fat grafting has variable and sometimes poor outcomes, and therefore new methods are needed. Multiple studies have demonstrated the excellent performance of external volume expansion and focused only on preexpansion with emphasis on the recipient. Two mouse models (a suction model and a fat-exchange transplantation model) were established to investigate changes in the origins and biological behaviors of regeneration-related cells in grafted fat under daily suction provided by external volume expansion. Blood supply increased from new host-derived capillaries or macrophage infiltration under suction. CD34-positive cells showed increased migration from the host into the grafts under suction. At week 12, nearly half of the mature adipocytes regenerated in the grafts in the suction group were derived from the host. Peroxisome proliferator-activated receptor γ expression of the suction group was significantly higher than that of controls at weeks 2 and 4 during adipogenesis. The normalized sample weight of the grafted fat was significantly greater than that of controls at 1 (0.081 ± 0.001 versus 0.072 ± 0.005; p suction provided by external volume expansion favors the regeneration of grafted fat and improves retention by promoting the migration of regeneration-related cells and the differentiation of adipocytes. Thus, more mature fat tissue with a well-organized structure was formed under suction.

  12. Aquatic Pathways Model to predict the fate of phenolic compounds. Appendixes A through D

    Energy Technology Data Exchange (ETDEWEB)

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

    1983-04-01

    Organic materials released from energy-related activities could affect human health and the environment. We have 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 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 major pathways considered are biodegradation, fish and sediment uptake, photolysis, and evaporation. The model has been implemented with parameters for the distribution of phenols, an important class of compounds found in the water-soluble fractions of coal liquids. The model was developed to estimate the fate of liquids derived from coal. 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. For the twelve phenolics studied, biodegradation appears to be the major pathway for elimination from aquatic environments. A pond system simulation 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. Results of a simulated spill of a coal liquid (SRC-II) into a pond show that APM predicted the allocation of 12 phenolic components among six compartments at 30 hours after a small spill. The simulation indicated that most of the introduced phenolic compounds were biodegraded. The phenolics remaining in the aquatic system partitioned according to their molecular weight and structure. A substantial amount was predicted to remain in the water, with less than 0.01% distributed in sediment or fish.

  13. Steam reforming of tar model compound using Pd catalyst on alumina tube.

    Science.gov (United States)

    Nisamaneenate, Jurarat; Atong, Duangduen; Sricharoenchaikul, Viboon

    2012-12-01

    Gasification processing of biomass as a renewable energy source generates tar in the product gas. Tar leads to foul-up of the process equipment by corrosion and deposit formation. Catalytic elimination of tars is a crucial step to improve fuel gas quality from the process. In this study, a palladium catalyst on alumina (Pd/Al2O3) was used in steam reforming of benzene as a biomass gasification tar model compound. The reaction was carried out in a laboratory-scale tube reactor made of stainless steel to study the effect of reaction temperature, catalyst loading, quantity of palladium catalyst tubes, steam to carbon ratio (S/C), and residence time on catalytic performance and stability. Pd/Al2O3 showed high efficiency ofbenzene decomposition and enhanced the formation of fuel gas. Hydrogen and carbon conversions increased with reaction temperature. Although the benzene concentration increased from 2000 to 5000 mg/l, the catalytic performance at 600 degrees C and 800 degrees C was similar. 1.0 wt% Pd/Al2O3 showed excellent catalytic activity with the highest hydrogen and carbon conversions of 83% and 81%, respectively at 800 degrees C. This result is attributed to the smooth surface of the palladium, as noted from scanning electron microscopy imaging. An S/C of 2 provided the highest conversion. The addition of catalyst from four and seven tubes did not result in any great difference in terms of benzene cracking efficiency. The fourth cyclic usage of 1.0 wt% Pd/Al2O3 exhibited a higher conversion than that of 0.5 wt%.

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

    Science.gov (United States)

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

    2017-05-01

    The complex optical refractive index contains the optical constants, n(ῦ)and k(ῦ), 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.

  16. 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.

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

    Directory of Open Access Journals (Sweden)

    Foroogh Sedighi

    2016-12-01

    Full Text Available 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 cloud computing. There are two important factors that differentarticlesand researches are presented based on them. These factors are location of establishing intrusion detection systems in cloud computing systems and also algorithms that are used in intrusion detection. Their final goal is maximum coverage of intrusions, increasing the speed and accuracy of intrusion detection, and decreasing of wrong alarms. Our goal in this article is to increase intrusion detection in cloud computing and decrease the rate of generatingfalsealarmsby presenting a combined method.

  18. Reserved or On-Demand Instances? A Revenue Maximization Model for Cloud Providers

    CERN Document Server

    Mazzucco, Michele

    2011-01-01

    We examine the problem of managing a server farm in a way that attempts to maximize the net revenue earned by a cloud provider by renting servers to customers according to a typical Platform-as-a-Service model. The Cloud provider offers its resources to two classes of customers: `premium' and `basic'. Premium customers pay upfront fees to reserve servers for a specified period of time (e.g. a year). Premium customers can submit jobs for their reserved servers at any time and pay a fee for the server-hours they use. The provider is liable to pay a penalty every time a `premium' job can not be executed due to lack of resources. On the other hand, `basic' customers are served on a best-effort basis, and pay a server-hour fee that may be higher than the one paid by premium customers. The provider incurs energy costs when running servers. Hence, it has an incentive to turn off idle servers. The question of how to choose the number of servers to allocate to each pool (basic and premium) is answered by analyzing a s...

  19. How Modelling of Crystal Defects at the Atomic Scale can Provide Information on Seismic Anisotropy

    Science.gov (United States)

    Cordier, P.; Carrez, P.; Goryaeva, A.; Gouriet, K.; Hirel, P.; Kraych, A.; Ritterbex, S.

    2014-12-01

    Seismic anisotropy represents one of the few sources of information about flow in the mantle that takes place at timescales that are barely accessible at human timescales. Seismic waves travelling through rocks at the speed of sound can reveal flow lines frozen in rocks over hundreds of million years. The interpretation of seismic anisotropy also needs to bridge length-scales since crystal defects are responsible for the plastic anisotropy that align crystals in a deforming rock thus revealing elastic anisotropy at the macroscopic scale. Knowing the easiest slip systems for a given crystal structure is thus the fundamental information needed. To obtain it we propose the following approach based on multiscale numerical modeling. As a first approach, we calculate generalized stacking faults which inform us about the easiest shear paths imposed by the crystal chemistry. This leads to a short list of potential slip systems for which lattice friction will be calculated. A further selection will be done by modeling the core structures of screw dislocations. The tendency for core spreading of screw dislocations impose a selection on potential glide planes which is further validated by modeling corresponding edge dislocations and their respective mobilities. Finally, we model the mobility of these dislocations under the conjugate influence of stress and temperature using the kink-pair model which is based on the activation enthalpy of the critical configuration which allows a dislocation to glide from one stable position to the next. The output of this model is the so-called critical resolved shear stress which is the onset of plastic glide at a given temperature and strain rate. Comparison between slip systems provides constraints on the plastic anisotropy. Examples are presented among the major phases of the Earth's mantle.

  20. 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%.

  1. Toxic volatile organic compounds in environmental tobacco smoke: Emission factors for modeling exposures of California populations

    Energy Technology Data Exchange (ETDEWEB)

    Daisey, J.M.; Mahanama, K.R.R.; Hodgson, A.T. [Lawrence Berkeley Lab., CA (United States)

    1994-10-01

    The primary objective of this study was to measure emission factors for selected toxic air contaminants in environmental tobacco smoke (ETS) using a room-sized environmental chamber. The emissions of 23 volatile organic compounds (VOCs), including, 1,3-butadiene, three aldehydes and two vapor-phase N-nitrosamines were determined for six commercial brands of cigarettes and reference cigarette 1R4F. The commercial brands were selected to represent 62.5% of the cigarettes smoked in California. For each brand, three cigarettes were machine smoked in the chamber. The experiments were conducted over four hours to investigate the effects of aging. Emission factors of the target compounds were also determined for sidestream smoke (SS). For almost all target compounds, the ETS emission factors were significantly higher than the corresponding SS values probably due to less favorable combustion conditions and wall losses in the SS apparatus. Where valid comparisons could be made, the ETS emission factors were generally in good agreement with the literature. Therefore, the ETS emission factors, rather than the SS values, are recommended for use in models to estimate population exposures from this source. The variabilities in the emission factors ({mu}g/cigarette) of the selected toxic air contaminants among brands, expressed as coefficients of variation, were 16 to 29%. Therefore, emissions among brands were Generally similar. Differences among brands were related to the smoked lengths of the cigarettes and the masses of consumed tobacco. Mentholation and whether a cigarette was classified as light or regular did not significantly affect emissions. Aging was determined not to be a significant factor for the target compounds. There were, however, deposition losses of the less volatile compounds to chamber surfaces.

  2. Reactions of aqueous chlorine and chlorine dioxide with model food compounds

    Energy Technology Data Exchange (ETDEWEB)

    Fukayama, M.Y.; Tan, H.; Wheeler, W.B.; Wei, C.

    1986-11-01

    This presentation reviews published information concerning the reactions of chlorine gas (CL/sub 2/(g)), aqueous chlorine, and ClO/sub 2/ with model food compounds, the fate of chlorine during the chlorination of specific food products, and the potential toxicity of the reaction products. Fatty acids and their methyl esters react with chlorine with the degree of incorporation corresponding to their degree of unsaturation. Aqueous chlorine oxidizes and chlorinates lipids and amino acids much more readily than ClO/sub 2/. Several amino acids are highly susceptible to oxidation and chlorination by chlorine compounds. Reactions of chlorine and ClO/sub 2/ with several food products, including flour and shrimp, have also been characterized. Although significant quantities of chlorine can be incorporated into specific model compounds and food products, the health risks associated with exposure to chlorinated organic products are unknown. Preliminary studies using the Ames Salmonella/microsome mutagenicity assay indicate that the reaction products from mixtures of aqueous chlorine and various lipids or tryptophan are nonmutagenic. Nevertheless, additional studies are warranted, so that the toxicological significance of these reaction products can be understood more fully.

  3. A multimedia activity model for ionizable compounds: validation study with 2,4-dichlorophenoxyacetic acid, aniline, and trimethoprim.

    Science.gov (United States)

    Franco, Antonio; Trapp, Stefan

    2010-04-01

    Fugacity models are widely adopted for the environmental exposure assessment of organic chemicals but are inconvenient for nonvolatile substances, such as ionizable chemicals. The activity approach is a robust alternative to the fugacity concept and provides the thermodynamically exact equations to describe the behavior of neutral and ionizable molecules in nonideal systems. A multimedia activity model applicable to neutral and ionizable molecules (MAMI) was developed and tested for 2,4-dichlorophenoxyacetic acid and the bases aniline and trimethoprim. The model features pH and ionic strength dependence and species-specific estimations of partition coefficients from physicochemical properties. Sorption estimates consider both lipophilic and electrical interactions. A realistic regional exposure scenario was simulated for the three test compounds, and model results were compared with results obtained with a conventional fugacity model and with monitoring data. The better performance of MAMI indicates that the activity approach can enlarge the applicability domain and improve model predictions of existing regional models. Model results, supported by experimental evidence, showed the importance of dissociation, electrical interactions in solids, humidity in air, and to a lesser extent salinity in seawater to describe the environmental fate of ionizable organic chemicals.

  4. 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

  5. Debaryomyces hansenii strains differ in their production of flavor compounds in a cheese-surface model

    DEFF Research Database (Denmark)

    Gori, Klaus; Sørensen, Louise Marie; Petersen, Mikael Agerlin

    2012-01-01

    Flavor production among12 strains of Debaryomyces hansenii when grown on a simple cheese model mimicking a cheese surface was investigated by dynamic headspace sampling followed by gas chromatography-mass spectrometry. The present study confirmed that D. hansenii possess the ability to produce...... important cheese flavor compounds, primarily branched-chain aldehydes and alcohols, and thus important for the final cheese flavor. Quantification of representative aldehydes (2-Methylpropanal, 3-Methylbutanal) and alcohols (2-Methyl-1-propanol, 3-Methyl-1-butanol, and 3-Methyl-3-buten-1-ol) showed...... that the investigated D. hansenii strains varied significantly with respect to production of these flavor compounds. Contrary to the alcohols (2-Methyl-1-propanol,3-Methyl-1-butanol, and3-Methyl-3-buten-1-ol), the aldehydes (2-Methylpropanal, 3-Methylbutanal) were produced by the D. hansenii strains in concentrations...

  6. On Compound Poisson Processes Arising in Change-Point Type Statistical Models as Limiting Likelihood Ratios

    CERN Document Server

    Dachian, Serguei

    2010-01-01

    Different change-point type models encountered in statistical inference for stochastic processes give rise to different limiting likelihood ratio processes. In a previous paper of one of the authors it was established that one of these likelihood ratios, which is an exponential functional of a two-sided Poisson process driven by some parameter, can be approximated (for sufficiently small values of the parameter) by another one, which is an exponential functional of a two-sided Brownian motion. In this paper we consider yet another likelihood ratio, which is the exponent of a two-sided compound Poisson process driven by some parameter. We establish, that similarly to the Poisson type one, the compound Poisson type likelihood ratio can be approximated by the Brownian type one for sufficiently small values of the parameter. We equally discuss the asymptotics for large values of the parameter and illustrate the results by numerical simulations.

  7. 1,4-Dihydropyridine Derivatives: Dihydronicotinamide Analogues-Model Compounds Targeting Oxidative Stress.

    Science.gov (United States)

    Velena, Astrida; Zarkovic, Neven; Gall Troselj, Koraljka; Bisenieks, Egils; Krauze, Aivars; Poikans, Janis; Duburs, Gunars

    2016-01-01

    Many 1,4-dihydropyridines (DHPs) possess redox properties. In this review DHPs are surveyed as protectors against oxidative stress (OS) and related disorders, considering the DHPs as specific group of potential antioxidants with bioprotective capacities. They have several peculiarities related to antioxidant activity (AOA). Several commercially available calcium antagonist, 1,4-DHP drugs, their metabolites, and calcium agonists were shown to express AOA. Synthesis, hydrogen donor properties, AOA, and methods and approaches used to reveal biological activities of various groups of 1,4-DHPs are presented. Examples of DHPs antioxidant activities and protective effects of DHPs against OS induced damage in low density lipoproteins (LDL), mitochondria, microsomes, isolated cells, and cell cultures are highlighted. Comparison of the AOA of different DHPs and other antioxidants is also given. According to the data presented, the DHPs might be considered as bellwether among synthetic compounds targeting OS and potential pharmacological model compounds targeting oxidative stress important for medicinal chemistry.

  8. 1,4-Dihydropyridine Derivatives: Dihydronicotinamide Analogues—Model Compounds Targeting Oxidative Stress

    Directory of Open Access Journals (Sweden)

    Astrida Velena

    2016-01-01

    Full Text Available Many 1,4-dihydropyridines (DHPs possess redox properties. In this review DHPs are surveyed as protectors against oxidative stress (OS and related disorders, considering the DHPs as specific group of potential antioxidants with bioprotective capacities. They have several peculiarities related to antioxidant activity (AOA. Several commercially available calcium antagonist, 1,4-DHP drugs, their metabolites, and calcium agonists were shown to express AOA. Synthesis, hydrogen donor properties, AOA, and methods and approaches used to reveal biological activities of various groups of 1,4-DHPs are presented. Examples of DHPs antioxidant activities and protective effects of DHPs against OS induced damage in low density lipoproteins (LDL, mitochondria, microsomes, isolated cells, and cell cultures are highlighted. Comparison of the AOA of different DHPs and other antioxidants is also given. According to the data presented, the DHPs might be considered as bellwether among synthetic compounds targeting OS and potential pharmacological model compounds targeting oxidative stress important for medicinal chemistry.

  9. 1,4-Dihydropyridine Derivatives: Dihydronicotinamide Analogues—Model Compounds Targeting Oxidative Stress

    Science.gov (United States)

    Velena, Astrida; Zarkovic, Neven; Gall Troselj, Koraljka; Bisenieks, Egils; Krauze, Aivars; Poikans, Janis; Duburs, Gunars

    2016-01-01

    Many 1,4-dihydropyridines (DHPs) possess redox properties. In this review DHPs are surveyed as protectors against oxidative stress (OS) and related disorders, considering the DHPs as specific group of potential antioxidants with bioprotective capacities. They have several peculiarities related to antioxidant activity (AOA). Several commercially available calcium antagonist, 1,4-DHP drugs, their metabolites, and calcium agonists were shown to express AOA. Synthesis, hydrogen donor properties, AOA, and methods and approaches used to reveal biological activities of various groups of 1,4-DHPs are presented. Examples of DHPs antioxidant activities and protective effects of DHPs against OS induced damage in low density lipoproteins (LDL), mitochondria, microsomes, isolated cells, and cell cultures are highlighted. Comparison of the AOA of different DHPs and other antioxidants is also given. According to the data presented, the DHPs might be considered as bellwether among synthetic compounds targeting OS and potential pharmacological model compounds targeting oxidative stress important for medicinal chemistry. PMID:26881016

  10. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure.

    Science.gov (United States)

    Gharagheizi, Farhad

    2009-09-30

    In this study, a quantitative structure-property relationship was presented to estimate lower flammability limit temperature (LFLT) of pure compounds. This relationship is a multi-linear equation and has six parameters. These chemical structure-based parameters were selected from 1664 molecular-based parameters by genetic algorithm multivariate linear regression (GA-MLR). Since 1171 compounds were used to develop this equation, the model can be used to estimate the LFLT of a wide range of pure compounds.

  11. Understanding Karma Police: The Perceived Plausibility of Noun Compounds as Predicted by Distributional Models of Semantic Representation

    Science.gov (United States)

    Günther, Fritz; Marelli, Marco

    2016-01-01

    Noun compounds, consisting of two nouns (the head and the modifier) that are combined into a single concept, differ in terms of their plausibility: school bus is a more plausible compound than saddle olive. The present study investigates which factors influence the plausibility of attested and novel noun compounds. Distributional Semantic Models (DSMs) are used to obtain formal (vector) representations of word meanings, and compositional methods in DSMs are employed to obtain such representations for noun compounds. From these representations, different plausibility measures are computed. Three of those measures contribute in predicting the plausibility of noun compounds: The relatedness between the meaning of the head noun and the compound (Head Proximity), the relatedness between the meaning of modifier noun and the compound (Modifier Proximity), and the similarity between the head noun and the modifier noun (Constituent Similarity). We find non-linear interactions between Head Proximity and Modifier Proximity, as well as between Modifier Proximity and Constituent Similarity. Furthermore, Constituent Similarity interacts non-linearly with the familiarity with the compound. These results suggest that a compound is perceived as more plausible if it can be categorized as an instance of the category denoted by the head noun, if the contribution of the modifier to the compound meaning is clear but not redundant, and if the constituents are sufficiently similar in cases where this contribution is not clear. Furthermore, compounds are perceived to be more plausible if they are more familiar, but mostly for cases where the relation between the constituents is less clear. PMID:27732599

  12. The fornix provides multiple biomarkers to characterize circuit disruption in a mouse model of Alzheimer's disease.

    Science.gov (United States)

    Badea, Alexandra; Kane, Lauren; Anderson, Robert J; Qi, Yi; Foster, Mark; Cofer, Gary P; Medvitz, Neil; Buckley, Anne F; Badea, Andreas K; Wetsel, William C; Colton, Carol A

    2016-11-15

    Multivariate biomarkers are needed for detecting Alzheimer's disease (AD), understanding its etiology, and quantifying the effect of therapies. Mouse models provide opportunities to study characteristics of AD in well-controlled environments that can help facilitate development of early interventions. The CVN-AD mouse model replicates multiple AD hallmark pathologies, and we identified multivariate biomarkers characterizing a brain circuit disruption predictive of cognitive decline. In vivo and ex vivo magnetic resonance imaging (MRI) revealed that CVN-AD mice replicate the hippocampal atrophy (6%), characteristic of humans with AD, and also present changes in subcortical areas. The largest effect was in the fornix (23% smaller), which connects the septum, hippocampus, and hypothalamus. In characterizing the fornix with diffusion tensor imaging, fractional anisotropy was most sensitive (20% reduction), followed by radial (15%) and axial diffusivity (2%), in detecting pathological changes. These findings were strengthened by optical microscopy and ultrastructural analyses. Ultrastructual analysis provided estimates of axonal density, diameters, and myelination-through the g-ratio, defined as the ratio between the axonal diameter, and the diameter of the axon plus the myelin sheath. The fornix had reduced axonal density (47% fewer), axonal degeneration (13% larger axons), and abnormal myelination (1.5% smaller g-ratios). CD68 staining showed that white matter pathology could be secondary to neuronal degeneration, or due to direct microglial attack. In conclusion, these findings strengthen the hypothesis that the fornix plays a role in AD, and can be used as a disease biomarker and as a target for therapy.

  13. 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.

  14. Analytical modelling of stable isotope fractionation of volatile organic compounds in the unsaturated zone

    CERN Document Server

    Bouchard, D; Höhener, P; Hunkeler, D; 10.1016/j.jconhyd.2010.09.006

    2011-01-01

    Analytical models were developed that simulate stable isotope ratios of volatile organic compounds (VOCs) near a point source contamination in the unsaturated zone. The models describe diffusive transport of VOCs, biodegradation and source ageing. The mass transport is governed by Fick's law for diffusion, and the equation for reactive transport of VOCs in the soil gas phase was solved for different source geometries and for different boundary conditions. Model results were compared to experimental data from a one-dimensional laboratory column and a radial-symmetric field experiment, and the comparison yielded a satisfying agreement. The model results clearly illustrate the significant isotope fractionation by gas-phase diffusion under transient state conditions. This leads to an initial depletion of heavy isotopes with increasing distance from the source. The isotope evolution of the source is governed by the combined effects of isotope fractionation due to vaporization, diffusion and biodegradation. The net...

  15. Guarana Provides Additional Stimulation over Caffeine Alone in the Planarian Model

    Science.gov (United States)

    Moustakas, Dimitrios; Mezzio, Michael; Rodriguez, Branden R.; Constable, Mic Andre; Mulligan, Margaret E.; Voura, Evelyn B.

    2015-01-01

    The stimulant effect of energy drinks is primarily attributed to the caffeine they contain. Many energy drinks also contain other ingredients that might enhance the tonic effects of these caffeinated beverages. One of these additives is guarana. Guarana is a climbing plant native to the Amazon whose seeds contain approximately four times the amount of caffeine found in coffee beans. The mix of other natural chemicals contained in guarana seeds is thought to heighten the stimulant effects of guarana over caffeine alone. Yet, despite the growing use of guarana as an additive in energy drinks, and a burgeoning market for it as a nutritional supplement, the science examining guarana and how it affects other dietary ingredients is lacking. To appreciate the stimulant effects of guarana and other natural products, a straightforward model to investigate their physiological properties is needed. The planarian provides such a system. The locomotor activity and convulsive response of planarians with substance exposure has been shown to provide an excellent system to measure the effects of drug stimulation, addiction and withdrawal. To gauge the stimulant effects of guarana we studied how it altered the locomotor activity of the planarian species Dugesia tigrina. We report evidence that guarana seeds provide additional stimulation over caffeine alone, and document the changes to this stimulation in the context of both caffeine and glucose. PMID:25880065

  16. Guarana provides additional stimulation over caffeine alone in the planarian model.

    Directory of Open Access Journals (Sweden)

    Dimitrios Moustakas

    Full Text Available The stimulant effect of energy drinks is primarily attributed to the caffeine they contain. Many energy drinks also contain other ingredients that might enhance the tonic effects of these caffeinated beverages. One of these additives is guarana. Guarana is a climbing plant native to the Amazon whose seeds contain approximately four times the amount of caffeine found in coffee beans. The mix of other natural chemicals contained in guarana seeds is thought to heighten the stimulant effects of guarana over caffeine alone. Yet, despite the growing use of guarana as an additive in energy drinks, and a burgeoning market for it as a nutritional supplement, the science examining guarana and how it affects other dietary ingredients is lacking. To appreciate the stimulant effects of guarana and other natural products, a straightforward model to investigate their physiological properties is needed. The planarian provides such a system. The locomotor activity and convulsive response of planarians with substance exposure has been shown to provide an excellent system to measure the effects of drug stimulation, addiction and withdrawal. To gauge the stimulant effects of guarana we studied how it altered the locomotor activity of the planarian species Dugesia tigrina. We report evidence that guarana seeds provide additional stimulation over caffeine alone, and document the changes to this stimulation in the context of both caffeine and glucose.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Modeling secondary organic aerosol formation through cloud processing of organic compounds

    Directory of Open Access Journals (Sweden)

    J. Chen

    2007-06-01

    Full Text Available Interest in the potential formation of secondary organic aerosol (SOA through reactions of organic compounds in condensed aqueous phases is growing. In this study, the potential formation of SOA from irreversible aqueous-phase reactions of organic species in clouds was investigated. A new proposed aqueous-phase chemistry mechanism (AqChem is coupled with the existing gas-phase Caltech Atmospheric Chemistry Mechanism (CACM and the Model to Predict the Multiphase Partitioning of Organics (MPMPO that simulate SOA formation. AqChem treats irreversible organic reactions that lead mainly to the formation of carboxylic acids, which are usually less volatile than the corresponding aldehydic compounds. Zero-dimensional model simulations were performed for tropospheric conditions with clouds present for three consecutive hours per day. Zero-dimensional model simulations show that 48-h averaged SOA formation are increased by 27% for a rural scenario with strong monoterpene emissions and 7% for an urban scenario with strong emissions of aromatic compounds, respectively, when irreversible organic reactions in clouds are considered. AqChem was also incorporated into the Community Multiscale Air Quality Model (CMAQ version 4.4 with CACM/MPMPO and applied to a previously studied photochemical episode (3–4 August 2004 focusing on the eastern United States. The CMAQ study indicates that the maximum contribution of SOA formation from irreversible reactions of organics in clouds is 0.28 μg m−3 for 24-h average concentrations and 0.60 μg m−3 for one-hour average concentrations at certain locations. On average, domain-wide surface SOA predictions for the episode are increased by 8.6% when irreversible, in-cloud processing of organics is considered.

  2. Study of Thermodynamic Properties of Nonstoichiometric Phase with Compound Energy Model

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Using compound energy model (CEM), the thermodynamic properties of and were evaluated.The evaluation was based on the optimization of ZrO2-CeO2 and ZrO2-CeO1.5 systems, as well as the miscibility gap inCeO1.5-CeO2 system. Except the cubic fluorite structure phase assessed with compound energy model, all the other solutionphases were assessed with subsitutional solution model. The model parameters were evaluated through fitting the selectedexperimental data by means of thermodynamic optimization. A set of parameters with thermodynamics self-consistency wasobtained and satisfactorily described the complex relation between y in and the partial pressure of oxygen atdifferent temperatures, also the interdependence among miscellaneous factors such as temperature, oxygen partial pressure,seem to be reasonable when put into the explanation of pressureless sintering of CeO2-stabilized ZrO2 powder compacts at acontrolled oxygen partial pressure.

  3. Formation and decay of the compound nucleus *220Th within the dynamical cluster-decay model

    Science.gov (United States)

    Hemdeep, Chopra, Sahila; Kaur, Arshdeep; Gupta, Raj K.

    2017-01-01

    Background: The radioactive *220Th compound nucleus (CN) is of interest since the evaporation residue (ER) cross sections are available for various entrance channels 16O+204Pb , 40Ar+180Hf , 48Ca+172Yb , and 82Se+138Ba at near barrier energies. Within the dynamical cluster-decay model (DCM), the radioactive CNs *215Fr, *242Pu, *246Bk, and *254Fm are studied where the main decay mode is fission, with very small predicted ER cross section. *220Th provides a first case with experimentally observed ER cross section instead of fission. Purpose: To look for the optimum "hot-compact" target-projectile (t-p) combinations for the synthesis of "cold"*. For best fitting of the measured ER cross sections, with quasifission (qf) content, if any, the fusion-fission (ff) component is predicted. The magic-shell structure and entrance channel mass-asymmetry effects are analyzed, and the behavior of CN formation and survival probabilities PCN and Psurv is studied. Methods: The quantum-mechanical fragmentation theory (QMFT) is used to predict the possible cold t-p combinations for synthesizing *220Th, and the QMFT-based DCM is used to analyze its decay channels for the experimentally studied entrance channels. The only parameter of the model, the neck length Δ R , varies smoothly with the excitation energy E* of CN and is used to best fit the ER data and predict qf and ff cross sections. Results: The hot-compact and "cold-elongated" fragmentation paths show dissimilar results, whose comparisons with measured fission yields result in t-p combinations, the cold reaction valleys. For the decay process, the fixed Δ R fit the measured ER cross section nicely, but not the individual decay-channel cross sections, which require the presence of qf effects, less so for asymmetric t-p combinations, and large (predicted) ff cross section. Conclusions: The calculated yields for hot-compact fragmentation path compared favorably with the observed asymmetric fission-mass distribution, resulting in

  4. Model estimates of the contributions of environmental tobacco smoke to volatile organic compound exposures in office buildings

    Energy Technology Data Exchange (ETDEWEB)

    Daisey, J.M.; Gadgil, A.; Hodgson, A.T.

    1990-01-01

    Volatile organic compounds (VOC) in office buildings originate from multiple sources, such as outdoor air, building materials, occupants, office supplies, and office equipment. Many of the VOC found in office buildings are also present in environmental tobacco smoke (ETS), e.g., benzene, toluene, formaldehyde. Measurements made to date in Office buildings have been interpreted by some to imply that the contributions to ETS to VOC exposures in office buildings are small. Four different ventilation-infiltration scenarios were modeled for a typical office building. The purpose of this investigation was to provide first-order estimate of the range of contributions of ETS to VOC contributions in office buildings under various ventilation conditions through the use of a mass-balance model and to evaluate the significance of such contributions relative to the VOC concentration measured in office buildings. 25 refs., 1 fig., 4 tabs.

  5. A model of cell biological signaling predicts a phase transition of signaling and provides mathematical formulae.

    Science.gov (United States)

    Tsuruyama, Tatsuaki

    2014-01-01

    A biological signal is transmitted by interactions between signaling molecules in the cell. To date, there have been extensive studies regarding signaling pathways using numerical simulation of kinetic equations that are based on equations of continuity and Fick's law. To obtain a mathematical formulation of cell signaling, we propose a stability kinetic model of cell biological signaling of a simple two-parameter model based on the kinetics of the diffusion-limiting step. In the present model, the signaling is regulated by the binding of a cofactor, such as ATP. Non-linearity of the kinetics is given by the diffusion fluctuation in the interaction between signaling molecules, which is different from previous works that hypothesized autocatalytic reactions. Numerical simulations showed the presence of a critical concentration of the cofactor beyond which the cell signaling molecule concentration is altered in a chaos-like oscillation with frequency, which is similar to a discontinuous phase transition in physics. Notably, we found that the frequency is given by the logarithm function of the difference of the outside cofactor concentration from the critical concentration. This implies that the outside alteration of the cofactor concentration is transformed into the oscillatory alteration of cell inner signaling. Further, mathematical stability kinetic analysis predicted a discontinuous dynamic phase transition in the critical state at which the cofactor concentration is equivalent to the critical concentration. In conclusion, the present model illustrates a unique feature of cell signaling, and the stability analysis may provide an analytical framework of the cell signaling system and a novel formulation of biological signaling.

  6. 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)

    Hilal, S H; Saravanaraj, A N; Carreira, L A

    2014-02-01

    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 aqueous pKa values, relative pKa values in the gas phase, and aqueous HLC for neutral compounds have been used to develop monopole interaction models that quantify the energy differences upon moving an ionic solute molecule from the gas phase to the liquid phase. Inter-molecular interaction energies were factored into mechanistic contributions of monopoles with polarizability, dipole, H-bonding, and resonance. The monopole ionic models were validated by a wide range of measured gas phase pKa data for 450 acidic compounds. The RMS deviation error and R(2) for the OH, SH, CO2 H, CH3 and NR2 acidic reaction centers (C) were 16.9 kcal/mol and 0.87, respectively. The calculated HLCs of ions were compared to the HLCs of 142 ions calculated by quantum mechanics. Effects of inter-molecular interaction of the monopoles with polarizability, dipole, H-bonding, and resonance on acidity of the solutes in the gas phase are discussed.

  7. Effect of Organic Tin Compounds on Electric Properties of Model Membranes

    Energy Technology Data Exchange (ETDEWEB)

    Podolak, M.; Engel, G.; Man, D. [Inst. of Physics, Opole Univ., Opole (Poland)

    2006-05-15

    The objective of the present work was to investigate the effect of selected organic tin compounds and potassium chloride (used as a reference substance) on the trans-membrane electric voltage and electric resistance of model membranes, the latter being nitrocellulose filters impregnated with butylene ester of lauric acid. The increasing KCl concentration (in the measurement chambers) caused a rapid rise of the negative trans-membrane voltage, whose value stabilized afterwards. In the case of (C{sub 3}H{sub 7}){sub 3}SnCl an abrupt maximum of the negative voltage was observed followed by a monotonic drop to zero. In the case of highest concentrations of this compound the voltages, after having reached zero, changed their polarization to the opposite. Within the range of small concentrations two slight voltage maxima were observed. Non-ionic tin compounds like (CH{sub 3}){sub 4}Sn and (C{sub 2}H{sub 5}){sub 4}Sn had an insignificant influence on the electric properties of the studied membranes. (orig.)

  8. Laboratory testing and modeling to evaluate perfluorocarbon compounds as tracers in geothermal systems

    Energy Technology Data Exchange (ETDEWEB)

    Reimus, Paul W [Los Alamos National Laboratory

    2011-01-21

    The thermal stability and adsorption characteristics of three perfluorinated hydrocarbon compounds were evaluated under geothermal conditions to determine the potential to use these compounds as conservative or thermally-degrading tracers in Engineered (or Enhanced) Geothermal Systems (EGS). The three compounds tested were perfluorodimethyl-cyclobutane (PDCB), perfluoromethylcyclohexane (PMCH), and perfluorotrimethylcyclohexane (PTCH), which are collectively referred to as perfluorinated tracers, or PFTs. Two sets of duplicate tests were conducted in batch mode in gold-bag reactors, with one pair of reactors charged with a synthetic geothermal brine containing the PFTs and a second pair was charged with the brine-PFT mixture plus a mineral assemblage chosen to be representative of activated fractures in an EGS reservoir. A fifth reactor was charged with deionized water containing the three PFTs. The experiments were conducted at {approx}100 bar, with temperatures ranging from 230 C to 300 C. Semi-analytical and numerical modeling was also conducted to show how the PFTs could be used in conjunction with other tracers to interrogate surface area to volume ratios and temperature profiles in EGS reservoirs. Both single-well and cross-hole tracer tests are simulated to illustrate how different suites of tracers could be used to accomplish these objectives. The single-well tests are especially attractive for EGS applications because they allow the effectiveness of a stimulation to be evaluated without drilling a second well.

  9. 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.

  10. Growth and division of active droplets provides a model for protocells

    Science.gov (United States)

    Zwicker, David; Seyboldt, Rabea; Weber, Christoph A.; Hyman, Anthony A.; Jülicher, Frank

    2017-04-01

    It has been proposed that during the early steps in the origin of life, small droplets could have formed via the segregation of molecules from complex mixtures by phase separation. These droplets could have provided chemical reaction centres. However, whether these droplets could divide and propagate is unclear. Here we examine the behaviour of droplets in systems that are maintained away from thermodynamic equilibrium by an external supply of energy. In these systems, droplets grow by the addition of droplet material generated by chemical reactions. Surprisingly, we find that chemically driven droplet growth can lead to shape instabilities that trigger the division of droplets into two smaller daughters. Therefore, chemically active droplets can exhibit cycles of growth and division that resemble the proliferation of living cells. Dividing active droplets could serve as a model for prebiotic protocells, where chemical reactions in the droplet play the role of a prebiotic metabolism.

  11. Integration of remotely sensed and model data to provide the spatial information basis for sustainable landuse

    Science.gov (United States)

    Backhaus, R.; Braun, G.

    Sustainable development is by now generally accepted as the paramount objective of environmental policy. Environmental applications of Earth observation, on the other hand, have been successfully demonstrated over a wide range of monitoring activities, mostly with the aim of describing the spatial distribution and time course of geophysical parameters and land surface structures. With landuse structures being of major influence on the sustainability of terrestrial ecosystems, and being also a highly suitable object of Earth observation, it is still an open question, however, in which way Earth observation data can be processed and integrated to provide an approximate indicator of sustainability. Based on an ecological sustainability model developed by Ripl and his co-workers at Berlin Technical University, this question was investigated in the framework of the joint project "Development of a Land-Water-Management Concept to Decrease Matter Losses to Open Waters" (Stör project), which was funded by the German Federal Ministry of Research and Technology. Present results may be summarized as follows: 1. Apart from hydrological point measurements, there are several spatial parameters which are of indicative value as to sustainability, especially the spatio-temporal distribution of biomass, surface temperature, and precipitation. 2. To provide the spatial information basis for enhanced efficiency of immediate measures such as reforestation, agricultural extension etc., a global information system (GIS) concept was developed and demonstrated which is based on a landuse/vegetation classification derived from Landsat TM data, a digital evaluation mode (DEM) and a relief dependent water distribution model (WDM). Further implications such as the organisation of information systems which are to serve sustainability strategies are discussed.

  12. Reactions of aqueous chlorine and chlorine dioxide with model food compounds.

    Science.gov (United States)

    Fukayama, M Y; Tan, H; Wheeler, W B; Wei, C I

    1986-01-01

    Chlorine and chlorine dioxide (ClO2), common disinfecting and bleaching chemicals used in the food industry, are potent oxidizing and chlorinating agents. Unfortunately, little is known about the nature of the reactions of chlorine with organic food constituents. This presentation reviews published information concerning the reactions of chlorine gas (Cl2[g]), aqueous chlorine, and ClO2 with model food compounds, the fate of chlorine during the chlorination of specific food products, and the potential toxicity of the reaction products. Fatty acids and their methyl esters react with chlorine with the degree of incorporation corresponding to their degree of unsaturation. Aqueous chlorine oxidizes and chlorinates lipids and amino acids much more readily than ClO2. Several amino acids are highly susceptible to oxidation and chlorination by chlorine compounds. Reactions of chlorine and ClO2 with several food products, including flour and shrimp, have also been characterized. In one model system, 99% of Cl2(g) either reacted with components of flour or was consumed by oxidation/chlorination reactions. The lipids extracted from the chlorinated flour contained significant amounts of chlorine. Exposure of shrimp to hypochlorous acid (HOCl) solution resulted in significant incorporation of chlorine into the edible portion. Although significant quantities of chlorine can be incorporated into specific model compounds and food products, the health risks associated with exposure to chlorinated organic products are unknown. Preliminary studies using the Ames Salmonella/microsome mutagenicity assay indicate that the reaction products from mixtures of aqueous chlorine and various lipids or tryptophan are nonmutagenic. Nevertheless, additional studies are warranted, so that the toxicological significance of these reaction products can be understood more fully. PMID:3545804

  13. Pathways in coal thermolysis: a theoretical and experimental study with model compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ekpenyong, I.A.; Virk, P.S.

    1982-01-01

    Fundamental aspects of coal thermolysis were investigated, including how the chemical structures of aromatics, hydroaromatics, and alcohols affect their reactivities as hydrogen donors and acceptors in coal processing. The susceptibilities of substructural entities in coals to fragmentation via a number of thermal pericyclic and free radical mechanisms were probed, as were the factors governing relative reactivities within series of such coal model compounds. The theoretical part of the work applied perturbation molecular orbital (PMO) and frontier orbital theories, in conjunction with ..pi..- and pseudo-..pi.. MO's, to the study of model compound reactivity. This enabled prediction of reactivity patterns of H-donors, H-acceptors and coal-like structures as functions of their ..pi..- and sigma-bond configurations, including heteroatomic effects. Experimentally, the liquid phase reactions of the coal model compound PhOCH/sub 2/Ph (Benzyl phenyl ether, BPE) were detailed for the first time in each of four hydronaphthalene H-donor solvents in the temperature range 220/sup 0/ to 300/sup 0/C. The thermolysis of BPE exhibited a pronounced dependence on solvent structure, both with respect to product selectivities and reaction kinetics. BPE thermolysis pathways were delineated as involving (a) rearrangement, leading to isomerization, (b) hydrogenations, leading ultimately to PhOH and PhCH/sub 3/ products, and (c) addition reactions, engendering heavy products. Pathways (b) and (c) are competitive and, in each, self-reactions of BPE-derivatives vie against reactions between these and the donor solvent. Of the detailed free radical and pericyclic reaction mechanisms postulated, the latter rationalized many more facets of the BPE results than the former. The theoretical and experimental results were appraised against previous coal thermolysis literature.

  14. 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

  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. 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.

  17. Two-dimensional modeling of volatile organic compounds adsorption onto beaded activated carbon.

    Science.gov (United States)

    Tefera, Dereje Tamiru; Jahandar Lashaki, Masoud; Fayaz, Mohammadreza; Hashisho, Zaher; Philips, John H; Anderson, James E; Nichols, Mark

    2013-10-15

    A two-dimensional heterogeneous computational fluid dynamics model was developed and validated to study the mass, heat, and momentum transport in a fixed-bed cylindrical adsorber during the adsorption of volatile organic compounds (VOCs) from a gas stream onto a fixed bed of beaded activated carbon (BAC). Experimental validation tests revealed that the model predicted the breakthrough curves for the studied VOCs (acetone, benzene, toluene, and 1,2,4-trimethylbenzene) as well as the pressure drop and temperature during benzene adsorption with a mean relative absolute error of 2.6, 11.8, and 0.8%, respectively. Effects of varying adsorption process variables such as carrier gas temperature, superficial velocity, VOC loading, particle size, and channelling were investigated. The results obtained from this study are encouraging because they show that the model was able to accurately simulate the transport processes in an adsorber and can potentially be used for enhancing absorber design and operation.

  18. 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.

  19. 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.

  20. Factors Determinants the Choice of Mobile Service Providers: Structural Equation Modeling Approach on Bangladeshi Consumers

    Directory of Open Access Journals (Sweden)

    Ahasanul Haque

    2010-07-01

    Full Text Available The aim of this study is to find out what were the factors that may have played significant role to select the telecommunication service providers. In general this research has an intention to develop a research framework grounded on a strong theoretical and literature review background. The survey instruments employed on Bangladeshi consumers included demographic background, price, service quality, product quality and availability and promotional offers for consumer perception. Thus the structural equation modeling approach was necessary in order to examine the variables. The data analysis was conducted using SPSS and AMOS (Analysis of Moment Structure with the software package for windows. From the result it is revealed that paths are related to the casual processes significantly. Among all the significant variables, from our result, Price is the most important among our respondents followed by Service quality, product quality and promotion. Further research should be considered to gather more information regarding the service quality and customers’ satisfaction dimensions in context of the Bangladeshi mobile phone operators. It is hoped that the findings of this study may assist mobile phone industry in Bangladesh about their services and promotion of their services. However, the findings of this study may provide needed feedback and contribute to the improvement of players’ strategy and their marketing program

  1. Temperature-invariant photoelectron spectra in cerium heavy-fermion compounds: Inconsistencies with the Kondo model

    Energy Technology Data Exchange (ETDEWEB)

    Joyce, J.J.; Arko, A.J.; Lawrence, J.; Canfield, P.C.; Fisk, Z.; Bartlett, R.J.; Thompson, J.D. (Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States))

    1992-01-13

    4{ital f} levels in Ce heavy-fermion compounds are examined using resonant photoemission. We find the following inconsistencies with the predictions of the Kondo model: (a) All temperature dependence can be accounted for simply by phonon broadening and the Fermi function; (b) the spectral weights of the features near {ital E}{sub {ital F}} do not scale with {ital T}{sub {ital K}}; and (c) the line shape of the feature previously identified as the Kondo resonance is Lorentzian and about an order of magnitude broader than predictions. Instrument resolution is not a limiting factor.

  2. Multiscale Modelling Approach for a Fungal Biofilter Unit for the Hydrophobic Abatement of Volatile Organic Compounds

    DEFF Research Database (Denmark)

    Vergara-Fernández, A.; Rebolledo-Castro, J.; Morales Rodriguez, Ricardo

    2011-01-01

    Currently, biofiltration has become a viable and potential alternative for the treatment of airstreams with low concentrations of hydrophobic volatile organic compounds (VOCs), which can employ to this end, diverse microorganisms (such as, bacteria, fungal or microbial consortia, etc.) growing...... a biofilm. Usually, the design, analysis and scale-up of this kind of units have been mainly done via experimental approach, which can be costly in terms of time and resources. Therefore, the objective of this work is to introduce mathematical model for the prediction and simulation of a fungal biofilter...

  3. A computationally identified compound antagonizes excess FGF-23 signaling in renal tubules and a mouse model of hypophosphatemia.

    Science.gov (United States)

    Xiao, Zhousheng; Riccardi, Demian; Velazquez, Hector A; Chin, Ai L; Yates, Charles R; Carrick, Jesse D; Smith, Jeremy C; Baudry, Jerome; Quarles, L Darryl

    2016-11-22

    Fibroblast growth factor-23 (FGF-23) interacts with a binary receptor complex composed of α-Klotho (α-KL) and FGF receptors (FGFRs) to regulate phosphate and vitamin D metabolism in the kidney. Excess FGF-23 production, which causes hypophosphatemia, is genetically inherited or occurs with chronic kidney disease. Among other symptoms, hypophosphatemia causes vitamin D deficiency and the bone-softening disorder rickets. Current therapeutics that target the receptor complex have limited utility clinically. Using a computationally driven, structure-based, ensemble docking and virtual high-throughput screening approach, we identified four novel compounds predicted to selectively inhibit FGF-23-induced activation of the FGFR/α-KL complex. Additional modeling and functional analysis found that Zinc13407541 bound to FGF-23 and disrupted its interaction with the FGFR1/α-KL complex; experiments in a heterologous cell expression system showed that Zinc13407541 selectivity inhibited α-KL-dependent FGF-23 signaling. Zinc13407541 also inhibited FGF-23 signaling in isolated renal tubules ex vivo and partially reversed the hypophosphatemic effects of excess FGF-23 in a mouse model. These chemical probes provide a platform to develop lead compounds to treat disorders caused by excess FGF-23.

  4. Catalytic pyrolysis of model compounds and waste cooking oil for production of light olefins over La/ZSM-5 catalysts

    Science.gov (United States)

    Li, F. W.; Ding, S. L.; Li, L.; Gao, C.; Zhong, Z.; Wang, S. X.; Li, Z. X.

    2016-08-01

    Waste cooking oil (WCO) and its model compounds (oleic acid and methyl laurate) are catalytically pyrolyzed in a fixed-bed reactor over La modified ZSM-5 catalysts (La/ZSM-5) aiming for production of C2-C4 light olefins. The LaO content in catalysts was set at 0, 2, 6, 10 and 14 wt%. The gas and liquid products are analyzed. The La/ZSM-5 catalyst with 6% LaO showed higher selectivity to light olefins when WCO and methyl laurate were pyrolyzed, and olefin content was 26% for WCO and 21% for methyl laurate. The catalyst with 10% LaO showed high selectivity to light olefins (28.5%) when oleic acid was pyrolyzed. The liquid products from WCO and model compounds mainly contain esters and aromatic hydrocarbons. More esters were observed in liquid products from methyl laurate and WCO pyrolysis, indicating that it is more difficult to pyrolyze esters and WCO than oleic acid. The coked catalysts were analyzed by temperature-programmed oxidation. The result shows that graphite is the main component of coke. The conversion of WCO to light olefins potentially provides an alternative and sustainable route for production of the key petrochemicals.

  5. Immunization of stromal cell targeting fibroblast activation protein providing immunotherapy to breast cancer mouse model.

    Science.gov (United States)

    Meng, Mingyao; Wang, Wenju; Yan, Jun; Tan, Jing; Liao, Liwei; Shi, Jianlin; Wei, Chuanyu; Xie, Yanhua; Jin, Xingfang; Yang, Li; Jin, Qing; Zhu, Huirong; Tan, Weiwei; Yang, Fang; Hou, Zongliu

    2016-08-01

    Unlike heterogeneous tumor cells, cancer-associated fibroblasts (CAF) are genetically more stable which serve as a reliable target for tumor immunotherapy. Fibroblast activation protein (FAP) which is restrictively expressed in tumor cells and CAF in vivo and plays a prominent role in tumor initiation, progression, and metastasis can function as a tumor rejection antigen. In the current study, we have constructed artificial FAP(+) stromal cells which mimicked the FAP(+) CAF in vivo. We immunized a breast cancer mouse model with FAP(+) stromal cells to perform immunotherapy against FAP(+) cells in the tumor microenvironment. By forced expression of FAP, we have obtained FAP(+) stromal cells whose phenotype was CD11b(+)/CD34(+)/Sca-1(+)/FSP-1(+)/MHC class I(+). Interestingly, proliferation capacity of the fibroblasts was significantly enhanced by FAP. In the breast cancer-bearing mouse model, vaccination with FAP(+) stromal cells has significantly inhibited the growth of allograft tumor and reduced lung metastasis indeed. Depletion of T cell assays has suggested that both CD4(+) and CD8(+) T cells were involved in the tumor cytotoxic immune response. Furthermore, tumor tissue from FAP-immunized mice revealed that targeting FAP(+) CAF has induced apoptosis and decreased collagen type I and CD31 expression in the tumor microenvironment. These results implicated that immunization with FAP(+) stromal cells led to the disruption of the tumor microenvironment. Our study may provide a novel strategy for immunotherapy of a broad range of cancer.

  6. Providing a Security Model Based on Service Oriented Architecture in Electronic Banking

    Directory of Open Access Journals (Sweden)

    Sima Emadi

    2013-10-01

    Full Text Available With the increasing advances in IT world and the use of distributed systems, complexity and performance ofapplications have also changed. Banks require proper cooperation and integration among organizational systems toprovide effective and correct services. On the other hand, they contain diverse and heterogeneous infrastructures,applications and systems. Cooperation and integration among these systems require interactions and informationsharing among the users. The service-oriented architecture is the latest generation of information systems'architecture and has become quickly inclusive in recent years. One of the important features of this architecture isthe numerous users of different subsystems and their communication and cooperation in activities. In thisarchitecture, resources and services are often provided in sharing for different users. But, such features in serviceorientedarchitecture have brought about some challenges to the technology, one of which is 'the security'. Theneed for a security model in service-oriented architecture seems essential due to the distributed nature of thearchitecture, its reusability and accessibility. In this model, security requirements and standards for different layersare studied.

  7. Mouse xenograft modeling of human adult acute lymphoblastic leukemia provides mechanistic insights into adult LIC biology

    Science.gov (United States)

    Dey, Aditi; Castleton, Anna Z.; Schwab, Claire; Samuel, Edward; Sivakumaran, Janani; Beaton, Brendan; Zareian, Nahid; Zhang, Christie Yu; Rai, Lena; Enver, Tariq; Moorman, Anthony V.; Fielding, Adele K.

    2014-01-01

    The distinct nature of acute lymphoblastic leukemia (ALL) in adults, evidenced by inferior treatment outcome and different genetic landscape, mandates specific studies of disease-initiating mechanisms. In this study, we used NOD/LtSz-scid IL2Rγ nullc (NSG) mouse xenotransplantation approaches to elucidate leukemia-initiating cell (LIC) biology in primary adult precursor B (pre-B) ALL to optimize disease modeling. In contrast with xenografting studies of pediatric ALL, we found that modification of the NSG host environment using preconditioning total body irradiation (TBI) was indispensable for efficient engraftment of adult non-t(4;11) pre-B ALL, whereas t(4;11) pre-B ALL was successfully reconstituted without this adaptation. Furthermore, TBI-based xenotransplantation of non-t(4;11) pre-B ALL enabled detection of a high frequency of LICs (<1:6900) and permitted frank leukemic engraftment from a remission sample containing drug-resistant minimal residual disease. Investigation of TBI-sensitive stromal-derived factor-1/chemokine receptor type 4 signaling revealed greater functional dependence of non-t(4;11) pre-B ALL on this niche-based interaction, providing a possible basis for the differential engraftment behavior. Thus, our studies establish the optimal conditions for experimental modeling of human adult pre-B ALL and demonstrate the critical protumorogenic role of microenvironment-derived SDF-1 in regulating adult pre-B LIC activity that may present a therapeutic opportunity. PMID:24825861

  8. Modelling Water Uptake Provides a New Perspective on Grass and Tree Coexistence.

    Science.gov (United States)

    Mazzacavallo, Michael G; Kulmatiski, Andrew

    2015-01-01

    Root biomass distributions have long been used to infer patterns of resource uptake. These patterns are used to understand plant growth, plant coexistence and water budgets. Root biomass, however, may be a poor indicator of resource uptake because large roots typically do not absorb water, fine roots do not absorb water from dry soils and roots of different species can be difficult to differentiate. In a sub-tropical savanna, Kruger Park, South Africa, we used a hydrologic tracer experiment to describe the abundance of active grass and tree roots across the soil profile. We then used this tracer data to parameterize a water movement model (Hydrus 1D). The model accounted for water availability and estimated grass and tree water uptake by depth over a growing season. Most root biomass was found in shallow soils (0-20 cm) and tracer data revealed that, within these shallow depths, half of active grass roots were in the top 12 cm while half of active tree roots were in the top 21 cm. However, because shallow soils provided roots with less water than deep soils (20-90 cm), the water movement model indicated that grass and tree water uptake was twice as deep as would be predicted from root biomass or tracer data alone: half of grass and tree water uptake occurred in the top 23 and 43 cm, respectively. Niche partitioning was also greater when estimated from water uptake rather than tracer uptake. Contrary to long-standing assumptions, shallow grass root distributions absorbed 32% less water than slightly deeper tree root distributions when grasses and trees were assumed to have equal water demands. Quantifying water uptake revealed deeper soil water uptake, greater niche partitioning and greater benefits of deep roots than would be estimated from root biomass or tracer uptake data alone.

  9. The Evidence in Support of Physicians and Health Care Providers as Physical Activity Role Models

    Science.gov (United States)

    Lobelo, Felipe; de Quevedo, Isabel Garcia

    2015-01-01

    Physical inactivity constitutes the fourth leading cause of death worldwide. Health care providers (HCPs) should play a key role in counseling and appropriately referring their patients to adopt physical activity (PA). Previous reports suggest that active HCPs are more likely to provide better, more credible, and motivating preventive counseling to their patients. This review summarizes the available evidence on the association between HCPs’ personal PA habits and their related PA counseling practices. Based on relevant studies, a snowball search strategy identified, out of 196 studies screened, a total of 47 pertinent articles published between 1979 and 2012. Of those, 23 described HCPs’ PA habits and/or their counseling practices and 24 analytic studies evaluated the association between HCPs’ personal PA habits and their PA counseling practices. The majority of studies came from the United States (n = 33), and 9 studies included nonphysicians (nurses, pharmacists, and other HCPs). PA levels were mostly self-reported, and counseling was typically assessed as self-reported frequency or perceived self-efficacy in clinical practice. Most (19 out of 24) analytic studies reported a significant positive association between HCPs’ PA habits and counseling frequency, with odds ratios ranging between 1.4 and 5.7 (P < .05), in 6 studies allowing direct comparison. This review found consistent evidence supporting the notion that physically active physicians and other HCPs are more likely to provide PA counseling to their patients and can indeed become powerful PA role models. This evidence appears sufficient to justify randomized trials to determine if adding interventions to promote PA among HCPs, also results in improvements in the frequency and quality of PA preventive counseling and referrals, delivered by HCPs, to patients in primary care settings. Future studies should also aim at objectively quantifying the effect of HCPs’ PA role-modeling and how it

  10. Modeling competitive adsorption of mixtures of volatile organic compounds in a fixed-bed of beaded activated carbon.

    Science.gov (United States)

    Tefera, Dereje Tamiru; Hashisho, Zaher; Philips, John H; Anderson, James E; Nichols, Mark

    2014-05-06

    A two-dimensional mathematical model was developed to study competitive adsorption of n-component mixtures in a fixed-bed adsorber. The model consists of an isotherm equation to predict adsorption equilibria of n-component volatile organic compounds (VOCs) mixture from single component isotherm data, and a dynamic adsorption model, the macroscopic mass, energy and momentum conservation equations, to simulate the competitive adsorption of the n-components onto a fixed-bed of adsorbent. The model was validated with experimentally measured data of competitive adsorption of binary and eight-component VOCs mixtures onto beaded activated carbon (BAC). The mean relative absolute error (MRAE) was used to compare the modeled and measured breakthrough profiles as well as the amounts of adsorbates adsorbed. For the binary and eight-component mixtures, the MRAE of the breakthrough profiles was 13 and 12%, respectively, whereas, the MRAE of the adsorbed amounts was 1 and 2%, respectively. These data show that the model provides accurate prediction of competitive adsorption of multicomponent VOCs mixtures and the competitive adsorption isotherm equation is able to accurately predict equilibrium adsorption of VOCs mixtures.

  11. Description of adsorption of hydrophobic organic compounds on sediment using multi-component adsorption model

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A chemical sequential separation procedure for sediment bas been developed for the adsorptive investigation of hydrophobic organic compounds(HOCs) including four fractions: carbonate, hydrous metallic oxide(ferric oxide, manganese oxide and alumina), clay and organic matter. Adsorption isotherms of these hydrophobic solute probes, such as hexachloroethane, lindane and 1,2,4,5-tetrachlorobenzene were measured for model sorbents, model and natural sediment, and the latter of which was pretreated with the simplified sequential separation method. The linear and Langmuir models are applied to correlate the experimental data of humic substance and other model sorbents respectively. Multi-component Adsorptive Model (MCAM) was used to simulate adsorption isotherms of model and natural sediment. The results reveal that( 1 ) the separation efficiencies of carbonate, organic matter, ferric oxide, manganese oxide and alumina are 98. 1 % , 72.5% ,82.6%, 93.5% and 83.3%, respectively; (2) except for removing metallic oxide, the external structure of sediment is not changed greatly after separation; (3) the MCAM correlates the data of adsorption isotherm rather well with the maximal relative deviations of 9.76 % , 6.78 %and 9.53% for hexachloroethane, lindane and 1,2,4,5-tetrachlorobenaze in model sediment, respectively. The MCAM can clearly give expression to the different adsorptive mechanisms for HOCs in organic and inorganic matter, though the experimental data in each component are not very accurate due to the sequential separation efficiency.

  12. Characteristics of primary care providers who adopted the hospitalist model from 2001 to 2009.

    Science.gov (United States)

    Boonyasai, Romsai T; Lin, Yu-Li; Brotman, Daniel J; Kuo, Yong-Fang; Goodwin, James S

    2015-02-01

    The characteristics of primary care providers (PCPs) who use hospitalists are unknown. Retrospective study using 100% Texas Medicare claims from 2001 through 2009. Descriptive statistics characterized proportion of PCPs using hospitalists over time. Trajectory analysis and multilevel models of 1172 PCPs with ≥20 inpatients in every study year characterized how PCPs adopted the hospitalist model and PCP factors associated with this transition. Hospitalist use increased between 2001 and 2009. PCPs who adopted the hospitalist model transitioned rapidly. In multilevel models, hospitalist use was associated with US training (odds ratio [OR] 1.46, 95% confidence interval [CI]: 1.23-1.73 in 2007-2009), family medicine specialty (OR: 1.46, 95% CI: 1.25-1.70 in 2007-2009), and having high outpatient volumes (OR: 1.32, 95% CI: 1.20-1.44 in 2007-2009). Over time, relative hospitalist use decreased among female PCPs (OR: 1.91, 95% CI: 1.46-2.50 in 2001-2003; OR: 1.50, 95% CI: 1.15-1.95 in 2007-2009), those in urban locations (OR: 3.34, 95% CI: 2.72-4.09 in 2001-2003; OR: 2.22, 95% CI: 1.82-2.71 in 2007-2009), and those with higher inpatient volumes (OR: 1.05, 95% CI: 0.95-1.18 in 2001-2003; OR: 0.55, 95% CI: 0.51-0.60 in 2007-2009). Longest-practicing PCPs were more likely to transition in the early 2000s, but this effect disappeared by the end of the study period (OR: 1.35, 95% CI: 1.06-1.72 in 2001-2003; OR: 0.92, 95% CI: 0.73-1.17 in 2007-2009). PCPs with practice panels dominated by patients who were white, male, or had comorbidities are more likely to use hospitalists. PCP characteristics are associated with hospitalist use. The association between PCP characteristics and hospitalist use has evolved over time. © 2015 Society of Hospital Medicine.

  13. Toward an anisotropic atom-atom model for the crystalline phases of the molecular S8 compound

    OpenAIRE

    Pastorino, C.; Gamba, Z.

    2000-01-01

    We analize two anisotropic atom-atom models used to describe the crystalline alpha,beta and gamma phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T

  14. Realizing the recognition features of model antipsychotic compounds by important protein: Photochemical and computational studies.

    Science.gov (United States)

    Ding, Fei; Peng, Wei; Chao, Ming-Wei; Peng, Yu-Kui

    2015-07-01

    Phenothiazine and its derivatives are the most effective antipsychotic drugs. They have been used in the treatment of serious mental and emotional symptoms including bipolar disorder, organic psychoses, psychotic depression and schizophrenia. However, these drugs cause serious side effects such as akathisia, hyperprolactinaemia and neuroleptic malignant syndrome. In this work we investigated the molecular recognition of two typical phenothiazine compounds, phenosafranin and safranin O by the most pivotal heme protein hemoglobin using steady state and time-resolved fluorescence, extrinsic 8-anilino-1-naphthalenesulfonic acid (ANS) fluorescent probe, circular dichroism (CD) along with computational modeling. Results show phenothiazines complex with protein via formation of adducts at 298 K with moderate strengths of 3.555×10(4) M(-1) and 2.567×10(4) M(-1) for the hemoglobin-phenosafranin and hemoglobin-safranin O, respectively. We also found phenothiazines were effectors at the protein allosteric site, which affects the allosteric equilibrium. Further, time-resolved fluorescence and hydrophobic ANS experiments showed the static mechanism is dominated for the shrinkage in the fluorescence intensity of β-37 Trp residue at the α1β2 interface. The stoichiometric proportion of the protein-drug adduct is 1:1, as derived from Job's plot. Several crucial noncovalent bonds, including hydrogen bonds, π-π stacking and hydrophobic interactions played a major role in stabilizing the noncovalent conjugates. Based on three-dimensional fluorescence, we concluded that the conformation of hemoglobin is partially destabilized after recognition with phenothiazines. These alterations were confirmed by far-UV CD spectra that showed the α-helix of protein decreased from 78.3% in free hemoglobin to 62.8% and 64.8% in hemoglobin-phenosafranin and hemoglobin-safranin O, respectively. Computer-aided molecular docking was consistent, indicating that both phenothiazines are situated

  15. The Synthesis and Evaluation of Third-Order Optical Nonlinearities of Model Compounds Containing Benzothiazole, Benzimidazole and Benzoxazole Moieties.

    Science.gov (United States)

    1991-02-01

    AD-A235 622 WL-TR-91-4015 THE SYNTHESIS AND EVALUATION OF THIRD-ORDER OPTICAL NONLINEARITIES OF MODEL COMPOUNDS CONTAINING BENZOTHIAZOLE ...Nonlinearities of Model Compounds Containing Benzothiazole , Benzimidazole, and Benzoxazole Moieties 12 PERSONAL AUTHOR(S) Bruce A. Reinhardt, Marilyn R...necessary and identify by block number) FIELD GROUP SUB-GROUP nonlinear optical properties benzothiazole u/ 03 degenerate four-wave mixing benzimidazole 21

  16. Weighted Feature Significance: A Simple, Interpretable Model of Compound Toxicity Based on the Statistical Enrichment of Structural Features

    OpenAIRE

    Huang, Ruili; Southall, Noel; Xia, Menghang; Cho, Ming-Hsuang; Jadhav, Ajit; Nguyen, Dac-Trung; Inglese, James; Tice, Raymond R.; Austin, Christopher P.

    2009-01-01

    In support of the U.S. Tox21 program, we have developed a simple and chemically intuitive model we call weighted feature significance (WFS) to predict the toxicological activity of compounds, based on the statistical enrichment of structural features in toxic compounds. We trained and tested the model on the following: (1) data from quantitative high–throughput screening cytotoxicity and caspase activation assays conducted at the National Institutes of Health Chemical Genomics Center, (2) dat...

  17. Modeling the effect of experimental variables on the in vitro permeation of six model compounds across porcine skin.

    Science.gov (United States)

    Karadzovska, Daniela; Brooks, James D; Riviere, Jim E

    2013-02-25

    A majority of quantitative structure-permeability relationships (QSPeRs) predict the permeability coefficient (k(p)) of compounds topically applied as infinite, saturated doses from water vehicles. Alternate delivery vehicles and other experimental variables are rarely incorporated in such models. This research presents the development and statistical validation of QSPeR models that incorporate the effects of penetrant, vehicle, and experimental conditions such as dose volume (finite/infinite), and saturation level (saturated/unsaturated). A composite parameter, a mixture factor (MF), was also included to account for the physicochemical properties of the compound/vehicle mixture components. The resultant models effectively described skin flux and absorption, identifying the summation of hydrogen bond acidity and basicity, excess molar refractivity, dose volume, saturation level, and vehicle as the most prominent factors influencing flux values. The main factors influencing absorption values were the summation of hydrogen bond basicity, dipolarity/polarizability, the McGowan characteristic volume, dose volume, saturation level, and vehicle. The same MF (inverse of the melting point) was considered suitable to describe both flux and absorption. For endpoints involving skin deposition, log propylene glycol solubility was a more suitable MF. Such models show potential for use in drug delivery and toxicology research, specifically in assessing percutaneous absorption data collected under different experimental conditions.

  18. Cyclobutyl methyl ketone as a model compound for pinonic acid to elucidate oxidation mechanisms

    Directory of Open Access Journals (Sweden)

    A. P. Praplan

    2012-04-01

    Full Text Available 3-Methyl-1,2,3-tricarboxylic acid (MBTCA, terpenylic acid and diaterpenylic acid acetate were identified in secondary organic aerosol (SOA from α-pinene photooxidation or ozonolysis. These compounds display interesting structural features: MBTCA has a high oxygen to carbon ratio, terpenylic acid contains a lactone ring in its structure and diaterpenylic acid acetate possesses an ester functional group. The reaction mechanisms leading to these products are still unknown, but it was demonstrated experimentally in earlier studies that MBTCA is formed from pinonic acid, a primary ozonolysis product of α-pinene. Because the direct observation of pinonic acid oxidation in a smog chamber would be difficult due to its relatively low volatility, a model compound possessing the substructure of interest was used instead: cyclobutyl methyl ketone (CMK. From its oxidation, several organic acids could be measured with ion chromatography (IC coupled to a mass spectrometer (MS. Succinic acid, the analogous product of MBTCA is formed at molar yields of 2 to 5%. Butyrolactone is detected as butanoic acid, due to hydrolysis in the sampling device. A monocarboxylic acid with nominal mass 146 was detected in the absence of nitrogen oxides (NOx and could be the analogous product of diaterpenylic acid acetate. However, due to a lack of available standards, the exact structure of this compound remains unelucidated. Finally, 4-oxobutanoic acid could also be measured and two structures of its expected analogous compound from pinonic acid oxidation are proposed. Because these compounds are primary products of the CMK oxidation, reaction mechanisms capable of adding one or two carboxylic functional groups without formation of stable intermediate products needs to be formulated. Such a formation mechanism of MBTCA from pinonic acid was found in the literature; however, it includes a hydrogen atom migration to an acyloxy radical, which is expected to loose

  19. 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.

  20. Saturation magnetization of Ni(II) in metalloproteins and model compounds

    Energy Technology Data Exchange (ETDEWEB)

    Sendova, M.; Day, E.P.; Kiick, K.; Johnson, M.; Ma, L.; Scott, B.; Hausinger, R.; Todd, M.; Peterson, J. (Emory Univ., Atlanta, GA (United States) Univ. of Georgia, Athens (United States) Michigan State Univ., East Lansing (United States) Univ. of Alabama, Tuscaloosa (United States))

    1992-01-01

    The Ni(II) sites of urease (from Klebsiella aerogenes and jack bean), coenzyme F[sub 430] (from Methanobacterium thermoautotrophicum), and several model compounds having octahedral symmetry have been studied using the saturation megnetization technique. Data were collected at four fixed fields over the temperature range from 2 - 200K. Theoretical curves calculated from the spin Hamiltonian were used to fit the experimentally obtained magnetization curves. The following parameters were determined: the spine state (S), the amount of the sample in this spin state ([S]), the gyromagnetic ratio (g), and the zero field splitting parameters (D, E/D). The amount of S=1 paramagnetism of the Ni(II) sites was found to depend on the pH of the buffer and on the concentration of the protein in D[sub 2]O (for coenzyme F[sub 430]). The relationship of the strength of the ligand field to the zero field splitting parameter was studied for the model compounds. There was no evidence for exchange coupling between the two Ni(II) ions at the active sites of either plant or bacterial urease.

  1. Multi-Orbital Molecular Compound (TTM-TTP)I3: Effective Model and Fragment Decomposition

    Science.gov (United States)

    Tsuchiizu, Masahisa; Omori, Yukiko; Suzumura, Yoshikazu; Bonnet, Marie-Laure; Robert, Vincent; Ishibashi, Shoji; Seo, Hitoshi

    2011-01-01

    The electronic structure of the molecular compound (TTM-TTP)I3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model based on the molecular orbitals (MOs) of TTM-TTP; we set up a two-orbital Hamiltonian for the two MOs near the Fermi energy and determine its full parameters: the transfer integrals, the Coulomb and exchange interactions. The tight-binding band structure obtained from these transfer integrals is consistent with the result of the direct band calculation based on density functional theory. Then, by decomposing the frontier MOs into two parts, i.e., fragments, we find that the stacked TTM-TTP molecules can be described by a two-leg ladder model, while the inter-fragment Coulomb energies are scaled to the inverse of their distances. This result indicates that the fragment picture that we proposed earlier [M.-L. Bonnet et al.: J. Chem. Phys. 132 (2010) 214705] successfully describes the low-energy properties of this compound.

  2. Thermal analytic model of current gain for bipolar junction transistor-bipolar static induction transistor compound device

    Institute of Scientific and Technical Information of China (English)

    Zhang You-Run; Zhang Bo; Li Ze-Hong; Lai Chang-Jin; Li Zhao-Ji

    2009-01-01

    This paper proposes a thermal analytical model of current gain for bipolar junction transistor-bipolar static induction transistor (BJT-BSIT) compound device in the low current operation. It also proposes a best thermal compensating factor to the compound device that indicates the relationship between the thermal variation rate of current gain and device structure. This is important for the design of compound device to be optimized. Finally, the analytical model is found to be in good agreement with numerical simulation and experimental results. The test results demonstrate that thermal variation rate of current gain is below 10% in 25℃C-85℃ and 20% in -55℃-25℃.

  3. 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...

  4. Prediction model of the buildup of volatile organic compounds on urban roads.

    Science.gov (United States)

    Mahbub, Parvez; Goonetilleke, Ashantha; Ayoko, Godwin A

    2011-05-15

    A model to predict the buildup of mainly traffic-generated volatile organic compounds or VOCs (toluene, ethylbenzene, ortho-xylene, meta-xylene, and para-xylene) on urban road surfaces is presented. The model required three traffic parameters, namely average daily traffic (ADT), volume to capacity ratio (V/C), and surface texture depth (STD), and two chemical parameters, namely total suspended solid (TSS) and total organic carbon (TOC), as predictor variables. Principal component analysis and two phase factor analysis were performed to characterize the model calibration parameters. Traffic congestion was found to be the underlying cause of traffic-related VOC buildup on urban roads. The model calibration was optimized using orthogonal experimental design. Partial least squares regression was used for model prediction. It was found that a better optimized orthogonal design could be achieved by including the latent factors of the data matrix into the design. The model performed fairly accurately for three different land uses as well as five different particle size fractions. The relative prediction errors were 10-40% for the different size fractions and 28-40% for the different land uses while the coefficients of variation of the predicted intersite VOC concentrations were in the range of 25-45% for the different size fractions. Considering the sizes of the data matrices, these coefficients of variation were within the acceptable interlaboratory range for analytes at ppb concentration levels.

  5. 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.

  6. Ruin Probability and Joint Distributions of Some Actuarial Random Vectors in the Compound Pascal Model

    Institute of Scientific and Technical Information of China (English)

    Xian-min Geng; Shu-chen Wan

    2011-01-01

    The compound negative binomial model, introduced in this paper, is a discrete time version. We discuss the Markov properties of the surplus process, and study the ruin probability and the joint distributions of actuarial random vectors in this model. By the strong Markov property and the mass function of a defective renewal sequence, we obtain the explicit expressions of the ruin probability, the finite-horizon ruin probability,the joint distributions of T, U(T - 1), |U(T)| and inf 0≤n<T1 U(n) (i.e., the time of ruin, the surplus immediately before ruin, the deficit at ruin and maximal deficit from ruin to recovery) and the distributions of some actuariai random vectors.

  7. 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

  8. 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

  9. EXPECTED PRESENT VALUE OF TOTAL DIVIDENDS IN THE COMPOUND BINOMIAL MODEL WITH DELAYED CLAIMS AND RANDOM INCOME

    Institute of Scientific and Technical Information of China (English)

    周杰明; 莫晓云; 欧辉; 杨向群

    2013-01-01

    In this paper, a compound binomial model with a constant dividend barrier and random income is considered. Two types of individual claims, main claims and by-claims, are defined, where every by-claim is induced by the main claim and may be delayed for one time period with a certain probability. The premium income is assumed to another binomial process to capture the uncertainty of the customer’s arrivals and payments. A system of difference equations with certain boundary conditions for the expected present value of total dividend payments prior to ruin is derived and solved. Explicit results are obtained when the claim sizes are Kn distributed or the claim size distributions have finite support. Numerical results are also provided to illustrate the impact of the delay of by-claims on the expected present value of dividends.

  10. Modelling of transformation and deposition of alkaline compounds under combustion conditions

    Energy Technology Data Exchange (ETDEWEB)

    Magda, Silvia-Ioana

    2012-07-01

    In coal fired power plants the mineral matter in coal can lead to operational difficulties, i.e. fouling, slagging and corrosion. In this work, the release and reactions of alkali during combustion of several coals are investigated by modelling at conditions that resemble pulverised coal combustion. The aim is to asses the extent of alkali dependence upon fuel ash composition, combustion temperature and secondary reactions, and to propose sub-models for alkali estimation. Two models for alkali release, based on alkali leaching analysis and chemical form of alkali are proposed. Equilibrium and kinetic studies of interactions between ash compounds show that aluminosilicates have a ''buffering'' effect on alkali, thus reducing their release. Ca and Mg enhance alkali release, because they compete for silicates, leaving alkali as more volatile compounds. In absence of kinetic data, the effect of Ca and Mg over alkali-aluminosilicate reactions is taken into account by equilibrium factors. Kinetic and equilibrium calculations suggest that uncertainties in alkali initial form have little effect on alkali flame and post-flame chemistry. Thus, the alkali post-flame chemistry can be estimated based on the char conversion rate, temperature and molar ratios of alkali, chlorine and sulphur within fuel. Equilibrium and kinetic data agree well, with the exception of Na2SO4(g) formation - not predicted in significant amount by kinetic modelling for typical post-flame pulverised coal combustion conditions. The speciation data are used as input for calculations of gas-to-particle formation during cooling in the convective pass. Under studied conditions heterogeneous condensation occurring on heat exchanger tubes or particles is much higher than homogeneous condensation. The sub-models are combined into an Euler-Euler Computational Fluid Dynamics analysis tool. A large scale power plant is simulated. Three film formation models from literature are used to compute

  11. VOLATILE ORGANIC COMPOUND EMISSIONS FROM LATEX PAINT-PART 2. TEST HOUSE STUDIES AND INDOOR AIR QUALITY (IAQ) MODELING

    Science.gov (United States)

    Emission models developed using small chamber data were combined with an Indoor Air Quality (IAQ) model to analyze the impact of volatile organic compound (VOC) emissions from latex paint on indoor environments. Test house experiments were conducted to verify the IAQ model's pred...

  12. Effects on Animal Models of Depression of Bioactive Compounds from Entomogenous Fungi, A Novel Antioxidant

    Institute of Scientific and Technical Information of China (English)

    周兰兰; 明亮; 马传庚; 樊美珍; 程燕; 江勤

    2004-01-01

    Objective: To study the antidepressant effects and its mechanism of bioactive compounds (metabolite extract) from entomogenous fungi (BCEF) on experimental animal models of depression. Methods: The antidepressant effect of BCEF was examined on the acquired models of depression (rats and mice in forced swimming test) and unpredictable chronic stress mouse models. The behavior alterations were assayed by detecting the duration of immobility in forced swimming test. UV spectrophotometer analysis technique was used to detect the activity of superoxide dismutase (SOD), glutathione peroxidase (GSH-PX) and catalase (CAT) in mice brain mitochondria; and colorimetric method was used to detect the content of malondealdehyde (MDA), nitrogen oxide (NO) in rat brain cytoplasm and mitochondria. Results: BCEF (25, 50,100 mg/kg) could obviously shorten the immobility time in forced swimming mice and BCEF (50,100 mg/kg)could obviously shorten the immobility time in forced swimming rats. Both of them showed some extent of dose-effect relationship. BCEF (50, 100 mg/kg) could significantly inhibit the increase of MDA and NO content in brain mitochondria and cytoplasm in chronic unpredictable stress models. BCEF (25,50,100 mg/kg)could obviously enhance the activities of SOD and GSH-PX. BCEF (50 mg/kg) also enhances the activities of CAT. Conclusion: BCEF has antidepressant effects in depressed animal models. The anti-oxidation may be one of the important mechanisms.

  13. Modeling the toxicity of aromatic compounds to tetrahymena pyriformis: the response surface methodology with nonlinear methods.

    Science.gov (United States)

    Ren, Shijin

    2003-01-01

    Response surface models based on multiple linear regression had previously been developed for the toxicity of aromatic chemicals to Tetrahymena pyriformis. However, a nonlinear relationship between toxicity and one of the molecular descriptors in the response surface model was observed. In this study, response surface models were established using six nonlinear modeling methods to handle the nonlinearity exhibited in the aromatic chemicals data set. All models were validated using the method of cross-validation, and prediction accuracy was tested on an external data set. Results showed that response surface models based on locally weighted regression scatter plot smoothing (LOESS), multivariate adaptive regression splines (MARS), neural networks (NN), and projection pursuit regression (PPR) provided satisfactory power of model fitting and prediction and had similar applicabilities. The response surface models based on nonlinear methods were difficult to interpret and conservative in discriminating toxicity mechanisms.

  14. Application of inverse dispersion model for estimating volatile organic compounds emitted from the offshore industrial park

    Science.gov (United States)

    Tsai, M.; Lee, C.; Yu, H.

    2013-12-01

    In the last 20 years, the Yunlin offshore industrial park has significantly contributed to the economic development of Taiwan. Its annual production value has reached almost 12 % of Taiwan's GDP in 2012. The offshore industrial park also balanced development of urban and rural in areas. However, the offshore industrial park is considered the major source of air pollution to nearby counties, especially, the emission of Volatile Organic Compounds(VOCs). Studies have found that exposures to high level of some VOCs have caused adverse health effects on both human and ecosystem. Since both health and ecological effects of air pollution have been the subject of numerous studies in recent years, it is a critical issue in estimating VOCs emissions. Nowadays emission estimation techniques are usually used emissions factors in calculation. Because the methodology considered totality of equipment activities based on statistical assumptions, it would encounter great uncertainty between these coefficients. This study attempts to estimate VOCs emission of the Yunlin Offshore Industrial Park using an inverse atmospheric dispersion model. The inverse modeling approach will be applied to the combination of dispersion modeling result which input a given one-unit concentration and observations at air quality stations in Yunlin. The American Meteorological Society-Environmental Protection Agency Regulatory Model (AERMOD) is chosen as the tool for dispersion modeling in the study. Observed concentrations of VOCs are collected by the Taiwanese Environmental Protection Administration (TW EPA). In addition, the study also analyzes meteorological data including wind speed, wind direction, pressure and temperature etc. VOCs emission estimations from the inverse atmospheric dispersion model will be compared to the official statistics released by Yunlin Offshore Industrial Park. Comparison of estimated concentration from inverse dispersion modeling and official statistical concentrations will

  15. Primary Care Providers' Perceptions of and Experiences with an Integrated Healthcare Model

    Science.gov (United States)

    Westheimer, Joshua M.; Steinley-Bumgarner, Michelle; Brownson, Chris

    2008-01-01

    Objective and Participants: The authors examined the experiences of primary care providers participating in an integrated healthcare service between mental health and primary care in a university health center. In this program, behavioral health providers work collaboratively with primary care providers in the treatment of students. Participants…

  16. 75 FR 2562 - Publication of Model Notices for Health Care Continuation Coverage Provided Pursuant to the...

    Science.gov (United States)

    2010-01-15

    ... Benefits Security Administration Publication of Model Notices for Health Care Continuation Coverage... Administration, Department of Labor. ACTION: Notice of the Availability of the Model Health Care Continuation... document announces the availability of the model health care continuation coverage notices required by...

  17. 75 FR 26276 - Publication of Model Notices for Health Care Continuation Coverage Provided Pursuant to the...

    Science.gov (United States)

    2010-05-11

    ... Benefits Security Administration Publication of Model Notices for Health Care Continuation Coverage... Administration, Department of Labor. ACTION: Notice of the Availability of the Model Health Care Continuation... announces the availability of the model health care continuation coverage notices required by ARRA,...

  18. 75 FR 13595 - Publication of Model Notices for Health Care Continuation Coverage Provided Pursuant to the...

    Science.gov (United States)

    2010-03-22

    ... Benefits Security Administration Publication of Model Notices for Health Care Continuation Coverage... Administration, Department of Labor. ACTION: Notice of the availability of the Model Health Care Continuation... document announces the availability of the model health care continuation coverage notices required by...

  19. The EZ diffusion model provides a powerful test of simple empirical effects

    NARCIS (Netherlands)

    van Ravenzwaaij, Don; Donkin, Chris; Vandekerckhove, Joachim

    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

  20. 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.

  1. Heavy ion tracks in polycarbonate. Comparison with a heavy ion irradiated model compound (diphenyl carbonate)

    Science.gov (United States)

    Ferain, E.; Legras, R.

    1993-09-01

    The chemical modifications induced by energetic heavy ion irradiation of polycarbonate (PC) film are determined by GPC, HPLC, ESR, TGA, IR and UV spectrophotometry. The main results of the irradiation are creation of radicals, chain scission, cross-linking and appearance of new chemical groups in the main polymer chain. As far as the creation of new groups is concerned, they are determined by means of a model compound of PC: the diphenyl carbonate (DPC). The following compounds are identified after energetic heavy ion irradiation of DPC: salicylic acid, phenol, 4,4'-biphenol, 2,4'-biphenol, 2,2'-biphenol, 4-phenoxyphenol, 2-phenoxyphenol, phenyl ether, phenyl benzoate, phenyl salicylate, 2-phenylphenol and 2-phenoxyphenyl benzoate. A similarity between the heavy ion irradiation and a heat treatment has also been established with DPC. On the basis of these results, we try to give an explanation of the preferential attack along the tracks of the irradiated film. Also, an explanation of the well-known beneficial effect of an UV exposition of the irradiated film on the selectivity of this preferential chemical attack is suggested.

  2. Modeling sorption of neutral organic compound mixtures to simulated aquifer sorbents with pseudocompounds.

    Science.gov (United States)

    Joo, Jin Chul; Shackelford, Charles D; Reardon, Kenneth F

    2013-01-01

    The feasibility of the ideal adsorbed solution theory (IAST) in reducing the complexity associated with predicting the sorption behaviors of 12 neutral organic compounds (NOCs) contained in complex mixtures as a fewer number (four to six) of pseudocompounds (groups of compounds) to simulated aquifer sorbents was investigated. All sorption isotherms from individual- and multiple-pseudocompound systems were fit reasonably well ( ≥ 0.953) by the Freundlich sorption model over the range of aqueous concentrations evaluated (i.e., ≤200 μmol L). The presence and magnitude of mutual competition among pseudocompounds varied depending on the composition of the mixtures (i.e., concentrations and polarities of pseudocompounds) and the properties of sorbents (i.e., the fraction of organic carbon and the availability of hydrophilic specific sorption sites). Finally, comparisons between the IAST-based predictions with individual-pseudocompound sorption parameters and experimentally measured data revealed that the accuracy in predicting the sorption behaviors of several NOCs in terms of a fewer number of pseudocompounds decreased with increasing deviations from the assumption of equal and ideal competition in the IAST (i.e., differential availability of sorption sites and nonideal competitions among pseudocompounds).

  3. Compound nucleus formation probability PCN defined within the dynamical cluster-decay model

    Science.gov (United States)

    Chopra, Sahila; Kaur, Arshdeep; Gupta, Raj K.

    2015-01-01

    With in the dynamical cluster-decay model (DCM), the compound nucleus fusion/ formation probability PCN is defined for the first time, and its variation with CN excitation energy E* and fissility parameter χ is studied. In DCM, the (total) fusion cross section σfusion is sum of the compound nucleus (CN) and noncompound nucleus (nCN) decay processes, each calculated as the dynamical fragmentation process. The CN cross section σCN is constituted of the evaporation residues (ER) and fusion-fission (ff), including the intermediate mass fragments (IMFs), each calculated for all contributing decay fragments (A1, A2) in terms of their formation and barrier penetration probabilities P0 and P. The nCN cross section σnCN is determined as the quasi-fission (qf) process where P0=1 and P is calculated for the entrance channel nuclei. The calculations are presented for six different target-projectile combinations of CN mass A~100 to superheavy, at various different center-of-mass energies with effects of deformations and orientations of nuclei included in it. Interesting results are that the PCN=1 for complete fusion, but PCN <1 or ≪1 due to the nCN conribution, depending strongly on both E* and χ.

  4. Compound nucleus formation probability PCN defined within the dynamical cluster-decay model

    Directory of Open Access Journals (Sweden)

    Chopra Sahila

    2015-01-01

    Full Text Available With in the dynamical cluster-decay model (DCM, the compound nucleus fusion/ formation probability PCN is defined for the first time, and its variation with CN excitation energy E* and fissility parameter χ is studied. In DCM, the (total fusion cross section σfusion is sum of the compound nucleus (CN and noncompound nucleus (nCN decay processes, each calculated as the dynamical fragmentation process. The CN cross section σCN is constituted of the evaporation residues (ER and fusion-fission (ff, including the intermediate mass fragments (IMFs, each calculated for all contributing decay fragments (A1, A2 in terms of their formation and barrier penetration probabilities P0 and P. The nCN cross section σnCN is determined as the quasi-fission (qf process where P0=1 and P is calculated for the entrance channel nuclei. The calculations are presented for six different target-projectile combinations of CN mass A~100 to superheavy, at various different center-of-mass energies with effects of deformations and orientations of nuclei included in it. Interesting results are that the PCN=1 for complete fusion, but PCN <1 or ≪1 due to the nCN conribution, depending strongly on both E* and χ.

  5. 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.

  6. 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.

  7. Modeling specific heat and entropy change in La(Fe-Mn-Si)13-H compounds

    Science.gov (United States)

    Piazzi, Marco; Bennati, Cecilia; Curcio, Carmen; Kuepferling, Michaela; Basso, Vittorio

    2016-02-01

    In this paper we model the magnetocaloric effect of LaFexMnySiz-H1.65 compound (x + y + z = 13), a system showing a transition temperature finely tunable around room temperature by Mn substitution. The thermodynamic model takes into account the coupling between magnetism and specific volume as introduced by Bean and Rodbell. We find a good qualitative agreement between experimental and modeled entropy change - Δs(H , T). The main result is that the magnetoelastic coupling drives the phase transition of the system, changing it from second to first order by varying a model parameter η. It is also responsible for a decrease of - Δs at the transition, due to a small lattice contribution to the entropy counteracting the effect of the magnetic one. The role of Mn is reflected exclusively in a decrease of the strength of the exchange interaction, while the value of the coefficient β, responsible for the coupling between volume and exchange energy, is independent on the Mn content and it appears to be an intrinsic property of the La(Fe-Si)13 structure.

  8. 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

  9. Use of computational modeling approaches in studying the binding interactions of compounds with human estrogen receptors.

    Science.gov (United States)

    Wang, Pan; Dang, Li; Zhu, Bao-Ting

    2016-01-01

    Estrogens have a whole host of physiological functions in many human organs and systems, including the reproductive, cardiovascular, and central nervous systems. Many naturally-occurring compounds with estrogenic or antiestrogenic activity are present in our environment and food sources. Synthetic estrogens and antiestrogens are also important therapeutic agents. At the molecular level, estrogen receptors (ERs) mediate most of the well-known actions of estrogens. Given recent advances in computational modeling tools, it is now highly practical to use these tools to study the interaction of human ERs with various types of ligands. There are two common categories of modeling techniques: one is the quantitative structure activity relationship (QSAR) analysis, which uses the structural information of the interacting ligands to predict the binding site properties of a macromolecule, and the other one is molecular docking-based computational analysis, which uses the 3-dimensional structural information of both the ligands and the receptor to predict the binding interaction. In this review, we discuss recent results that employed these and other related computational modeling approaches to characterize the binding interaction of various estrogens and antiestrogens with the human ERs. These examples clearly demonstrate that the computational modeling approaches, when used in combination with other experimental methods, are powerful tools that can precisely predict the binding interaction of various estrogenic ligands and their derivatives with the human ERs.

  10. QSAR classification models for the screening of the endocrine-disrupting activity of perfluorinated compounds.

    Science.gov (United States)

    Kovarich, S; Papa, E; Li, J; Gramatica, P

    2012-01-01

    Perfluorinated compounds (PFCs) are a class of emerging pollutants still widely used in different materials as non-adhesives, waterproof fabrics, fire-fighting foams, etc. Their toxic effects include potential for endocrine-disrupting activity, but the amount of experimental data available for these pollutants is limited. The use of predictive strategies such as quantitative structure-activity relationships (QSARs) is recommended under the REACH regulation, to fill data gaps and to screen and prioritize chemicals for further experimentation, with a consequent reduction of costs and number of tested animals. In this study, local classification models for PFCs were developed to predict their T4-TTR (thyroxin-transthyretin) competing potency. The best models were selected by maximizing the sensitivity and external predictive ability. These models, characterized by robustness, good predictive power and a defined applicability domain, were applied to predict the activity of 33 other PFCs of environmental concern. Finally, classification models recently published by our research group for T4-TTR binding of brominated flame retardants and for estrogenic and anti-androgenic activity were applied to the studied perfluorinated chemicals to compare results and to further evaluate the potential for these PFCs to cause endocrine disruption.

  11. Structural basis for the enhanced stability of protein model compounds and peptide backbone unit in ammonium ionic liquids.

    Science.gov (United States)

    Vasantha, T; Attri, Pankaj; Venkatesu, Pannuru; Devi, R S Rama

    2012-10-04

    Protein folding/unfolding is a fascinating study in the presence of cosolvents, which protect/disrupt the native structure of protein, respectively. The structure and stability of proteins and their functional groups may be modulated by the addition of cosolvents. Ionic liquids (ILs) are finding a vast array of applications as novel cosolvents for a wide variety of biochemical processes that include protein folding. Here, the systematic and quantitative apparent transfer free energies (ΔG'(tr)) of protein model compounds from water to ILs through solubility measurements as a function of IL concentration at 25 °C have been exploited to quantify and interpret biomolecular interactions between model compounds of glycine peptides (GPs) with ammonium based ILs. The investigated aqueous systems consist of zwitterionic glycine peptides: glycine (Gly), diglycine (Gly(2)), triglycine (Gly(3)), tetraglycine (Gly(4)), and cyclic glycylglycine (c(GG)) in the presence of six ILs such as diethylammonium acetate (DEAA), diethylammonium hydrogen sulfate (DEAS), triethylammonium acetate (TEAA), triethylammonium hydrogen sulfate (TEAS), triethylammonium dihydrogen phosphate (TEAP), and trimethylammonium acetate (TMAA). We have observed positive values of ΔG'(tr) for GPs from water to ILs, indicating that interactions between ILs and GPs are unfavorable, which leads to stabilization of the structure of model protein compounds. Moreover, our experimental data ΔG'(tr) is used to obtain transfer free energies (Δg'(tr)) of the peptide backbone unit (or glycyl unit) (-CH(2)C═ONH-), which is the most numerous group in globular proteins, from water to IL solutions. To obtain the mechanism events of the ILs' role in enhancing the stability of the model compounds, we have further obtained m-values for GPs from solubility limits. These results explicitly elucidate that all alkyl ammonium ILs act as stabilizers for model compounds through the exclusion of ILs from model compounds of

  12. 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.

  13. Debaryomyces hansenii strains differ in their production of flavor compounds in a cheese-surface model

    DEFF Research Database (Denmark)

    Gori, Klaus; Sørensen, Louise Marie; Petersen, Mikael Agerlin;

    2012-01-01

    higher than their sensory threshold values, and thus seemed more important than alcohols for cheese flavor. These results show that D. hansenii strainsmay have potential to be applied as cultures for increasing the nutty/malty flavor of cheese due to their production of aldehydes. However, due to large...... strain variations, production of flavor compounds has to be taken into consideration for selection of D. hansenii strains as starter cultures for cheese production.......Flavor production among12 strains of Debaryomyces hansenii when grown on a simple cheese model mimicking a cheese surface was investigated by dynamic headspace sampling followed by gas chromatography-mass spectrometry. The present study confirmed that D. hansenii possess the ability to produce...

  14. Thermodynamics and dynamical properties of the KH2PO4 type ferroelectric compounds. A unified model

    Directory of Open Access Journals (Sweden)

    R.R. Levitskii

    2009-01-01

    Full Text Available Within the framework of the proposed unified proton ordering model for the ferroelectric compounds of the KH2PO4 family, in the four-particle cluster approximation for the short-range interactions and mean field approximation for the long-range interactions, we calculate thermodynamic and longitudinal dynamic characteristics of the KD2PO4 type ferroelectrics and ND4D2PO4 type antiferroelectrics. Calculations for partially deuterated K(H1-xDx2PO4 type ferroelectrics and N(H1-xDx4(H1-xDx2PO4 type antiferroelectrics are performed within the mean crystal approximation. It is shown that at the proper choice of the theory parameters, a good quantitative description of experimental data for the KH2PO4 family crystals is obtained.

  15. Covalent grafting of carbon nanotubes with a biomimetic heme model compound to enhance oxygen reduction reactions.

    Science.gov (United States)

    Wei, Ping-Jie; Yu, Guo-Qiang; Naruta, Yoshinori; Liu, Jin-Gang

    2014-06-23

    The oxygen reduction reaction (ORR) is one of the most important reactions in both life processes and energy conversion systems. The replacement of noble-metal Pt-based ORR electrocatalysts by nonprecious-metal catalysts is crucial for the large-scale commercialization of automotive fuel cells. Inspired by the mechanisms of dioxygen activation by metalloenzymes, herein we report a structurally well-defined, bio-inspired ORR catalyst that consists of a biomimetic model compound-an axial imidazole-coordinated porphyrin-covalently attached to multiwalled carbon nanotubes. Without pyrolysis, this bio-inspired electrocatalyst demonstrates superior ORR activity and stability compared to those of the state-of-the-art Pt/C catalyst in both acidic and alkaline solutions, thus making it a promising alternative as an ORR electrocatalyst for application in fuel-cell technology.

  16. Inconsistencies with the single-impurity Anderson model in photoelectron spectra of cerium heavy fermion compounds

    Energy Technology Data Exchange (ETDEWEB)

    Joyce, J.J.; Arko, A.J.; Lawrence, J.; Canfield, P.C.; Fisk, Z.; Bartlett, R.J.; Thompson, J.D.; Smith, J.L. (Los Alamos National Lab., NM (United States))

    1992-04-03

    A series of cerium heavy fermion compounds have been studied in order to check for the systematics with T{sub K} and the temperature dependence of the Kondo resonance predicted by the Kondo model. Neither the systematics nor the temperature dependence is found, the latter primarily determined from a detailed study in CeSi{sub 2}. The qualitative shapes of the features at E{sub F} remain nearly constant irrespectively of T{sub K}, while all the temperature dependence can be explained as resulting from phonon broadening of core-like states as well as Fermi function broadening. In addition, if the d electron contribution to the spectra is subtracted, one obtains a symmetric, lorentzian line shape for the ''main'' 4f peak. (orig.).

  17. Preparation and properties of dough-modeling compound/fly ash/reclaim powder composites

    Energy Technology Data Exchange (ETDEWEB)

    Wu, W.L. [Qiqihar University, Qiqihar (China)

    2007-12-15

    A novel composite was prepared with reclaim powder (RP) matrix, dough-modeling compound (DMC) reinforcement and fly ash (FA) filler in this article. The compatibility and crosslinking construction of the FA/RP composites were respectively, studied by the polarizing microscope and IR, the optimal formulation and experimental process were determined by measuring the mechanical properties such as shore A hardness, tensile strength, elongation at break, wear resistance and the thermal stability. The results showed that DMC/FA/RP composites exhibited extremely high mechanical and thermal properties when the mass ratio of the DMC/FA/RP composites was 45/25/100, and the cure condition is at 145 {sup o}C for 30 min under 9 MPa.

  18. 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

  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

    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

  20. Computational modeling of serum-binding proteins and clearance in extrapolations across life stages and species for endocrine active compounds.

    Science.gov (United States)

    Teeguarden, Justin G; Barton, Hugh A

    2004-06-01

    One measure of the potency of compounds that lead to the effects through ligand-dependent gene transcription is the relative affinity for the critical receptor. Endocrine active compounds that are presumed to act principally through binding to the estrogen receptor (e.g., estradiol, genistein, bisphenol A, and octylphenol) comprise one class of such compounds. For making simple comparisons, receptor-binding affinity has been equated to in vivo potency, which consequently defines the dose-response characteristics for the compound. Direct extrapolation of in vitro estimated affinities to the corresponding in vivo system and to specific species or life stages (e.g., neonatal, pregnancy) can be misleading. Accurate comparison of the potency of endocrine active compounds requires characterization of biochemical and pharmacokinetic factors that affect their free concentration. Quantitative in vitro and in vivo models were developed for integrating pharmacokinetics factors (e.g., serum protein and receptor-binding affinities, clearance) that affect potency. Data for parameterizing these models for several estrogenic compounds were evaluated and the models exercised. While simulations of adult human or rat sera were generally successful, difficulties in describing early life stages were identified. Exogenous compounds were predicted to be largely ineffective at competing estradiol off serum-binding proteins, suggesting this was unlikely to be physiologically significant. Discrepancies were identified between relative potencies based upon modeling in vitro receptor-binding activity versus in vivo activity in the presence of clearance and serum-binding proteins. The examples illustrate the utility of this approach for integrating available experimental data from in vitro and in vivo studies to estimate the relative potency of these compounds.

  1. Pharmacological characterisation of anti-inflammatory compounds in acute and chronic mouse models of cigarette smoke-induced inflammation

    Directory of Open Access Journals (Sweden)

    Mok Joanie

    2010-09-01

    Full Text Available Abstract Background Candidate compounds being developed to treat chronic obstructive pulmonary disease are typically assessed using either acute or chronic mouse smoking models; however, in both systems compounds have almost always been administered prophylactically. Our aim was to determine whether the prophylactic effects of reference anti-inflammatory compounds in acute mouse smoking models reflected their therapeutic effects in (more clinically relevant chronic systems. Methods To do this, we started by examining the type of inflammatory cell infiltrate which occurred after acute (3 days or chronic (12 weeks cigarette smoke exposure (CSE using female, C57BL/6 mice (n = 7-10. To compare the effects of anti-inflammatory compounds in these models, mice were exposed to either 3 days of CSE concomitant with compound dosing or 14 weeks of CSE with dosing beginning after week 12. Budesonide (1 mg kg-1; i.n., q.d., roflumilast (3 mg kg-1; p.o., q.d. and fluvastatin (2 mg kg-1; p.o., b.i.d. were dosed 1 h before (and 5 h after for fluvastatin CSE. These dose levels were selected because they have previously been shown to be efficacious in mouse models of lung inflammation. Bronchoalveolar lavage fluid (BALF leukocyte number was the primary endpoint in both models as this is also a primary endpoint in early clinical studies. Results To start, we confirmed that the inflammatory phenotypes were different after acute (3 days versus chronic (12 weeks CSE. The inflammation in the acute systems was predominantly neutrophilic, while in the more chronic CSE systems BALF neutrophils (PMNs, macrophage and lymphocyte numbers were all increased (p Conclusions These results demonstrate that the acute, prophylactic systems can be used to identify compounds with therapeutic potential, but may not predict a compound's efficacy in chronic smoke exposure models.

  2. From Omics to Drug Metabolism and High Content Screen of Natural Product in Zebrafish: A New Model for Discovery of Neuroactive Compound

    Directory of Open Access Journals (Sweden)

    Ming Wai Hung

    2012-01-01

    Full Text Available The zebrafish (Danio rerio has recently become a common model in the fields of genetics, environmental science, toxicology, and especially drug screening. Zebrafish has emerged as a biomedically relevant model for in vivo high content drug screening and the simultaneous determination of multiple efficacy parameters, including behaviour, selectivity, and toxicity in the content of the whole organism. A zebrafish behavioural assay has been demonstrated as a novel, rapid, and high-throughput approach to the discovery of neuroactive, psychoactive, and memory-modulating compounds. Recent studies found a functional similarity of drug metabolism systems in zebrafish and mammals, providing a clue with why some compounds are active in zebrafish in vivo but not in vitro, as well as providing grounds for the rationales supporting the use of a zebrafish screen to identify prodrugs. Here, we discuss the advantages of the zebrafish model for evaluating drug metabolism and the mode of pharmacological action with the emerging omics approaches. Why this model is suitable for identifying lead compounds from natural products for therapy of disorders with multifactorial etiopathogenesis and imbalance of angiogenesis, such as Parkinson's disease, epilepsy, cardiotoxicity, cerebral hemorrhage, dyslipidemia, and hyperlipidemia, is addressed.

  3. Perspectives on Zebrafish Models of Hallucinogenic Drugs and Related Psychotropic Compounds

    Science.gov (United States)

    2013-01-01

    Among different classes of psychotropic drugs, hallucinogenic agents exert one of the most prominent effects on human and animal behaviors, markedly altering sensory, motor, affective, and cognitive responses. The growing clinical and preclinical interest in psychedelic, dissociative, and deliriant hallucinogens necessitates novel translational, sensitive, and high-throughput in vivo models and screens. Primate and rodent models have been traditionally used to study cellular mechanisms and neural circuits of hallucinogenic drugs’ action. The utility of zebrafish (Danio rerio) in neuroscience research is rapidly growing due to their high physiological and genetic homology to humans, ease of genetic manipulation, robust behaviors, and cost effectiveness. Possessing a fully characterized genome, both adult and larval zebrafish are currently widely used for in vivo screening of various psychotropic compounds, including hallucinogens and related drugs. Recognizing the growing importance of hallucinogens in biological psychiatry, here we discuss hallucinogenic-induced phenotypes in zebrafish and evaluate their potential as efficient preclinical models of drug-induced states in humans. PMID:23883191

  4. Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs

    Science.gov (United States)

    Albe, Karsten; Nordlund, Kai; Nord, Janne; Kuronen, Antti

    2002-07-01

    An analytical bond-order potential for GaAs is presented, that allows one to model a wide range of properties of GaAs compound structures, as well as the pure phases of gallium and arsenide, including nonequilibrium configurations. The functional form is based on the bond-order scheme as devised by Abell-Tersoff and Brenner, while a systematic fitting scheme starting from the Pauling relation is used for determining all adjustable parameters. Reference data were taken from experiments if available, or computed by self-consistent total-energy calculations within the local density-functional theory otherwise. For fitting the parameters, only structural data of the metallic phases of gallium and arsenide as well as those of different GaAs phases were used. A number of tests on point defect properties, surface properties, and melting behavior have been performed afterward in order to validate the accuracy and transferability of the potential model, but were not part of the fitting procedure. While point defect properties and surfaces with low As content are found to be in good agreement with literature data, the description of As-rich surface reconstructions is not satisfactory. In the case of molten GaAs we find support for a structural model based on experiment that indicates a polymerized arsenic phase in the melt.

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

    Science.gov (United States)

    Wöhrnschimmel, H.; Magaña, M.; Stahel, W. A.; Blanco, S.; Acuña, S.; Pérez, J. M.; González, S.; Gutiérrez, V.; Wakamatsu, S.; Cárdenas, B.

    2010-09-01

    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.

  6. 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.

  7. Model HULIS compounds in nanoaerosol clusters – investigations of surface tension and aggregate formation using molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    T. Hede

    2011-07-01

    Full Text Available Cloud condensation nuclei act as cores for water vapour condensation, and their composition and chemical properties may enhance or depress the ability for droplet growth. In this study we use molecular dynamics simulations to show that model humic-like substances (HULIS in systems containing 10 000 water molecules mimic experimental data well referring to reduction of surface tension. The model HULIS compounds investigated in this study are cis-pinonic acid (CPA, pinic acid (PAD and pinonaldehyde (PAL. The structural properties examined show the ability for the model HULIS compounds to aggregate inside the nanoaerosol clusters.

  8. Structure and modeling of the network of two-Chinese-character compound words in the Japanese language

    CERN Document Server

    Yamamoto, Ken

    2014-01-01

    This paper proposes a numerical model of the network of two-Chinese-character compound words (two-character network, for short). In this network, a Chinese character is a node and a two-Chinese-character compound word links two nodes. The basic framework of the model is that an important character gets many edges. As the importance of a character, we use the frequency of each character appearing in publications. The direction of edge is given according to a random number assigned to nodes. The network generated by the model is small-world and scale-free, and reproduces statistical properties in the actual two-character network quantitatively.

  9. Structure and modeling of the network of two-Chinese-character compound words in the Japanese language

    Science.gov (United States)

    Yamamoto, Ken; Yamazaki, Yoshihiro

    2014-10-01

    This paper proposes a numerical model of the network of two-Chinese-character compound words (two-character network, for short). In this network, a Chinese character is a node and a two-Chinese-character compound word links two nodes. The basic framework of the model is that an important character gets many edges. As the importance of a character, we use the frequency of each character appearing in publications. The direction of edge is given according to a random number assigned to nodes. The network generated by the model is small-world and scale-free, and reproduces statistical properties in the actual two-character network quantitatively.

  10. Simplified three-dimensional model provides anatomical insights in lizards' caudal autotomy as printed illustration

    Directory of Open Access Journals (Sweden)

    JOANA D.C.G. DE AMORIM

    2015-03-01

    Full Text Available Lizards' caudal autotomy is a complex and vastly employed antipredator mechanism, with thorough anatomic adaptations involved. Due to its diminished size and intricate structures, vertebral anatomy is hard to be clearly conveyed to students and researchers of other areas. Three-dimensional models are prodigious tools in unveiling anatomical nuances. Some of the techniques used to create them can produce irregular and complicated forms, which despite being very accurate, lack didactical uniformity and simplicity. Since both are considered fundamental characteristics for comprehension, a simplified model could be the key to improve learning. The model here presented depicts the caudal osteology of Tropidurus itambere, and was designed to be concise, in order to be easily assimilated, yet complete, not to compromise the informative aspect. The creation process requires only basic skills in manipulating polygons in 3D modeling softwares, in addition to the appropriate knowledge of the structure to be modeled. As reference for the modeling, we used microscopic observation and a photograph database of the caudal structures. This way, no advanced laboratory equipment was needed and all biological materials were preserved for future research. Therefore, we propose a wider usage of simplified 3D models both in the classroom and as illustrations for scientific publications.

  11. Clinical Scholar Model: providing excellence in clinical supervision of nursing students.

    Science.gov (United States)

    Preheim, Gayle; Casey, Kathy; Krugman, Mary

    2006-01-01

    The Clinical Scholar Model (CSM) is a practice-education partnership focused on improving the outcomes of clinical nursing education by bridging the academic and service settings. An expert clinical nurse serves as a clinical scholar (CS) to coordinate, supervise, and evaluate the clinical education of nursing students in collaboration with school of nursing faculty. This article describes the model's evolution, how the model is differentiated from traditional clinical instruction roles and responsibilities, and the benefits to the collaborating clinical agency and school of nursing.

  12. Polybenzimidazole compounds

    Science.gov (United States)

    Klaehn, John R.; Peterson, Eric S.; Wertsching, Alan K.; Orme, Christopher J.; Luther, Thomas A.; Jones, Michael G.

    2010-08-10

    A PBI compound that includes imidazole nitrogens, at least a portion of which are substituted with an organic-inorganic hybrid moiety. At least 85% of the imidazole nitrogens may be substituted. The organic-inorganic hybrid moiety may be an organosilane moiety, for example, (R)Me.sub.2SiCH.sub.2--, where R is selected from among methyl, phenyl, vinyl, and allyl. The PBI compound may exhibit similar thermal properties in comparison to the unsubstituted PBI. The PBI compound may exhibit a solubility in an organic solvent greater than the solubility of the unsubstituted PBI. The PBI compound may be included in separatory media. A substituted PBI synthesis method may include providing a parent PBI in a less than 5 wt % solvent solution. Substituting may occur at about room temperature and/or at about atmospheric pressure. Substituting may use at least five equivalents in relation to the imidazole nitrogens to be substituted or, preferably, about fifteen equivalents.

  13. 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...

  14. 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

  15. ERK activation by the polyphenols fisetin and resveratrol provides neuroprotection in multiple models of Huntington's disease

    National Research Council Canada - National Science Library

    Maher, Pamela; Dargusch, Richard; Bodai, Laszlo; Gerard, Paul E; Purcell, Judith M; Marsh, J Lawrence

    2011-01-01

    .... To test the hypothesis that pharmaceutical activation of ERK might be protective for HD, a polyphenol, fisetin, which was previously shown to activate the Ras-ERK cascade, was tested in three different models of HD...

  16. Sea-ice extent provides a limited metric of model performance

    Directory of Open Access Journals (Sweden)

    D. Notz

    2013-06-01

    Full Text Available We examine the common practice of using sea-ice extent as the primary metric to evaluate modeled sea-ice coverage. Based on this analysis, we recommend a possible best practice for model evaluation. We find that for Arctic summer sea ice, model biases in sea-ice extent can be qualitatively different compared to biases in the geophysically more meaningful sea-ice area. These differences come about by a different frequency distribution of high-concentration sea-ice: while in summer about half of the CMIP5 models and satellite retrievals based on the Bootstrap and the ASI algorithm show a compact ice cover with large areas of high concentration sea ice, the other half of the CMIP5 models and satellite retrievals based on the NASA Team algorithm show a loose ice cover. The different behaviour of the CMIP5 models can be explained by their different distribution of excess heat between lateral melt and sea-ice thinning. Differences in grid geometry and round-off errors during interpolation only have a minor impact on the different biases in sea-ice extent and sea-ice area. Because of regional cancellation of biases in the integrative measures sea-ice extent and sea-ice area, these measures show little correlation with the more meaningful mean absolute bias in sea-ice concentration. Comparing the uncertainty arising directly from the satellite retrievals with those that arise from internal variability, we find that the latter by far dominates the uncertainty estimate for trends in sea-ice extent and area: much of the differences between modeled and observed trends can simply be explained by internal variability. Only for the absolute value of sea-ice area, differences between observations and models are so large that they cannot be explained by either observational uncertainty nor internal variability.

  17. A curved multi-component aerosol hygroscopicity model framework: Part 1 – Inorganic compounds

    Directory of Open Access Journals (Sweden)

    D. O. Topping

    2005-01-01

    Full Text Available A thermodynamic modelling framework to predict the equilibrium behaviour of mixed inorganic salt aerosols is developed, and then coupled with a technique for finding a solution to the Kohler equation in order to create a diameter dependent hygroscopic aerosol model (Aerosol Diameter Dependent Equilibrium Model – ADDEM. The model described here provides a robust and accurate inorganic basis using a mole fraction based activity coefficient model and adjusted energies of formation for treating solid precipitation. The model framework can accommodate organic components, though this added complexity is considered in a companion paper, this paper describes the development of the modelling architecture to be used and predictions of an inorganic model alone. The modelling framework has been developed to flexibly use a combination of mixing rules and other potentially more accurate techniques where available to calculate the water content. Comparisons with other state-of-the-art general equilibrium models and experimental data are presented and show excellent agreement. The Kelvin effect can be considered in this scheme using a variety of surface tension models. Comparison of predicted diameter dependent phenomena, such as the increased relative humidity for onset of deliquescence with decreasing diameter, with another diameter dependent model is very good despite the different approach used. The model is subject to various sensitivities. For the inorganic systems studied here, the model is sensitive to choice of surface tension scheme used, which decreases for larger aerosol. Large sensitivities are found for the value of dry density used. It is thus likely that the history of the aerosol studied in a hygroscopic tandem differential mobility analyser (HTDMA, specifically the nature of the drying process that will influence the final crystalline form, will create systematic uncertainties upon comparisons with theoretical predictions. However, the

  18. Oxygen distribution in tumors: A qualitative analysis and modeling study providing a novel Monte Carlo approach

    Energy Technology Data Exchange (ETDEWEB)

    Lagerlöf, Jakob H., E-mail: Jakob@radfys.gu.se [Department of Radiation Physics, Göteborg University, Göteborg 41345 (Sweden); Kindblom, Jon [Department of Oncology, Sahlgrenska University Hospital, Göteborg 41345 (Sweden); Bernhardt, Peter [Department of Radiation Physics, Göteborg University, Göteborg 41345, Sweden and Department of Nuclear Medicine, Sahlgrenska University Hospital, Göteborg 41345 (Sweden)

    2014-09-15

    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{sub 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{sub 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{sub 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{sub 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

  19. Modeling the Detection of Organic and Inorganic Compounds Using Iodide-Based Chemical Ionization.

    Science.gov (United States)

    Iyer, Siddharth; Lopez-Hilfiker, Felipe; Lee, Ben H; Thornton, Joel A; Kurtén, Theo

    2016-02-04

    Iodide-based chemical ionization mass spectrometry (CIMS) has been used to detect and measure concentrations of several atmospherically relevant organic and inorganic compounds. The significant electronegativity of iodide and the strong acidity of hydroiodic acid makes electron transfer and proton abstraction essentially negligible, and the soft nature of the adduct formation ionization technique reduces the chances of sample fragmentation. In addition, iodide has a large negative mass defect, which, when combined with the high resolving power of a high resolution time-of-flight chemical ionization mass spectrometer (HR-ToF-CIMS), provides good selectivity. In this work, we use quantum chemical methods to calculate the binding energies, enthalpies and free energies for clusters of an iodide ion with a number of atmospherically relevant organic and inorganic compounds. Systematic configurational sampling of the free molecules and clusters was carried out at the B3LYP/6-31G* level, followed by subsequent calculations at the PBE/SDD and DLPNO-CCSD(T)/def2-QZVPP//PBE/aug-cc-pVTZ-PP levels. The binding energies, enthalpies, and free energies thus obtained were then compared to the iodide-based University of Washington HR-ToF-CIMS (UW-CIMS) instrument sensitivities for these molecules. We observed a reasonably linear relationship between the cluster binding enthalpies and logarithmic instrument sensitivities already at the PBE/SDD level, which indicates that relatively simple quantum chemical methods can predict the sensitivity of an iodide-based CIMS instrument toward most molecules. However, higher level calculations were needed to treat some outlier molecules, most notably oxalic acid and methylerythritol. Our calculations also corroborated the recent experimental findings that the molecules that the UW-CIMS detects at maximum sensitivity usually have binding enthalpies to iodide which are higher than about 26 kcal/mol, depending slightly on the level of theory.

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

    Science.gov (United States)

    Bonifacio, H. F.; Rotz, C. A.; Hafner, S. D.; Montes, F.; Cohen, M.; Mitloehner, F. M.

    2017-03-01

    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 such as those from dairy farms. A process-based model for predicting VOC emissions from silage was developed and incorporated into the Integrated Farm System Model (IFSM, v. 4.3), a whole-farm simulation of crop, dairy, and beef production systems. The performance of the IFSM silage VOC emission model 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 studies, the model performed well in simulating ethanol emission from CSP, TMR, and LCS; its lower performance for SB could be attributed to possible changes in face conditions of SB after silage removal that are not represented in the current model. For methanol emission, lack of experimental data for refinement likely caused the underprediction for CSP and SB whereas the overprediction observed for TMR can be explained as uncertainty in measurements. Despite these limitations, the model is a valuable tool for comparing silage management options and evaluating their relative effects on the overall performance, economics, and environmental impacts of farm production. As a component of IFSM, the silage VOC emission model was used to simulate a representative dairy farm in central California. The simulation showed most silage VOC emissions were from feed lying in feed lanes and not from the exposed face of silage storages. This suggests that mitigation efforts, particularly in areas prone to ozone non-attainment status, should focus on reducing emissions during feeding. For

  1. 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

    INTRODUCTION Emission sources of volatile organic compounds (VOCs) are numerous and widespread in both indoor and outdoor environments. Concentrations of VOCs indoors typically exceed outdoor levels, and most people spend nearly 90% of their time indoors. Thus, indoor sources generally contribute the majority of VOC exposures for most people. VOC exposure has been associated with a wide range of acute and chronic health effects; for example, asthma, respiratory diseases, liver and kidney dysfunction, neurologic impairment, and cancer. Although exposures to most VOCs for most persons fall below health-based guidelines, and long-term trends show decreases in ambient emissions and concentrations, a subset of individuals experience much higher exposures that exceed guidelines. Thus, exposure to VOCs remains an important environmental health concern. The present understanding of VOC exposures is incomplete. With the exception of a few compounds, concentration and especially exposure data are limited; and like other environmental data, VOC exposure data can show multiple modes, low and high extreme values, and sometimes a large portion of data below method detection limits (MDLs). Field data also show considerable spatial or interpersonal variability, and although evidence is limited, temporal variability seems high. These characteristics can complicate modeling and other analyses aimed at risk assessment, policy actions, and exposure management. In addition to these analytic and statistical issues, exposure typically occurs as a mixture, and mixture components may interact or jointly contribute to adverse effects. However most pollutant regulations, guidelines, and studies remain focused on single compounds, and thus may underestimate cumulative exposures and risks arising from coexposures. In addition, the composition of VOC mixtures has not been thoroughly investigated, and mixture components show varying and complex dependencies. Finally, although many factors are

  2. Retention models for ionizable compounds in reversed-phase liquid chromatography: effect of variation of mobile phase composition and temperature.

    Science.gov (United States)

    Rosés, Martí; Subirats, Xavier; Bosch, Elisabeth

    2009-03-06

    General models in reversed-phase liquid chromatography that have been extended to relate retention of ionizable compounds to mobile phase composition, pH and/or temperature are reviewed. In particular, the fundamentals and applications of the solvation parameter model, the polarity parameter model and several classical models based on empirical equations are presented and compared. A main parameter in all these models is the degree of ionization of the acid-base compound, which depends on both the pH of the mobile phase and the acid-base constant of the compound. Thus, on one hand, the different procedures for pH measurement in the mobile phase and their influence on the performance of the models are outlined. On the other hand, equations that relate the variation of the pH of the buffer and the pK(a) of the compound with the mobile phase composition and/or temperature are reviewed and their applicability to the retention models critically discussed.

  3. 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.

  4. Flatworm models in pharmacological research: the importance of compound stability testing.

    Science.gov (United States)

    Stalmans, Sofie; Willems, Maxime; Adriaens, Els; Remon, Jean-Paul; D'Hondt, Matthias; De Spiegeleer, Bart

    2014-10-01

    Flatworms possess adult pluripotent stem cells, which make them extraordinary experimental model organisms to assess in vivo the undesirable effects of substances on stem cells. Currently, quality practices, implying evaluation of the stability of the test compound under the proposed experimental conditions, are uncommon in this research field. Nevertheless, performing a stability study during the rational design of in vivo assay protocols will result in more reliable assay results. To illustrate the influence of the stability of the test substance on the final experimental outcome, we performed a short-term International Conference on Harmonization (ICH)-based stability study of cyclophosphamide in the culture medium, to which a marine flatworm model Macrostomum lignano is exposed. Using a validated U(H)PLC method, it was demonstrated that the cyclophosphamide concentration in the culture medium at 20°C is lowered to 80% of the initial concentration after 21days. The multiwell plates, flatworms and diatoms, as well as light exposure, did not influence significantly the cyclophosphamide concentration in the medium. The results of the stability study have practical implications on the experimental set-up of the carcinogenicity assay like the frequency of medium renewal. This case study demonstrates the benefits of applying appropriate quality guidelines already during fundamental research increasing the credibility of the results.

  5. A Multiphase Approach to the Modeling of Porous Media Contamination by Organic Compounds: 1. Equation Development

    Science.gov (United States)

    Abriola, Linda M.; Pinder, George F.

    1985-01-01

    A multiphase approach to the modeling of aquifer contamination by organic compounds is developed. This approach makes it possible to describe the simultaneous transport of a chemical contaminant in three physical forms: as a nonaqueous phase, as a soluble component of an aqueous phase, and as a mobile fraction of a gas phase. The contaminant may be composed of, at most, two distinct components, one of which may be volatile and slightly water soluble and the other of which is both nonvolatile and insoluble in water. Equations which describe this complex system are derived from basic conservation of mass principles by the application of volume averaging techniques and the incorporation of various constitutive relations and approximations. Effects of matrix and fluid compressibilities, gravity, phase composition, interphase mass exchange, capillarity, diffusion, and dispersion are all considered. The resulting mathematical model consists of a system of three nonlinear partial differential equations subject to two equilibrium constraints. These equations relate five unknowns: two capillary pressures and three mass fractions.

  6. Internal pilots for a class of linear mixed models with Gaussian and compound symmetric data.

    Science.gov (United States)

    Gurka, Matthew J; Coffey, Christopher S; Muller, Keith E

    2007-09-30

    An internal pilot design uses interim sample size analysis, without interim data analysis, to adjust the final number of observations. The approach helps to choose a sample size sufficiently large (to achieve the statistical power desired), but not too large (which would waste money and time). We report on recent research in cerebral vascular tortuosity (curvature in three dimensions) which would benefit greatly from internal pilots due to uncertainty in the parameters of the covariance matrix used for study planning. Unfortunately, observations correlated across the four regions of the brain and small sample sizes preclude using existing methods. However, as in a wide range of medical imaging studies, tortuosity data have no missing or mistimed data, a factorial within-subject design, the same between-subject design for all responses, and a Gaussian distribution with compound symmetry. For such restricted models, we extend exact, small sample univariate methods for internal pilots to linear mixed models with any between-subject design (not just two groups). Planning a new tortuosity study illustrates how the new methods help to avoid sample sizes that are too small or too large while still controlling the type I error rate.

  7. Sorption of organic compounds to activated carbons. Evaluation of isotherm models

    Energy Technology Data Exchange (ETDEWEB)

    Pikaar, I.; Koelmans, A.A.; van Noort, P.C.M. [RIZA, Lelystad (Netherlands). Inst. of Inland Water Management & Wastewater Treatment

    2006-12-15

    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 sorption of 12 compounds onto 12 ACs and one charcoal, at different temperatures (79 isotherms in total). A statistical analysis, accounting for differences in the number of fitting parameters, demonstrates that the dual Langmuir equation is in general superior and/or preferable to the single and triple Langmuir equation, the Freundlich equation, a Polanyi-Dubinin-Manes equation, and the Toth equation. Consequently, the analysis suggests the presence of two types of adsorption sites: a high-energy (HE) type of site and a low-energy (LE) type of site. Maximum adsorption capacities for the HE domain decreased with temperature while those for the LE domain increased. Average Gibbs free energies for adsorption from the hypothetical pure liquid state at 298 K were fairly constant at - 15 {+-} 4 and -5 {+-} 4 kJ mol{sup -1} for the HE and LE domain, respectively.

  8. Natural abiotic formation of oxalic acid in soils: results from aromatic model compounds and soil samples.

    Science.gov (United States)

    Studenroth, Sabine; Huber, Stefan G; Kotte, Karsten; Schöler, Heinz F

    2013-02-05

    Oxalic acid is the smallest dicarboxylic acid and plays an important role in soil processes (e.g., mineral weathering and metal detoxification in plants). We have first proven its abiotic formation in soils and investigated natural abiotic degradation processes based on the oxidation of soil organic matter, enhanced by Fe(3+) and H(2)O(2) as hydroxyl radical suppliers. Experiments with the model compound catechol and further hydroxylated benzenes were performed to examine a common degradation pathway and to presume a general formation mechanism of oxalic acid. Two soil samples were tested for the release of oxalic acid and the potential effects of various soil parameters on oxalic acid formation. Additionally, the soil samples were treated with different soil sterilization methods to prove the oxalic acid formation under abiotic soil conditions. Different series of model experiments were conducted to determine a range of factors including Fe(3+), H(2)O(2), reaction time, pH, and chloride concentration on oxalic acid formation. Under certain conditions, catechol is degraded up to 65.6% to oxalic acid referring to carbon. In serial experiments with two soil samples, oxalic acid was produced, and the obtained results are suggestive of an abiotic degradation process. In conclusion, Fenton-like conditions with low Fe(3+) concentrations and an excess of H(2)O(2) as well as acidic conditions were required for an optimal oxalic acid formation. The presence of chloride reduced oxalic acid formation.

  9. CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats.

    Science.gov (United States)

    Toropova, A P; Toropov, A A; Benfenati, E; Gini, G; Leszczynska, D; Leszczynski, J

    2011-09-01

    For six random splits, one-variable models of rat toxicity (minus decimal logarithm of the 50% lethal dose [pLD50], oral exposure) have been calculated with CORAL software (http://www.insilico.eu/coral/). The total number of considered compounds is 689. New additional global attributes of the simplified molecular input line entry system (SMILES) have been examined for improvement of the optimal SMILES-based descriptors. These global SMILES attributes are representing the presence of some chemical elements and different kinds of chemical bonds (double, triple, and stereochemical). The "classic" scheme of building up quantitative structure-property/activity relationships and the balance of correlations (BC) with the ideal slopes were compared. For all six random splits, best prediction takes place if the aforementioned BC along with the global SMILES attributes are included in the modeling process. The average statistical characteristics for the external test set are the following: n = 119 ± 6.4, R(2) = 0.7371 ± 0.013, and root mean square error = 0.360 ± 0.037. Copyright © 2011 Wiley Periodicals, Inc.

  10. The Roy Adaptation Model: A Theoretical Framework for Nurses Providing Care to Individuals With Anorexia Nervosa.

    Science.gov (United States)

    Jennings, Karen M

    2017-08-18

    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.

  11. ALP: Alternate Learning Project; Overview of a Model High School in Providence, Rhode Island.

    Science.gov (United States)

    Kenyon, Charles B.

    The Alternate Learning Project (ALP) is a community based public high school in Providence, Rhode Island. The ALP student population participates in a program offering individualized basic skills instruction, college preparatory courses, career exploration activities, and a broad arts curriculum. Throughout, the emphasis is on continuous…

  12. 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…

  13. 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...

  14. 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.

  15. An agent-based simulation model of patient choice of health care providers in accountable care organizations.

    Science.gov (United States)

    Alibrahim, Abdullah; Wu, Shinyi

    2016-10-04

    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.

  16. Using an established telehealth model to train urban primary care providers on hypertension management.

    Science.gov (United States)

    Masi, Christopher; Hamlish, Tamara; Davis, Andrew; Bordenave, Kristine; Brown, Stephen; Perea, Brenda; Aduana, Glen; Wolfe, Marcus; Bakris, George; Johnson, Daniel

    2012-01-01

    The objective of this study was to determine whether a videoconference-based telehealth network can increase hypertension management knowledge and self-assessed competency among primary care providers (PCPs) working in urban Federally Qualified Health Centers (FQHCs). We created a telehealth network among 6 urban FQHCs and our institution to support a 12-session educational program designed to teach state-of-the-art hypertension management. Each 1-hour session included a brief lecture by a university-based hypertension specialist, case presentations by PCPs, and interactive discussions among the specialist and PCPs. Twelve PCPs (9 intervention and 3 controls) were surveyed at baseline and immediately following the curriculum. The mean number of correct answers on the 26-item hypertension knowledge questionnaire increased in the intervention group (13.11 [standard deviation (SD)]=3.06) to 17.44 [SD=1.59], Phypertension management self-assessed competency scale increased in the intervention group (4.68 [SD=0.94] to 5.41 [SD=0.89], Phypertension care provided by urban FQHC providers.

  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. 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)

  19. 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.

  20. Large-scale modeling provides insights into Arabidopsis's acclimation to changing light and temperature conditions.

    Science.gov (United States)

    Töpfer, Nadine; Niokoloski, Zoran

    2013-09-01

    Classical flux balance analysis predicts steady-state flux distributions that maximize a given objective function. A recent study, Schuetz et al., (1) demonstrated that competing objectives constrain the metabolic fluxes in E. coli. For plants, with multiple cell types, fulfilling different functions, the objectives remain elusive and, therefore, hinder the prediction of actual fluxes, particularly for changing environments. In our study, we presented a novel approach to predict flux capacities for a large collection of metabolic pathways under eight different temperature and light conditions. (2) By integrating time-series transcriptomics data to constrain the flux boundaries of the metabolic model, we captured the time- and condition-specific state of the network. Although based on a single time-series experiment, the comparison of these capacities to a novel null model for transcript distribution allowed us to define a measure for differential behavior that accounts for the underlying network structure and the complex interplay of metabolic pathways.

  1. Model to identify mathematics topics in MXit lingo to provide tutors quick access to supporting documentation

    CSIR Research Space (South Africa)

    Butgereit, L

    2011-11-01

    Full Text Available of ?parabola? could be a subtopic in the major topic of ?algebra?. Subtopics could belong to more than one major topic; for example, the subtopic ?parabola? could also belong to the major topic ?graphs?. As with the compilation of the Create... instantiation of the ? model for integration into the Dr Math tutoring platform, mathematics topics were subdivided into topics and subtopics. The topics were algebra, geometry, trigonometry, calculus, statistics, financial mathematics, number theory...

  2. Neuroprotective Effect of Compound Anisodine in a Mouse Model with Chronic Ocular Hypertension

    Institute of Scientific and Technical Information of China (English)

    Wen-Dong Liu; Lan-Lan Chen; Ce-Ying Shen; Li-Bin Jiang

    2015-01-01

    Background:Compound anisodine (CA) is a compound preparation made from hydrobromide anisodine and procaine hydrochloride.The former is an M-choline receptor blocker with the function of regulating the vegetative nervous system,improving microcirculation,and so on.The latter is an antioxidant with the activities ofneuroprotection.This study aimed to investigate the potential neuroprotection of CA,which affects the degeneration of the retinal ganglion cells (RGCs) in an animal model with chronic ocular hypertension.Methods:Female C57BL/6J mice (n =24) were divided randomly into four groups:Normal control group without any treatment (Group A,n =6);CA control group with feeding the CA solution (Group B,n =6);microbeads (MBs) control group with injecting MB into the anterior chamber (Group C,n =6);CA study group with MB injection and with feeding the CA solution (Group D,n =6).Intraocular pressure (IOP) was measured every 3 days after MB injection.At the 21st day,neurons were retrograde-labeled by Fluoro-Gold (FG).Animals were sacrificed on the 27th day.Retinal flat mounts were stained immunohistologically by β-Ⅲ-tubulin.FG-retrograde-labeled RGCs,β-Ⅲ-tubulin-positive RGCs,and β-Ⅲ-tubulin-positive nerve fibers were quantified.Results:Mice of Groups C and D expressed the incidence of consistent IOP elevation,which is above the IOP level of Group A with the normal one.There is no significant difference in IOP between Groups A and B (P > 0.05).On the 27th day,there were distinct loss in stained RGCs and nerve fibers from Groups C and D compared with Group A (all P < 0.00l).The quantity was significantly higher in Group D as compared to Group C (all P < 0.00l) but lower than Group A (all P < 0.001).There was no significant difference in the quantity of RGCs and nerve fibers between Groups A and B (all P > 0.05).Conclusions:These findings suggest that CA plays an importantly neuroprotective role on RGCs in a mouse model with chronic ocular hypertension.

  3. 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.

  4. Using spatially explicit surveillance models to provide confidence in the eradication of an invasive ant.

    Science.gov (United States)

    Ward, Darren F; Anderson, Dean P; Barron, Mandy C

    2016-10-10

    Effective detection plays an important role in the surveillance and management of invasive species. Invasive ants are very difficult to eradicate and are prone to imperfect detection because of their small size and cryptic nature. Here we demonstrate the use of spatially explicit surveillance models to estimate the probability that Argentine ants (Linepithema humile) have been eradicated from an offshore island site, given their absence across four surveys and three surveillance methods, conducted since ant control was applied. The probability of eradication increased sharply as each survey was conducted. Using all surveys and surveillance methods combined, the overall median probability of eradication of Argentine ants was 0.96. There was a high level of confidence in this result, with a high Credible Interval Value of 0.87. Our results demonstrate the value of spatially explicit surveillance models for the likelihood of eradication of Argentine ants. We argue that such models are vital to give confidence in eradication programs, especially from highly valued conservation areas such as offshore islands.

  5. Learned graphical models for probabilistic planning provide a new class of movement primitives.

    Science.gov (United States)

    Rückert, Elmar A; Neumann, Gerhard; Toussaint, Marc; Maass, Wolfgang

    2012-01-01

    BIOLOGICAL MOVEMENT GENERATION COMBINES THREE INTERESTING ASPECTS: its modular organization in movement primitives (MPs), its characteristics of stochastic optimality under perturbations, and its efficiency in terms of learning. A common approach to motor skill learning is to endow the primitives with dynamical systems. Here, the parameters of the primitive indirectly define the shape of a reference trajectory. We propose an alternative MP representation based on probabilistic inference in learned graphical models with new and interesting properties that complies with salient features of biological movement control. Instead of endowing the primitives with dynamical systems, we propose to endow MPs with an intrinsic probabilistic planning system, integrating the power of stochastic optimal control (SOC) methods within a MP. The parameterization of the primitive is a graphical model that represents the dynamics and intrinsic cost function such that inference in this graphical model yields the control policy. We parameterize the intrinsic cost function using task-relevant features, such as the importance of passing through certain via-points. The system dynamics as well as intrinsic cost function parameters are learned in a reinforcement learning (RL) setting. We evaluate our approach on a complex 4-link balancing task. Our experiments show that our movement representation facilitates learning significantly and leads to better generalization to new task settings without re-learning.

  6. 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

  7. 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

  8. A Model for Providing Guidance Services in Elementary Schools: A Generalist-Preventive Approach. Implemented Model. Maxi II Practicum.

    Science.gov (United States)

    Horne, Sydney B.

    The purpose of this practicum was to develop, implement, and evaluate a model for elementary school guidance at Northwoods Elementary School, if the need for such a model could be demonstrated. The need was demonstrated, the model was developed and tested. Subsequent investigation demonstrated that guidance services were increased as a result of…

  9. Provide a New Model for Query Processing in P2P Integration Systems

    Directory of Open Access Journals (Sweden)

    Hassan Shojaee Mend

    2014-07-01

    Full Text Available Most of organizations and companies meet their needs for software by providing distinguished software system during the time. Each one of these systems utilize own way for saving information which are not necessarily similar to other systems. Therefore, we are facing with a collection of information related to an organization which have been scattered in a series of heterogeneous databases. On the other hand, by the emergence of network and internet the number of existing and interrelated databases is increasing daily. The information must be extracted from this data sources. This task can be done through asking query about the information, but the combination of information from different data sources, due to different data structures, different schemas, different access protocols which they need and the distribution of data sources on the surface of network, is a hard and boring task. The purpose of integration systems is to provide an integrated query interface on a set of database, such a way that the user by using this integrated interface, without the need for knowing the location and the way of access to the data, can ask his query in the system and receive the existing results through the network. In this study, architecture has been provided for querying p2p integration system. In the suggested architecture, the features of a p2p environment and the changeability of the environment of the network have been considered. Also, the utilized mechanism for processing the query is such a way that to decrease the network traffic and the time of responding to the minimum. The practical results indicated that the suggested method has a close manner to the optimized status

  10. 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.

  11. A Spirulina-Enhanced Diet Provides Neuroprotection in an α-Synuclein Model of Parkinson's Disease

    Science.gov (United States)

    Pabon, Mibel M.; Jernberg, Jennifer N.; Morganti, Josh; Contreras, Jessika; Hudson, Charles E.; Klein, Ronald L.; Bickford, Paula C.

    2012-01-01

    Inflammation in the brain plays a major role in neurodegenerative diseases. In particular, microglial cell activation is believed to be associated with the pathogenesis of neurodegenerative diseases, including Parkinson’s disease (PD). An increase in microglia activation has been shown in the substantia nigra pars compacta (SNpc) of PD models when there has been a decrease in tyrosine hydroxylase (TH) positive cells. This may be a sign of neurotoxicity due to prolonged activation of microglia in both early and late stages of disease progression. Natural products, such as spirulina, derived from blue green algae, are believed to help reverse this effect due to its anti-inflammatory/anti-oxidant properties. An adeno-associated virus vector (AAV9) for α-synuclein was injected in the substantia nigra of rats to model Parkinson's disease and to study the effects of spirulina on the inflammatory response. One month prior to surgeries, rats were fed either a diet enhanced with spirulina or a control diet. Immunohistochemistry was analyzed with unbiased stereological methods to quantify lesion size and microglial activation. As hypothesized, spirulina was neuroprotective in this α-synuclein model of PD as more TH+ and NeuN+ cells were observed; spirulina concomitantly decreased the numbers of activated microglial cells as determined by MHCII expression. This decrease in microglia activation may have been due, in part, to the effect of spirulina to increase expression of the fractalkine receptor (CX3CR1) on microglia. With this study we hypothesize that α-synuclein neurotoxicity is mediated, at least in part, via an interaction with microglia. We observed a decrease in activated microglia in the rats that received a spirulina- enhanced diet concomitant to neuroprotection. The increase in CX3CR1 in the groups that received spirulina, suggests a potential mechanism of action. PMID:23028885

  12. A spirulina-enhanced diet provides neuroprotection in an α-synuclein model of Parkinson's disease.

    Directory of Open Access Journals (Sweden)

    Mibel M Pabon

    Full Text Available Inflammation in the brain plays a major role in neurodegenerative diseases. In particular, microglial cell activation is believed to be associated with the pathogenesis of neurodegenerative diseases, including Parkinson's disease (PD. An increase in microglia activation has been shown in the substantia nigra pars compacta (SNpc of PD models when there has been a decrease in tyrosine hydroxylase (TH positive cells. This may be a sign of neurotoxicity due to prolonged activation of microglia in both early and late stages of disease progression. Natural products, such as spirulina, derived from blue green algae, are believed to help reverse this effect due to its anti-inflammatory/anti-oxidant properties. An adeno-associated virus vector (AAV9 for α-synuclein was injected in the substantia nigra of rats to model Parkinson's disease and to study the effects of spirulina on the inflammatory response. One month prior to surgeries, rats were fed either a diet enhanced with spirulina or a control diet. Immunohistochemistry was analyzed with unbiased stereological methods to quantify lesion size and microglial activation. As hypothesized, spirulina was neuroprotective in this α-synuclein model of PD as more TH+ and NeuN+ cells were observed; spirulina concomitantly decreased the numbers of activated microglial cells as determined by MHCII expression. This decrease in microglia activation may have been due, in part, to the effect of spirulina to increase expression of the fractalkine receptor (CX3CR1 on microglia. With this study we hypothesize that α-synuclein neurotoxicity is mediated, at least in part, via an interaction with microglia. We observed a decrease in activated microglia in the rats that received a spirulina- enhanced diet concomitant to neuroprotection. The increase in CX3CR1 in the groups that received spirulina, suggests a potential mechanism of action.

  13. A spirulina-enhanced diet provides neuroprotection in an α-synuclein model of Parkinson's disease.

    Science.gov (United States)

    Pabon, Mibel M; Jernberg, Jennifer N; Morganti, Josh; Contreras, Jessika; Hudson, Charles E; Klein, Ronald L; Bickford, Paula C

    2012-01-01

    Inflammation in the brain plays a major role in neurodegenerative diseases. In particular, microglial cell activation is believed to be associated with the pathogenesis of neurodegenerative diseases, including Parkinson's disease (PD). An increase in microglia activation has been shown in the substantia nigra pars compacta (SNpc) of PD models when there has been a decrease in tyrosine hydroxylase (TH) positive cells. This may be a sign of neurotoxicity due to prolonged activation of microglia in both early and late stages of disease progression. Natural products, such as spirulina, derived from blue green algae, are believed to help reverse this effect due to its anti-inflammatory/anti-oxidant properties. An adeno-associated virus vector (AAV9) for α-synuclein was injected in the substantia nigra of rats to model Parkinson's disease and to study the effects of spirulina on the inflammatory response. One month prior to surgeries, rats were fed either a diet enhanced with spirulina or a control diet. Immunohistochemistry was analyzed with unbiased stereological methods to quantify lesion size and microglial activation. As hypothesized, spirulina was neuroprotective in this α-synuclein model of PD as more TH+ and NeuN+ cells were observed; spirulina concomitantly decreased the numbers of activated microglial cells as determined by MHCII expression. This decrease in microglia activation may have been due, in part, to the effect of spirulina to increase expression of the fractalkine receptor (CX3CR1) on microglia. With this study we hypothesize that α-synuclein neurotoxicity is mediated, at least in part, via an interaction with microglia. We observed a decrease in activated microglia in the rats that received a spirulina- enhanced diet concomitant to neuroprotection. The increase in CX3CR1 in the groups that received spirulina, suggests a potential mechanism of action.

  14. 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.

  15. 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

  16. Software applications for providing comprehensive computing capabilities to problems related to mixed models in animal breeding

    Institute of Scientific and Technical Information of China (English)

    Monchai; DAUNGJINDA

    2005-01-01

    Recently,several computer packages havebeen developed to accomplish problems relatedto mixed model in animal breeding.Special soft-ware for estimation of variance components andprediction of genetic merits are basically neededfor genetic evaluation and selection program.Al-though there are some packages available on theinternet,however,most of them are commercialor unfriendly to be used.The lists of recent soft-ware available on the internet are shown in Tab.1.Most software is free license(mostly for ac-ade...

  17. 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

  18. Development of novel repellents using structure-activity modeling of compounds in the USDA archival database

    Science.gov (United States)

    The United States Department of Agriculture (USDA) has developed repellents and insecticides for the U.S. military since 1942. Repellency and toxicity data for over 30,000 compounds are contained within the USDA archive. Repellency data from subsets of similarly structured compounds were used to dev...

  19. Sorption to soil of hydrophobic and ionic organic compounds: measurement and modeling

    NARCIS (Netherlands)

    Laak, Thomas Laurens ter

    2005-01-01

    The sorption of organic compounds to soil, sediments and dissolved organic matter affects the fate of organic compounds. Given the central role of this process in environmental transport, distribution, and (bio)degradation processes, it needs to be well-understood and represented in risk assessment

  20. Can an energy balance model provide additional constraints on how to close the energy imbalance?

    Science.gov (United States)

    Wohlfahrt, Georg; Widmoser, Peter

    2013-02-15

    Elucidating the causes for the energy imbalance, i.e. the phenomenon that eddy covariance latent and sensible heat fluxes fall short of available energy, is an outstanding problem in micrometeorology. This paper tests the hypothesis that the full energy balance, through incorporation of additional independent measurements which determine the driving forces of and resistances to energy transfer, provides further insights into the causes of the energy imbalance and additional constraints on energy balance closure options. Eddy covariance and auxiliary data from three different biomes were used to test five contrasting closure scenarios. The main result of our study is that except for nighttime, when fluxes were low and noisy, the full energy balance generally did not contain enough information to allow further insights into the causes of the imbalance and to constrain energy balance closure options. Up to four out of the five tested closure scenarios performed similarly and in up to 53% of all cases all of the tested closure scenarios resulted in plausible energy balance values. Our approach may though provide a sensible consistency check for eddy covariance energy flux measurements.

  1. Metabolomic perfusate analysis during kidney machine perfusion: the pig provides an appropriate model for human studies.

    Directory of Open Access Journals (Sweden)

    Jay Nath

    Full Text Available Hypothermic machine perfusion offers great promise in kidney transplantation and experimental studies are needed to establish the optimal conditions for this to occur. Pig kidneys are considered to be a good model for this purpose and share many properties with human organs. However it is not established whether the metabolism of pig kidneys in such hypothermic hypoxic conditions is comparable to human organs.Standard criteria human (n = 12 and porcine (n = 10 kidneys underwent HMP using the LifePort Kidney Transporter 1.0 (Organ Recovery Systems using KPS-1 solution. Perfusate was sampled at 45 minutes and 4 hours of perfusion and metabolomic analysis performed using 1-D 1H-NMR spectroscopy.There was no inter-species difference in the number of metabolites identified. Of the 30 metabolites analysed, 16 (53.3% were present in comparable concentrations in the pig and human kidney perfusates. The rate of change of concentration for 3-Hydroxybutyrate was greater for human kidneys (p<0.001. For the other 29 metabolites (96.7%, there was no difference in the rate of change of concentration between pig and human samples.Whilst there are some differences between pig and human kidneys during HMP they appear to be metabolically similar and the pig seems to be a valid model for human studies.

  2. A Maximum-Entropy Compound Distribution Model for Extreme Wave Heights of Typhoon-Affected Sea Areas

    Institute of Scientific and Technical Information of China (English)

    WANG Li-ping; SUN Xiao-guang; LU Ke-bo; XU De-lun

    2012-01-01

    A new compound distribution model for extreme wave heights of typhoon-affected sea areas is proposed on the basis of the maximum-entropy principle.The new model is formed by nesting a discrete distribution in a continuous one,having eight parameters which can be determined in terms of observed data of typhoon occurrence-frequency and extreme wave heights by numerically solving two sets of equations derived in this paper.The model is examined by using it to predict the N-year return-periodwave height at two hydrology stations in the Yellow Sea,and the predicted results are compared with those predicted by use of some other compound distribution models.Examinations and comparisons show that the model has some advantages for predicting the N-year return-period wave height in typhoon-affected sea areas.

  3. Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers

    Energy Technology Data Exchange (ETDEWEB)

    Beste, Ariana [ORNL; Buchanan III, A C [ORNL

    2009-01-01

    Lignin is an abundant natural resource that is a potential source of valuable chemicals. Improved understanding of the pyrolysis of lignin occurs through the study of model compounds for which phenethyl phenyl ether (PhCH2CH2OPh, PPE) is the simplest example representing the dominant -O-4 ether linkage. The initial step in the thermal decomposition of PPE is the homolytic cleavage of the oxygen-carbon bond. The rate of this key step will depend on the bond dissociation enthalpy, which in turn will depend on the nature and location of relevant substituents. We used modern density functional methods to calculate the oxygen-carbon bond dissociation enthalpies for PPE and several oxygen substituted derivatives. Since carbon-carbon bond cleavage in PPE could be a competitive initial reaction under high temperature pyrolysis conditions, we also calculated substituent effects on these bond dissociation enthalpies. We found that the oxygen-carbon bond dissociation enthalpy is substantially lowered by oxygen substituents situated at the phenyl ring adjacent to the ether oxygen. On the other hand, the carbon-carbon bond dissociation enthalpy shows little variation with different substitution patterns on either phenyl ring.

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

    Directory of Open Access Journals (Sweden)

    C. Mouchel-Vallon

    2012-09-01

    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 (<2% 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.

  5. Kinetic Study of the Acid Degradation of Lignin Model Compound Intermediates

    Energy Technology Data Exchange (ETDEWEB)

    Sturgeon, M.; Kim, S.; Chmely, S. C.; Foust, T. D.; Beckham, G. T.

    2012-01-01

    Lignin is a major constituent of biomass, which remains underutilized in selective biomass conversion strategies to renewable fuels and chemicals. Here we are interested in understanding the mechanisms related to the acid deconstruction of lignin with a combined theoretical and experimental approach. Two model dimers with a b-O-4 aryl ether linkage (2-phenoxy-1-phenethanol and 2-phenoxy-1-phenyl-1,3 propanediol) were synthesized and deconstructed in H2SO4. The major products of the acidolysis of the b-O-4 compounds consisted of phenol and two aldehydes, phenylacetaldehyde and benzaldehyde. Quantum mechanical calculations were employed to elucidate possible deconstruction mechanisms with transition state theory. To confirm the proposed mechanisms a kentic study of several possible intermediates was done under similar acidolysis conditions. Epoxystyrene and 1-phenyl-1,2-ethandiol were used as intermediates. 2-phenoxyvinylbenzene was synthesized and subsequently deconstructed in H2SO4. The kinetics and product distribution of these intermediates were then used in confirming our proposed mechanisms.

  6. Yeast as a model system to study metabolic impact of selenium compounds

    Directory of Open Access Journals (Sweden)

    Enrique Herrero

    2015-04-01

    Full Text Available Inorganic Se forms such as selenate or selenite (the two more abundant forms in nature can be toxic in Saccharomyces cerevisiae cells, which constitute an adequate model to study such toxicity at the molecular level and the functions participating in protection against Se compounds. Those Se forms enter the yeast cell through other oxyanion transporters. Once inside the cell, inorganic Se forms may be converted into selenide through a reductive pathway that in physiological conditions involves reduced glutathione with its consequent oxidation into diglutathione and alteration of the cellular redox buffering capacity. Selenide can subsequently be converted by molecular oxygen into elemental Se, with production of superoxide anions and other reactive oxygen species. Overall, these events result in DNA damage and dose-dependent reversible or irreversible protein oxidation, although additional oxidation of other cellular macromolecules cannot be discarded. Stress-adaptation pathways are essential for efficient Se detoxification, while activation of DNA damage checkpoint and repair pathways protects against Se-mediated genotoxicity. We propose that yeast may be used to improve our knowledge on the impact of Se on metal homeostasis, the identification of Se-targets at the DNA and protein levels, and to gain more insights into the mechanism of Se-mediated apoptosis.

  7. Comparison of microencapsulation properties of spruce galactoglucomannans and arabic gum using a model hydrophobic core compound.

    Science.gov (United States)

    Laine, Pia; Lampi, Anna-Maija; Peura, Marko; Kansikas, Jarno; Mikkonen, Kirsi; Willför, Stefan; Tenkanen, Maija; Jouppila, Kirsi

    2010-01-27

    In the present study, microencapsulation and the physical properties of spruce ( Picea abies ) Omicron-acetyl-galactoglucomannans (GGM) were investigated and compared to those of arabic gum (AG). Microcapsules were obtained by freeze-drying oil-in-water emulsions containing 10 wt % capsule materials (AG, GGM, or a 1:1 mixture of GGM-AG) and 2 wt % alpha-tocopherol (a model hydrophobic core compound that oxidizes easily). Microcapsules were stored at relative humidity (RH) of 0, 33, and 66% at 25 degrees C for different time periods, and their alpha-tocopherol content was determined by HPLC. X-ray microtomography analyses showed that the freeze-dried emulsions of GGM had the highest and those of AG the lowest degree of porosity. According to X-ray diffraction patterns, both freeze-dried AG and GGM showed an amorphous nature. The storage test showed that anhydrous AG microcapsules had higher alpha-tocopherol content than GGM-containing capsules, whereas under 33 and 66% RH conditions GGM was superior in relation to the retention of alpha-tocopherol. The good protection ability of GGM was related to its ability to form thicker walls to microcapsules and better physical stability compared to AG. The glass transition temperature of AG was close to the storage temperature (25 degrees C) at RH of 66%, which explains the remarkable losses of alpha-tocopherol in the microcapsules under those conditions.

  8. 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.

  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. Bridging the financial gap through providing contract services: a model for publicly funded clinical biobanks.

    Science.gov (United States)

    Kozlakidis, Zisis; Mant, Christine; Cason, John

    2012-08-01

    Biobanks offer translational researchers a novel method of obtaining clinical research materials, patient data, and relevant ethical and legal permissions. However, such tissue collections are expensive to establish and maintain. Current opinion is that such initiatives can only survive with core funding from Government or major funding bodies. Given the present climate of financial austerity, funding agencies may be tempted to invest in fast-return research projects rather than in maintaining tissue collections, whose benefits will only become apparent in much longer timescales. Thus, securing additional funding for biobanks could provide a valuable boost enabling an extension of core services. Here we suggest that using biobank expertise to offer contract services to clinicians and industry may be an alternative approach to obtaining such extra funding.

  11. Providing a Model for Successful Implementation of Customer Relationship Management (Case Study: Zahedan Industrial City

    Directory of Open Access Journals (Sweden)

    Amin-Reza Kamalian

    2013-05-01

    Full Text Available This study presents a model for Successful Implementation of Customer Relationship Management (CRM for small and medium-sized enterprises (SMEs in Zahedan industrial city. Having extensive theoretical study, the factors influencing the success of customer relationship management were identified. Using a standard questionnaire with reliability of 96.2 percent (Cronbach's alpha coefficient, existing and desired situations of these factors were compared by experts' point of view. Research population consists of industrialists and professionals in Zahedan industrial city. Because of small population size, data obtained by the entire population; i.e. 54 companies. This applied study is in descriptive-analytical type. Data analysis was performed using SPSS software. Results indicated that all factors affecting the success of implementing customer relationship management, except technology, are used in these companies.

  12. 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

  13. Preconditioning Provides Neuroprotection in Models of CNS Disease: Paradigms and Clinical Significance

    Science.gov (United States)

    Stetler, R. Anne; Leak, Rehana K.; Gan, Yu; Li, Peiying; Hu, Xiaoming; Jing, Zheng; Chen, Jun; Zigmond, Michael J.; Gao, Yanqin

    2014-01-01

    Preconditioning is a phenomenon in which brief episodes of a sublethal insult induce robust protection against subsequent lethal injuries. Preconditioning has been observed in multiple organisms and can occur in the brain as well as other tissues. Extensive animal studies suggest that the brain can be preconditioned to resist acute injuries, such as ischemic stroke, neonatal hypoxia/ischemia, trauma, and agents that are used in models of neurodegenerative diseases, such as Parkinson’s disease and Alzheimer’s disease. Effective preconditioning stimuli are numerous and diverse, ranging from transient ischemia, hypoxia, hyperbaric oxygen, hypothermia and hyperthermia, to exposure to neurotoxins and pharmacological agents. The phenomenon of “cross-tolerance,” in which a sublethal stress protects against a different type of injury, suggests that different preconditioning stimuli may confer protection against a wide range of injuries. Research conducted over the past few decades indicates that brain preconditioning is complex, involving multiple effectors such as metabolic inhibition, activation of extra- and intracellular defense mechanisms, a shift in the neuronal excitatory/inhibitory balance, and reduction in inflammatory sequelae. An improved understanding of brain preconditioning should help us identify innovative therapeutic strategies that prevent or at least reduce neuronal damage in susceptible patients. In this review, we focus on the experimental evidence of preconditioning in the brain and systematically survey the models used to develop paradigms for neuroprotection, and then discuss the clinical potential of brain preconditioning. In a subsequent components of this two-part series, we will discuss the cellular and molecular events that are likely to underlie these phenomena. PMID:24389580

  14. Modeling skills of pre-service chemistry teachers in predicting the structure and properties of inorganic chemistry compounds

    Science.gov (United States)

    Nursa'adah, Euis; Liliasari, Mudzakir, Ahmad

    2016-02-01

    The focus of chemistry is learning about the composition, properties, and transformations of matters. Modeling skills are required to comprehend structure and chemical composition in submicroscopic size. Modeling skills are abilities to produce chemical structure and to explain it into the macroscopic phenomenon and submicroscopic representations. Inorganic chemistry is a study of whole elements in the periodic table and their compounds, except carbon compounds and their derivatives. Knowledge about the structure and properties of chemical substances is a basic model for students in studying inorganic chemistry. Furthermore, students can design and produce to utilize materials needed in their life. This research aimed to describes modeling skills of pre-service chemistry teachers. In order, they are able to determine and synthesize useful materials. The results show that students' modeling skills were in a low level and unable connecting skill categories, even the models of inorganic compounds common. These phenomena indicated that students only describe each element when they learn inorganic chemistry. So that it will make modeling skills of students low. Later, another researches are necessary to develop learning design of inorganic chemistry based on good modeling skills of students.

  15. 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.

  16. 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.

  17. Lifibrol as a model compound for a novel lipid-lowering mechanism of action.

    Science.gov (United States)

    Berthold, Heiner K; Sudhop, Thomas; von Bergmann, Klaus; Gouni-Berthold, Ioanna

    2010-12-01

    distinct from that of statins. Lifibrol could serve as a model compound for the development of new lipid-lowering agents.

  18. A provider-based water planning and management model--WaterSim 4.0--for the Phoenix Metropolitan Area.

    Science.gov (United States)

    Sampson, D A; Escobar, V; Tschudi, M K; Lant, T; Gober, P

    2011-10-01

    Uncertainty in future water supplies for the Phoenix Metropolitan Area (Phoenix) are exacerbated by the near certainty of increased, future water demands; water demand may increase eightfold or more by 2030 for some communities. We developed a provider-based water management and planning model for Phoenix termed WaterSim 4.0. The model combines a FORTRAN library with Microsoft C# to simulate the spatial and temporal dynamics of current and projected future water supply and demand as influenced by population demographics, climatic uncertainty, and groundwater availability. This paper describes model development and rationale. Water providers receive surface water, groundwater, or both depending on their portfolio. Runoff from two riverine systems supplies surface water to Phoenix while three alluvial layers that underlie the area provide groundwater. Water demand was estimated using two approaches. One approach used residential density, population projections, water duties, and acreage. A second approach used per capita water consumption and separate population growth estimates. Simulated estimates of initial groundwater for each provider were obtained as outputs from the Arizona Department of Water Resources (ADWR) Salt River Valley groundwater flow model (GFM). We compared simulated estimates of water storage with empirical estimates for modeled reservoirs as a test of model performance. In simulations we modified runoff by 80%-110% of the historical estimates, in 5% intervals, to examine provider-specific responses to altered surface water availability for 33 large water providers over a 25-year period (2010-2035). Two metrics were used to differentiate their response: (1) we examined groundwater reliance (GWR; that proportion of a providers' portfolio dependent upon groundwater) from the runoff sensitivity analysis, and (2) we used 100% of the historical runoff simulations to examine the cumulative groundwater withdrawals for each provider. Four groups of water

  19. Structure-based vaccines provide protection in a mouse model of ehrlichiosis.

    Directory of Open Access Journals (Sweden)

    Sunil Thomas

    Full Text Available BACKGROUND: Recent advances in bioinformatics have made it possible to predict the B cell and T cell epitopes of antigenic proteins. This has led to design of peptide based vaccines that are more specific, safe, and easy to produce. The obligately intracellular gram negative bacteria Ehrlichia cause ehrlichioses in humans and animals. As yet there are no vaccines to protect against Ehrlichia infection. METHODOLOGY/PRINCIPAL FINDINGS: We applied the principle of structural vaccinology to design peptides to the epitopes of Ehrlichia muris outer membrane P28-19 (OMP-1/P28 and Ehrlichia Heat shock protein 60 (Hsp60/GroEL antigenic proteins. Both P28-19 and Ehrlichia Hsp60 peptides reacted with polyclonal antibodies against E. canis and E. chaffeensis and could be used as a diagnostic tool for ehrlichiosis. In addition, we demonstrated that mice vaccinated with Ehrlichia P28-19 and Hsp60 peptides and later challenged with E. muris were protected against the pathogen. CONCLUSIONS/SIGNIFICANCE: Our results demonstrate the power of structural vaccines and could be a new strategy in the development of vaccines to provide protection against pathogenic microorganisms.

  20. 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.

  1. Genetically engineered K cells provide sufficient insulin to correct hyperglycemia in a nude murine model

    Institute of Scientific and Technical Information of China (English)

    Yiqun Zhang; Liqing Yao; Kuntang Shen; Meidong Xu; Pinghong Zhou; Weige Yang; Xinyuan Liu; Xinyu Qin

    2008-01-01

    A gene therapy-based treatment of type 1 diabetes mellitus requires the development of a surrogate β cell that can synthesize and secrete functionally active insulin in response to physiologically relevant changes in ambient glucose levels. In this study, the murine enteroendocrine cell line STC-1 was genetically modified by stable transfection. Two clone cells were selected (STC-1-2 and STC-1-14) that secreted the highest levels of insulin among the 22 clones expressing insulin from 0 to 157.2 μIU/ml/106 cells/d. After glucose concentration in the culture medium was increased from 1 mM to 10 mM, secreted insulin rose from 40.3±0.8 to 56.3±3.2 μIU/ml (STC-1-2), and from 10.8±0.8 to 23.6±2.3 μIU/ml (STC-1-14). After STC-1-14 cells were implanted into diabetic nude mice, their blood glucose levels were reduced to normal. Body weight loss was also ameliorated. Our data suggested that genetically engineered K cells secrete active insulin in a glucose-regulated manner, and in vivo study showed that hyperglycemia could be reversed by implantation of the cells, suggesting that the use of genetically engineered K cells to express human insulin might provide a glucose-regulated approach to treat diabetic hyperglycemia.

  2. Assistance dogs provide a useful behavioral model to enrich communicative skills of assistance robots

    Science.gov (United States)

    Gácsi, Márta; Szakadát, Sára; Miklósi, Ádám

    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. PMID:24399986

  3. Blood-Brain Barrier Alterations Provide Evidence of Subacute Diaschisis in an Ischemic Stroke Rat Model

    Science.gov (United States)

    Garbuzova-Davis, Svitlana; Rodrigues, Maria C. O.; Hernandez-Ontiveros, Diana G.; Tajiri, Naoki; Frisina-Deyo, Aric; Boffeli, Sean M.; Abraham, Jerry V.; Pabon, Mibel; Wagner, Andrew; Ishikawa, Hiroto; Shinozuka, Kazutaka; Haller, Edward; Sanberg, Paul R.; Kaneko, Yuji; Borlongan, Cesario V.

    2013-01-01

    Background 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. Methodology/Principal Findings 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. Conclusions/Significance 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. PMID:23675488

  4. 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 BACKGROUND: 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. METHODOLOGY/PRINCIPAL FINDINGS: 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. CONCLUSIONS/SIGNIFICANCE: 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.

  5. 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.

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

    NARCIS (Netherlands)

    Zakzeski, J.; Bruijnincx, P.C.A.; Weckhuysen, B.M.

    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 com

  7. 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.

  8. Nonparametric estimation of the heterogeneity of a random medium using Compound Poisson Process modeling of wave multiple scattering

    CERN Document Server

    Bihan, Nicolas Le

    2009-01-01

    In this paper, we present a nonparametric method to estimate the heterogeneity of a random medium from the angular distribution of intensity 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.

  9. Empirical Bayes Point Estimates of True Score Using a Compound Binomial Error Model. Research Memorandum 74-11.

    Science.gov (United States)

    Kearns, Jack

    Empirical Bayes point estimates of true score may be obtained if the distribution of observed score for a fixed examinee is approximated in one of several ways by a well-known compound binomial model. The Bayes estimates of true score may be expressed in terms of the observed score distribution and the distribution of a hypothetical binomial test.…

  10. A case study of a team-based, quality-focused compensation model for primary care providers.

    Science.gov (United States)

    Greene, Jessica; Hibbard, Judith H; Overton, Valerie

    2014-06-01

    In 2011, Fairview Health Services began replacing their fee-for-service compensation model for primary care providers (PCPs), which included an annual pay-for-performance bonus, with a team-based model designed to improve quality of care, patient experience, and (eventually) cost containment. In-depth interviews and an online survey of PCPs early after implementation of the new model suggest that it quickly changed the way many PCPs practiced. Most PCPs reported a shift in orientation toward quality of care, working more collaboratively with their colleagues and focusing on their full panel of patients. The majority reported that their quality of care had improved because of the model and that their colleagues' quality had to. The comprehensive change did, however, result in lower fee-for-service billing and reductions in PCP satisfaction. While Fairview's compensation model is still a work in progress, their early experiences can provide lessons for other delivery systems seeking to reform PCP compensation.

  11. The Charrette Design Model Provides a Means to Promote Collaborative Design in Higher Education

    Directory of Open Access Journals (Sweden)

    Webber Steven B.

    2016-02-01

    Full Text Available Higher education is typically compartmentalized by field and expertise level leading to a lack of collaboration across disciplines and reduced interaction among students of the same discipline that possess varying levels of expertise. The divisions between disciplines and expertise levels can be perforated through the use of a concentrated, short-term design problem called a charrette. The charrette is commonly used in architecture and interior design, and applications in other disciplines are possible. The use of the charrette in an educational context provides design students the opportunity to collaborate in teams where members have varying levels of expertise and consult with experts in allied disciplines in preparation for a profession that will expect the same. In the context of a competitive charrette, this study examines the effectiveness of forming teams of design students that possess a diversity of expertise. This study also looks at the effectiveness of integrating input from professional experts in design-allied disciplines (urban planning, architecture, mechanical and electrical engineering and a design-scenario-specific discipline (medicine into the students' design process. Using a chi-square test of goodness-of-fit, it is possible to determine student preferences in terms of the team configurations as well as their preferences on the experts. In this charrette context, the students indicated that the cross-expertise student team make-up had a positive effect for both the more experienced students and the less experienced students. Overall, the students placed high value on the input from experts in design-allied fields for the charrette. They also perceived a preference of input from external experts that had an immediate and practical implication to their design process. This article will also show student work examples as additional evidence of the successful cross-expertise collaboration among the design students and evidence

  12. iPSC-derived cancer stem cells provide a model of tumor vasculature

    Science.gov (United States)

    Prieto-Vila, Marta; Yan, Ting; Calle, Anna Sanchez; Nair, Neha; Hurley, Laura; Kasai, Tomonari; Kakuta, Hiroki; Masuda, Junko; Murakami, Hiroshi; Mizutani, Akifumi; Seno, Masaharu

    2016-01-01

    To grow beyond a size of approximately 1-2 mm3, tumor cells activate many processes to develop blood vasculature. Growing evidences indicate that the formation of the tumor vascular network is very complex, and is not restricted to angiogenesis. Cancer cell-derived tumor vasculatures have been recently described. Among them, endothelial differentiation of tumor cells have been directly related to cancer stem cells, which are cells within a tumor that possess the capacity to self-renew, and to exhibit multipotential heterogeneous lineages of cancer cells. Vasculogenic mimicry has been described to be formed by cancer cells expressing stemness markers. Thus, cancer stem cells have been proposed to contribute to vasculogenic mimicry, though its relation is yet to be clarified. Here, we analyzed the tumor vasculature by using a model of mouse cancer stem cells, miPS-LLCcm cells, which we have previously established from mouse induced pluripotent stem cells and we introduced the DsRed gene in miPS-LLCcm to trace them in vivo. Various features of vasculature were evaluated in ovo, in vitro, and in vivo. The tumors formed in allograft nude mice exhibited angiogenesis in chick chorioallantoic membrane assay. In those tumors, along with penetrated host endothelial vessels, we detected endothelial differentiation from cancer stem cells and formation of vasculogenic mimicry. The angiogenic factors such as VEGF-A and FGF2 were expressed predominantly in the cancer stem cells subpopulation of miPS-LLCcm cells. Our results suggested that cancer stem cells play key roles in not only the recruitment of host endothelial vessels into tumor, but also in maturation of endothelial linage of cancer stem cell’s progenies. Furthermore, the undifferentiated subpopulation of the miPS-LLCcm participates directly in the vasculogenic mimicry formation. Collectively, we show that miPS-LLCcm cells have advantages to further study tumor vasculature and to develop novel targeting strategies in

  13. Mechanistic PBPK Modeling of the Dissolution and Food Effect of a BCS IV Compound - the Venetoclax Story.

    Science.gov (United States)

    Emami Riedmaier, Arian; Lindley, David J; Hall, Jeffrey A; Castleberry, Steven; Slade, Russell T; Stuart, Patricia; Carr, Robert A; Borchardt, Thomas B; Bow, Daniel A J; Nijsen, Marjoleen

    2017-10-06

    Venetoclax, a selective B-cell lymphoma-2 inhibitor, is a biopharmaceutics classification system (BCS) class IV compound. The aim of this study was to develop a physiologically-based pharmacokinetic (PBPK) model to mechanistically describe absorption and disposition of an amorphous solid dispersion (ASD) formulation of venetoclax in humans. A mechanistic PBPK model was developed incorporating measured amorphous solubility, dissolution, metabolism and plasma protein binding. A middle-out approach was used to define permeability. Model predictions of oral venetoclax pharmacokinetics were verified against clinical studies of fed and fasted healthy volunteers, and clinical drug interaction studies with strong CYP3A inhibitor (ketoconazole) and inducer (rifampicin). Model verification demonstrated accurate prediction of the observed food effect following a low-fat diet. Ratios of predicted versus observed Cmax and AUC of venetoclax were within 0.8- to 1.25-fold of observed ratios for strong CYP3A inhibitor and inducer interactions, indicating that the venetoclax elimination pathway was correctly specified. The verified venetoclax PBPK model is one of the first examples mechanistically capturing absorption, food effect and exposure of an ASD formulated compound. This model allows evaluation of untested drug-drug interactions, especially those primarily occurring in the intestine, and paves the way for future modeling of BCS IV compounds. Copyright © 2017. Published by Elsevier Inc.

  14. Citicoline and postconditioning provides neuroprotection in a rat model of ischemic spinal cord injury.

    Science.gov (United States)

    Turkkan, Alper; Alkan, Tulin; Goren, Bulent; Kocaeli, Hasan; Akar, Eylem; Korfali, Ender

    2010-06-01

    postconditioning and citicoline group 5. It is thus thought that combining citicoline with postconditioning provides protection by inhibiting the caspase pathway and by increasing the antiapoptotic proteins.

  15. Ultrafast Relaxation Dynamics of Photoexcited Heme Model Compounds: Observation of Multiple Electronic Spin States and Vibrational Cooling.

    Science.gov (United States)

    Govind, Chinju; Karunakaran, Venugopal

    2017-04-13

    Hemin is a unique model compound of heme proteins carrying out variable biological functions. Here, the excited state relaxation dynamics of heme model compounds in the ferric form are systematically investigated by changing the axial ligand (Cl/Br), the peripheral substituent (vinyl/ethyl-meso), and the solvent (methanol/DMSO) using femtosecond pump-probe spectroscopy upon excitation at 380 nm. The relaxation time constants of these model compounds are obtained by global analysis. Excited state deactivation pathway of the model compounds comprising the decay of the porphyrin excited state (S*) to ligand to metal charge transfer state (LMCT, τ1), back electron transfer from metal to ligand (MLCT, τ2), and relaxation to the ground state through different electronic spin states of iron (τ3 and τ4) are proposed along with the vibrational cooling processes. This is based on the excited state absorption spectral evolution, similarities between the transient absorption spectra of the ferric form and steady state absorption spectra of the low-spin ferrous form, and the data analysis. The observation of an increase of all the relaxation time constants in DMSO compared to the methanol reflects the stabilization of intermediate states involved in the electronic relaxation. The transient absorption spectra of met-myoglobin are also measured for comparison. Thus, the transient absorption spectra of these model compounds reveal the involvement of multiple iron spin states in the electronic relaxation dynamics, which could be an alternative pathway to the ground state beside the vibrational cooling processes and associated with the inherent features of the heme b type.

  16. Active Hexose Correlated Compound Activates Immune Function to Decrease Chlamydia trachomatis Shedding in a Murine Stress Model

    OpenAIRE

    Belay, Tesfaye; Fu, Chih-Lung; Woart, Anthony

    2015-01-01

    A cold-induced stress mouse model for investigating chlamydia genital infection and immune response analysis was established in our laboratory. Previous results showed that cold-induced stress results in suppression of the immune response and increased intensity of chlamydia genital infection in the mouse model. The purpose of the present study was to evaluate the potential therapeutic value of active hexose correlated compound (AHCC) against chlamydia genital infection in mice. AHCC is an ex...

  17. A kinetic model for the formation of hierarchical nanostructures during the evaporation of phase-forming compound solutions

    Science.gov (United States)

    Melikhov, I. V.; Alekseeva, O. V.; Rudin, V. N.; Kozlovskaya, E. D.; Noskov, A. V.

    2016-03-01

    A kinetic model for the precipitation of a dispersed compound from solutions is formulated, based on a description of the evolution in the function of its particle distribution according to its states during precipitation. A boundary problem about the precipitation of a compound during the evaporation of a solvent from a solution under conditions in which the rate of aggregate formation is high is considered. The solution to this boundary problem can be used to describe the formation of a film of polystyrene during the evaporation of its solution in toluene and o-xylene deposited onto a substrate.

  18. Soot Nanoparticles Could Partake in Nucleation of Biogenic Particles in the Atmosphere: Using Fullerene as a Model Compound

    Directory of Open Access Journals (Sweden)

    Yiwen Liu

    2016-03-01

    Full Text Available The detection of existence of fullerenes (C60 and C70 makes it necessary to explore whether soot nanoparticles can participate in new nanometer-sized particle formation and growth in the atmosphere. This study describes a theoretical investigation at multiple levels on the role of the fullerenes (as model compounds to represent nanoparticles of soot in the formation of complexes with a common atmospheric nucleating precursor (sulfuric acid, SA and a biogenic organic acid (cis-pinonic acid, CPA, as well as initial growth of nano-sized biogenic aerosols. Quantum chemical density-functional theory calculations identify the formation of stable fullerene-[CPA-SA] ternary complexes, which likely leads to an enhanced nucleation of SA with CPA. Relevant thermochemical parameters including the changes of Gibbs free energy, enthalpy, and entropy for the complex formation also support that fullerene-[CPA-SA] is most likely to be a newly formed nuclei. The sizes of the critical nucleus of the fullerene-[CPA-SA-H2O] systems were found to be approximately 1.3 nm by large-scale molecular dynamics simulations. This study may provide a new insight into the mechanisms underlying the formation of new particle in the atmospheric environment.

  19. Quantitative analysis of the brain-targeted delivery of drugs and model compounds using nano-delivery systems.

    Science.gov (United States)

    Kozlovskaya, Luba; Stepensky, David

    2013-10-10

    The blood-brain barrier (BBB) prevents drugs' permeability into the brain and limits management of brain diseases. Specialized drug delivery systems (DDSs) are utterly required to overcome this barrier and to achieve efficient delivery of therapeutic agents to the brain. For this purpose, drug-encapsulating nanoparticles or vesicles, drug conjugates and other types of DDSs are being developed by many research groups worldwide. However, efficiency of the brain drug/DDS delivery and targeting is usually presented in indirect and vague form and it is hard to quantitatively estimate it based on the reported data. We searched for the scientific papers that were published in 1970-2012 that reported delivery of drugs or model compounds to the brain following systemic administration of DDSs via parenteral routes and contained quantitative data on brain drug/DDS delivery and targeting efficiency. We identified 123 publications that matched the search criteria and analyzed their experimental settings, formulation types, analytical methods, and the claimed efficiencies of drug/DDS brain targeting (brain/plasma or brain/tissue concentration ratios) and brain accumulation (% of the administered dose that accumulated in the brain). Based on the outcomes of this analysis, we describe the major research trends, discuss the efficiencies of the different drug/DDS brain targeting approaches, and provide recommendations for quantitative assessment of brain-targeting DDSs in the appropriately designed studies. © 2013.

  20. Volatile organic compounds enhance allergic airway inflammation in an experimental mouse model.

    Directory of Open Access Journals (Sweden)

    Ulrike Bönisch

    Full Text Available BACKGROUND: Epidemiological studies suggest an association between exposure to volatile organic compounds (VOCs and adverse allergic and respiratory symptoms. However, whether VOCs exhibit a causal role as adjuvants in asthma development remains unclear. METHODS: To investigate the effect of VOC exposure on the development of allergic airway inflammation Balb/c mice were exposed to VOCs emitted by new polyvinylchloride (PVC flooring, sensitized with ovalbumin (OVA and characterized in acute and chronic murine asthma models. Furthermore, prevalent evaporated VOCs were analyzed and mice were exposed to selected single VOCs. RESULTS: Exposure of mice to PVC flooring increased eosinophilic lung inflammation and OVA-specific IgE serum levels compared to un-exposed control mice. The increased inflammation was associated with elevated levels of Th2-cytokines. Long-term exposure to PVC flooring exacerbated chronic airway inflammation. VOCs with the highest concentrations emitted by new PVC flooring were N-methyl-2-pyrrolidone (NMP and 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (TXIB. Exposure to NMP or TXIB also increased the allergic immune response in OVA-sensitized mice. In vitro or in vivo exposure to NMP or TXIB reduced IL-12 production in maturing dendritic cells (DCs and enhanced airway inflammation after adoptive DC transfer into Balb/c mice. At higher concentrations both VOCs induced oxidative stress demonstrated by increased isoprostane and glutathione-S-transferase-pi1 protein levels in the lung of non-sensitized mice. Treatment of PVC flooring-exposed mice with N-acetylcysteine prevented the VOC-induced increase of airway inflammation. CONCLUSIONS: Our results demonstrate that exposure to VOCs may increase the allergic immune response by interfering with DC function and by inducing oxidative stress and has therefore to be considerate as risk factor for the development of allergic diseases.

  1. Thermodynamic characterization of the biocompatible ionic liquid effects on protein model compounds and their functional groups.

    Science.gov (United States)

    Attri, Pankaj; Venkatesu, Pannuru

    2011-04-14

    The stability of proteins under co-solvent conditions is dependant on the nature of the co-solvent; the co-solvent can alter a protein's properties and structural effects through bimolecular interactions between its functional groups and co-solvent particles. Ionic liquids (ILs) represent a rather diverse class of co-solvents that are combinations of different ions, which are liquids at or close to room temperature. To quantify the bimolecular interactions of protein functional groups with biocompatible ILs, we report the systematic and quantitative apparent transfer free energies (ΔG'(tr)) of a homologous series of cyclic dipeptides (CDs) from water to aqueous solutions of ILs through solubility measurements, as a function of IL concentration at 25 °C under atmospheric pressure. The materials investigated in the present work included the CDs of cyclo(Gly-Gly), cyclo(Ala-Gly), cyclo(Ala-Ala), cyclo(Leu-Ala), and cyclo(Val-Val). The ILs used such as diethylammonium acetate ([Et(2)NH][CH(3)COO], DEAA), triethylammonium acetate ([Et(3)NH][CH(3)COO], TEAA), diethylammonium dihydogen phosphate ([Et(3)NH][H(2)PO(4)], DEAP), triethylammonium dihydogen phosphate ([Et(3)NH][H(2)PO(4)], TEAP), diethylammonium sulfate ([Et(3)NH][HSO(4)], DEAS) and triethylammonium sulfate ([Et(3)NH][HSO(4)], TEAS). We observed positive values of ΔG'(tr) for CDs from water to ILs, indicating that interactions between ILs and CDs are unfavourable, which leads to stabilization of the native structure of CDs. The experimental results were further used for estimating the transfer free energies (Δg'(tr)) of the peptide bond (-CONH-), the peptide backbone unit (-CH(2)C=ONH-), and various functional groups from water to IL solutions. Our results explicitly elucidate that a series of all ammonium ILs act as stabilizers for tested model compounds through the exclusion of ILs from CDs surface.

  2. Modeling of experimental data on trace elements and organic compounds content in industrial waste dumps.

    Science.gov (United States)

    Smoliński, Adam; Drobek, Leszek; Dombek, Václav; Bąk, Andrzej

    2016-11-01

    The main objective of the study presented was to investigate the differences between 20 mine waste dumps located in the Silesian Region of Poland and Czech Republic, in terms of trace elements and polycyclic aromatic hydrocarbons contents. The Principal Component Analysis and Hierarchical Clustering Analysis were applied in exploration of the studied data. Since the data set was affected by outlying objects, the employment of a relevant analysis strategy was necessary. The final PCA model was constructed with the use of the Expectation-Maximization iterative approach preceded by a correct identification of outliers. The analysis of the experimental data indicated that three mine waste dumps located in Poland were characterized by the highest concentrations of dibenzo(g,h,i)anthracene and benzo(g,h,i)perylene, and six objects located in Czech Republic and three objects in Poland were distinguished by high concentrations of chrysene and indeno (1.2.3-cd) pyrene. Three of studied mine waste dumps, one located in Czech Republic and two in Poland, were characterized by low concentrations of Cr, Ni, V, naphthalene, acenaphthene, fluorene, phenanthrene, anthracene, fluoranthen, benzo(a)anthracene, chrysene, benzo (b) fluoranthene, benzo (k) fluoranthene, benzo(a)pyrene, dibenzo(g,h,i)anthracene, benzo(g,h,i)perylene and indeno (1.2.3-cd) pyrene in comparison with the remaining ones. The analysis contributes to the assessment and prognosis of ecological and health risks related to the emission of trace elements and organic compounds (PAHs) from the waste dumps examined. No previous research of similar scope and aims has been reported for the area concerned.

  3. Radiation chemistry of salicylic and methyl substituted salicylic acids: Models for the radiation chemistry of pharmaceutical compounds

    Science.gov (United States)

    Ayatollahi, Shakiba; Kalnina, Daina; Song, Weihua; Turks, Maris; Cooper, William J.

    2013-11-01

    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)×109, (1.07±0.07)×1010, (7.48±0.17)×109, (7.31±0.29)×109, (5.47±0.25)×109, (6.94±0.10)×109 (M-1 s-1), respectively. The hydrated electron reaction rate constants were measured (3.02±0.10)×109, (8.98±0.27)×109, (5.39±0.21)×109, (4.33±0.17)×109, (4.72±0.15)×109, (1.42±0.02)×109 (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.

  4. A Novel Zebrafish Model to Provide Mechanistic Insights into the Inflammatory Events in Carrageenan-Induced Abdominal Edema

    Science.gov (United States)

    Huang, Shi-Ying; Feng, Chien-Wei; Hung, Han-Chun; Chakraborty, Chiranjib; Chen, Chun-Hong; Chen, Wu-Fu; Jean, Yen-Hsuan; Wang, Hui-Min David; Sung, Chun-Sung; Sun, Yu-Min; Wu, Chang-Yi; Liu, Wangta; Hsiao, Chung-Der; Wen, Zhi-Hong

    2014-01-01

    A suitable small animal model may help in the screening and evaluation of new drugs, especially those from natural products, which can be administered at lower dosages, fulfilling an urgent worldwide need. In this study, we explore whether zebrafish could be a model organism for carrageenan-induced abdominal edema. The research results showed that intraperitoneal (i.p.) administration of 1.5% λ-carrageenan in a volume of 20 µL significantly increased abdominal edema in adult zebrafish. Levels of the proinflammatory proteins tumor necrosis factor-α (TNF-α) and inducible nitric oxide synthase (iNOS) were increased in carrageenan-injected adult zebrafish during the development of abdominal edema. An associated enhancement was also observed in the leukocyte marker, myeloperoxidase (MPO). To support these results, we further observed that i.p. methylprednisolone (MP; 1 µg), a positive control, significantly inhibited carrageenan-induced inflammation 24 h after carrageenan administration. Furthermore, i.p. pretreatment with either an anti-TNF-α antibody (1∶5 dilution in a volume of 20 µL) or the iNOS-selective inhibitor aminoguanidine (AG; 1 µg) inhibited carrageenan-induced abdominal edema in adult zebrafish. This new animal model is uncomplicated, easy to develop, and involves a straightforward inducement of inflammatory edema for the evaluation of small volumes of drugs or test compounds. PMID:25141004

  5. A novel zebrafish model to provide mechanistic insights into the inflammatory events in carrageenan-induced abdominal edema.

    Directory of Open Access Journals (Sweden)

    Shi-Ying Huang

    Full Text Available A suitable small animal model may help in the screening and evaluation of new drugs, especially those from natural products, which can be administered at lower dosages, fulfilling an urgent worldwide need. In this study, we explore whether zebrafish could be a model organism for carrageenan-induced abdominal edema. The research results showed that intraperitoneal (i.p. administration of 1.5% λ-carrageenan in a volume of 20 µL significantly increased abdominal edema in adult zebrafish. Levels of the proinflammatory proteins tumor necrosis factor-α (TNF-α and inducible nitric oxide synthase (iNOS were increased in carrageenan-injected adult zebrafish during the development of abdominal edema. An associated enhancement was also observed in the leukocyte marker, myeloperoxidase (MPO. To support these results, we further observed that i.p. methylprednisolone (MP; 1 µg, a positive control, significantly inhibited carrageenan-induced inflammation 24 h after carrageenan administration. Furthermore, i.p. pretreatment with either an anti-TNF-α antibody (1∶5 dilution in a volume of 20 µL or the iNOS-selective inhibitor aminoguanidine (AG; 1 µg inhibited carrageenan-induced abdominal edema in adult zebrafish. This new animal model is uncomplicated, easy to develop, and involves a straightforward inducement of inflammatory edema for the evaluation of small volumes of drugs or test compounds.

  6. Influence of complexation between amylose and a flavored model sponge cake on the degree of aroma compound release.

    Science.gov (United States)

    Pozo-Bayon, María-Angeles; Biais, Benoît; Rampon, Vincent; Cayot, Nathalie; Le Bail, Patricia

    2008-08-13

    Flavoring is used in the food industry to reinforce the aroma profile of baked cereal goods. During the processing of such products, interactions between starch and aroma compounds can occur, and this may have an impact on aroma release and perception. In the present study, 20 aroma compounds were tested to establish whether they formed complexes with amylose. The structure of the complexes was determined by wide-angle X-ray scattering (WAXS). A cocomplexation study proved that several complexing compounds could be present in the same crystalline aggregate. WAXS and differential scanning calorimetry (DSC) experiments were performed in a flavored model sponge cake at different steps of processing and showed that aroma compounds might form complexes with amylose in a sponge cake as they can do in simple system containing only amylose. Some of the aroma compounds trapped in the sponge cake were quantified, and their release behavior was followed by headspace analysis. The V-type structure could partly explain aroma retention in the product and the rate of aroma release.

  7. 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.

  8. 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

  9. An Extended, Boolean Model of the Septation Initiation Network in S.Pombe Provides Insights into Its Regulation.

    Science.gov (United States)

    Chasapi, Anastasia; Wachowicz, Paulina; Niknejad, Anne; Collin, Philippe; Krapp, Andrea; Cano, Elena; Simanis, Viesturs; Xenarios, Ioannis

    2015-01-01

    Cytokinesis in fission yeast is controlled by the Septation Initiation Network (SIN), a protein kinase signaling network using the spindle pole body as scaffold. In order to describe the qualitative behavior of the system and predict unknown mutant behaviors we decided to adopt a Boolean modeling approach. In this paper, we report the construction of an extended, Boolean model of the SIN, comprising most SIN components and regulators as individual, experimentally testable nodes. The model uses CDK activity levels as control nodes for the simulation of SIN related events in different stages of the cell cycle. The model was optimized using single knock-out experiments of known phenotypic effect as a training set, and was able to correctly predict a double knock-out test set. Moreover, the model has made in silico predictions that have been validated in vivo, providing new insights into the regulation and hierarchical organization of the SIN.

  10. 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…

  11. Evaluating the Environmental Health Effect of Bamboo-Derived Volatile Organic Compounds through Analysis the Metabolic Indices of the Disorder Animal Model

    Institute of Scientific and Technical Information of China (English)

    GUO Ming; HU Zheng Qing; STRONG P James; SMIT Anne-Marie; XU Jian Wei; FAN Jun; WANG Hai Long

    2015-01-01

    Objective To identify the bamboo VOCs (volatile organic compounds) effect on animal physiological indices, which associated with human health. Methods GC/MS was used to analyze the volatile organic compounds from Moso bamboo (Phyllostachys heterocyla cv. pubescens). The effect of VOCs on environmental health was evaluated by analyzing the metabolic indices of the type 2 diabetic mouse model. Results Spectra of VOC generated by GC/MS were blasted against an in-house MS library confirming the identification of 33 major components that were manually validated. The relative constituent compounds as a percentage of total VOCs determined were alcohols (34.63%), followed by ether (22.02%), aldehyde (15.84%), ketone (11.47%), ester (4.98%), terpenoid (4.38%), and acids (3.83%). Further experimentation established that the metabolic incidence of the disease can be improved if treated with vanillin, leaf alcohol,β-ionone and methyl salicylate. The effects of these VOCs on type 2 diabetes were evident in the blood lipid and blood glucose levels. Conclusion Our model suggests that VOCs can potentially control the metabolic indices in type 2 diabetes mice. This experiment data also provides the scientific basis for the comprehensive utilization of ornamental bamboos and some reference for other similar study of environmental plants.

  12. A Naturally-Derived Compound Schisandrin B Enhanced Light Sensation in the pde6c Zebrafish Model of Retinal Degeneration.

    Directory of Open Access Journals (Sweden)

    Liyun Zhang

    Full Text Available Retinal degeneration is often progressive. This feature has provided a therapeutic window for intervention that may extend functional vision in patients. Even though this approach is feasible, few promising drug candidates are available. The scarcity of new drugs has motivated research to discover novel compounds through different sources. One such example is Schisandrin B (SchB, an active component isolated from the five-flavor fruit (Fructus Schisandrae that is postulated in traditional Chinese medicines to exert prophylactic visual benefit. This SchB benefit was investigated in this study in pde6cw59, a zebrafish retinal-degeneration model. In this model, the pde6c gene (phosphodiesterase 6C, cGMP-specific, cone, alpha prime carried a mutation which caused cone degeneration. This altered the local environment and caused the bystander rods to degenerate too. To test SchB on the pde6cw59 mutants, a treatment concentration was first determined that would not cause morphological defects, and would initiate known physiological response. Then, the mutants were treated with the optimized SchB concentration before the appearance of retinal degeneration at 3 days postfertilization (dpf. The light sensation of animals was evaluated at 6 dpf by the visual motor response (VMR, a visual startle that could be initiated by drastic light onset and offset. The results show that the VMR of pde6cw59 mutants towards light onset was enhanced by the SchB treatment, and that the initial phase of the enhancement was primarily mediated through the mutants' eyes. Further immunostaining analysis indicates that the treatment specifically reduced the size of the abnormally large rods. These observations implicate an interesting hypothesis: that the morphologically-improved rods drive the observed VMR enhancement. Together, these investigations have identified a possible visual benefit of SchB on retinal degeneration, a benefit that can potentially be further developed to

  13. A Naturally-Derived Compound Schisandrin B Enhanced Light Sensation in the pde6c Zebrafish Model of Retinal Degeneration.

    Science.gov (United States)

    Zhang, Liyun; Xiang, Lue; Liu, Yiwen; Venkatraman, Prahatha; Chong, Leelyn; Cho, Jin; Bonilla, Sylvia; Jin, Zi-Bing; Pang, Chi Pui; Ko, Kam Ming; Ma, Ping; Zhang, Mingzhi; Leung, Yuk Fai

    2016-01-01

    Retinal degeneration is often progressive. This feature has provided a therapeutic window for intervention that may extend functional vision in patients. Even though this approach is feasible, few promising drug candidates are available. The scarcity of new drugs has motivated research to discover novel compounds through different sources. One such example is Schisandrin B (SchB), an active component isolated from the five-flavor fruit (Fructus Schisandrae) that is postulated in traditional Chinese medicines to exert prophylactic visual benefit. This SchB benefit was investigated in this study in pde6cw59, a zebrafish retinal-degeneration model. In this model, the pde6c gene (phosphodiesterase 6C, cGMP-specific, cone, alpha prime) carried a mutation which caused cone degeneration. This altered the local environment and caused the bystander rods to degenerate too. To test SchB on the pde6cw59 mutants, a treatment concentration was first determined that would not cause morphological defects, and would initiate known physiological response. Then, the mutants were treated with the optimized SchB concentration before the appearance of retinal degeneration at 3 days postfertilization (dpf). The light sensation of animals was evaluated at 6 dpf by the visual motor response (VMR), a visual startle that could be initiated by drastic light onset and offset. The results show that the VMR of pde6cw59 mutants towards light onset was enhanced by the SchB treatment, and that the initial phase of the enhancement was primarily mediated through the mutants' eyes. Further immunostaining analysis indicates that the treatment specifically reduced the size of the abnormally large rods. These observations implicate an interesting hypothesis: that the morphologically-improved rods drive the observed VMR enhancement. Together, these investigations have identified a possible visual benefit of SchB on retinal degeneration, a benefit that can potentially be further developed to extend

  14. Assessment of regional influence from a petrochemical complex by modeling and fingerprint analysis of volatile organic compounds (VOCs)

    Science.gov (United States)

    Su, Yuan-Chang; Chen, Sheng-Po; Tong, Yu-Huei; Fan, Chen-Lun; Chen, Wei-Hao; Wang, Jia-Lin; Chang, Julius S.

    2016-09-01

    This study aimed to demonstrate a strategy to investigate the influence of volatile organic compounds (VOCs) on its neighboring districts from a gigantic petrochemical complex. Monitoring of the VOCs in the region was achieved by a nine-station network, dubbed photochemical assessment measurement stations (PAMS), which produced speciated mixing ratios of 54 non-methane hydrocarbons (NMHCs) to represent VOCs with an hourly resolution within a 20 km radius. One-year (2013/10/1-2014/9/30) worth of PAMS data from the network were used in forms of total NMHCs (called PAMS-TNMHC) and speciated mixing ratios. Three dimensional modeling coupled with PAMS measurements successfully elucidated how the study domain was affected by the petrochemical complex and distant sources under three typical seasonal wind patterns: northeast monsoonal, southwest monsoonal, and local-circulation. More exquisite analysis of influence on the neighboring districts was permitted with the use of speciated mixing ratios of VOCs provided by the PAMS network. The ratios of ethylene/acetylene (E/A) > 3 and propylene/acetylene (P/A) > 1.5 were used as indicators to reveal the PAMS sites affected by the petrochemical emissions. Consequently, the hourly speciated data from the nine PAMS sites enabled a finer assessment of the districts affected by the complex to calculate the percent time of influence (dubbed TI%) for all the sites (districts). It was found that the region was more affected by the complex under both the northeast monsoonal and the local-circulation wind types with some of the PAMS sites greater than 5% for the TI%. By contrast, influence on the region was found minimal under the southwest monsoonal flow with the TI% small than 1.5% across all sites. This study successfully devised a method of assessment with the use of speciated measurements of selected VOCs and modeling to assess the influence of a prominent source on the neighboring districts by filtering out irrelevant sources under

  15. A model explaining and predicting lamb flavour from the aroma-active chemical compounds released upon grilling light lamb loins.

    Science.gov (United States)

    Bueno, Mónica; Campo, M Mar; Cacho, Juan; Ferreira, Vicente; Escudero, Ana

    2014-12-01

    The objective of the work is to understand the role of the different aroma compounds in the perception of the local "lamb flavour" concept. For this, a set of 70 loins (Longissimus dorsi) from approximately seventy day-old Rasa Aragonesa male lambs were grilled and the aroma-active chemicals released during the grilling process were trapped and analyzed. Carbonyl compounds were derivatizated and determined by GC-NCI-MS, whereas other aromatic compounds were directly analyzed by GC-GC-MS. Odour activity values (OAVs) were calculated using their odour threshold values in air. Lamb flavour could be satisfactory explained by a partial least-squares model (74% explained variance in cross-validation) built by the OAVs of 32 aroma-active chemical compounds. The model demonstrates that the lamb flavour concept is the result of a complex balance. Its intensity critically and positively depends to the levels of volatile fatty acids and several dimethylpyrazines while is negatively influenced by the different alkenals and alkadienals. (E,E)-2,4-decadienal and (E)-2-nonenal showed top OAVs.

  16. 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.

  17. 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.

  18. Synthesis and optical properties of biphenylene ethynylene co-polymers and their model compounds

    Indian Academy of Sciences (India)

    Okhil K Nag; Kazi M Anis-Ul-Haque; Dipen Debnath; Rockshana Begum; Muhammad Younus; Nazia Chawdhury; Gabriele Kociok-Köhn; Paul R Raithby

    2015-03-01

    A new series of biphenylene ethynylene co-polymers, poly(2,5-dialkoxy-4-phenyleneethynylene-4,4-biphenyleneethynylene)s of the general formula [-C≡-4-C6H4-C6H4-4-C≡C-C6H2(2,5-OR)2-]n (R=C4H9 P1, C8H17 P2) has been synthesized using a palladium/copper catalyzed coupling reaction between HC≡-4-C6H4-C6H4-4-C≡C-H and IC6H2(2,5-OR)2I. The new co-polymer [-C≡C-C6H2(2,5-OC8H17)2-C≡C-C6H2(2,5-OC4H9)2-]n P5 has also been formed where different alkoxy substituents are present on alternate arene rings in the same polymer backbone. All the polymers were characterized by IR, 1H and 13C NMR spectroscopy and by GPC. The model compounds C6H5-4-C6H4-C≡C-C6H2(2,5-OR)2-4-C6H4-C6H5 (R=C4H9 M1, C8H17 M2) have also been prepared by the reaction between C6H5-4-C6H4-C≡CH and IC6H2(2,5-OR)2I. Single crystal X-ray structures of M1, M2 and Me3Si-C≡C-4-C6H4-C6H4-4-C≡CSiMe3 were determined with a view to obtain a better understanding of the molecular and intermolecular interactions in the solid state which has been used to explain the optical properties of the polymers derived from them. The absorption and photoluminescence spectra of the polymers, P1, P2 and P5 showed that the lowest energy band is blue shifted due to the introduction of biphenylene fragments into the alkoxy substituted poly(ethynylenephenylene)s.

  19. Stress-based viscoelastic master curve construction of model tire tread compounds

    NARCIS (Netherlands)

    Maghami, S.; Dierkes, Wilma K.; Noordermeer, Jacobus W.M.; Tolpekina, T.V.; Schultz, S.; Gögelein, C.; Wrana, C.; 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

  20. Transition metal catalyzed oxidation of Alcell lignin, soda lignin, and lignin model compounds in ionic liquids

    NARCIS (Netherlands)

    Zakzeski, J.|info:eu-repo/dai/nl/326160256; Jongerius, A.L.|info:eu-repo/dai/nl/325840202; Weckhuysen, B.M.|info:eu-repo/dai/nl/285484397

    2013-01-01

    Lignin is a component of lignocellulosic biomass from which important aromatic compounds can potentially be obtained. In the present work, Alcell and soda lignin were dissolved in the ionic liquid 1-ethyl-3-methylimidazolium diethylphosphate (EMIM DEP) and subsequently oxidized using several transit

  1. Removal of volatile organic compounds in vertical flow filters: predictions from Reactive Transport Modeling

    NARCIS (Netherlands)

    De Biase, C.; Maier, U.; Baeder-Bederski, O.; Bayer, P.; Oswald, S.E.; Thullner, M.

    2011-01-01

    Vertical flow filters are containers filled with porous medium that are recharged from top and drained at the bottom, and are operated at partly saturated conditions. They have recently been suggested as treatment technology for groundwater containing volatile organic compounds (VOCs). Numerical rea

  2. Removal of volatile organic compounds in vertical flow filters: predictions from Reactive Transport Modeling

    NARCIS (Netherlands)

    De Biase, C.; Maier, U.; Baeder-Bederski, O.; Bayer, P.; Oswald, S.E.; Thullner, M.

    2011-01-01

    Vertical flow filters are containers filled with porous medium that are recharged from top and drained at the bottom, and are operated at partly saturated conditions. They have recently been suggested as treatment technology for groundwater containing volatile organic compounds (VOCs). Numerical rea

  3. 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

  4. Ab-initio modeling of an anion $C_{60}^-$ pseudopotential for fullerene-based compounds

    CERN Document Server

    Vrubel, I I; Ivanov, V K

    2015-01-01

    A pseudopotential of $C_{60}^-$ has been constructed from ab-initio quantum-mechanical calculations. Since the obtained pseudopotential can be easily fitted by rather simple analytical approximation it can be effectively used both in classical and quantum molecular dynamics of fullerene-based compounds.

  5. Transition metal catalyzed oxidation of Alcell lignin, soda lignin, and lignin model compounds in ionic liquids

    NARCIS (Netherlands)

    Zakzeski, J.|info:eu-repo/dai/nl/326160256; Jongerius, A.L.|info:eu-repo/dai/nl/325840202; Weckhuysen, B.M.|info:eu-repo/dai/nl/285484397

    2013-01-01

    Lignin is a component of lignocellulosic biomass from which important aromatic compounds can potentially be obtained. In the present work, Alcell and soda lignin were dissolved in the ionic liquid 1-ethyl-3-methylimidazolium diethylphosphate (EMIM DEP) and subsequently oxidized using several

  6. Removal of volatile organic compounds in vertical flow filters: predictions from Reactive Transport Modeling

    NARCIS (Netherlands)

    De Biase, C.; Maier, U.; Baeder-Bederski, O.; Bayer, P.; Oswald, S.E.; Thullner, M.

    2011-01-01

    Vertical flow filters are containers filled with porous medium that are recharged from top and drained at the bottom, and are operated at partly saturated conditions. They have recently been suggested as treatment technology for groundwater containing volatile organic compounds (VOCs). Numerical

  7. Application of a Pyroprobe-Deuterium NMR System: Deuterium Tracing and Mechanistic Study of Upgrading Process for Lignin Model Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ben, Haoxi; Jarvis, Mark W.; Nimlos, Mark R.; Gjersing, Erica L.; Sturgeon, Matthew R.; Foust, Thomas D.; Ragauskas, Arthur J.; Biddy, Mary J.

    2016-04-21

    In this study, a pyroprobe-deuterium (2H) NMR system has been used to identify isotopomer products formed during the deuteration and ring opening of lignin model compounds. Several common model compounds for lignin and its upgraded products, including guaiacol, syringol, toluene, p-xylene, phenol, catechol, cyclohexane, methylcyclohexane, and methylcyclopentane, have been examined for selective ring opening. Similar pathways for upgrading of toluene and p-xylene has been found, which will undergo hydrogenation, methyl group elimination, and ring opening process, and benzene, cyclohexane, and methylcyclohexane have been found as major intermediates before ring opening. Very interestingly, the 2H NMR analysis for the deuterium-traced ring opening of catechol on Ir/..gamma..-Al2O3 is almost identical to the ring opening process for phenol. The ring opening processes for guaiacol and syringol appeared to be very complicated, as expected. Benzene, phenol, toluene, cyclohexane, and methylcyclohexane have been determined to be the major products.

  8. Anthocyanins: Model Compounds for Learning about More than pH

    Science.gov (United States)

    Curtright, Robert; Rynearson, James A.; Markwell, John

    1996-04-01

    We have all experienced anthocyanins as a part of the natural beauty of the plant world. Anthocyanins provide a startling contrast to an otherwise green world producing the beauty of garden-variety flowers, wildflowers, and the blazing colors of many trees, bushes, and berries. We believe that anthocyanins deserve a more prominent role as models for engaging student interest in basic chemical principles. In recent years it has become common to use anthocyanins as pH indicators. We believe that chemistry teachers can capitalize further on the natural interest of students in anthocyanin pigments to design meaningful lessons involving chromatography and hydrolysis. This article focuses on the use of anthocyanins in chromatography and hydrolysis.

  9. 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...... of the model comprise temperature, acentric factor, critical pressure, normal boiling temperature, and molecular weight. Nearly 80% of the data set (15,221 data) is randomly assigned to develop the model equation, 10% of the data set (1902 data) is used to validate the model, and the remaining data (1902 data......) were implemented to evaluate its predictive power. The average absolute relative deviation of the model results from the DIPPR 801 data is less than 9%. In terms of simplicity and wide range of applicability, this empirical model shows acceptable accuracy. © 2012 American Institute of Chemical...

  10. [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.

  11. Does brain slices from pentylenetetrazole-kindled mice provide a more predictive screening model for antiepileptic drugs?

    Science.gov (United States)

    Hansen, Suzanne L; Sterjev, Zoran; Werngreen, Marie; Simonsen, Bodil J; Knudsen, Katrine E; Nielsen, Ane H; Pedersen, Mikael E; Badolo, Lassiana; Kristiansen, Uffe; Vestergaard, Henrik T

    2012-05-05

    The cortical wedge is a commonly applied model for in vitro screening of new antiepileptic drugs (AEDs) and has been extensively used in characterization of well-known AEDs. However, the predictive validity of this model as a screening model has been questioned as, e.g., carbamazepine has been reported to lack effect in this model. The neuroplastic changes induced in acute and chronic animal models of epilepsy are known to affect the pharmacological profile of AEDs in vivo. Hence, we investigated whether brain slices from pentylenetetrazole (PTZ)-kindled animals could provide a more predictive screening model for AEDs. To this end, we compared the in vitro and in vivo pharmacological profile of several selected AEDs (phenobarbital, phenytoin, tiagabine, fosphenytoin, valproate, and carbamazepine) along with citalopram using the PTZ-kindled model and brain slices from naïve, saline-injected and PTZ-kindled mice. Our data suggest that the use of slices from PTZ-kindled mice in the cortical wedge does not increase the predictive validity of the model as an in vitro screening model for AEDs. Traditionally, the incidence of certain seizure types is widely used as a measure to characterize drug action in animal models of epilepsy. In our study, the anticonvulsant effect of the AEDs was investigated in vivo using several observational parameters (i.e., incidence and duration of convulsions, latency to clonic convulsions, and severity of convulsions). We found that including the observational parameter "severity" offered important additional information about the drug profile that would otherwise be lost if only a single parameter as "incidence" was used.

  12. Mass spectrometry and /sup 13/C nuclear magnetic resonance spectroscopy of compounds modeling the glycopeptide linkage of glycoproteins

    Energy Technology Data Exchange (ETDEWEB)

    Blumberg, K.; Bush, C.A.

    1982-01-15

    The properties of several compounds useful as models for three-dimensional conformational studies and the investigation of the chemical degradation of glycopeptide linkages both of the N- and O-glycosidic type are described. Using the method of differential chemical shift in H/sub 2/O and D/sub 2/O as solvents, the carbon NMR spectrum of N-acetylglucosaminylasparagine, 1-N-acetyl-..beta..-D-glucopyranosylamine, and 1-N-acetyl-2-acetamido-..beta..-D-glycopyranosylamine has been assigned. Electron impact mass spectra of the peracetylated derivatives of the latter two compounds show a peak apparently unique to glycopyranosylamides at m/e = 269, no analog of which is observed in the mass spectra of other peracetylated sugars. As models of the ..cap alpha..-O-glycosidic linkage, fully assigned carbon NMR spectra of ..cap alpha..-methyl-N-acetylgalactosamine (GalNAc), ..cap alpha..-methyl-3-O-methyl GalNAc, and -GlcNAc as well as the disaccharide Glc-..beta..-l ..-->.. 3 GalNAc are reported. Because certain anomalies in the chemical shifts and /sup 1/J/sub CH/ observed in the disaccharide and in O-glycosylated glycoproteins are not observed in the simple model compounds, they may result from conformational interactions in the glycopeptides.

  13. 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.

  14. Spectroscopic, structural characterizations and antioxidant capacity of the chromium (III) niacinamide compound as a diabetes mellitus drug model.

    Science.gov (United States)

    Refat, Moamen S; El-Megharbel, Samy M; Hussien, M A; Hamza, Reham Z; Al-Omar, Mohamed A; Naglah, Ahmed M; Afifi, Walid M; Kobeasy, Mohamed I

    2017-02-15

    New binuclear chromium (III) niacinamide compound with chemical formula [Cr2(Nic)(Cl)6(H2O)4]·H2O was obtained upon the reaction of chromium (III) chloride with niacinamide (Nic) in methanol solvent at 60°C. The proposed structure was discussed with the help of microanalytical analyses, conductivity, spectroscopic (FT-IR and UV-vis.), magnetic calculations, thermogravimetric analyses (TG/TGA), and morphological studies (X-ray of solid powder and scan electron microscopy. The infrared spectrum of free niacinamide in comparison with its chromium (III) compound indicated that the chelation mode occurs via both nitrogen atoms of pyridine ring and primary -NH2 group. The efficiency of chromium (III) niacinamide compound in decreasing of glucose level of blood and HbA1c in case of diabetic rats was checked. The ameliorating gluconeogenic enzymes, lipid profile and antioxidant defense capacities are considered as an indicator of the efficiency of new chromium (III) compound as antidiabetic drug model.

  15. Spectroscopic, structural characterizations and antioxidant capacity of the chromium (III) niacinamide compound as a diabetes mellitus drug model

    Science.gov (United States)

    Refat, Moamen S.; El-Megharbel, Samy M.; Hussien, M. A.; Hamza, Reham Z.; Al-Omar, Mohamed A.; Naglah, Ahmed M.; Afifi, Walid M.; Kobeasy, Mohamed I.

    2017-02-01

    New binuclear chromium (III) niacinamide compound with chemical formula [Cr2(Nic)(Cl)6(H2O)4]·H2O was obtained upon the reaction of chromium (III) chloride with niacinamide (Nic) in methanol solvent at 60 °C. The proposed structure was discussed with the help of microanalytical analyses, conductivity, spectroscopic (FT-IR and UV-vis.), magnetic calculations, thermogravimetric analyses (TG/TGA), and morphological studies (X-ray of solid powder and scan electron microscopy. The infrared spectrum of free niacinamide in comparison with its chromium (III) compound indicated that the chelation mode occurs via both nitrogen atoms of pyridine ring and primary -NH2 group. The efficiency of chromium (III) niacinamide compound in decreasing of glucose level of blood and HbA1c in case of diabetic rats was checked. The ameliorating gluconeogenic enzymes, lipid profile and antioxidant defense capacities are considered as an indicator of the efficiency of new chromium (III) compound as antidiabetic drug model.

  16. 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)

    Somayeh Akbari Farmad

    2016-06-01

    Full Text Available Background 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

  17. A friction model for cold forging of aluminum, steel and stainless steel provided with conversion coating and solid film lubricant

    DEFF Research Database (Denmark)

    Bay, Niels; Eriksen, Morten; Tan, Xincai

    2011-01-01

    Adopting a simulative tribology test system for cold forging the friction stress for aluminum, steel and stainless steel provided with typical lubricants for cold forging has been determined for varying normal pressure, surface expansion, sliding length and tool/work piece interface temperature...... of normal pressure and tool/work piece interface temperature. The model is verified by process testing measuring friction at varying reduction in cold forward rod extrusion....

  18. Fourier power, subjective distance and object categories all provide plausible models of BOLD responses in scene-selective visual areas

    Directory of Open Access Journals (Sweden)

    Mark Daniel Lescroart

    2015-11-01

    Full Text Available 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 1,386 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.

  19. 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.

  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.

  1. Molecular modeling and synthesis of certain substituted aryl compounds which have a potential anticancer activity

    Directory of Open Access Journals (Sweden)

    Hosam A. Ahmed

    2011-06-01

    Conclusion: The results of this study had led to the identification of two lead compounds with good inhibitory activities that could overlay for the next generation of the inhibitors for methionine synthase. Preparation of novel potential inhibitors for the methionine synthase that have the ability to avoid the side effects of the other marketed anticancer drugs could be a good step forward towards cancer treatment.

  2. Comparative study of four QSAR models of aromatic compounds to aquatic organisms

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Quantitative structure-activity relationships (QSARs) were developed for 43 aromatic compounds toxicity to Photobacterium phosphoreum and Daphnia magna based on four methods: octanol/water partition coefficient, linear solvation energy relationship, molecular connectivity index and group contribution. Through the evaluation of four QSAR methods, LSER was proved to be the best. And it applied to the widest range of chemicals with the greatest accuracy.

  3. Pharmacokinetic Modeling of Trivalent and Hexavalent Chromium Based on Ingestion and Inhalation of Soluble Chromium Compounds.

    Science.gov (United States)

    1991-12-01

    be largely Cr(III) although some Cr(VI) exposure probably also occurs. Stainless-steel welders are exposed to nickel as well as to chromium compounds...welders are equivocal with respect to involvement of chromium, particularly since nickel in some chemical forms is an established lung carcinogen (Stern...microglobulin (Lindberg and Vesterberg, 1983), retinol-binding protein (Franchini and Mutti , 1988), B-glucuronidase ( Mutti et al., 1979), and kidney brush border

  4. Providing a theoretical basis for nanotoxicity risk analysis departing from traditional physiologically-based pharmacokinetic (PBPK) modeling

    Science.gov (United States)

    Yamamoto, Dirk P.

    The same novel properties of engineered nanoparticles that make them attractive may also present unique exposure risks. But, the traditional physiologically-based pharmacokinetic (PBPK) modeling assumption of instantaneous equilibration likely does not apply to nanoparticles. This simulation-based research begins with development of a model that includes diffusion, active transport, and carrier mediated transport. An eigenvalue analysis methodology was developed to examine model behavior to focus future research. Simulations using the physico-chemical properties of size, shape, surface coating, and surface charge were performed and an equation was determined which estimates area under the curve for arterial blood concentration, which is a surrogate of nanoparticle dose. Results show that the cellular transport processes modeled in this research greatly affect the biokinetics of nanoparticles. Evidence suggests that the equation used to estimate area under the curve for arterial blood concentration can be written in terms of nanoparticle size only. The new paradigm established by this research leverages traditional in vitro, in vivo, and PBPK modeling, but includes area under the curve to bridge animal testing results to humans. This new paradigm allows toxicologists and policymakers to then assess risk to a given exposure and assist in setting appropriate exposure limits for nanoparticles. This research provides critical understanding of nanoparticle biokinetics and allows estimation of total exposure at any toxicological endpoint in the body. This effort is a significant contribution as it highlights future research needs and demonstrates how modeling can be used as a tool to advance nanoparticle risk assessment.

  5. Adsorption of Thiophenic Compounds from Model Diesel Fuel Using Copper and Nickel Impregnated Activated Carbons

    Directory of Open Access Journals (Sweden)

    Ramin Karimzadeh

    2012-10-01

    Full Text Available Adsorption of sulfur compoundsby porous materials is an effective way to produce cleaner diesel fuel.In this study, adsorption of refractory thiophenic sulfur compounds, i.e., benzothiophene (BT, dibenzothiophene (DBT, and 4,6-dimethyldibenzothiophene (4,6-DMDBT in single-solute systems from n-hexane solutions onto metal-impregnated activated carbons was investigated. A hydrogen-treated activated carbon fiber was selectively loaded with Ni, NiO, Cu, Cu2O, and CuO species to systematically assess the impact of each metal species on the adsorption of thiophenic compounds (TC. Metal-loaded adsorbents had the same total metal contents and similar microporosities, but contained different types of copper or nickel species. All metal-loaded adsorbents showed enhanced adsorption of tested TC. Cu2O- or NiO-loaded adsorbents exhibited the highest uptakes, due to more specific interactions between Cu+ or Ni2+ species and TC molecules. The theoretical monolyer coverage of TC on the exposed Cu+ sites was estimated and compared with that calculated from the experimental data. Results suggested catalytic conversion of TC molecules to other compounds on the Cu+ sites, followed by adsorption of reaction products onto the carbon surface or multilayer accumulation of TC molecules on the Cu+sites. TC adsorption uptake of the majority of adsorbents followed the order of: 4,6-DMDBT > DBT > BT due to higher intensity of specific and non-specific interactions of larger TC molecules with adsorbents.

  6. Quinazolinone derivative: Model compound for determination of dipole moment, solvatochromism and metal ion sensing

    Science.gov (United States)

    Al-Sehemi, Abdullah G.; Pannipara, Mehboobali; Kalam, Abul

    2017-01-01

    A dihydroquinazolinone derivative 2-(2,4-Dimethoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one (1) was synthesized and characterized by 1H NMR, 13C NMR and FT-IR and its spectral, photophysical, intramolecular charge transfer characteristics were studied by absorption and emission spectroscopy. The compound exhibits significant changes in their photophysical properties depending on the solvent polarity. The observed bathochromic emission band and difference in Stokes shift on changing the polarity of the solvents clearly demonstrate the highly polar character of the excited state, which is also supported by the enhancement of dipole moment of the molecule upon photoexcitation. Solvatochromic shift methods based on Lippert-Mataga, Bakhshiev-Kawski and Reichardt's correlations were applied to calculate the ground, excited and change in dipole moments. The effect of solute-solvent interactions on compound 1 was studied using multi-parameter solvent polarity scales proposed by Kamlet-Taft and Catalan. The interactions of various metal ions on compound 1 were also studied using steady state fluorescence measurements. The emission profile reveals that it acts as on-off type fluorescent chemosensor for selective and sensitive detection of Hg2 + ions. Complexation stoichiometry and mechanism of quenching were determined from Benesi-Hildebrand and Stern-Volmer plot.

  7. A support vector machine model provides an accurate transcript-level-based diagnostic for major depressive disorder

    Science.gov (United States)

    Yu, J S; Xue, A Y; Redei, E E; Bagheri, N

    2016-01-01

    Major depressive disorder (MDD) is a critical cause of morbidity and disability with an economic cost of hundreds of billions of dollars each year, necessitating more effective treatment strategies and novel approaches to translational research. A notable barrier in addressing this public health threat involves reliable identification of the disorder, as many affected individuals remain undiagnosed or misdiagnosed. An objective blood-based diagnostic test using transcript levels of a panel of markers would provide an invaluable tool for MDD as the infrastructure—including equipment, trained personnel, billing, and governmental approval—for similar tests is well established in clinics worldwide. Here we present a supervised classification model utilizing support vector machines (SVMs) for the analysis of transcriptomic data readily obtained from a peripheral blood specimen. The model was trained on data from subjects with MDD (n=32) and age- and gender-matched controls (n=32). This SVM model provides a cross-validated sensitivity and specificity of 90.6% for the diagnosis of MDD using a panel of 10 transcripts. We applied a logistic equation on the SVM model and quantified a likelihood of depression score. This score gives the probability of a MDD diagnosis and allows the tuning of specificity and sensitivity for individual patients to bring personalized medicine closer in psychiatry. PMID:27779627

  8. 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.

  9. Simulation with Ideal Switch Models Combined with Measured Loss Data Provides a Good Estimate of Power Loss

    Institute of Scientific and Technical Information of China (English)

    StigMunk-Nielsen; Lucian; N; Tutelea; Ulrik; Jager

    2007-01-01

    Ideally, converter losses should be determined without using an excessive amount of simulation time. State-of-the-art power semiconductor models provide good accuracy,unfortunately they often require a very long simulation time. This paper describes how to estimate power losses from simulation using ideal switches combined with measured power loss data. The semiconductor behavior is put into a look-up table,which replaces the advanced semiconductor models and shortens the simulation time.To extract switching and conduction losses, a converter is simulated and the semiconductor power losses are estimated. Measurement results on a laboratory converter are compared with the estimated losses and a good agreement is shown. Using the ideal switch simulation and the post processing power estimation program,a ten to twenty fold increase in simulation speed is obtained,compared to simulations using advanced models of semiconductors.

  10. 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)

  11. Toxic Volatile Organic Compounds in Environmental Tobacco Smoke:Emission Factors for Modeling Exposures of California Populations

    Energy Technology Data Exchange (ETDEWEB)

    Daisey, J.M.; Mahanama, K.R.R.; Hodgson, A.T.

    1994-10-01

    The primary objective of this study was to measure emission factors for selected toxic air in environmental tobacco smoke (ETS) using a room-sized environmental chamber. The emissions of 23 volatile organic compounds (VOCs), including 1,3-butadiene, three aldehydes and two vapor-phase N-nitrosarnines were determined for six commercial brands of cigarettes and reference cigarette 1R4F. The commercial brands were selected to represent 62.5% of the cigarettes smoked in California. For each brand, three cigarettes were machine smoked in the chamber. The experiments were conducted over four hours to investigate the effects of aging. Emission factors of the target compounds were also determined for sidestream smoke (SS). For almost all target compounds, the ETS emission factors were significantly higher than the corresponding SS values probably due to less favorable combustion conditions and wall losses in the SS apparatus. Where valid comparisons could be made, the ETS emission factors were generally in good agreement with the literature. Therefore, the ETS emission factors, rather than the SS values, are recommended for use in models to estimate population exposures from this source. The variabilities in the emission factors (pgkigarette) of the selected toxic air contaminants among brands, expressed as coefficients of variation, were 16 to 29%. Therefore, emissions among brands were generally similar. Differences among brands were related to the smoked lengths of the cigarettes and the masses of consumed tobacco. Mentholation and whether a cigarette was classified as light or regular did not significantly affect emissions. Aging was determined not to be a significant factor for the target compounds. There were, however, deposition losses of the less volatile compounds to chamber surfaces.

  12. Scale up tools in reactive extrusion and compounding processes. Could 1D-computer modeling be helpful?

    Science.gov (United States)

    Pradel, J.-L.; David, C.; Quinebèche, S.; Blondel, P.

    2014-05-01

    Industrial scale-up (or scale down) in Compounding and Reactive Extrusion processes is one of the most critical R&D challenges. Indeed, most of High Performances Polymers are obtained within a reactive compounding involving chemistry: free radical grafting, in situ compatibilization, rheology control... but also side reactions: oxidation, branching, chain scission... As described by basic Arrhenius and kinetics laws, the competition between all chemical reactions depends on residence time distribution and temperature. Then, to ensure the best possible scale up methodology, we need tools to match thermal history of the formulation along the screws from a lab scale twin screw extruder to an industrial one. This paper proposes a comparison between standard scale-up laws and the use of Computer modeling Software such as Ludovic® applied and compared to experimental data. Scaling data from a compounding line to another one, applying general rules (for example at constant specific mechanical energy), shows differences between experimental and computed data, and error depends on the screw speed range. For more accurate prediction, 1D-Computer Modeling could be used to optimize the process conditions to ensure the best scale-up product, especially in temperature sensitive reactive extrusion processes. When the product temperature along the screws is the key, Ludovic® software could help to compute the temperature profile along the screws and extrapolate conditions, even screw profile, on industrial extruders.

  13. 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

  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. Modelling both dominance and species distribution provides a more complete picture of changes to mangrove ecosystems under climate change.

    Science.gov (United States)

    Crase, Beth; Vesk, Peter A; Liedloff, Adam; Wintle, Brendan A

    2015-08-01

    Dominant species influence the composition and abundance of other species present in ecosystems. However, forecasts of distributional change under future climates have predominantly focused on changes in species distribution and ignored possible changes in spatial and temporal patterns of dominance. We develop forecasts of spatial changes for the distribution of species dominance, defined in terms of basal area, and for species occurrence, in response to sea level rise for three tree taxa within an extensive mangrove ecosystem in northern Australia. Three new metrics are provided, indicating the area expected to be suitable under future conditions (Eoccupied ), the instability of suitable area (Einstability ) and the overlap between the current and future spatial distribution (Eoverlap ). The current dominance and occurrence were modelled in relation to a set of environmental variables using boosted regression tree (BRT) models, under two scenarios of seedling establishment: unrestricted and highly restricted. While forecasts of spatial change were qualitatively similar for species occurrence and dominance, the models of species dominance exhibited higher metrics of model fit and predictive performance, and the spatial pattern of future dominance was less similar to the current pattern than was the case for the distributions of species occurrence. This highlights the possibility of greater changes in the spatial patterning of mangrove tree species dominance under future sea level rise. Under the restricted seedling establishment scenario, the area occupied by or dominated by a species declined between 42.1% and 93.8%, while for unrestricted seedling establishment, the area suitable for dominance or occurrence of each species varied from a decline of 68.4% to an expansion of 99.5%. As changes in the spatial patterning of dominance are likely to cause a cascade of effects throughout the ecosystem, forecasting spatial changes in dominance provides new and

  16. Medicare Provider Data - Hospice Providers

    Data.gov (United States)

    U.S. Department of Health & Human Services — The Hospice Utilization and Payment Public Use File provides information on services provided to Medicare beneficiaries by hospice providers. The Hospice PUF...

  17. 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.

  18. Development of an in vitro model for the simultaneous study of the efficacy and hematotoxicity of antileukemic compounds.

    Science.gov (United States)

    Valeri, Antonio; Alonso-Ferrero, María Eugenia; Cerrato, Laura; Martínez, Sandra; Bueren, Juan A; Albella, Beatriz

    2010-12-15

    Hematopoietic system displays a wide spectrum of cell populations hierarchically organized in the bone marrow. Homeostasis in this system requires equilibrium between the self-renewal of the stem cells and their capacity of differentiation. Any failure on this equilibrium could lead to fatal consequences, such as the development of leukemia. Due to its rapid rate of renewal, hematopoietic tissue is a major target for antitumoral compounds and often becomes a dose limiting factor in the development of antineoplastics. Our aim was to develop an in vitro model for predicting the efficacy of antitumoral compounds on leukemic cells and their toxic effects on the healthy hematopoietic cells. The mouse myelomonocytic leukemia WEHI-3b was transduced with a lentiviral vector for expressing the green fluorescence protein. Mixed semisolid clonogenic cultures of transduced WEHI-3b and murine bone marrow cells were exposed to five pharmaceuticals: daunorubicin (positive control), atropine sulphate (negative control) and three in different stages of clinical development (trabectedin, Zalypsis(®) and PM01183). Colonies of leukemic cells were distinguishable from healthy CFU-GM under fluorescence microscope. The sensitivity of leukemic cells to daunorubicin, trabectedin, Zalypsis(®) and PM01183 was higher compared to healthy cells. The effect of a non-antitumoral compound, atropine sulphate, was the same on both populations. Our results show that this in vitro model is a valuable tool for studying the effect of antitumoral compounds in both tumoral and normal hematopoietic cells under the same toxic microenvironment and could safe time and facilitate the reduction of the number of animals used in preclinical development of pharmaceuticals.

  19. A multi-objective location-inventory model for 3PL providers with sustainable considerations under uncertainty

    Directory of Open Access Journals (Sweden)

    R. Daghigh

    2016-09-01

    Full Text Available In recent years, logistics development is considered as an important aspect of any country’s development. Outsourcing logistics activities to third party logistics (3PL providers is a common way to achieve logistics development. On the other hand, globalization and increasing customers’ concern about the environmental impact of activities as well as the appearance of the issue of social responsibility have led companies employ sustainable supply chain management, which considers economic, environmental and social benefits, simultaneously. This paper proposes a multi-objective model to design logistics network for 3PL providers by considering sustainable objectives under uncertainty. Objective functions include minimizing the total cost, minimizing greenhouse gas emission and maximizing social responsibility subject to fair access to products, number of created job opportunities and local community development. It is worth mentioning that in the present paper the perishability of products is also considered. A numerical example is provided to solve and validate model using augmented Epsilon-Constraint method. The results show that three sustainable objectives were in conflict and as the one receives more desirable values, the others fall into more undesirable values. In addition, by increasing maximum perishable time periods and by considering lateral transshipment among facilities of a level one can improve sustainability indices of the problem, which indicates the necessity of such policy in improving network sustainability.

  20. Exposure-response modeling of flow-mediated dilation provides an unbiased and informative measure of endothelial function.

    Science.gov (United States)

    Van Brackle, Charles Henry; Harris, Ryan A; Hallow, Karen Melissa

    2016-12-15

    The brachial artery flow-mediated dilation (FMD) test is the most widely utilized, method to evaluate endothelial function non-invasively in humans by calculating the percent change in diameter (FMD%). However, the underutilized velocity and diameter time-course data coupled with confounding influences in shear exposure, noise, and upward bias make the FMD test less desirable. In this study, we developed an exposure-response model-based approach that not only quantifies FMD based on the rich velocity and diameter data, it overcomes previously acknowledged challenges. FMD data were obtained from 15 apparently healthy participants, each exposed to 4 different cuff occlusion durations. The velocity response following cuff release was described by an exponential model with two parameters defining peak velocity and rate of decay. Shear exposure derived from velocity was used to drive the diameter response model, which consists of additive constriction and dilation terms. Three parameters describing distinct aspects of the vascular response to shear (magnitude of the initial constriction response, and magnitude and time constant of the dilation response) were estimated for both the individuals and population. These parameters are independent of shear exposure. Thus, this approach produces identifiable and physiologically meaningful parameters that may provide additional information for comparing differences between experimental groups or over time, and provides a means to completely account for shear exposure.