WorldWideScience

Sample records for chemical modeling modules

  1. Chemical release module facility

    Science.gov (United States)

    Reasoner, D. L.

    1980-01-01

    The chemical release module provides the capability to conduct: (1) thermite based metal vapor releases; (2) pressurized gas releases; (3) dispersed liquid releases; (4) shaped charge releases from ejected submodules; and (5) diagnostic measurements with pi supplied instruments. It also provides a basic R-F and electrical system for: (1) receiving and executing commands; (2) telemetering housekeeping data; (3) tracking; (4) monitoring housekeeping and control units; and (5) ultrasafe disarming and control monitoring.

  2. State of chemical modeling modules for the degradation of concrete and cements

    Energy Technology Data Exchange (ETDEWEB)

    Meike, A.

    1997-04-15

    This report describes the conceptual framework upon which modeling activities will be needed to predict the chemistry of water in contact with concrete and its degradation products cover a broad area, from developing databases for existing abiotic codes, to developing codes that can simulate the chemical impact of microbial activities at a level of sophistication equivalent to that of the abiotic modeling codes, and ultimately, to simulating drift-scale chemical systems in support of hydrological, geochemical,a nd engineering efforts.

  3. A generic biogeochemical module for Earth system models: Next Generation BioGeoChemical Module (NGBGC), version 1.0

    OpenAIRE

    Fang, Y.; Huang, M.; Liu, C.; Li, H.; Leung, L. R.

    2013-01-01

    Physical and biogeochemical processes regulate soil carbon dynamics and CO2 flux to and from the atmosphere, influencing global climate changes. Integration of these processes into Earth system models (e.g., community land models (CLMs)), however, currently faces three major challenges: (1) extensive efforts are required to modify modeling structures and to rewrite computer programs to incorporate new or updated processes as new knowledge is being generated, (2) computationa...

  4. Development of a Chemical Equilibrium Model for a Molten Core-Concrete Interaction Analysis Module

    Energy Technology Data Exchange (ETDEWEB)

    Seo, Jae Uk; Lee, Dae Young; Park, Chang Hwan [FNC Technology Co., Yongin (Korea, Republic of)

    2016-10-15

    This molten core could interact with the reactor cavity region which consists of concrete. In this process, components of molten core react with components of concrete through a lot of chemical reactions. As a result, many kinds of gas species are generated and those move up forming rising bubbles into the reactor containment atmosphere. These rising bubbles are the carrier of the many kinds of the aerosols coming from the MCCI (Molten Core Concrete Interaction) layers. To evaluate the amount of the aerosols released from the MCCI layers, the amount of the gas species generated from those layers should be calculated. The chemical equilibrium state originally implies the final state of the multiple chemical reactions; therefore, investigating the equilibrium composition of molten core can be applicable to predict the gas generation status. The most common way for finding the chemical equilibrium state is a minimization of total Gibbs free energy of the system. In this paper, the method to make good guess of initial state is suggested and chemical reaction results are compared with results of CSSI report No 164. Total mass of system and the number of atoms of each element are conserved. The tendency of calculation results is similar with results presented in CSNI Report except a few species. These differences may be caused by absence of Gibbs energy data of the species such as Fe{sub 2}SiO{sub 4}, CaFe{sub 2}O{sub 4}, U(OH){sub 3}, UO(OH), UO{sub 2}(OH), U{sub 3}O{sub 7}, La, Ce.

  5. Development of a grid-independent GEOS-chem chemical transport model as an atmospheric chemistry module for Earth System Models

    Science.gov (United States)

    Long, M. S.; Yantosca, R.; Nielsen, J. E.; Keller, C. A.; da Silva, A.; Sulprizio, M. P.; Pawson, S.; Jacob, D. J.

    2014-11-01

    The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth System Models (ESMs). This was done using an Earth System Modelling Framework (ESMF) interface that operates independently of the GEOS-Chem scientific code, permitting the exact same GEOS-Chem code to be used as an ESM module or as a stand-alone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state-of-science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid-independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data "sockets" were also created for communication between modules and with external ESM code via the ESMF. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS-5 ESM. The coupled GEOS-5/GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and MPI parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of processors tested. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of MPI processes.

  6. Development of a grid-independent GEOS-Chem chemical transport model (v9-02) as an atmospheric chemistry module for Earth system models

    Science.gov (United States)

    Long, M. S.; Yantosca, R.; Nielsen, J. E.; Keller, C. A.; da Silva, A.; Sulprizio, M. P.; Pawson, S.; Jacob, D. J.

    2015-03-01

    The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth system models (ESMs). This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of the GEOS-Chem scientific code, permitting the exact same GEOS-Chem code to be used as an ESM module or as a stand-alone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state of science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data sockets were also created for communication between modules and with external ESM code. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS-5 ESM. The coupled GEOS-5-GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and message-passing interface (MPI) distributed-memory parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of cores tested, with no degradation as the number of cores increases. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of cores in a massively parallel environment.

  7. Coupling aerosol optics to the MATCH chemical transport model and the SALSA aerosol microphysics module

    National Research Council Canada - National Science Library

    Andersson, Emma; Kahnert, Michael

    2016-01-01

    ... species, it treats externally mixed black carbon as fractal aggregates, and it accounts for inhomogeneous internal mixing of black carbon by use of a novel core-grey-shell model. Simulated result...

  8. Model theory and modules

    CERN Document Server

    Prest, M

    1988-01-01

    In recent years the interplay between model theory and other branches of mathematics has led to many deep and intriguing results. In this, the first book on the topic, the theme is the interplay between model theory and the theory of modules. The book is intended to be a self-contained introduction to the subject and introduces the requisite model theory and module theory as it is needed. Dr Prest develops the basic ideas concerning what can be said about modules using the information which may be expressed in a first-order language. Later chapters discuss stability-theoretic aspects of module

  9. Chemical bonding technology for terrestrial photovoltaic modules

    Science.gov (United States)

    Coulter, D. R.; Cuddihy, E. F.; Plueddeman, E. P.

    1983-01-01

    Encapsulated photovoltaic modules must hold together for 20 years, reliably resisting delamination and separation of any of the component materials. Delamination of encapsulation materials from each other, or from solar cells and interconnects, can create voids for accumulation of water, promoting corrosive failure. Delamination of silicone elastomers from unprimed surfaces was a common occurrence with early modules, but the incidences of silicone delamination with later modules decreased when adhesion promoters recommended by silicone manufacturers were used. An investigation of silicone delamination from unprimed surfaces successfully identified the mechanism, which was related to atmospheric oxygen and moisture. This early finding indicated that reliance on physical bonding of encapsulation interfaces for long life in an outdoor environment would be risky. For long outdoor life, the material components of a module must therefore be held together by weather-stable adhesion promoters that desirably form strong, interfacial chemical bonds.

  10. Development of a grid-independent GEOS-Chem chemical transport model as an atmospheric chemistry module for Earth system models

    National Research Council Canada - National Science Library

    Long, M. S; Yantosca, R; Nielsen, J. E; Keller, C. A; da Silva, A; Sulprizio, M. P; Pawson, S; Jacob, D. J

    2015-01-01

    ...). This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of the GEOS-Chem scientific code, permitting the exact same GEOS-Chem code to be used as an ESM module or as a stand-alone CTM...

  11. Chemical, target, and bioactive properties of allosteric modulation.

    Science.gov (United States)

    van Westen, Gerard J P; Gaulton, Anna; Overington, John P

    2014-04-01

    Allosteric modulators are ligands for proteins that exert their effects via a different binding site than the natural (orthosteric) ligand site and hence form a conceptually distinct class of ligands for a target of interest. Here, the physicochemical and structural features of a large set of allosteric and non-allosteric ligands from the ChEMBL database of bioactive molecules are analyzed. In general allosteric modulators are relatively smaller, more lipophilic and more rigid compounds, though large differences exist between different targets and target classes. Furthermore, there are differences in the distribution of targets that bind these allosteric modulators. Allosteric modulators are over-represented in membrane receptors, ligand-gated ion channels and nuclear receptor targets, but are underrepresented in enzymes (primarily proteases and kinases). Moreover, allosteric modulators tend to bind to their targets with a slightly lower potency (5.96 log units versus 6.66 log units, pweight and more lipophilic nature, leading to similar binding efficiency and surface efficiency indices. Subsequently a series of classifier models are trained, initially target class independent models followed by finer-grained target (architecture/functional class) based models using the target hierarchy of the ChEMBL database. Applications of these insights include the selection of likely allosteric modulators from existing compound collections, the design of novel chemical libraries biased towards allosteric regulators and the selection of targets potentially likely to yield allosteric modulators on screening. All data sets used in the paper are available for download.

  12. Catheter-directed gastric artery chemical embolization for modulation of systemic ghrelin levels in a porcine model: initial experience.

    Science.gov (United States)

    Arepally, Aravind; Barnett, Brad P; Montgomery, Elizabeth; Patel, Tarak H

    2007-07-01

    To prospectively test, in a porcine model, the hypothesis that use of catheter-directed gastric artery chemical embolization (GACE) can result in substantial suppression of systemic ghrelin levels. The institutional animal care and use committee approved this study. Adult healthy swine (40-45 kg, n=8) were tested. GACE was performed by infusing morrhuate sodium selectively into the left gastric artery. Six swine (animals A-F) underwent left GACE by using a dose-escalating regimen of morrhuate sodium, whereas two control swine underwent a sham procedure. Weight and fasting plasma ghrelin levels were compared in swine at baseline and at weeks 1-4. At week 4, stomachs were excised and analyzed. Analysis of the change in ghrelin values and weight was performed with both paired t test and unpaired Student t test. In control swine (n=2), there was no significant difference in ghrelin values before (844.8 pg/mL +/- 40 [standard deviation]) and after (997 pg/mL +/- 93) the procedure (P=.5). Swine that received a low dose of morrhuate sodium (animals A-D) showed a significant increase in serum ghrelin values from 683.7 pg/mL +/- 241 to 1555.9 pg/mL +/- 312 (P=.002). At a higher dose, the mean baseline ghrelin values decreased from 466 pg/mL to 187 pg/mL +/- 162. Weight changes of +1.4% and +8.6% were seen in swine that underwent GACE and control swine, respectively. Histochemical staining showed preservation of overall tissue architecture and parietal cells. Use of GACE can result in increased or suppressed ghrelin levels. (c) RSNA, 2007.

  13. Chemical, target, and bioactive properties of allosteric modulation.

    Directory of Open Access Journals (Sweden)

    Gerard J P van Westen

    2014-04-01

    Full Text Available Allosteric modulators are ligands for proteins that exert their effects via a different binding site than the natural (orthosteric ligand site and hence form a conceptually distinct class of ligands for a target of interest. Here, the physicochemical and structural features of a large set of allosteric and non-allosteric ligands from the ChEMBL database of bioactive molecules are analyzed. In general allosteric modulators are relatively smaller, more lipophilic and more rigid compounds, though large differences exist between different targets and target classes. Furthermore, there are differences in the distribution of targets that bind these allosteric modulators. Allosteric modulators are over-represented in membrane receptors, ligand-gated ion channels and nuclear receptor targets, but are underrepresented in enzymes (primarily proteases and kinases. Moreover, allosteric modulators tend to bind to their targets with a slightly lower potency (5.96 log units versus 6.66 log units, p<0.01. However, this lower absolute affinity is compensated by their lower molecular weight and more lipophilic nature, leading to similar binding efficiency and surface efficiency indices. Subsequently a series of classifier models are trained, initially target class independent models followed by finer-grained target (architecture/functional class based models using the target hierarchy of the ChEMBL database. Applications of these insights include the selection of likely allosteric modulators from existing compound collections, the design of novel chemical libraries biased towards allosteric regulators and the selection of targets potentially likely to yield allosteric modulators on screening. All data sets used in the paper are available for download.

  14. Modeling chemical kinetics graphically

    NARCIS (Netherlands)

    Heck, A.

    2012-01-01

    In literature on chemistry education it has often been suggested that students, at high school level and beyond, can benefit in their studies of chemical kinetics from computer supported activities. Use of system dynamics modeling software is one of the suggested quantitative approaches that could

  15. Modelling the Photovoltaic Module

    DEFF Research Database (Denmark)

    Katsanevakis, Markos

    2011-01-01

    This paper refers into various ways in simulation the Photovoltaic (PV) module behaviour under any combination of solar irradiation and ambient temperature. There are three different approaches presented here briefly and one of them is chosen because of its good accuracy and relatively low...

  16. Chemical kinetics modeling

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C.K.; Pitz, W.J. [Lawrence Livermore National Laboratory, CA (United States)

    1993-12-01

    This project emphasizes numerical modeling of chemical kinetics of combustion, including applications in both practical combustion systems and in controlled laboratory experiments. Elementary reaction rate parameters are combined into mechanisms which then describe the overall reaction of the fuels being studied. Detailed sensitivity analyses are used to identify those reaction rates and product species distributions to which the results are most sensitive and therefore warrant the greatest attention from other experimental and theoretical research programs. Experimental data from a variety of environments are combined together to validate the reaction mechanisms, including results from laminar flames, shock tubes, flow systems, detonations, and even internal combustion engines.

  17. Chemical Oxygen Demand. Training Module 5.107.2.77.

    Science.gov (United States)

    Kirkwood Community Coll., Cedar Rapids, IA.

    This document is an instructional module package prepared in objective form for use by an instructor familiar with standard method procedures for determining the Chemical Oxygen Demand (COD) of a wastewater sample. Included are objectives, instructor guides, student handouts, and transparency masters. This module considers analytical procedures,…

  18. Chemical earth models

    Science.gov (United States)

    Javoy, Marc

    1999-10-01

    This article presents a critical review of method, concepts and prejudices used bv modelists of the Earth's chemical composition over approximate the last fifty years and of the resulting compositions. Brief descriptions are given of admitted accretion mechanisms, of the starting materials most often considered and of the major parameters and recurrent concepts: 'reduced" state, mantle homogeneity vs heterogeneity, 'low pressure' core formation, 'great impact', refractory, lithophile, siderophile, compatible, incompatible character of elements, depleted and degassed mantle, Urey ratio, as well as the description of a commonly-used instrument, possibly harmful to Iogic, the famous Ockham's razor. Differences between models are now restricted to the lower mantle composition:the 'primary' (before crust differentiation) upper mentle varies little from model to model and the idea of a 10-15% combined Si-O-S concentration as representing the necessary light elements in the core is gaining more and more ground. The dominant type of model derives more or less directly from the CI cabonaceous composition by complete devolatilization and reduction. Its mantle is homogeneous and convecting mainly in a one-level mode, in accordence with dominant geophysicists' views but in rather strong disagreement with geochemical data and models which insist on the strong decoupling between lower and upper mantle. Its low Si excess is generally supposed to have been absorbed by the core, whereas its high refractory lithophile element (RLE) content creates mass balance problems relative to presently observed mantle and crust concentrations. The alternative type is a two-lavel mantle with a Si and Fe-rich, RLE-poor, lower mantle, previously based mainly on seismic and mineral physics data, and now also on geochemical and cosmochemical arguments.

  19. Chemically Conjugated Carbon Nanotubes and Graphene for Carrier Modulation.

    Science.gov (United States)

    Kim, Ki Kang; Kim, Soo Min; Lee, Young Hee

    2016-03-15

    Nanocarbons such as fullerene and carbon nanotubes (CNT) in late 20th century have blossomed nanoscience and nanotechnology in 21st century, which have been further proliferated by the new finding of graphene and have indeed opened a new carbon era. Several new branches of research, for example, zero-dimensional nanoparticles, one-dimensional nanowires, and two-dimensional insulating hexagonal boron nitride, and semiconducting and metallic transition metal dichalcogenides including the recently emerging black phosphorus, have been explored and numerous unprecedented quantum mechanical features have been revealed, that have been hardly accessible otherwise. Extensive research has been done on devices and applications related to such materials. Many experimental instruments have been developed with high sensitivity and improved spatial and temporal resolution to detect such tiny objects. The need for multidisciplinary research has been growing stronger than ever, which will be the tradition in the next few decades. In this Account, we will demonstrate an example of multidisciplinary effort of utilizing CNTs and graphene for electronics by modulating electronic structures. While there are several methods of modifying electronic structures of nanocarbons such as gate bias, contact metal, and conventional substitutional doping, we focus on chemical doping approaches here. We first introduce the concept of chemical doping on CNTs and graphene in terms of electronegativity of molecules and electrochemical potential of CNTs and graphene. To understand the relationship of electrochemical potential of CNTs and graphene to electronegativity of molecules, we propose a simple water bucket model: how to fill or drain water (electrons in CNTs or graphene) in the bucket (density of states) by the chemical dopants. The doping concept is then demonstrated experimentally by tracking the absorption spectroscopy, X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy

  20. Chemical modulation of electronic structure at the excited state

    Science.gov (United States)

    Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.

    2017-12-01

    Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

  1. Chemical model reduction under uncertainty

    KAUST Repository

    Najm, Habib

    2016-01-05

    We outline a strategy for chemical kinetic model reduction under uncertainty. We present highlights of our existing deterministic model reduction strategy, and describe the extension of the formulation to include parametric uncertainty in the detailed mechanism. We discuss the utility of this construction, as applied to hydrocarbon fuel-air kinetics, and the associated use of uncertainty-aware measures of error between predictions from detailed and simplified models.

  2. Chemical Oscillations-Mathematical Modelling

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 11; Issue 7. Chemical Oscillations - Mathematical Modelling ... Protein Science and Engineering Unit Institute of Microbial Technology Sector 39A Chandigarh 160 036; Department of Chemistry and Centre for Advanced Studies in Chemistry Punjab ...

  3. Chemical management policies and a distribution model for chemical accidents

    National Research Council Canada - National Science Library

    Yeo, Min-Kyeong; Han, Taek-Hyeon; Kim, Soon Seok; Lee, Jin Ah; Park, Hyung-Geun

    2017-01-01

    .... A comparison of chemical substance dispersion models finds that ALOHA, from the United States, fails to include environmental factors such as topographical changes and atmospheric conditions and does...

  4. Chemical kinetics and combustion modeling

    Energy Technology Data Exchange (ETDEWEB)

    Miller, J.A. [Sandia National Laboratories, Livermore, CA (United States)

    1993-12-01

    The goal of this program is to gain qualitative insight into how pollutants are formed in combustion systems and to develop quantitative mathematical models to predict their formation rates. The approach is an integrated one, combining low-pressure flame experiments, chemical kinetics modeling, theory, and kinetics experiments to gain as clear a picture as possible of the process in question. These efforts are focused on problems involved with the nitrogen chemistry of combustion systems and on the formation of soot and PAH in flames.

  5. Chemical model reduction under uncertainty

    KAUST Repository

    Malpica Galassi, Riccardo

    2017-03-06

    A general strategy for analysis and reduction of uncertain chemical kinetic models is presented, and its utility is illustrated in the context of ignition of hydrocarbon fuel–air mixtures. The strategy is based on a deterministic analysis and reduction method which employs computational singular perturbation analysis to generate simplified kinetic mechanisms, starting from a detailed reference mechanism. We model uncertain quantities in the reference mechanism, namely the Arrhenius rate parameters, as random variables with prescribed uncertainty factors. We propagate this uncertainty to obtain the probability of inclusion of each reaction in the simplified mechanism. We propose probabilistic error measures to compare predictions from the uncertain reference and simplified models, based on the comparison of the uncertain dynamics of the state variables, where the mixture entropy is chosen as progress variable. We employ the construction for the simplification of an uncertain mechanism in an n-butane–air mixture homogeneous ignition case, where a 176-species, 1111-reactions detailed kinetic model for the oxidation of n-butane is used with uncertainty factors assigned to each Arrhenius rate pre-exponential coefficient. This illustration is employed to highlight the utility of the construction, and the performance of a family of simplified models produced depending on chosen thresholds on importance and marginal probabilities of the reactions.

  6. Modeling of Carrier Dynamics in Electroabsorption Modulators

    DEFF Research Database (Denmark)

    Højfeldt, Sune

    2002-01-01

    the influence that carrier recapture has on the device properties, and we discuss the recapture process on a more fundamental level. The model is also used to investigate in detail the carrier sweep-out process in electroabsorption modulators. We investigate how the intrinsic-region width, the separate......-out upon excitation with highly energetic pulses is investigated, and the influence of carrier recapture on the sweep-out process is modeled and discussed. From our results we draw a number of conclusions concerning the carrier sweep-out dynamics in electroabsorption modulators, and about the influence......This thesis is concerned with modeling of electroabsorption modulators. Electroabsorption modulators are expected to play an important role both in the coming 40-Gbit/s optical communication systems and in next-generation, all-optical communication systems. Understanding the dynamics...

  7. Automated Physico-Chemical Cell Model Development through Information Theory

    Energy Technology Data Exchange (ETDEWEB)

    Peter J. Ortoleva

    2005-11-29

    The objective of this project was to develop predictive models of the chemical responses of microbial cells to variations in their surroundings. The application of these models is optimization of environmental remediation and energy-producing biotechnical processes.The principles on which our project is based are as follows: chemical thermodynamics and kinetics; automation of calibration through information theory; integration of multiplex data (e.g. cDNA microarrays, NMR, proteomics), cell modeling, and bifurcation theory to overcome cellular complexity; and the use of multiplex data and information theory to calibrate and run an incomplete model. In this report we review four papers summarizing key findings and a web-enabled, multiple module workflow we have implemented that consists of a set of interoperable systems biology computational modules.

  8. Mathematical Modeling of Chemical Stoichiometry

    Science.gov (United States)

    Croteau, Joshua; Fox, William P.; Varazo, Kristofoland

    2007-01-01

    In beginning chemistry classes, students are taught a variety of techniques for balancing chemical equations. The most common method is inspection. This paper addresses using a system of linear mathematical equations to solve for the stoichiometric coefficients. Many linear algebra books carry the standard balancing of chemical equations as an…

  9. Opiates Modulate Noxious Chemical Nociception through a Complex Monoaminergic/Peptidergic Cascade.

    Science.gov (United States)

    Mills, Holly; Ortega, Amanda; Law, Wenjing; Hapiak, Vera; Summers, Philip; Clark, Tobias; Komuniecki, Richard

    2016-05-18

    The ability to detect noxious stimuli, process the nociceptive signal, and elicit an appropriate behavioral response is essential for survival. In Caenorhabditis elegans, opioid receptor agonists, such as morphine, mimic serotonin, and suppress the overall withdrawal from noxious stimuli through a pathway requiring the opioid-like receptor, NPR-17. This serotonin- or morphine-dependent modulation can be rescued in npr-17-null animals by the expression of npr-17 or a human κ opioid receptor in the two ASI sensory neurons, with ASI opioid signaling selectively inhibiting ASI neuropeptide release. Serotonergic modulation requires peptides encoded by both nlp-3 and nlp-24, and either nlp-3 or nlp-24 overexpression mimics morphine and suppresses withdrawal. Peptides encoded by nlp-3 act differentially, with only NLP-3.3 mimicking morphine, whereas other nlp-3 peptides antagonize NLP-3.3 modulation. Together, these results demonstrate that opiates modulate nociception in Caenorhabditis elegans through a complex monoaminergic/peptidergic cascade, and suggest that this model may be useful for dissecting opiate signaling in mammals. Opiates are used extensively to treat chronic pain. In Caenorhabditis elegans, opioid receptor agonists suppress the overall withdrawal from noxious chemical stimuli through a pathway requiring an opioid-like receptor and two distinct neuropeptide-encoding genes, with individual peptides from the same gene functioning antagonistically to modulate nociception. Endogenous opioid signaling functions as part of a complex, monoaminergic/peptidergic signaling cascade and appears to selectively inhibit neuropeptide release, mediated by a α-adrenergic-like receptor, from two sensory neurons. Importantly, receptor null animals can be rescued by the expression of the human κ opioid receptor, and injection of human opioid receptor ligands mimics exogenous opiates, highlighting the utility of this model for dissecting opiate signaling in mammals

  10. Chemical reactor modeling multiphase reactive flows

    CERN Document Server

    Jakobsen, Hugo A

    2014-01-01

    Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics.  The second edition consists of two volumes: Volume 1: Fundamentals. Volume 2: Chemical Engineering Applications In volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineering models are introduced and discussed. A survey of the frequently used numerical methods, algorithms and schemes is provided. A few practical engineering applications of the modeling tools are presented and discussed. The working principles of several experimental techniques employed in order to get data for model validation are outlined. The monograph is based on lectures regularly taught in the fourth and fifth years graduate courses in transport phenomena and chemical reactor modeling, and in a post graduate course in modern reactor m...

  11. Modelling Students' Visualisation of Chemical Reaction

    Science.gov (United States)

    Cheng, Maurice M. W.; Gilbert, John K.

    2017-01-01

    This paper proposes a model-based notion of "submicro representations of chemical reactions". Based on three structural models of matter (the simple particle model, the atomic model and the free electron model of metals), we suggest there are two major models of reaction in school chemistry curricula: (a) reactions that are simple…

  12. Mars Chemical Kinetic Models: A Short Review

    Science.gov (United States)

    Ndindabahizi, I.; Mazoue, F.; Marraffa, L.

    2006-11-01

    This study deals with the comparison of available thermo-chemical models for the Martian atmosphere. Ten thermo-chemical models have been investigated: McKenzie et al (1967), Evans et al (1973), Kay et al (1993), Park et al (1994), Gupta et al (1994), Afonina et al (1997), Dikovskaya et al (1998), Losev et al (2000), Kudryavtsev et al (2001) and Afonina et al (2002); A more recent model, from Gökçen (2004) is also shortly reviewed. The influence of chemical modelling on species concentrations and temperatures behind a shock wave has been studied first. Afterwards, radiation has been investigated for different computed results. A large sensitivity of the temperatures near the shock to the chemical model has been found. Some thermo-chemical models are found to be inadequate for studies of Martian entry. Radiation investigations show the importance of some species.

  13. Chemical approaches to targeted protein degradation through modulation of the ubiquitin-proteasome pathway.

    Science.gov (United States)

    Collins, Ian; Wang, Hannah; Caldwell, John J; Chopra, Raj

    2017-03-15

    Manipulation of the ubiquitin-proteasome system to achieve targeted degradation of proteins within cells using chemical tools and drugs has the potential to transform pharmacological and therapeutic approaches in cancer and other diseases. An increased understanding of the molecular mechanism of thalidomide and its analogues following their clinical use has unlocked small-molecule modulation of the substrate specificity of the E3 ligase cereblon (CRBN), which in turn has resulted in the advancement of new immunomodulatory drugs (IMiDs) into the clinic. The degradation of multiple context-specific proteins by these pleiotropic small molecules provides a means to uncover new cell biology and to generate future drug molecules against currently undruggable targets. In parallel, the development of larger bifunctional molecules that bring together highly specific protein targets in complexes with CRBN, von Hippel-Lindau, or other E3 ligases to promote ubiquitin-dependent degradation has progressed to generate selective chemical compounds with potent effects in cells and in vivo models, providing valuable tools for biological target validation and with future potential for therapeutic use. In this review, we survey recent breakthroughs achieved in these two complementary methods and the discovery of new modes of direct and indirect engagement of target proteins with the proteasome. We discuss the experimental characterisation that validates the use of molecules that promote protein degradation as chemical tools, the preclinical and clinical examples disclosed to date, and the future prospects for this exciting area of chemical biology. © 2017 The Author(s).

  14. Chemical equilibrium modeling of detonation

    Energy Technology Data Exchange (ETDEWEB)

    Fried, Laurence E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bastea, Sorin [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2010-05-19

    Energetic materials are unique for having a strong exothermic reactivity, which has made them desirable for both military and commercial applications. Energetic materials are commonly divided into high explosives, propellants, and pyrotechnics. We will focus on high explosive (HE) materials here, although there is a great deal of commonality between the classes of energetic materials. Furthermore the history of HE materials is long, their condensed-phase chemical properties are poorly understood.

  15. Chemical modulators of ribosome biogenesis as biological probes.

    Science.gov (United States)

    Stokes, Jonathan M; Brown, Eric D

    2015-12-01

    Small-molecule inhibitors of protein biosynthesis have been instrumental in the dissection of the complexities of ribosome structure and function. Ribosome biogenesis, on the other hand, is a complex and largely enigmatic process for which there is a paucity of chemical probes. Indeed, ribosome biogenesis has been studied almost exclusively using genetic and biochemical approaches without the benefit of small-molecule inhibitors of this process. Here, we provide a perspective on the promise of chemical inhibitors of ribosome assembly for future research. We explore key obstacles that complicate the interpretation of studies aimed at perturbing ribosome biogenesis in vivo using genetic methods, and we argue that chemical inhibitors are especially powerful because they can be used to induce perturbations in a manner that obviates these difficulties. Thus, in combination with leading-edge biochemical and structural methods, chemical probes offer unique advantages toward elucidating the molecular events that define the assembly of ribosomes.

  16. Development of a chlorine chemistry module for the Master Chemical Mechanism

    Science.gov (United States)

    Xue, L. K.; Saunders, S. M.; Wang, T.; Gao, R.; Wang, X. F.; Zhang, Q. Z.; Wang, W. X.

    2015-10-01

    The chlorine atom (Cl·) has a high potential to perturb atmospheric photochemistry by oxidizing volatile organic compounds (VOCs), but the exact role it plays in the polluted troposphere remains unclear. The Master Chemical Mechanism (MCM) is a near-explicit mechanism that has been widely applied in the atmospheric chemistry research. While it addresses comprehensively the chemistry initiated by the OH, O3 and NO3 radicals, its representation of the Cl· chemistry is incomplete as it only considers the reactions for alkanes. In this paper, we develop a more comprehensive Cl· chemistry module that can be directly incorporated within the MCM framework. A suite of 205 chemical reactions describes the Cl·-initiated degradation of alkenes, aromatics, alkynes, aldehydes, ketones, alcohols, and some organic acids and nitrates, along with the inorganic chemistry involving Cl· and its precursors. To demonstrate the potential influence of the new chemistry module, it was incorporated into a MCM box model to evaluate the impacts of nitryl chloride (ClNO2), a product of nocturnal halogen activation by nitrogen oxides (NOX), on the following day's atmospheric photochemistry. With constraints of recent observations collected at a coastal site in Hong Kong, southern China, the modeling analyses suggest that the Cl· produced from ClNO2 photolysis may substantially enhance the atmospheric oxidative capacity, VOC oxidation and O3 formation, particularly in the early morning period. The results demonstrate the critical need for photochemical models to include more detailed chlorine chemistry in order to better understand the atmospheric photochemistry in polluted environments subject to intense emissions of NOX, VOCs and chlorine-containing constituents.

  17. Error estimation and adaptive chemical transport modeling

    Directory of Open Access Journals (Sweden)

    Malte Braack

    2014-09-01

    Full Text Available We present a numerical method to use several chemical transport models of increasing accuracy and complexity in an adaptive way. In largest parts of the domain, a simplified chemical model may be used, whereas in certain regions a more complex model is needed for accuracy reasons. A mathematically derived error estimator measures the modeling error and provides information where to use more accurate models. The error is measured in terms of output functionals. Therefore, one has to consider adjoint problems which carry sensitivity information. This concept is demonstrated by means of ozone formation and pollution emission.

  18. Tellurium molecular model and chemical bond

    Directory of Open Access Journals (Sweden)

    Azcheulov A. A.

    2010-10-01

    Full Text Available The molecular model of tellurium was considered which explains the complex structure of the chemical bond. Its force bearing and energy characteristics which stipulated the appearance the number of technological solutions of new materials obtaining are defined.

  19. Model Development of Degradation of PV Modules Backsheet with Locating Place of Module

    Energy Technology Data Exchange (ETDEWEB)

    Kempe, Michael D [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Wang, Yu [Case Western Reserve University; Fairbrother, Andrew [National Institute of Standards and Technology (NIST); Merzlic, Sebastien [Arkema; Julien, Scott [Northeastern University; Fridman, Lucas S. [Case Western Reserve University; Loyer, Camille [Arkema; Lefebvre, Amy L. [Arkema; O' Brien, Gregory [Arkema; Gu, Xiaohong [National Institute of Standards and Technology (NIST); Ji, Liang [Underwriters Laboratories; Boyce, Kenneth P. [Underwriters Laboratories; Wan, Kai-tak [Northeastern University; French, Roger H. [Case Western Reserve University; Bruckman, Laura S. [Case Western Reserve University

    2017-08-23

    Performance of a photovoltaic (PV) module is related to the micro-environment around the module. The position of photovoltaic modules in an array row have a large effect on the yellowing and gloss of PV module backsheet exposed in Dfa climatic zone (Gaithersburg, MD) with a polyethylene naphthalate (PEN) outer layer. Stress/Response models of yellowing and gloss-losing as function of location parameters of module, including the shed, row, measurement position in a same module and the distance of module location to the row center, are under development. The module installation height had the greatest influence on degradation of PEN PV backsheet in the Dfa climatic zone. The module backsheets at the end of an array have higher degradation rate (edge effect). The edge effect decreases with increasing of module installation heights.

  20. Chemical vapor infiltration process modeling and optimization

    Energy Technology Data Exchange (ETDEWEB)

    Besmann, T.M.; Stinton, D.P. [Oak Ridge National Lab., TN (United States); Matlin, W.M. [Tennessee Univ., Knoxville, TN (United States). Dept. of Materials Science and Engineering

    1995-12-31

    Chemical vapor infiltration is a unique method for preparing continuous fiber ceramic composites that spares the strong but relatively fragile fibers from damaging thermal, mechanical, and chemical degradation. The process is relatively complex and modeling requires detailed phenomenological knowledge of the chemical kinetics and mass and heat transport. An overview of some of the current understanding and modeling of CVI and examples of efforts to optimize the processes is given. Finally, recent efforts to scale-up the process to produce tubular forms are described.

  1. 2D Finite Element Model of a CIGS Module

    Energy Technology Data Exchange (ETDEWEB)

    Janssen, G.J.M.; Slooff, L.H.; Bende, E.E. [ECN Solar Energy, P.O.Box 1, NL-1755 ZG Petten (Netherlands)

    2012-06-15

    The performance of thin-film CIGS (Copper indium gallium selenide) modules is often limited due to inhomogeneities in CIGS layers. A 2-dimensional Finite Element Model for CIGS modules is presented that predicts the impact of such inhomogeneities on the module performance. Results are presented of a module with a region of poor diode characteristics. It is concluded that according to this model the effects of poor diodes depend strongly on their location in the module and on their dispersion over the module surface. Due to its generic character the model can also be applied to other series connections of photovoltaic cells.

  2. Using chemical kinetics to model biochemical pathways.

    Science.gov (United States)

    Le Novère, Nicolas; Endler, Lukas

    2013-01-01

    Chemical kinetics is the study of the rate of reactions transforming some chemical entities into other chemical entities. Over the twentieth century it has become one of the cornerstones of biochemistry. When in the second half of the century basic knowledge of cellular processes became sufficient to understand quantitatively metabolic networks, chemical kinetics associated with systems theory led to the development of what would become an important branch of systems biology. In this chapter we introduce basic concepts of chemical and enzyme kinetics, and show how the temporal evolution of a reaction system can be described by ordinary differential equations. Finally we present a method to apply this type of approach to model any regulatory network.

  3. Global model structures for -modules

    DEFF Research Database (Denmark)

    Böhme, Benjamin

    We extend Schwede's work on the unstable global homotopy theory of orthogonal spaces and L-spaces to the category of ∗-modules (i.e., unstable S-modules). We prove a theorem which transports model structures and their properties from L-spaces to ∗-modules and show that the resulting global model ...

  4. Chemical Kinetic Models for Advanced Engine Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, William J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Mehl, Marco [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Westbrook, Charles K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-10-22

    The objectives for this project are as follows: Develop detailed chemical kinetic models for fuel components used in surrogate fuels for compression ignition (CI), homogeneous charge compression ignition (HCCI) and reactivity-controlled compression-ignition (RCCI) engines; and Combine component models into surrogate fuel models to represent real transportation fuels. Use them to model low-temperature combustion strategies in HCCI, RCCI, and CI engines that lead to low emissions and high efficiency.

  5. Chemical reactions modulated by mechanical stress: extended Bell theory.

    Science.gov (United States)

    Konda, Sai Sriharsha M; Brantley, Johnathan N; Bielawski, Christopher W; Makarov, Dmitrii E

    2011-10-28

    A number of recent studies have shown that mechanical stress can significantly lower or raise the activation barrier of a chemical reaction. Within a common approximation due to Bell [Science 200, 618 (1978)], this barrier is linearly dependent on the applied force. A simple extension of Bell's theory that includes higher order corrections in the force predicts that the force-induced change in the activation energy will be given by -FΔR - ΔχF(2)∕2. Here, ΔR is the change of the distance between the atoms, at which the force F is applied, from the reactant to the transition state, and Δχ is the corresponding change in the mechanical compliance of the molecule. Application of this formula to the electrocyclic ring-opening of cis and trans 1,2-dimethylbenzocyclobutene shows that this extension of Bell's theory essentially recovers the force dependence of the barrier, while the original Bell formula exhibits significant errors. Because the extended Bell theory avoids explicit inclusion of the mechanical stress or strain in electronic structure calculations, it allows a computationally efficient characterization of the effect of mechanical forces on chemical processes. That is, the mechanical susceptibility of any reaction pathway is described in terms of two parameters, ΔR and Δχ, both readily computable at zero force.

  6. Mathematical modeling a chemical engineer's perspective

    CERN Document Server

    Rutherford, Aris

    1999-01-01

    Mathematical modeling is the art and craft of building a system of equations that is both sufficiently complex to do justice to physical reality and sufficiently simple to give real insight into the situation. Mathematical Modeling: A Chemical Engineer's Perspective provides an elementary introduction to the craft by one of the century's most distinguished practitioners.Though the book is written from a chemical engineering viewpoint, the principles and pitfalls are common to all mathematical modeling of physical systems. Seventeen of the author's frequently cited papers are reprinted to illus

  7. Systematic Identification of MCU Modulators by Orthogonal Interspecies Chemical Screening.

    Science.gov (United States)

    Arduino, Daniela M; Wettmarshausen, Jennifer; Vais, Horia; Navas-Navarro, Paloma; Cheng, Yiming; Leimpek, Anja; Ma, Zhongming; Delrio-Lorenzo, Alba; Giordano, Andrea; Garcia-Perez, Cecilia; Médard, Guillaume; Kuster, Bernhard; García-Sancho, Javier; Mokranjac, Dejana; Foskett, J Kevin; Alonso, M Teresa; Perocchi, Fabiana

    2017-08-17

    The mitochondrial calcium uniporter complex is essential for calcium (Ca 2+ ) uptake into mitochondria of all mammalian tissues, where it regulates bioenergetics, cell death, and Ca 2+ signal transduction. Despite its involvement in several human diseases, we currently lack pharmacological agents for targeting uniporter activity. Here we introduce a high-throughput assay that selects for human MCU-specific small-molecule modulators in primary drug screens. Using isolated yeast mitochondria, reconstituted with human MCU, its essential regulator EMRE, and aequorin, and exploiting a D-lactate- and mannitol/sucrose-based bioenergetic shunt that greatly minimizes false-positive hits, we identify mitoxantrone out of more than 600 clinically approved drugs as a direct selective inhibitor of human MCU. We validate mitoxantrone in orthogonal mammalian cell-based assays, demonstrating that our screening approach is an effective and robust tool for MCU-specific drug discovery and, more generally, for the identification of compounds that target mitochondrial functions. Copyright © 2017 Elsevier Inc. All rights reserved.

  8. Maisotsenko cycle applications in multi-stage ejector recycling module for chemical production

    Science.gov (United States)

    Levchenko, D. O.; Artyukhov, A. E.; Yurko, I. V.

    2017-08-01

    The article is devoted to the theoretical bases of multistage (multi-level) utilization modules as part of chemical plants (on the example of the technological line for obtaining nitrogen fertilizers). The possibility of recycling production waste (ammonia vapors, dust and substandard nitrogen fertilizers) using ejection devices and waste heat using Maisotsenko cycle technology (Maisotsenko heat and mass exchanger (HMX), Maisotsenko power cycles and recuperators, etc.) is substantiated. The principle of operation of studied recycling module and prospects for its implementation are presented. An improved technological scheme for obtaining granular fertilizers and granules with porous structure with multistage (multi-level) recycling module is proposed.

  9. Chemical Kinetic Modeling of Hydrogen Combustion Limits

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K

    2008-04-02

    A detailed chemical kinetic model is used to explore the flammability and detonability of hydrogen mixtures. In the case of flammability, a detailed chemical kinetic mechanism for hydrogen is coupled to the CHEMKIN Premix code to compute premixed, laminar flame speeds. The detailed chemical kinetic model reproduces flame speeds in the literature over a range of equivalence ratios, pressures and reactant temperatures. A series of calculation were performed to assess the key parameters determining the flammability of hydrogen mixtures. Increased reactant temperature was found to greatly increase the flame speed and the flammability of the mixture. The effect of added diluents was assessed. Addition of water and carbon dioxide were found to reduce the flame speed and thus the flammability of a hydrogen mixture approximately equally well and much more than the addition of nitrogen. The detailed chemical kinetic model was used to explore the detonability of hydrogen mixtures. A Zeldovich-von Neumann-Doring (ZND) detonation model coupled with detailed chemical kinetics was used to model the detonation. The effectiveness on different diluents was assessed in reducing the detonability of a hydrogen mixture. Carbon dioxide was found to be most effective in reducing the detonability followed by water and nitrogen. The chemical action of chemical inhibitors on reducing the flammability of hydrogen mixtures is discussed. Bromine and organophosphorus inhibitors act through catalytic cycles that recombine H and OH radicals in the flame. The reduction in H and OH radicals reduces chain branching in the flame through the H + O{sub 2} = OH + O chain branching reaction. The reduction in chain branching and radical production reduces the flame speed and thus the flammability of the hydrogen mixture.

  10. A grand model for chemical product design

    DEFF Research Database (Denmark)

    Fung, Ka Y.; Ng, Ka M.; Zhang, Lei

    2016-01-01

    Chemical engineering has been expanding its focus from primarily business-to-business products (B2B) to business-to-consumer (B2C) products. The production of B2B products generally emphasizes on process design and optimization, whereas the production of B2C products focuses on product quality......, ingredients and structure. Market and competitive analysis, government policies and regulations have to be explicitly considered in product design. All these considerations are accounted for in the Grand Product Design Model, which consists of a process model, a property model, a quality model, a cost model...

  11. Chemical Kinetic Modeling of 2-Methylhexane Combustion

    KAUST Repository

    Mohamed, Samah Y.

    2015-03-30

    Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important for investigating the combustion behavior of diesel, gasoline, and aviation fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values and rate rules. These update provides a better agreement with rapid compression machine measurements of ignition delay time, while also strengthening the fundamental basis of the model.

  12. Characterizing use-phase chemical releases, fate, and disposal for modeling longitudinal human exposures to consumer products

    Science.gov (United States)

    The US EPA’s Human Exposure Model (HEM) is an integrated modeling system to estimate human exposure to chemicals in household consumer products. HEM consists of multiple modules, which may be run either together, or independently. The Source-to-Dose (S2D) module in HEM use...

  13. Chemical modulators of the innate immune response alter gypsy moth larval susceptibility to Bacillus thuringiensis.

    Science.gov (United States)

    Broderick, Nichole A; Raffa, Kenneth F; Handelsman, Jo

    2010-04-27

    The gut comprises an essential barrier that protects both invertebrate and vertebrate animals from invasion by microorganisms. Disruption of the balanced relationship between indigenous gut microbiota and their host can result in gut bacteria eliciting host responses similar to those caused by invasive pathogens. For example, ingestion of Bacillus thuringiensis by larvae of some species of susceptible Lepidoptera can result in normally benign enteric bacteria exerting pathogenic effects. We explored the potential role of the insect immune response in mortality caused by B. thuringiensis in conjunction with gut bacteria. Two lines of evidence support such a role. First, ingestion of B. thuringiensis by gypsy moth larvae led to the depletion of their hemocytes. Second, pharmacological agents that are known to modulate innate immune responses of invertebrates and vertebrates altered larval mortality induced by B. thuringiensis. Specifically, Gram-negative peptidoglycan pre-treated with lysozyme accelerated B. thuringiensis-induced killing of larvae previously made less susceptible due to treatment with antibiotics. Conversely, several inhibitors of the innate immune response (eicosanoid inhibitors and antioxidants) increased the host's survival time following ingestion of B. thuringiensis. This study demonstrates that B. thuringiensis infection provokes changes in the cellular immune response of gypsy moth larvae. The effects of chemicals known to modulate the innate immune response of many invertebrates and vertebrates, including Lepidoptera, also indicate a role of this response in B. thuringiensis killing. Interactions among B. thuringiensis toxin, enteric bacteria, and aspects of the gypsy moth immune response may provide a novel model to decipher mechanisms of sepsis associated with bacteria of gut origin.

  14. Chemical modulators of the innate immune response alter gypsy moth larval susceptibility to Bacillus thuringiensis

    Directory of Open Access Journals (Sweden)

    Broderick Nichole A

    2010-04-01

    Full Text Available Abstract Background The gut comprises an essential barrier that protects both invertebrate and vertebrate animals from invasion by microorganisms. Disruption of the balanced relationship between indigenous gut microbiota and their host can result in gut bacteria eliciting host responses similar to those caused by invasive pathogens. For example, ingestion of Bacillus thuringiensis by larvae of some species of susceptible Lepidoptera can result in normally benign enteric bacteria exerting pathogenic effects. Results We explored the potential role of the insect immune response in mortality caused by B. thuringiensis in conjunction with gut bacteria. Two lines of evidence support such a role. First, ingestion of B. thuringiensis by gypsy moth larvae led to the depletion of their hemocytes. Second, pharmacological agents that are known to modulate innate immune responses of invertebrates and vertebrates altered larval mortality induced by B. thuringiensis. Specifically, Gram-negative peptidoglycan pre-treated with lysozyme accelerated B. thuringiensis-induced killing of larvae previously made less susceptible due to treatment with antibiotics. Conversely, several inhibitors of the innate immune response (eicosanoid inhibitors and antioxidants increased the host's survival time following ingestion of B. thuringiensis. Conclusions This study demonstrates that B. thuringiensis infection provokes changes in the cellular immune response of gypsy moth larvae. The effects of chemicals known to modulate the innate immune response of many invertebrates and vertebrates, including Lepidoptera, also indicate a role of this response in B. thuringiensis killing. Interactions among B. thuringiensis toxin, enteric bacteria, and aspects of the gypsy moth immune response may provide a novel model to decipher mechanisms of sepsis associated with bacteria of gut origin.

  15. Chemical kinetics and modeling of planetary atmospheres

    Science.gov (United States)

    Yung, Yuk L.

    1990-01-01

    A unified overview is presented for chemical kinetics and chemical modeling in planetary atmospheres. The recent major advances in the understanding of the chemistry of the terrestrial atmosphere make the study of planets more interesting and relevant. A deeper understanding suggests that the important chemical cycles have a universal character that connects the different planets and ultimately link together the origin and evolution of the solar system. The completeness (or incompleteness) of the data base for chemical kinetics in planetary atmospheres will always be judged by comparison with that for the terrestrial atmosphere. In the latter case, the chemistry of H, O, N, and Cl species is well understood. S chemistry is poorly understood. In the atmospheres of Jovian planets and Titan, the C-H chemistry of simple species (containing 2 or less C atoms) is fairly well understood. The chemistry of higher hydrocarbons and the C-N, P-N chemistry is much less understood. In the atmosphere of Venus, the dominant chemistry is that of chlorine and sulfur, and very little is known about C1-S coupled chemistry. A new frontier for chemical kinetics both in the Earth and planetary atmospheres is the study of heterogeneous reactions. The formation of the ozone hole on Earth, the ubiquitous photochemical haze on Venus and in the Jovian planets and Titan all testify to the importance of heterogeneous reactions. It remains a challenge to connect the gas phase chemistry to the production of aerosols.

  16. Models and Modelling Tools for Chemical Product and Process Design

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    2016-01-01

    The design, development and reliability of a chemical product and the process to manufacture it, need to be consistent with the end-use characteristics of the desired product. One of the common ways to match the desired product-process characteristics is through trial and error based experiments......-based framework is that in the design, development and/or manufacturing of a chemical product-process, the knowledge of the applied phenomena together with the product-process design details can be provided with diverse degrees of abstractions and details. This would allow the experimental resources......, are the needed models for such a framework available? Or, are modelling tools that can help to develop the needed models available? Can such a model-based framework provide the needed model-based work-flows matching the requirements of the specific chemical product-process design problems? What types of models...

  17. Analysis of Irradiance Models for Bifacial PV Modules

    Energy Technology Data Exchange (ETDEWEB)

    Hansen, Clifford W.; Stein, Joshua S.; Deline, Chris; MacAlpine, Sara; Marion, Bill; Asgharzadeh, Amir; Toor, Fatima

    2016-11-21

    We describe and compare two methods for modeling irradiance on the back surface of rack-mounted bifacial PV modules: view factor models and ray-tracing simulations. For each method we formulate one or more models and compare each model with irradiance measurements and short circuit current for a bifacial module mounted a fixed tilt rack with three other similarly sized modules. Our analysis illustrates the computational requirements of the different methods and provides insight into their practical applications. We find a level of consistency among the models which indicates that consistent models may be obtained by parameter calibrations.

  18. Modeling of a Stacked Power Module for Parasitic Inductance Extraction

    Science.gov (United States)

    2017-09-15

    module was created in COMSOL Multiphysics Simulation Software. Within the AC/DC module of COMSOL , a magnetic-field physics simulation was performed...in the subsequent sections of this report. The COMSOL model geometry for the stacked power module is shown in Fig. 3. The purple regions represent...The various properties of this fluid, such as dielectric permittivity and resistivity, were manually defined in the COMSOL model. The lumped port

  19. Comparison of Predictive Models for Photovoltaic Module Performance: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Marion, B.

    2008-05-01

    This paper examines three models used to estimate the performance of photovoltaic (PV) modules when the irradiances and PV cell temperatures are known. The results presented here were obtained by comparing modeled and measured maximum power (Pm) for PV modules that rely on different technologies.

  20. Modeling the Thermal Destruction of Chemical Warfare ...

    Science.gov (United States)

    Symposium Paper In the event of a terrorist attack with chemical warfare agents (CWAs), large quantities of materials, both indoor and outdoor, may be treated with thermal incineration during the site remediation process. This paper reports on a study to examine the thermal decomposition of surrogate CWAs and formation of decomposition by-products bound in model building materials (in this case, ceiling tile) in a pilot-scale rotary kiln incinerator simulator.

  1. Modelling Chemical Preservation of Plantain Hybrid Fruits

    Directory of Open Access Journals (Sweden)

    Ogueri Nwaiwu

    2017-08-01

    Full Text Available New plantain hybrids plants have been developed but not much has been done on the post-harvest keeping quality of the fruits and how they are affected by microbial colonization. Hence fruits from a tetraploid hybrid PITA 2 (TMPx 548-9 obtained by crossing plantain varieties Obino l’Ewai and Calcutta 4 (AA and two local triploid (AAB plantain landraces Agbagba and Obino l’Ewai were subjected to various concentrations of acetic, sorbic and propionic acid to determine the impact of chemical concentration, chemical type and plantain variety on ripening and weight loss of plantain fruits. Analysis of titratable acidity, moisture content and total soluble solids showed that there were no significant differences between fruits of hybrid and local varieties. The longest time to ripening from harvest (24 days was achieved with fruits of Agbagba treated with 3% propionic acid. However, fruits of PITA 2 hybrid treated with propionic and sorbic acid at 3% showed the longest green life which indicated that the chemicals may work better at higher concentrations. The Obino l’Ewai cultivar had the highest weight loss for all chemical types used. Modelling data obtained showed that plantain variety had the most significant effect on ripening and indicates that ripening of the fruits may depend on the plantain variety. It appears that weight loss of fruits from the plantain hybrid and local cultivars was not affected by the plantain variety, chemical type. The chemicals at higher concentrations may have an effect on ripening of the fruits and will need further investigation.

  2. Thai students' mental model of chemical bonding

    Science.gov (United States)

    Sarawan, Supawadee; Yuenyong, Chokchai

    2018-01-01

    This Research was finding the viewing about concept of chemical bonding is fundamental to subsequent learning of various other topics related to this concept in chemistry. Any conceptions about atomic structures that students have will be shown their further learning. The purpose of this study is to interviews conceptions held by high school chemistry students about metallic bonding and to reveal mental model of atomic structures show according to the educational level. With this aim, the questionnaire prepared making use of the literature and administered for analysis about mental model of chemical bonding. It was determined from the analysis of answers of questionnaire the 10th grade, 11th grade and 12th grade students. Finally, each was shown prompts in the form of focus cards derived from curriculum material that showed ways in which the bonding in specific metallic substances had been depicted. Students' responses revealed that learners across all three levels prefer simple, realistic mental models for metallic bonding and reveal to chemical bonding.

  3. Using chemical organization theory for model checking.

    Science.gov (United States)

    Kaleta, Christoph; Richter, Stephan; Dittrich, Peter

    2009-08-01

    The increasing number and complexity of biomodels makes automatic procedures for checking the models' properties and quality necessary. Approaches like elementary mode analysis, flux balance analysis, deficiency analysis and chemical organization theory (OT) require only the stoichiometric structure of the reaction network for derivation of valuable information. In formalisms like Systems Biology Markup Language (SBML), however, information about the stoichiometric coefficients required for an analysis of chemical organizations can be hidden in kinetic laws. First, we introduce an algorithm that uncovers stoichiometric information that might be hidden in the kinetic laws of a reaction network. This allows us to apply OT to SBML models using modifiers. Second, using the new algorithm, we performed a large-scale analysis of the 185 models contained in the manually curated BioModels Database. We found that for 41 models (22%) the set of organizations changes when modifiers are considered correctly. We discuss one of these models in detail (BIOMD149, a combined model of the ERK- and Wnt-signaling pathways), whose set of organizations drastically changes when modifiers are considered. Third, we found inconsistencies in 5 models (3%) and identified their characteristics. Compared with flux-based methods, OT is able to identify those species and reactions more accurately [in 26 cases (14%)] that can be present in a long-term simulation of the model. We conclude that our approach is a valuable tool that helps to improve the consistency of biomodels and their repositories. All data and a JAVA applet to check SBML-models is available from http://www.minet.uni-jena.de/csb/prj/ot/tools. Supplementary data are available at Bioinformatics online.

  4. Searching for functional gene modules with interaction component models

    Directory of Open Access Journals (Sweden)

    Kaski Samuel

    2010-01-01

    Full Text Available Abstract Background Functional gene modules and protein complexes are being sought from combinations of gene expression and protein-protein interaction data with various clustering-type methods. Central features missing from most of these methods are handling of uncertainty in both protein interaction and gene expression measurements, and in particular capability of modeling overlapping clusters. It would make sense to assume that proteins may play different roles in different functional modules, and the roles are evidenced in their interactions. Results We formulate a generative probabilistic model for protein-protein interaction links and introduce two ways for including gene expression data into the model. The model finds interaction components, which can be interpreted as overlapping clusters or functional modules. We demonstrate the performance on two data sets of yeast Saccharomyces cerevisiae. Our methods outperform a representative set of earlier models in the task of finding biologically relevant modules having enriched functional classes. Conclusions Combining protein interaction and gene expression data with a probabilistic generative model improves discovery of modules compared to approaches based on either data source alone. With a fairly simple model we can find biologically relevant modules better than with alternative methods, and in addition the modules may be inherently overlapping in the sense that different interactions may belong to different modules.

  5. Chemically etched modulation in wire radius for wire array Z-pinch perturbation studies

    Science.gov (United States)

    Jones, B.; Deeney, C.; McKenney, J. L.; Garrity, J. E.; Lobley, D. K.; Martin, K. L.; Griego, A. E.; Ramacciotti, J. P.; Bland, S. N.; Lebedev, S. V.; Bott, S. C.; Ampleford, D. J.; Palmer, J. B. A.; Rapley, J.; Hall, G.

    2004-11-01

    A technique for manufacturing wires with imposed modulation in radius with axial wavelengths as short as 1 mm is presented. Extruded aluminum 5056 with 15 μm diameter was masked and chemically etched to reduce the radius by ˜20% in selected regions. Characterized by scanning electron microscopy, the modulation in radius is a step function with a ˜10 μm wide conical transition between thick and thin segments, with some pitting in etched regions. Techniques for mounting and aligning these wires in arrays for fast z-pinch experiments will be discussed. Axially mass-modulated wire arrays of this type will allow the study of seeded Rayleigh-Taylor instabilities in z pinches, corona formation, wire initiation with varying current density in the wire core, and correlation of perturbations between adjacent wires. This tool will support magnetohydrodynamics code validation in complex three-dimensional geometries, and perhaps x-ray pulse shaping.

  6. Implementation and student perceptions of e-assessment in a Chemical Engineering module

    Science.gov (United States)

    Sorensen, Eva

    2013-05-01

    This paper describes work carried out at the Department of Chemical Engineering at UCL into the use of e-assessment in a second year module and, in particular, the student perceptions of this mode of assessment. Three quizzes were implemented in Moodle, the first two as formative assessment and the final quiz as summative assessment. The results were very encouraging and practically all students engaged with the process. An online survey was delivered to all students after the module, which showed that the students felt that e-assessment added value to their learning and they would like to see it implemented in other modules. The quizzes were intended to be mainly beneficial to the weaker students as it gave them an opportunity to go over key aspects of the material in their own time. Interestingly, the stronger students were even more in favour of e-learning than the weaker students, for whom the quizzes were originally designed.

  7. Chemical Dense Gas Modeling in Cities

    Science.gov (United States)

    Brown, M. J.; Williams, M. D.; Nelson, M. A.; Streit, G. E.

    2007-12-01

    Many industrial facilities have on-site storage of chemicals and are within a few kilometers of residential population. Chemicals are transported around the country via trains and trucks and often go through populated areas on their journey. Many of the chemicals, like chlorine and phosgene, are toxic and when released into the air are heavier-than-air dense gases that hug the ground and result in high airborne concentrations at breathing level. There is considerable concern about the vulnerability of these stored and transported chemicals to terrorist attack and the impact a release could have on highly-populated urban areas. There is the possibility that the impacts of a dense gas release within a city would be exacerbated since the buildings might act to trap the toxic cloud at street level and channel it over a large area down side streets. However, no one is quite sure what will happen for a release in cities since there is a dearth of experimental data. There are a number of fast-running dense gas models used in the air pollution and emergency response community, but there are none that account for the complex flow fields and turbulence generated by buildings. As part of this presentation, we will discuss current knowledge regarding dense gas releases around buildings and other obstacles. We will present information from wind tunnel and field experiments, as well as computational fluid dynamics modeling. We will also discuss new fast response modeling efforts which are trying to account for dense gas transport and dispersion in cities.

  8. Cumulus parameterizations in chemical transport models

    Science.gov (United States)

    Mahowald, Natalie M.; Rasch, Philip J.; Prinn, Ronald G.

    1995-12-01

    Global three-dimensional chemical transport models (CTMs) are valuable tools for studying processes controlling the distribution of trace constituents in the atmosphere. A major uncertainty in these models is the subgrid-scale parametrization of transport by cumulus convection. This study seeks to define the range of behavior of moist convective schemes and point toward more reliable formulations for inclusion in chemical transport models. The emphasis is on deriving convective transport from meteorological data sets (such as those from the forecast centers) which do not routinely include convective mass fluxes. Seven moist convective parameterizations are compared in a column model to examine the sensitivity of the vertical profile of trace gases to the parameterization used in a global chemical transport model. The moist convective schemes examined are the Emanuel scheme [Emanuel, 1991], the Feichter-Crutzen scheme [Feichter and Crutzen, 1990], the inverse thermodynamic scheme (described in this paper), two versions of a scheme suggested by Hack [Hack, 1994], and two versions of a scheme suggested by Tiedtke (one following the formulation used in the ECMWF (European Centre for Medium-Range Weather Forecasting) and ECHAM3 (European Centre and Hamburg Max-Planck-Institut) models [Tiedtke, 1989], and one formulated as in the TM2 (Transport Model-2) model (M. Heimann, personal communication, 1992). These convective schemes vary in the closure used to derive the mass fluxes, as well as the cloud model formulation, giving a broad range of results. In addition, two boundary layer schemes are compared: a state-of-the-art nonlocal boundary layer scheme [Holtslag and Boville, 1993] and a simple adiabatic mixing scheme described in this paper. Three tests are used to compare the moist convective schemes against observations. Although the tests conducted here cannot conclusively show that one parameterization is better than the others, the tests are a good measure of the

  9. MOZART, a global chemical transport model for ozone and related chemical tracers: 1. Model description

    Science.gov (United States)

    Brasseur, G. P.; Hauglustaine, D. A.; Walters, S.; Rasch, P. J.; Müller, J.-F.; Granier, C.; Tie, X. X.

    1998-11-01

    We present a new global three-dimensional chemical-transport model (called MOZART) developed in the framework of the NCAR Community Climate Model (CCM) and aimed at studying the distribution and budget of tropospheric ozone and its precursors. The model, developed with a horizontal resolution of 2.8° in longitude and latitude, includes 25 levels in the vertical between the Earth's surface and an upper boundary located at approximately 35 km altitude. In its present configuration the model calculates the global distribution of 56 chemical constituents with a timestep of 20 min, and accounts for surface emission and deposition, large-scale advective transport, subscale convective and boundary layer exchanges, chemical and photochemical transformations, as well as wet scavenging. Transport is simulated "off line" from CCM with dynamical variables provided every 3 hours from preestablished history tapes. Advection is calculated using the semi-Lagrangian transport scheme [Rasch and Williamson, 1990] developed for the MATCH model of Rasch et al. [1997]. Convective and boundary layer transports are expressed according to Hack [1994] and Holtslag and Boville [1993], respectively. A detailed evaluation of the model results is provided in a companion paper [Hauglustaine et al., this issue]. An analysis of the spatial and temporal variability in the chemical fields predicted by the model suggests that regional events such as summertime ozone episodes in polluted areas can be simulated by MOZART.

  10. Graphene-based THz modulator analyzed by equivalent circuit model

    DEFF Research Database (Denmark)

    Xiao, Binggang; Chen, Jing; Xie, Zhiyi

    2016-01-01

    A terahertz (THz) modulator based on graphene is proposed and analysed by use of equivalent transmission line of a homogeneous mediumand the local anisotropic model of the graphene conductivity. The result calculated by the equivalent circuit is consistent with that obtained byFresnel transfer...... matrices. For the modulator proposed here, when the frequency of carrier wave is 0.6 THz, the theoretical analysis indicatesthat the modulation bandwidth is 55.5 kHz and the modulation depth is 81.3% for voltage change from 0 to 50 V...

  11. Chemically induced mouse models of intestinal inflammation.

    Science.gov (United States)

    Wirtz, Stefan; Neufert, Clemens; Weigmann, Benno; Neurath, Markus F

    2007-01-01

    Animal models of intestinal inflammation are indispensable for our understanding of the pathogenesis of Crohn disease and ulcerative colitis, the two major forms of inflammatory bowel disease in humans. Here, we provide protocols for establishing murine 2,4,6-trinitro benzene sulfonic acid (TNBS)-, oxazolone- and both acute and chronic dextran sodium sulfate (DSS) colitis, the most widely used chemically induced models of intestinal inflammation. In the former two models, colitis is induced by intrarectal administration of the covalently reactive reagents TNBS/oxazolone, which are believed to induce a T-cell-mediated response against hapten-modified autologous proteins/luminal antigens. In the DSS model, mice are subjected several days to drinking water supplemented with DSS, which seems to be directly toxic to colonic epithelial cells of the basal crypts. The procedures for the hapten models of colitis and acute DSS colitis can be accomplished in about 2 weeks but the protocol for chronic DSS colitis takes about 2 months.

  12. Modulation of a ligand's energy landscape and kinetics by the chemical environment.

    Science.gov (United States)

    Held, Martin; Imhof, Petra; Keller, Bettina G; Noé, Frank

    2012-11-26

    Understanding how the chemical environment modulates the predominant conformations and kinetics of flexible molecules is a core interest of biochemistry and a prerequisite for the rational design of synthetic catalysts. This study combines molecular dynamics simulation and Markov state models (MSMs) to a systematic computational strategy for investigating the effect of the chemical environment of a molecule on its conformations and kinetics. MSMs allow quantities to be computed that are otherwise difficult to access, such as the metastable sets, their free energies, and the relaxation time scales related to the rare transitions between metastable states. Additionally, MSMs are useful to identify observables that may act as sensors for the conformational or binding state of the molecule, thus guiding the design of experiments. In the present study, the conformation dynamics of UDP-GlcNAc are studied in vacuum, water, water + Mg(2+), and in the protein UDP-GlcNAc 2-epimerase. It is found that addition of Mg(2+) significantly affects the conformational stability, thermodynamics, and kinetics of UDP-GlcNAc. In particular, the slowest structural process, puckering of the GlcNAc sugar, depends on the overall conformation of UDP-GlcNAc and may thus act as a sensor of whether Mg(2+) is bound or not. Interestingly, transferring the molecule from vacuum to water makes the protein-binding conformations UDP-GlcNAc first accessible, while adding Mg(2+) further stabilizes them by specifically associating to binding-competent conformations. While Mg(2+) is not cocrystallized in the UDP-GlcNAc 2-epimerase complex, the selectively stabilized Mg(2+)/UDP-GlcNAc complex may be a template for the bound state, and Mg(2+) may accompany the binding-competent ligand conformation to the binding pocket. This serves as a possible explanation of the enhanced epimerization rate in the presence of Mg(2+). This role of Mg(2+) has previously not been described and opens the question whether

  13. A Practical Irradiance Model for Bifacial PV Modules

    Energy Technology Data Exchange (ETDEWEB)

    Marion, Bill; MacAlpine, Sara; Deline, Chris; Asgharzadeh, Amir; Toor, Fatima; Riley, Daniel; Stein, Joshua; Hansen, Clifford

    2017-06-21

    A model, suitable for a row or multiple rows of photovoltaic (PV) modules, is presented for estimating the backside irradiance for bifacial PV modules. The model, which includes the effects of shading by the PV rows, is based on the use of configuration factors to determine the fraction of a source of irradiance that is received by the backside of the PV module. Backside irradiances are modeled along the sloped height of the PV module, but assumed not to vary along the length of the PV row. The backside irradiances are corrected for angle-of-incidence losses and may be added to the front side irradiance to determine the total irradiance resource for the PV cell. Model results are compared with the measured backside irradiances for NREL and Sandia PV systems, and with results when using ray tracing software.

  14. A Practical Irradiance Model for Bifacial PV Modules: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Marion, Bill; MacAlpine, Sara; Deline, Chris; Asgharzadeh, Amir; Toor, Fatima; Riley, Daniel; Stein, Joshua; Hansen, Clifford

    2017-06-15

    A model, suitable for a row or multiple rows of photovoltaic (PV) modules, is presented for estimating the backside irradiance for bifacial PV modules. The model, which includes the effects of shading by the PV rows, is based on the use of configuration factors (CFs) to determine the fraction of a source of irradiance that is received by the backside of the PV module. Backside irradiances are modeled along the sloped height of the PV module, but assumed not to vary along the length of the PV row. The backside irradiances are corrected for angle-of-incidence losses and may be added to the front side irradiance to determine the total irradiance resource for the PV cell. Model results are compared with the measured backside irradiances for NREL and Sandia PV systems, and with results when using the RADIANCE ray tracing program.

  15. Experimental study on trace chemical contaminant generation rates of human metabolism in spacecraft crew module

    Science.gov (United States)

    Lihua, Guo; Xinxing, He; Guoxin, Xu; Xin, Qi

    2012-12-01

    Trace chemical contaminants generated by human metabolism is a major source of contamination in spacecraft crew module. In this research, types and generation rates of pollutants from human metabolism were determined in the Chinese diets. Expired air, skin gas, and sweat of 20 subjects were analyzed at different exercise states in a simulated module. The exercise states were designed according to the basic activities in the orbit of astronauts. Qualitative and quantitative analyses of contaminants generated by human metabolic were performed with gas chromatography/mass spectrometry, gas chromatography and UV spectrophotometer. Sixteen chemical compounds from metabolic sources were found. With the increase in physical load, the concentrations of chemical compounds from human skin and expired air correspondingly increased. The species and the offgassing rates of pollutants from human metabolism are different among the Chinese, Americans and the Russians due to differences in ethnicity and dietary customs. This research provides data to aid in the design, development and operation of China's long duration space mission.

  16. Morphological and Chemical Analysis Of Degraded Single Junction Amorphous Silicon Module.

    Science.gov (United States)

    Osayemwenre, Gilbert; Meyer, Edson; Mamphweli, Sampson

    2017-01-01

    Photovoltaic solar modules have different defects and degradation characteristic modes. These defects/degradation modes normally heats up some regions in the PV module, depending on the degree and size of the localised heat or hot spot, the localized heat can rise above the temperature limit of the module thereby cause damage to the structural orientation. The presence of severe defect and degradation correlates with high temperature gradients that usually results in morphological damage especially under outdoor conditions. The present study investigates the effect of defect/degradation on the surface morphology of the single junction amorphous silicon modules (a-Si:H) during outdoor deployment. The observed structural damage was analysed using scanning electron microscope (SEM) and energy dispersion X-ray (EDX) to ascertain the elemental composition. Results show huge discrepancies in the chemical composition constitute alone different regions. The presence of high concentration of carbon and oxygen was found in the affected region. The authors sincerely thank GMDRC University of Fort Hare for financial support. The authors also wish to thank Eskom for financing this project.

  17. Modelling threats to water quality from fire suppression chemicals and post-fire erosion

    Science.gov (United States)

    Hyde, Kevin; Ziemniak, Chris; Elliot, William; Samuels, William

    2014-05-01

    Misapplication of fire retardant chemicals into streams and rivers may threaten aquatic life. The possible threat depends on the contaminant concentration that, in part, is controlled by dispersion within flowing water. In the event of a misapplication, methods are needed to rapidly estimate the chemical mass entering the waterway and the dispersion and transport within the system. Here we demonstrate a new tool that calculates the chemical mass based on aircraft delivery system, fire chemical type, and stream and intersect geometry. The estimated mass is intended to be transferred into a GIS module that uses real-time stream data to map and simulate the dispersion and transport downstream. This system currently accounts only for aqueous transport. We envision that the GIS module can be modified to incorporate sediment transport, specifically to model movement of sediments from post-fire erosion. This modification could support assessment of threats of post-fire erosion to water quality and water supply systems.

  18. A detailed modeling of photovoltaic module using MATLAB

    Science.gov (United States)

    Bellia, Habbati; Youcef, Ramdani; Fatima, Moulay

    2014-06-01

    The PV module is the interface which converts light into electricity. Modeling this device, necessarily requires taking weather data (irradiance and temperature) as input variables. The output can be current, voltage, power or other. However, trace the characteristics I(V) or P(V) needs of these three variables. Any change in the entries immediately implies changes in outputs. That is why, it is important to use an accurate model for the PV module. This paper presents a detailed modeling of the effect of irradiance and temperature on the parameters of the PV module. The chosen model is the single diode model with both series and parallel resistors for greater accuracy. The detailed modeling is then simulated step by step using MATLAB/Simulink software due to its frequent use and its effectiveness.

  19. Model documentation: Electricity Market Module, Electricity Fuel Dispatch Submodule

    Energy Technology Data Exchange (ETDEWEB)

    1994-04-08

    This report documents the objectives, analytical approach and development of the National Energy Modeling System Electricity Fuel Dispatch Submodule (EFD), a submodule of the Electricity Market Module (EMM). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated through the synthesis and scenario development based on these components.

  20. Coupling a transient solvent extraction module with the separations and safeguards performance model.

    Energy Technology Data Exchange (ETDEWEB)

    DePaoli, David W. (Oak Ridge National Laboratory, Oak Ridge, TN); Birdwell, Joseph F. (Oak Ridge National Laboratory, Oak Ridge, TN); Gauld, Ian C. (Oak Ridge National Laboratory, Oak Ridge, TN); Cipiti, Benjamin B.; de Almeida, Valmor F. (Oak Ridge National Laboratory, Oak Ridge, TN)

    2009-10-01

    A number of codes have been developed in the past for safeguards analysis, but many are dated, and no single code is able to cover all aspects of materials accountancy, process monitoring, and diversion scenario analysis. The purpose of this work was to integrate a transient solvent extraction simulation module developed at Oak Ridge National Laboratory, with the Separations and Safeguards Performance Model (SSPM), developed at Sandia National Laboratory, as a first step toward creating a more versatile design and evaluation tool. The SSPM was designed for materials accountancy and process monitoring analyses, but previous versions of the code have included limited detail on the chemical processes, including chemical separations. The transient solvent extraction model is based on the ORNL SEPHIS code approach to consider solute build up in a bank of contactors in the PUREX process. Combined, these capabilities yield a more robust transient separations and safeguards model for evaluating safeguards system design. This coupling and initial results are presented. In addition, some observations toward further enhancement of separations and safeguards modeling based on this effort are provided, including: items to be addressed in integrating legacy codes, additional improvements needed for a fully functional solvent extraction module, and recommendations for future integration of other chemical process modules.

  1. Coupling a Transient Solvent Extraction Module with the Separations and Safeguards Performance Model

    Energy Technology Data Exchange (ETDEWEB)

    de Almeida, Valmor F [ORNL; Birdwell Jr, Joseph F [ORNL; DePaoli, David W [ORNL; Gauld, Ian C [ORNL

    2009-10-01

    A past difficulty in safeguards design for reprocessing plants is that no code existed for analysis and evaluation of the design. A number of codes have been developed in the past, but many are dated, and no single code is able to cover all aspects of materials accountancy, process monitoring, and diversion scenario analysis. The purpose of this work was to integrate a transient solvent extraction simulation module developed at Oak Ridge National Laboratory, with the SSPM Separations and Safeguards Performance Model, developed at Sandia National Laboratory, as a first step toward creating a more versatile design and evaluation tool. The SSPM was designed for materials accountancy and process monitoring analyses, but previous versions of the code have included limited detail on the chemical processes, including chemical separations. The transient solvent extraction model is based on the ORNL SEPHIS code approach to consider solute build up in a bank of contactors in the PUREX process. Combined, these capabilities yield a much more robust transient separations and safeguards model for evaluating safeguards system design. This coupling and the initial results are presented. In addition, some observations toward further enhancement of separations and safeguards modeling based on this effort are provided, including: items to be addressed in integrating legacy codes, additional improvements needed for a fully functional solvent extraction module, and recommendations for future integration of other chemical process modules.

  2. Chemical Mechanism Solvers in Air Quality Models

    Directory of Open Access Journals (Sweden)

    John C. Linford

    2011-09-01

    Full Text Available The solution of chemical kinetics is one of the most computationally intensivetasks in atmospheric chemical transport simulations. Due to the stiff nature of the system,implicit time stepping algorithms which repeatedly solve linear systems of equations arenecessary. This paper reviews the issues and challenges associated with the construction ofefficient chemical solvers, discusses several families of algorithms, presents strategies forincreasing computational efficiency, and gives insight into implementing chemical solverson accelerated computer architectures.

  3. Boundary algebras and Kac modules for logarithmic minimal models

    Energy Technology Data Exchange (ETDEWEB)

    Morin-Duchesne, Alexi, E-mail: alexi.morin-duchesne@uclouvain.be [Institut de Recherche en Mathématique et Physique, Université Catholique de Louvain, Louvain-la-Neuve, B-1348 (Belgium); Rasmussen, Jørgen, E-mail: j.rasmussen@uq.edu.au [School of Mathematics and Physics, University of Queensland, St Lucia, Brisbane, Queensland 4072 (Australia); Ridout, David, E-mail: david.ridout@anu.edu.au [Department of Theoretical Physics and Mathematical Sciences Institute, Australian National University, Acton, ACT 2601 (Australia)

    2015-10-15

    Virasoro Kac modules were originally introduced indirectly as representations whose characters arise in the continuum scaling limits of certain transfer matrices in logarithmic minimal models, described using Temperley–Lieb algebras. The lattice transfer operators include seams on the boundary that use Wenzl–Jones projectors. If the projectors are singular, the original prescription is to select a subspace of the Temperley–Lieb modules on which the action of the transfer operators is non-singular. However, this prescription does not, in general, yield representations of the Temperley–Lieb algebras and the Virasoro Kac modules have remained largely unidentified. Here, we introduce the appropriate algebraic framework for the lattice analysis as a quotient of the one-boundary Temperley–Lieb algebra. The corresponding standard modules are introduced and examined using invariant bilinear forms and their Gram determinants. The structures of the Virasoro Kac modules are inferred from these results and are found to be given by finitely generated submodules of Feigin–Fuchs modules. Additional evidence for this identification is obtained by comparing the formalism of lattice fusion with the fusion rules of the Virasoro Kac modules. These are obtained, at the character level, in complete generality by applying a Verlinde-like formula and, at the module level, in many explicit examples by applying the Nahm–Gaberdiel–Kausch fusion algorithm.

  4. A mesoscale chemical transport model (MEDIUM) nested in a global chemical transport model (MEDIANTE)

    Energy Technology Data Exchange (ETDEWEB)

    Claveau, J.; Ramaroson, R. [Office National d`Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)

    1997-12-31

    The lower stratosphere and upper troposphere (UT-LS) are frequently subject to mesoscale or local scale exchange of air masses occurring along discontinuities. This exchange (e.g. downward) can constitute one of the most important source of ozone from the stratosphere down to the middle troposphere where strong mixing dilutes the air mass and competing the non-linear chemistry. The distribution of the chemical species in the troposphere and the lower stratosphere depends upon various source emissions, e.g. from polluted boundary layer or from aircraft emissions. Global models, as well as chemical transport models describe the climatological state of the atmosphere and are not able to describe correctly the stratosphere and troposphere exchange. Mesoscale models go further in the description of smaller scales and can reasonably include a rather detailed chemistry. They can be used to assess the budget of NO{sub x} from aircraft emissions in a mesoscale domain. (author) 4 refs.

  5. An Improved Nonlinear Five-Point Model for Photovoltaic Modules

    Directory of Open Access Journals (Sweden)

    Sakaros Bogning Dongue

    2013-01-01

    Full Text Available This paper presents an improved nonlinear five-point model capable of analytically describing the electrical behaviors of a photovoltaic module for each generic operating condition of temperature and solar irradiance. The models used to replicate the electrical behaviors of operating PV modules are usually based on some simplified assumptions which provide convenient mathematical model which can be used in conventional simulation tools. Unfortunately, these assumptions cause some inaccuracies, and hence unrealistic economic returns are predicted. As an alternative, we used the advantages of a nonlinear analytical five-point model to take into account the nonideal diode effects and nonlinear effects generally ignored, which PV modules operation depends on. To verify the capability of our method to fit PV panel characteristics, the procedure was tested on three different panels. Results were compared with the data issued by manufacturers and with the results obtained using the five-parameter model proposed by other authors.

  6. Modules for in vitro metabolic engineering: Pathway assembly for bio-based production of value-added chemicals

    Directory of Open Access Journals (Sweden)

    Hironori Taniguchi

    2017-06-01

    Full Text Available Bio-based chemical production has drawn attention regarding the realization of a sustainable society. In vitro metabolic engineering is one of the methods used for the bio-based production of value-added chemicals. This method involves the reconstitution of natural or artificial metabolic pathways by assembling purified/semi-purified enzymes in vitro. Enzymes from distinct sources can be combined to construct desired reaction cascades with fewer biological constraints in one vessel, enabling easier pathway design with high modularity. Multiple modules have been designed, built, tested, and improved by different groups for different purpose. In this review, we focus on these in vitro metabolic engineering modules, especially focusing on the carbon metabolism, and present an overview of input modules, output modules, and other modules related to cofactor management.

  7. Modelling chemical depletion profiles in regolith

    Science.gov (United States)

    Brantley, S.L.; Bandstra, J.; Moore, J.; White, A.F.

    2008-01-01

    Chemical or mineralogical profiles in regolith display reaction fronts that document depletion of leachable elements or minerals. A generalized equation employing lumped parameters was derived to model such ubiquitously observed patterns:C = frac(C0, frac(C0 - Cx = 0, Cx = 0) exp (??ini ?? over(k, ??) ?? x) + 1)Here C, Cx = 0, and Co are the concentrations of an element at a given depth x, at the top of the reaction front, or in parent respectively. ??ini is the roughness of the dissolving mineral in the parent and k???? is a lumped kinetic parameter. This kinetic parameter is an inverse function of the porefluid advective velocity and a direct function of the dissolution rate constant times mineral surface area per unit volume regolith. This model equation fits profiles of concentration versus depth for albite in seven weathering systems and is consistent with the interpretation that the surface area (m2 mineral m- 3 bulk regolith) varies linearly with the concentration of the dissolving mineral across the front. Dissolution rate constants can be calculated from the lumped fit parameters for these profiles using observed values of weathering advance rate, the proton driving force, the geometric surface area per unit volume regolith and parent concentration of albite. These calculated values of the dissolution rate constant compare favorably to literature values. The model equation, useful for reaction fronts in both steady-state erosional and quasi-stationary non-erosional systems, incorporates the variation of reaction affinity using pH as a master variable. Use of this model equation to fit depletion fronts for soils highlights the importance of buffering of pH in the soil system. Furthermore, the equation should allow better understanding of the effects of important environmental variables on weathering rates. ?? 2008.

  8. Systems Toxicology of Chemically Induced Liver and Kidney Injuries: Histopathology-Associated Gene Co-Expression Modules

    Science.gov (United States)

    2016-01-04

    2016 (wileyonlinelibrary.com) DOI 10.1002/jat.3278Systems toxicology of chemically induced liver and kidney injuries: histopathology -associated gene...Mapping chemical injuries to organ-specific histopathology outcomes via biomarkers will provide a foundation for designing precise and robust diagnostic...exposures and adverse histopathology assessments in Sprague–Dawley rats. We proposed a protocol for selecting gene modules associated with chemical-induced

  9. A low dose chemical mixture modulates the effect of PFNA in male rats

    DEFF Research Database (Denmark)

    Hadrup, Niels; Skov, Kasper; Taxvig, Camilla

    2013-01-01

    Purpose: When mathematical models are applied for assessment of chemical mixture effects, assumptions of lack of synergy or potentiation have to be made; Thus joint effects of chemicals are anticipated not to be unexpectedly high. The present investigation was designed to test whether a chemical...... mixture at human relevant doses interacts with perfluorononanoic acid (PFNA) by synergy or potentiation. Methods: Male rats were given PFNA at 0.0125, 0.25 or 5 mg/kg bw/day for 14 days with or without a mixture containing 12 endocrine disrupters (total dose 2.5 mg/kg bw/day), bergamottin from grapefruit...... on testes enzyme mRNA levels. These effects were similar both with and without mixture. In contrast, co-treatment with mixture increased both relative and absolute liver weights of the 5 mg/kg/day PFNA, suggesting that liver toxicity was exacerbated by the mixture. These data suggest that a chemical mixture...

  10. Parameter Estimation for Single Diode Models of Photovoltaic Modules

    Energy Technology Data Exchange (ETDEWEB)

    Hansen, Clifford [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Photovoltaic and Distributed Systems Integration Dept.

    2015-03-01

    Many popular models for photovoltaic system performance employ a single diode model to compute the I - V curve for a module or string of modules at given irradiance and temperature conditions. A single diode model requires a number of parameters to be estimated from measured I - V curves. Many available parameter estimation methods use only short circuit, o pen circuit and maximum power points for a single I - V curve at standard test conditions together with temperature coefficients determined separately for individual cells. In contrast, module testing frequently records I - V curves over a wide range of irradi ance and temperature conditions which, when available , should also be used to parameterize the performance model. We present a parameter estimation method that makes use of a fu ll range of available I - V curves. We verify the accuracy of the method by recov ering known parameter values from simulated I - V curves . We validate the method by estimating model parameters for a module using outdoor test data and predicting the outdoor performance of the module.

  11. Disrupted startle modulation in animal models for affective disorders.

    Science.gov (United States)

    Bijlsma, E Y; Oosting, R S; Olivier, B; Groenink, L

    2010-04-02

    Affective startle modulation is used to study emotional reactivity in humans, and blunted affective startle modulation has been reported in depressed patients. To determine whether blunted affective startle modulation is also a common feature in animal models for affective disorders, light-enhanced startle was studied in three models: inescapable foot shock (IFS), repeated restraint stress (RRS) and olfactory bulbectomy (OBX). In addition, prepulse inhibition was studied in these models. Light-enhanced startle was blunted following IFS and OBX and RRS decreased overall startle responding. Prepulse inhibition, however, was unaffected. These findings indicate that induction models for affective disorders may be associated with long term effects on affective startle modulation. The lack of changes in sensory motor gating suggests that these changes can be ascribed to alterations in emotional reactivity. In conclusion, our results indicate that the blunted affective startle modulation seen in animal models for affective disorders may be used to examine the mechanisms underlying altered emotional reactivity. Copyright 2009 Elsevier B.V. All rights reserved.

  12. Removal of Viruses in Drinking Water- Ultrafiltration Module with a Cut Fiber, Dow Chemical Company - Dow Water & Process Solutions, SFD-2880 - Ultrafiltration Module

    Science.gov (United States)

    The purpose of this verification was a cut fiber challenge study for the Dow Chemical Company SFD-2880 UF membrane module. MS2 coliphage virus was the surrogate challenge organism. The challenge tests followed the requirements of the Department of Health Victoria (Australia) Dr...

  13. Systems toxicology of chemically induced liver and kidney injuries: histopathology‐associated gene co‐expression modules

    Science.gov (United States)

    Te, Jerez A.; AbdulHameed, Mohamed Diwan M.

    2016-01-01

    Abstract Organ injuries caused by environmental chemical exposures or use of pharmaceutical drugs pose a serious health risk that may be difficult to assess because of a lack of non‐invasive diagnostic tests. Mapping chemical injuries to organ‐specific histopathology outcomes via biomarkers will provide a foundation for designing precise and robust diagnostic tests. We identified co‐expressed genes (modules) specific to injury endpoints using the Open Toxicogenomics Project‐Genomics Assisted Toxicity Evaluation System (TG‐GATEs) – a toxicogenomics database containing organ‐specific gene expression data matched to dose‐ and time‐dependent chemical exposures and adverse histopathology assessments in Sprague–Dawley rats. We proposed a protocol for selecting gene modules associated with chemical‐induced injuries that classify 11 liver and eight kidney histopathology endpoints based on dose‐dependent activation of the identified modules. We showed that the activation of the modules for a particular chemical exposure condition, i.e., chemical‐time‐dose combination, correlated with the severity of histopathological damage in a dose‐dependent manner. Furthermore, the modules could distinguish different types of injuries caused by chemical exposures as well as determine whether the injury module activation was specific to the tissue of origin (liver and kidney). The generated modules provide a link between toxic chemical exposures, different molecular initiating events among underlying molecular pathways and resultant organ damage. Published 2016. This article is a U.S. Government work and is in the public domain in the USA. Journal of Applied Toxicology published by John Wiley & Sons, Ltd. PMID:26725466

  14. GREENSCOPE: A Method for Modeling Chemical Process ...

    Science.gov (United States)

    Current work within the U.S. Environmental Protection Agency’s National Risk Management Research Laboratory is focused on the development of a method for modeling chemical process sustainability. The GREENSCOPE methodology, defined for the four bases of Environment, Economics, Efficiency, and Energy, can evaluate processes with over a hundred different indicators. These indicators provide a means for realizing the principles of green chemistry and green engineering in the context of sustainability. Development of the methodology has centered around three focal points. One is a taxonomy of impacts that describe the indicators and provide absolute scales for their evaluation. The setting of best and worst limits for the indicators allows the user to know the status of the process under study in relation to understood values. Thus, existing or imagined processes can be evaluated according to their relative indicator scores, and process modifications can strive towards realizable targets. A second area of focus is in advancing definitions of data needs for the many indicators of the taxonomy. Each of the indicators has specific data that is necessary for their calculation. Values needed and data sources have been identified. These needs can be mapped according to the information source (e.g., input stream, output stream, external data, etc.) for each of the bases. The user can visualize data-indicator relationships on the way to choosing selected ones for evalua

  15. Gap junction modulation by extracellular signaling molecules: the thymus model

    Directory of Open Access Journals (Sweden)

    Alves L.A.

    2000-01-01

    Full Text Available Gap junctions are intercellular channels which connect adjacent cells and allow direct exchange of molecules of low molecular weight between them. Such a communication has been described as fundamental in many systems due to its importance in coordination, proliferation and differentiation. Recently, it has been shown that gap junctional intercellular communication (GJIC can be modulated by several extracellular soluble factors such as classical hormones, neurotransmitters, interleukins, growth factors and some paracrine substances. Herein, we discuss some aspects of the general modulation of GJIC by extracellular messenger molecules and more particularly the regulation of such communication in the thymus gland. Additionally, we discuss recent data concerning the study of different neuropeptides and hormones in the modulation of GJIC in thymic epithelial cells. We also suggest that the thymus may be viewed as a model to study the modulation of gap junction communication by different extracellular messengers involved in non-classical circuits, since this organ is under bidirectional neuroimmunoendocrine control.

  16. A neural network model of attention-modulated neurodynamics.

    Science.gov (United States)

    Gu, Yuqiao; Liljenström, Hans

    2007-12-01

    Visual attention appears to modulate cortical neurodynamics and synchronization through various cholinergic mechanisms. In order to study these mechanisms, we have developed a neural network model of visual cortex area V4, based on psychophysical, anatomical and physiological data. With this model, we want to link selective visual information processing to neural circuits within V4, bottom-up sensory input pathways, top-down attention input pathways, and to cholinergic modulation from the prefrontal lobe. We investigate cellular and network mechanisms underlying some recent analytical results from visual attention experimental data. Our model can reproduce the experimental findings that attention to a stimulus causes increased gamma-frequency synchronization in the superficial layers. Computer simulations and STA power analysis also demonstrate different effects of the different cholinergic attention modulation action mechanisms.

  17. Modeling release of chemicals from multilayer materials into food

    Directory of Open Access Journals (Sweden)

    Huang Xiu-Ling

    2016-01-01

    Full Text Available The migration of chemicals from materials into food is predictable by various mathematical models. In this article, a general mathematical model is developed to quantify the release of chemicals through multilayer packaging films based on Fick's diffusion. The model is solved numerically to elucidate the effects of different diffusivity values of different layers, distribution of chemical between two adjacent layers and between material and food, mass transfer at the interface of material and food on the migration process.

  18. Fate modelling of chemical compounds with incomplete data sets

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout

    2011-01-01

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

  19. Chemical and Biophysical Modulation of Cas9 for Tunable Genome Engineering.

    Science.gov (United States)

    Nuñez, James K; Harrington, Lucas B; Doudna, Jennifer A

    2016-03-18

    The application of the CRISPR-Cas9 system for genome engineering has revolutionized the ability to interrogate genomes of mammalian cells. Programming the Cas9 endonuclease to induce DNA breaks at specified sites is achieved by simply modifying the sequence of its cognate guide RNA. Although Cas9-mediated genome editing has been shown to be highly specific, cleavage events at off-target sites have also been reported. Minimizing, and eventually abolishing, unwanted off-target cleavage remains a major goal of the CRISPR-Cas9 technology before its implementation for therapeutic use. Recent efforts have turned to chemical biology and biophysical approaches to engineer inducible genome editing systems for controlling Cas9 activity at the transcriptional and protein levels. Here, we review recent advancements to modulate Cas9-mediated genome editing by engineering split-Cas9 constructs, inteins, small molecules, protein-based dimerizing domains, and light-inducible systems.

  20. Chemical Leasing business models and corporate social responsibility.

    Science.gov (United States)

    Moser, Frank; Jakl, Thomas; Joas, Reihard; Dondi, Francesco

    2014-11-01

    Chemical Leasing is a service-oriented business model that shifts the focus from increasing sales volume of chemicals towards a value-added approach. Recent pilot projects have shown the economic benefits of introducing Chemical Leasing business models in a broad range of sectors. A decade after its introduction, the promotion of Chemical Leasing is still predominantly done by the public sector and international organizations. We show in this paper that awareness-raising activities to disseminate information on this innovative business model mainly focus on the economic benefits. We argue that selling Chemical Leasing business models solely on the grounds of economic and ecological considerations falls short of branding it as a corporate social responsibility initiative, which, for this paper, is defined as a stakeholder-oriented concept that extends beyond the organization's boundaries and is driven by an ethical understanding of the organization's responsibility for the impact of its business activities. For the analysis of Chemical Leasing business models, we introduce two case studies from the water purification and metal degreasing fields, focusing on employees and local communities as two specific stakeholder groups of the company introducing Chemical Leasing. The paper seeks to demonstrate that Chemical Leasing business models can be branded as a corporate social responsibility initiative by outlining the vast potential of Chemical Leasing to improve occupational health and safety and to strengthen the ability of companies to protect the environment from the adverse effects of the chemicals they apply.

  1. Property Modelling for Applications in Chemical Product and Process Design

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    Physical-chemical properties of pure chemicals and their mixtures play an important role in the design of chemicals based products and the processes that manufacture them. Although, the use of experimental data in design and analysis of chemicals based products and their processes is desirable...... such as database, property model library, model parameter regression, and, property-model based product-process design will be presented. The database contains pure component and mixture data for a wide range of organic chemicals. The property models are based on the combined group contribution and atom...... connectivity approach, called the GC-plus approach. This approach has been used to predict single value pure component properties, mixture properties of organic chemicals as well as average properties of polymer repeat units. An important feature of the GC-plus approach is that when a group parameter...

  2. Bilinear modulation models for seasonal tables of counts

    NARCIS (Netherlands)

    B.D. Marx (Brian); P.H.C. Eilers (Paul); J. Gampe (Jutta); R. Rau (Roland)

    2010-01-01

    textabstractWe propose generalized linear models for time or age-time tables of seasonal counts, with the goal of better understanding seasonal patterns in the data. The linear predictor contains a smooth component for the trend and the product of a smooth component (the modulation) and a periodic

  3. Model institutional infrastructures for recycling of photovoltaic modules

    Energy Technology Data Exchange (ETDEWEB)

    Reaven, S.J.; Moskowitz, P.D.; Fthenakis, V.

    1996-01-01

    How will photovoltaic modules (PVMS) be recycled at the end of their service lives? This question has technological and institutional components (Reaven, 1994a). The technological aspect concerns the physical means of recycling: what advantages and disadvantages of the several existing and emerging mechanical, thermal, and chemical recycling processes and facilities merit consideration? The institutional dimension refers to the arrangements for recycling: what are the operational and financial roles of the parties with an interest in PVM recycling? These parties include PVM manufacturers, trade organizations; distributors, and retailers; residential, commercial, and utility PVM users; waste collectors, transporters, reclaimers, and reclaimers; and governments.

  4. Part 6: Modelling of simultaneous chemical-biological P removal ...

    African Journals Online (AJOL)

    drinie

    This paper reviews three published models for simultaneous chemical phosphorus precipitation in activated sludge systems using metal salts. ... Moreover, interaction between the chemical and biological P removal mechanisms in the model is confined to “competition” for available ...... Stormwater Collection. Sheraton ...

  5. Part 6: Modelling of simultaneous chemical-biological P removal ...

    African Journals Online (AJOL)

    drinie

    The use of simultaneous chemical precipitation in modified activated sludge systems exhibiting biological excess phosphate removal. Part 6: Modelling of simultaneous chemical-biological. P removal – Review of existing models. DW de Haas#, MC Wentzel* and GA Ekama. Dept. of Civil Engineering, University of Cape ...

  6. Property Model-Based Chemcal Substitution and Chemical Formulation Design

    DEFF Research Database (Denmark)

    Jhamb, Spardha Virendra; Liang, Xiaodong; Hukkerikar, Amol Shivajirao

    Chemical-based products including structured product formulations and single molecule products have proven to be a boon to mankind and have been a significant part of our economies. Our life and the changes around us cannot be imagined without the presence or involvement of chemicals. But like....... The goal therefore is to investigate comprehensively the uses and properties of the chemicals of concern; develop a systematic framework to identify, compare and select safer alternatives to these including their corresponding manufacturing processes; and finally design safe chemical product formulations...... or product formulations with improved product performance. The model-based approach makes use of validated property models to identify the chemicals which need to be substituted, that is, the chemicals that meet the desired physico-chemical properties but not the regulatory (EH&S: environmental, health...

  7. X-Parameter Based Modelling of Polar Modulated Power Amplifiers

    DEFF Research Database (Denmark)

    Wang, Yelin; Nielsen, Troels Studsgaard; Sira, Daniel

    2013-01-01

    X-parameters are developed as an extension of S-parameters capable of modelling non-linear devices driven by large signals. They are suitable for devices having only radio frequency (RF) and DC ports. In a polar power amplifier (PA), phase and envelope of the input modulated signal are applied...... is modelled by X-parameters and the envelope path of the polar PA is simulated by a low-pass filter. The solution can be applied to a group of polar PAs who have the similar topology and design as the one in this work. Modulated signals with different channel bandwidths were applied to the model of the polar...... PA for simulations. The simulated error vector magnitude (EVM) and adjacent channel power ratio (ACPR) were compared with the measured data to validate the model. The maximum differences between the simulated and measured EVM and ACPR are less than 2% point and 3 dB, respectively....

  8. Integrated modelling of physical, chemical and biological weather

    DEFF Research Database (Denmark)

    Kurganskiy, Alexander

    Integrated modelling of physical, chemical and biological weather has been widely considered during the recent decades. Such modelling includes interactions of atmospheric physics and chemical/biological aerosol concentrations. Emitted aerosols are subject to atmospheric transport, dispersion...... and deposition, but in turn they impact the radiation as well as cloud and precipitation formation. The present study focuses on birch pollen modelling as well as on physical and chemical weather with emphasis on black carbon (BC) aerosol modelling. The Enviro-HIRLAM model has been used for the study....... This is an online-coupled meteorology-chemistry model where chemical constituents and different types of aerosols are an integrated part of the dynamical model, i.e., these constituents are transported in the same way as, e.g., water vapor and cloud water, and, at the same time, the aerosols can interactively...

  9. Modelling Human Exposure to Chemicals in Food

    NARCIS (Netherlands)

    Slob W

    1993-01-01

    Exposure to foodborne chemicals is often estimated using the average consumption pattern in the human population. To protect the human population instead of the average individual, however, interindividual variability in consumption behaviour must be taken into account. This report shows how food

  10. CHEMICAL STRUCTURES AND THEORETICAL MODELS OF ...

    African Journals Online (AJOL)

    Preferred Customer

    ABSTRACT. To better understand the chemistry involved in the lean-fuel combustion, the chemical structure ..... Neither methanol nor acrolein could be detected, even in the leanest flame. These species should be analysed on the first gas chromatograph with detection limit estimated to 100 ppm, so that it can be concluded ...

  11. On Markov Modulated Mean-Reverting Price-Difference Models

    Directory of Open Access Journals (Sweden)

    W. P. Malcom

    2008-06-01

    Full Text Available In this paper we develop a stochastic model incorporating a double-Markov modulated mean-reversion model. Unlike a price process the basis process X can take positive or negative values. This model is based on an explicit discretisation of the corresponding continuous time dynamics. The new feature in our model is that we suppose the mean reverting level in our dynamics as well as the noise coefficient can change according to the states of some finite-state Markov processes which could be the economy and some other unseen random phenomenon.

  12. Modulational instability in the nonlocal chi(2)-model

    DEFF Research Database (Denmark)

    Wyller, John Andreas; Krolikowski, Wieslaw; Bang, Ole

    2007-01-01

    in the parameter space for which a fundamental gain band exists, and regions for which higher order gain bands and modulational stability exist. We also show that the MI analysis for the nonlocal model is applicable in the finite walk-off case. Finally, we show that the plane waves of the nonlocal chi((2))-model......We investigate in detail the linear regime of the modulational instability (MI) properties of the plane waves of the nonlocal model for chi((2))- media formulated in Nikolov et al. [N.I. Nikolov, D. Neshev, O. Bang, W.Z. Krolikowski, Quadratic solitons as nonlocal solitons, Phys. Rev. E 68 (2003......) 036614; I.V. Shadrivov, A.A. Zharov, Dynamics of optical spatial solitons near the interface between two quadratically nonlinear media, J. Opt. Soc. Amer. B 19 (2002) 596-602]. It is shown that the MI is of the oscillatory type and of finite bandwidth. Moreover, it is possible to identify regions...

  13. PhreeqcRM: A reaction module for transport simulators based on the geochemical model PHREEQC

    Science.gov (United States)

    Parkhurst, David L.; Wissmeier, Laurin

    2015-01-01

    PhreeqcRM is a geochemical reaction module designed specifically to perform equilibrium and kinetic reaction calculations for reactive transport simulators that use an operator-splitting approach. The basic function of the reaction module is to take component concentrations from the model cells of the transport simulator, run geochemical reactions, and return updated component concentrations to the transport simulator. If multicomponent diffusion is modeled (e.g., Nernst–Planck equation), then aqueous species concentrations can be used instead of component concentrations. The reaction capabilities are a complete implementation of the reaction capabilities of PHREEQC. In each cell, the reaction module maintains the composition of all of the reactants, which may include minerals, exchangers, surface complexers, gas phases, solid solutions, and user-defined kinetic reactants.PhreeqcRM assigns initial and boundary conditions for model cells based on standard PHREEQC input definitions (files or strings) of chemical compositions of solutions and reactants. Additional PhreeqcRM capabilities include methods to eliminate reaction calculations for inactive parts of a model domain, transfer concentrations and other model properties, and retrieve selected results. The module demonstrates good scalability for parallel processing by using multiprocessing with MPI (message passing interface) on distributed memory systems, and limited scalability using multithreading with OpenMP on shared memory systems. PhreeqcRM is written in C++, but interfaces allow methods to be called from C or Fortran. By using the PhreeqcRM reaction module, an existing multicomponent transport simulator can be extended to simulate a wide range of geochemical reactions. Results of the implementation of PhreeqcRM as the reaction engine for transport simulators PHAST and FEFLOW are shown by using an analytical solution and the reactive transport benchmark of MoMaS.

  14. AN AB INITIO MODEL FOR COSMIC-RAY MODULATION

    Energy Technology Data Exchange (ETDEWEB)

    Engelbrecht, N. E.; Burger, R. A. [Center for Space Research, North-West University, Potchefstroom 2520 (South Africa)

    2013-07-20

    A proper understanding of the effects of turbulence on the diffusion and drift of cosmic rays (CRs) is of vital importance for a better understanding of CR modulation in the heliosphere. This study presents an ab initio model for CR modulation, incorporating for the first time the results yielded by a two-component turbulence transport model. This model is solved for solar minimum heliospheric conditions, utilizing boundary values chosen so that model results are in reasonable agreement with spacecraft observations of turbulence quantities in the solar ecliptic plane and along the out-of-ecliptic trajectory of the Ulysses spacecraft. These results are employed as inputs for modeled slab and two-dimensional (2D) turbulence energy spectra. The modeled 2D spectrum is chosen based on physical considerations, with a drop-off at the very lowest wavenumbers. There currently exist no models or observations for the wavenumber where this drop-off occurs, and it is considered to be the only free parameter in this study. The modeled spectra are used as inputs for parallel mean free path expressions based on those derived from quasi-linear theory and perpendicular mean free paths from extended nonlinear guiding center theory. Furthermore, the effects of turbulence on CR drifts are modeled in a self-consistent way, also employing a recently developed model for wavy current sheet drift. The resulting diffusion and drift coefficients are applied to the study of galactic CR protons and antiprotons using a 3D, steady-state CR modulation code, and sample solutions in fair to good agreement with multiple spacecraft observations are presented.

  15. Comparison of Predictive Models for PV Module Performance (Presentation)

    Energy Technology Data Exchange (ETDEWEB)

    Marion, B.

    2008-05-01

    This paper examines three models used to estimate the maximum power (P{sub m}) of PV modules when the irradiance and PV cell temperature are known: (1) the power temperature coefficient model, (2) the PVFORM model, and (3) the bilinear interpolation model. A variation of the power temperature coefficient model is also presented that improved model accuracy. For modeling values of P{sub m}, an 'effective' plane-of-array (POA) irradiance (E{sub e}) and the PV cell temperature (T) are used as model inputs. Using E{sub e} essentially removes the effects of variations in solar spectrum and reflectance losses, and permits the influence of irradiance and temperature on model performance for P{sub m} to be more easily studied. Eq. 1 is used to determine E{sub e} from T and the PV module's measured short-circuit current (I{sub sc}). Zero subscripts denote performance at Standard Reporting Conditions (SRC).

  16. Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Silke, E J; Pitz, W J; Westbrook, C K; Ribaucour, M

    2006-11-10

    A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Reaction rate constant rules are developed for the low temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Since cyclohexane produces only one type of cyclohexyl radical, much of the low temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical + O{sub 2} through five, six and seven membered ring transition states. The direct elimination of cyclohexene and HO{sub 2} from RO{sub 2} is included in the treatment using a modified rate constant of Cavallotti et al. Published and unpublished data from the Lille rapid compression machine, as well as jet-stirred reactor data are used to validate the mechanism. The effect of heat loss is included in the simulations, an improvement on previous studies on cyclohexane. Calculations indicated that the production of 1,2-epoxycyclohexane observed in the experiments can not be simulated based on the current understanding of low temperature chemistry. Possible 'alternative' H-atom isomerizations leading to different products from the parent O{sub 2}QOOH radical were included in the low temperature chemical kinetic mechanism and were found to play a significant role.

  17. A Computational Model of Cellular Response to Modulated Radiation Fields

    Energy Technology Data Exchange (ETDEWEB)

    McMahon, Stephen J., E-mail: stephen.mcmahon@qub.ac.uk [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast, Northern Ireland (United Kingdom); Butterworth, Karl T. [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast, Northern Ireland (United Kingdom); McGarry, Conor K. [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast, Northern Ireland (United Kingdom); Radiotherapy Physics, Northern Ireland Cancer Centre, Belfast Health and Social Care Trust, Northern Ireland (United Kingdom); Trainor, Colman [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast, Northern Ireland (United Kingdom); O' Sullivan, Joe M. [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast, Northern Ireland (United Kingdom); Clinical Oncology, Northern Ireland Cancer Centre, Belfast Health and Social Care Trust, Belfast, Northern Ireland (United Kingdom); Hounsell, Alan R. [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast, Northern Ireland (United Kingdom); Radiotherapy Physics, Northern Ireland Cancer Centre, Belfast Health and Social Care Trust, Northern Ireland (United Kingdom); Prise, Kevin M. [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast, Northern Ireland (United Kingdom)

    2012-09-01

    Purpose: To develop a model to describe the response of cell populations to spatially modulated radiation exposures of relevance to advanced radiotherapies. Materials and Methods: A Monte Carlo model of cellular radiation response was developed. This model incorporated damage from both direct radiation and intercellular communication including bystander signaling. The predictions of this model were compared to previously measured survival curves for a normal human fibroblast line (AGO1522) and prostate tumor cells (DU145) exposed to spatially modulated fields. Results: The model was found to be able to accurately reproduce cell survival both in populations which were directly exposed to radiation and those which were outside the primary treatment field. The model predicts that the bystander effect makes a significant contribution to cell killing even in uniformly irradiated cells. The bystander effect contribution varies strongly with dose, falling from a high of 80% at low doses to 25% and 50% at 4 Gy for AGO1522 and DU145 cells, respectively. This was verified using the inducible nitric oxide synthase inhibitor aminoguanidine to inhibit the bystander effect in cells exposed to different doses, which showed significantly larger reductions in cell killing at lower doses. Conclusions: The model presented in this work accurately reproduces cell survival following modulated radiation exposures, both in and out of the primary treatment field, by incorporating a bystander component. In addition, the model suggests that the bystander effect is responsible for a significant portion of cell killing in uniformly irradiated cells, 50% and 70% at doses of 2 Gy in AGO1522 and DU145 cells, respectively. This description is a significant departure from accepted radiobiological models and may have a significant impact on optimization of treatment planning approaches if proven to be applicable in vivo.

  18. Serotonergic transmission at Merkel discs: modulation by exogenously applied chemical messengers and involvement of Ih currents.

    Science.gov (United States)

    Chang, Weipang; Kanda, Hirosato; Ikeda, Ryo; Ling, Jennifer; Gu, Jianguo G

    2017-05-01

    The Merkel disc is a main type of tactile end organ consisting of Merkel cells and Aβ-afferent endings that responds to tactile stimulation with slowly adapting type 1 (SA1) afferent impulses. Our recent study has shown that Merkel discs in whisker hair follicles are serotonergic synapses using endogenous serotonin to transmit tactile signals from Merkel cells to Aβ-afferent endings. In this study, we hypothesize that tactile sensitivity of Merkel discs can be modulated by chemical messengers. We tested this hypothesis by determining whether and how SA1 responses of mouse whisker hair follicles may be affected by exogenously applied chemical messengers. We found that SA1 responses were potentiated by serotonin at low concentration (10 μM) but almost completely occluded by serotonin at high concentration (2 mM). In contrast, SA1 responses were not significantly affected by ATP and its metabolically stable analog α,β-methylene-ATP, glutamate, γ-aminobutyric acid (GABA), and histamine. SA1 responses were also not affected by antagonists for P2X receptors, ionotropic glutamate receptors, and ionotropic GABA and glycine receptors. Whole-cell patch-clamp recordings reconfirm the presence of both ionotropic and metabotropic 5-HT receptors on afferent neurons and their terminals innervating whisker hair follicles. All whisker afferent neurons expressed hyperpolarization-activated inward currents (Ih ), which are potentiated by serotonin through the activation of metabotropic 5-HT receptors. Taken together, the findings substantiate the serotonergic mechanism of tactile transmission at Merkel discs and identify the involvement of Ih currents in postsynaptic excitatory actions of serotonin. In addition, the findings do not favor any significant involvement of ATP, glutamate, histamine, GABA, or glycine in tactile transmission at the Merkel discs of whisker hair follicles. © 2017 International Society for Neurochemistry.

  19. Quantification of chemical mixture interactions modulating dermal absorption using a multiple membrane fiber array.

    Science.gov (United States)

    Baynes, Ronald E; Xia, Xin Rui; Imran, Mudassar; Riviere, Jim E

    2008-03-01

    Dermal exposures to chemical mixtures can potentially increase or decrease systemic bioavailability of toxicants in the mixture. Changes in dermal permeability can be attributed to changes in physicochemical interactions between the mixture, the skin, and the solute of interest. These physicochemical interactions can be described as changes in system coefficients associated with molecular descriptors described by Abraham's linear solvation energy relationship (LSER). This study evaluated the effects of chemical mixtures containing either a solvent (ethanol) or a surfactant (sodium lauryl sulfate, SLS) on solute permeability and partitioning by quantifying changes in system coefficients in skin and a three-membrane-coated fiber (MCF) system, respectively. Regression analysis demonstrated that changes in system coefficients in skin were strongly correlated ( R2 = 0.89-0.98) to changes in system coefficients in the three-membrane MCF array with mixtures containing either 1% SLS or 50% ethanol. The PDMS fiber appeared to play a significant role (R2 = 0.84-0.85) in the MCF array in predicting changes in solute permeability, while the WAX fiber appeared to contribute less (R2 = 0.59-0.77) to the array than the other two fibers. On the basis of changes in system coefficients that are part of a LSER, these experiments were able to link physicochemical interactions in the MCF with those interactions in skin when either system is exposed to 1% SLS or 50% ethanol. These experiments further demonstrated the utility of a MCF array to adequately predict changes in dermal permeability when skin is exposed to mixtures containing either a surfactant or a solvent and provide some insight into the nature of the physiochemical interactions that modulate dermal absorptions.

  20. Parameter Estimates in Differential Equation Models for Chemical Kinetics

    Science.gov (United States)

    Winkel, Brian

    2011-01-01

    We discuss the need for devoting time in differential equations courses to modelling and the completion of the modelling process with efforts to estimate the parameters in the models using data. We estimate the parameters present in several differential equation models of chemical reactions of order n, where n = 0, 1, 2, and apply more general…

  1. Icosahedral symmetry described by an incommensurately modulated crystal structure model

    DEFF Research Database (Denmark)

    Wolny, Janusz; Lebech, Bente

    1986-01-01

    A crystal structure model of an incommensurately modulated structure is presented. Although six different reciprocal vectors are used to describe the model, all calculations are done in three dimensions making calculation of the real-space structure trivial. Using this model, it is shown that both...... the positions of the bragg reflections and information about the relative intensities of these reflections are in full accordance with the diffraction patterns reported for microcrystals of the rapidly quenched Al86Mn14 alloy. It is also shown that at least the local structure possesses full icosahedral...

  2. New trajectory-driven aerosol and chemical process model Chemical and Aerosol Lagrangian Model (CALM

    Directory of Open Access Journals (Sweden)

    P. Tunved

    2010-11-01

    Full Text Available A new Chemical and Aerosol Lagrangian Model (CALM has been developed and tested. The model incorporates all central aerosol dynamical processes, from nucleation, condensation, coagulation and deposition to cloud formation and in-cloud processing. The model is tested and evaluated against observations performed at the SMEAR II station located at Hyytiälä (61° 51' N, 24° 17' E over a time period of two years, 2000–2001. The model shows good agreement with measurements throughout most of the year, but fails in reproducing the aerosol properties during the winter season, resulting in poor agreement between model and measurements especially during December–January. Nevertheless, through the rest of the year both trends and magnitude of modal concentrations show good agreement with observation, as do the monthly average size distribution properties. The model is also shown to capture individual nucleation events to a certain degree. This indicates that nucleation largely is controlled by the availability of nucleating material (as prescribed by the [H2SO4], availability of condensing material (in this model 15% of primary reactions of monoterpenes (MT are assumed to produce low volatile species and the properties of the size distribution (more specifically, the condensation sink. This is further demonstrated by the fact that the model captures the annual trend in nuclei mode concentration. The model is also used, alongside sensitivity tests, to examine which processes dominate the aerosol size distribution physical properties. It is shown, in agreement with previous studies, that nucleation governs the number concentration during transport from clean areas. It is also shown that primary number emissions almost exclusively govern the CN concentration when air from Central Europe is advected north over Scandinavia. We also show that biogenic emissions have a large influence on the amount of potential CCN observed

  3. Thermodynamic and themoeconomic optimization of isothermal endoreversible chemical engine models

    Science.gov (United States)

    Ocampo-García, A.; Barranco-Jiménez, M. A.; Angulo-Brown, F.

    2017-12-01

    A branch of finite-time thermodynamics (FTT) is the thermoeconomical analysis of simplified power plant models. The most studied models are those of the Curzon-Ahlborn (CA) and Novikov-Chambadal types. In the decade of 90's of the past century, the FTT analysis of thermal engines was extended to chemical engines. In the present paper we made a thermoeconomical analysis of heat engines and chemical engines of the CA and Novikov types. This study is carried out for isothermal endoreversible chemical engine models with a linear mass transfer law and under three different modes of thermodynamic performance (maximum power, maximum ecological function and maximum efficient power).

  4. Upper Secondary Teachers' Knowledge for Teaching Chemical Bonding Models

    Science.gov (United States)

    Bergqvist, Anna; Drechsler, Michal; Chang Rundgren, Shu-Nu

    2016-01-01

    Researchers have shown a growing interest in science teachers' professional knowledge in recent decades. The article focuses on how chemistry teachers impart chemical bonding, one of the most important topics covered in upper secondary school chemistry courses. Chemical bonding is primarily taught using models, which are key for understanding…

  5. A coupled model for intragranular deformation and chemical diffusion

    Science.gov (United States)

    Zhong, Xin; Vrijmoed, Johannes; Moulas, Evangelos; Tajčmanová, Lucie

    2017-09-01

    A coupled model for chemical diffusion and mechanical deformation is developed in analogy to the studies of poroelasticity and thermoelasticity. Nondimensionalization of the governing equations yields a controlling dimensionless parameter, the Deborah number, given by the ratio of the characteristic time for pressure relaxation and concentration homogenization. Using the Deborah number two types of plausible chemical zonation are distinguished, i.e. diffusion controlled, and mechanically controlled. The transition between these two types of chemical zonation is determined at the conditions where the Deborah number equals one. We apply our model to a chemically zoned plagioclase rim in a spherical coordinate frame assuming homogeneous initial pressure. Using thermodynamic data, an experimentally derived diffusion coefficient and a viscous flow law for plagioclase, our numerical simulations show that up to ∼0.6 GPa grain-scale pressure variation is generated during the diffusion-deformation process. Due to the mechanical-chemical coupling, the pressure variations maintain the chemical zonation longer than predicted by the classical diffusion model. The fully coupled mechanical-chemical model provides an alternative explanation for the preservation of chemically zoned minerals, and may contribute to a better understanding of metamorphic processes in the deep Earth interior.

  6. Modulation of cytokine expression in human macrophages by endocrine-disrupting chemical Bisphenol-A

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yanzhen; Mei, Chenfang [State Key Laboratory of Applied Microbiology Southern China, Guangzhou 510070 (China); Guangdong Provincial Key Laboratory of Microbial Culture Collection and Application, Guangdong Institute of Microbiology, Guangzhou 510070 (China); Liu, Hao [Affiliated Cancer Hospital and Cancer Research Institute, Guangzhou Medical University, Guangzhou 510095 (China); Wang, Hongsheng [Department of Microbial and Biochemical Pharmacy, School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006 (China); Zeng, Guoqu; Lin, Jianhui [State Key Laboratory of Applied Microbiology Southern China, Guangzhou 510070 (China); Guangdong Provincial Key Laboratory of Microbial Culture Collection and Application, Guangdong Institute of Microbiology, Guangzhou 510070 (China); Xu, Meiying, E-mail: xumy@gdim.cn [State Key Laboratory of Applied Microbiology Southern China, Guangzhou 510070 (China); Guangdong Provincial Key Laboratory of Microbial Culture Collection and Application, Guangdong Institute of Microbiology, Guangzhou 510070 (China)

    2014-09-05

    Highlights: • Effects of BPA on the cytokines expression of human macrophages were investigated. • BPA increased pro-inflammation cytokines TNF-α and IL-6 production. • BPA decreased anti-inflammation IL-10 and TGF-β production. • ERα/β/ERK/NF-κB signaling involved in BPA-mediated cytokines expression. - Abstract: Exposure to environmental endocrine-disrupting chemical Bisphenol-A (BPA) is often associated with dysregulated immune homeostasis, but the mechanisms remain unclear. In the present study, the effects of BPA on the cytokines responses of human macrophages were investigated. Treatment with BPA increased pro-inflammation cytokines tumor necrosis factor-α (TNF-α) and interleukin-6 (IL-6) production, but decreased anti-inflammation cytokines interleukin-10 (IL-10) and transforming growth factor-β (TGF-β) production in THP1 macrophages, as well as in primary human macrophages. BPA effected cytokines expression through estrogen receptor α/β (ERα/β)-dependent mechanism with the evidence of ERα/β antagonist reversed the expression of cytokines. We also identified that activation of extracellular regulated protein kinases (ERK)/nuclear factor κB (NF-κB) signal cascade marked the effects of BPA on cytokines expression. Our results indicated that BPA effected inflammatory responses of macrophages via modulating of cytokines expression, and provided a new insight into the link between exposure to BPA and human health.

  7. Gener: a minimal programming module for chemical controllers based on DNA strand displacement.

    Science.gov (United States)

    Kahramanoğulları, Ozan; Cardelli, Luca

    2015-09-01

    : Gener is a development module for programming chemical controllers based on DNA strand displacement. Gener is developed with the aim of providing a simple interface that minimizes the opportunities for programming errors: Gener allows the user to test the computations of the DNA programs based on a simple two-domain strand displacement algebra, the minimal available so far. The tool allows the user to perform stepwise computations with respect to the rules of the algebra as well as exhaustive search of the computation space with different options for exploration and visualization. Gener can be used in combination with existing tools, and in particular, its programs can be exported to Microsoft Research's DSD tool as well as to LaTeX. Gener is available for download at the Cosbi website at http://www.cosbi.eu/research/prototypes/gener as a windows executable that can be run on Mac OS X and Linux by using Mono. ozan@cosbi.eu. © The Author 2015. Published by Oxford University Press.

  8. A modeling framework for potential induced degradation in PV modules

    Science.gov (United States)

    Bermel, Peter; Asadpour, Reza; Zhou, Chao; Alam, Muhammad A.

    2015-09-01

    Major sources of performance degradation and failure in glass-encapsulated PV modules include moisture-induced gridline corrosion, potential-induced degradation (PID) of the cell, and stress-induced busbar delamination. Recent studies have shown that PV modules operating in damp heat at -600 V are vulnerable to large amounts of degradation, potentially up to 90% of the original power output within 200 hours. To improve module reliability and restore power production in the presence of PID and other failure mechanisms, a fundamental rethinking of accelerated testing is needed. This in turn will require an improved understanding of technology choices made early in development that impact failures later. In this work, we present an integrated approach of modeling, characterization, and validation to address these problems. A hierarchical modeling framework will allows us to clarify the mechanisms of corrosion, PID, and delamination. We will employ a physics-based compact model of the cell, topology of the electrode interconnection, geometry of the packaging stack, and environmental operating conditions to predict the current, voltage, temperature, and stress distributions in PV modules correlated with the acceleration of specific degradation modes. A self-consistent solution will capture the essential complexity of the technology-specific acceleration of PID and other degradation mechanisms as a function of illumination, ambient temperature, and relative humidity. Initial results from our model include specific lifetime predictions suitable for direct comparison with indoor and outdoor experiments, which are qualitatively validated by prior work. This approach could play a significant role in developing novel accelerated lifetime tests.

  9. NONLINEAR MODEL PREDICTIVE CONTROL OF CHEMICAL PROCESSES

    OpenAIRE

    Silva, R.G.; W. H. KWONG

    1999-01-01

    A new algorithm for model predictive control is presented. The algorithm utilizes a simultaneous solution and optimization strategy to solve the model's differential equations. The equations are discretized by equidistant collocation, and along with the algebraic model equations are included as constraints in a nonlinear programming (NLP) problem. This algorithm is compared with the algorithm that uses orthogonal collocation on finite elements. The equidistant collocation algorithm results in...

  10. Towards consensus in chemical characterization modeling for LCA:

    DEFF Research Database (Denmark)

    Rosenbaum, Ralf; Hauschild, Michael Zwicky; Bachmann, Till

    2006-01-01

    A comprehensive LCIA characterization model comparison is being undertaken in the UNEP/SETAC Life Cycle Initiative, focusing on toxicity impacts and directly involving the developers of all models included. The main objective is to identify where differences come from, what indispensable model...... representing a wide range of substance property combinations. All compared models showed correlation for human health endpoints for generic organics, with high variations on individual chemicals, typically with high Kow. For the other organics and inorganics, less agreement was observed. Influential processes...... components are and if there can be a consensus model built from them, leading towards recommended practice in chemical characterization for LCIA. The models were selected in an open process inviting all models identified to be capable of characterizing a chemical in terms of environmental fate, human...

  11. Importance of predictor variables for models of chemical function

    Data.gov (United States)

    U.S. Environmental Protection Agency — Importance of random forest predictors for all classification models of chemical function. This dataset is associated with the following publication: Isaacs , K., M....

  12. Gait modulation in C. elegans: An integrated neuromechanical model

    Directory of Open Access Journals (Sweden)

    Jordan Hylke Boyle

    2012-03-01

    Full Text Available Equipped with its 302-cell nervous system, the nematode Caenorhabditis elegans adapts its locomotion in different environments, exhibiting so-called swimming in liquids and crawling on dense gels. Recent experiments have demonstrated that the worm displays the full range of intermediate behaviors when placed in intermediate environments. The continuous nature of this transition strongly suggests that these behaviors all stem from modulation of a single underlying mechanism. Wepresent a model of C. elegans forward locomotion that includes a neuromuscular control system that relies on a sensory feedback mechanism to generate undulations and is integrated with a physical model of the body and environment. We find that the model reproduces the entire swim-crawl transition, as well as locomotion in complex and heterogeneous environments. This is achieved with no modulatory mechanism, except via the proprioceptive response to the physical environment. Manipulations of the model are used to dissect the proposed pattern generation mechanism and its modulation. The model suggests a possible role for GABAergic D-class neurons in forward locomotion and makes a number of experimentalpredictions, in particular with respect to nonlinearities in the model and to symmetry breaking between the neuromuscular systems on the ventral and dorsal sides of the body.

  13. AMDTreat 5.0+ with PHREEQC titration module to compute caustic chemical quantity, effluent quality, and sludge volume

    Science.gov (United States)

    Cravotta, Charles A.; Means, Brent P; Arthur, Willam; McKenzie, Robert M; Parkhurst, David L.

    2015-01-01

    Alkaline chemicals are commonly added to discharges from coal mines to increase pH and decrease concentrations of acidity and dissolved aluminum, iron, manganese, and associated metals. The annual cost of chemical treatment depends on the type and quantities of chemicals added and sludge produced. The AMDTreat computer program, initially developed in 2003, is widely used to compute such costs on the basis of the user-specified flow rate and water quality data for the untreated AMD. Although AMDTreat can use results of empirical titration of net-acidic or net-alkaline effluent with caustic chemicals to accurately estimate costs for treatment, such empirical data are rarely available. A titration simulation module using the geochemical program PHREEQC has been incorporated with AMDTreat 5.0+ to improve the capability of AMDTreat to estimate: (1) the quantity and cost of caustic chemicals to attain a target pH, (2) the chemical composition of the treated effluent, and (3) the volume of sludge produced by the treatment. The simulated titration results for selected caustic chemicals (NaOH, CaO, Ca(OH)2, Na2CO3, or NH3) without aeration or with pre-aeration can be compared with or used in place of empirical titration data to estimate chemical quantities, treated effluent composition, sludge volume (precipitated metals plus unreacted chemical), and associated treatment costs. This paper describes the development, evaluation, and potential utilization of the PHREEQC titration module with the new AMDTreat 5.0+ computer program available at http://www.amd.osmre.gov/.

  14. NONLINEAR MODEL PREDICTIVE CONTROL OF CHEMICAL PROCESSES

    Directory of Open Access Journals (Sweden)

    SILVA R. G.

    1999-01-01

    Full Text Available A new algorithm for model predictive control is presented. The algorithm utilizes a simultaneous solution and optimization strategy to solve the model's differential equations. The equations are discretized by equidistant collocation, and along with the algebraic model equations are included as constraints in a nonlinear programming (NLP problem. This algorithm is compared with the algorithm that uses orthogonal collocation on finite elements. The equidistant collocation algorithm results in simpler equations, providing a decrease in computation time for the control moves. Simulation results are presented and show a satisfactory performance of this algorithm.

  15. Center for Integrated Nanotechnologies (CINT) Chemical Release Modeling Evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Stirrup, Timothy Scott [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-12-20

    This evaluation documents the methodology and results of chemical release modeling for operations at Building 518, Center for Integrated Nanotechnologies (CINT) Core Facility. This evaluation is intended to supplement an update to the CINT [Standalone] Hazards Analysis (SHA). This evaluation also updates the original [Design] Hazards Analysis (DHA) completed in 2003 during the design and construction of the facility; since the original DHA, additional toxic materials have been evaluated and modeled to confirm the continued low hazard classification of the CINT facility and operations. This evaluation addresses the potential catastrophic release of the current inventory of toxic chemicals at Building 518 based on a standard query in the Chemical Information System (CIS).

  16. Chemical Kinetic Models for HCCI and Diesel Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K; Mehl, M; Sarathy, S M

    2010-11-15

    Predictive engine simulation models are needed to make rapid progress towards DOE's goals of increasing combustion engine efficiency and reducing pollutant emissions. These engine simulation models require chemical kinetic submodels to allow the prediction of the effect of fuel composition on engine performance and emissions. Chemical kinetic models for conventional and next-generation transportation fuels need to be developed so that engine simulation tools can predict fuel effects. The objectives are to: (1) Develop detailed chemical kinetic models for fuel components used in surrogate fuels for diesel and HCCI engines; (2) Develop surrogate fuel models to represent real fuels and model low temperature combustion strategies in HCCI and diesel engines that lead to low emissions and high efficiency; and (3) Characterize the role of fuel composition on low temperature combustion modes of advanced combustion engines.

  17. Thermodynamically consistent model calibration in chemical kinetics

    Directory of Open Access Journals (Sweden)

    Goutsias John

    2011-05-01

    Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new

  18. Chemical Composition and Labeling of Substances Marketed as Selective Androgen Receptor Modulators and Sold via the Internet.

    Science.gov (United States)

    Van Wagoner, Ryan M; Eichner, Amy; Bhasin, Shalender; Deuster, Patricia A; Eichner, Daniel

    2017-11-28

    Recent reports have described the increasing use of nonsteroidal selective androgen receptor modulators, which have not been approved by the US Food and Drug Administration (FDA), to enhance appearance and performance. The composition and purity of such products is not known. To determine the chemical identity and the amounts of ingredients in dietary supplements and products marketed and sold through the internet as selective androgen receptor modulators and compare the analyzed contents with product labels. Web-based searches were performed from February 18, 2016, to March 25, 2016, using the Google search engine on the Chrome and Internet Explorer web browsers to identify suppliers selling selective androgen receptor modulators. The products were purchased and the identities of the compounds and their amounts were determined from April to August 2016 using chain-of-custody and World Anti-Doping Association-approved analytical procedures. Analytical findings were compared against the label information. Products marketed and sold as selective androgen receptor modulators. Chemical identities and the amount of ingredients in each product marketed and sold as selective androgen receptor modulators. Among 44 products marketed and sold as selective androgen receptor modulators, only 23 (52%) contained 1 or more selective androgen receptor modulators (Ostarine, LGD-4033, or Andarine). An additional 17 products (39%) contained another unapproved drug, including the growth hormone secretagogue ibutamoren, the peroxisome proliferator-activated receptor-δ agonist GW501516, and the Rev-ErbA agonist SR9009. Of the 44 tested products, no active compound was detected in 4 (9%) and substances not listed on the label were contained in 11 (25%). In only 18 of the 44 products (41%), the amount of active compound in the product matched that listed on the label. The amount of the compounds listed on the label differed substantially from that found by analysis in 26 of 44 products

  19. A Detailed Chemical Kinetic Model for TNT

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K

    2005-01-13

    A detailed chemical kinetic mechanism for 2,4,6-tri-nitrotoluene (TNT) has been developed to explore problems of explosive performance and soot formation during the destruction of munitions. The TNT mechanism treats only gas-phase reactions. Reactions for the decomposition of TNT and for the consumption of intermediate products formed from TNT are assembled based on information from the literature and on current understanding of aromatic chemistry. Thermodynamic properties of intermediate and radical species are estimated by group additivity. Reaction paths are developed based on similar paths for aromatic hydrocarbons. Reaction-rate constant expressions are estimated from the literature and from analogous reactions where the rate constants are available. The detailed reaction mechanism for TNT is added to existing reaction mechanisms for RDX and for hydrocarbons. Computed results show the effect of oxygen concentration on the amount of soot precursors that are formed in the combustion of RDX and TNT mixtures in N{sub 2}/O{sub 2} mixtures.

  20. Screen for chemical modulators of autophagy reveals novel therapeutic inhibitors of mTORC1 signaling.

    Directory of Open Access Journals (Sweden)

    Aruna D Balgi

    Full Text Available BACKGROUND: Mammalian target of rapamycin complex 1 (mTORC1 is a protein kinase that relays nutrient availability signals to control numerous cellular functions including autophagy, a process of cellular self-eating activated by nutrient depletion. Addressing the therapeutic potential of modulating mTORC1 signaling and autophagy in human disease requires active chemicals with pharmacologically desirable properties. METHODOLOGY/PRINCIPAL FINDINGS: Using an automated cell-based assay, we screened a collection of >3,500 chemicals and identified three approved drugs (perhexiline, niclosamide, amiodarone and one pharmacological reagent (rottlerin capable of rapidly increasing autophagosome content. Biochemical assays showed that the four compounds stimulate autophagy and inhibit mTORC1 signaling in cells maintained in nutrient-rich conditions. The compounds did not inhibit mTORC2, which also contains mTOR as a catalytic subunit, suggesting that they do not inhibit mTOR catalytic activity but rather inhibit signaling to mTORC1. mTORC1 inhibition and autophagosome accumulation induced by perhexiline, niclosamide or rottlerin were rapidly reversed upon drug withdrawal whereas amiodarone inhibited mTORC1 essentially irreversibly. TSC2, a negative regulator of mTORC1, was required for inhibition of mTORC1 signaling by rottlerin but not for mTORC1 inhibition by perhexiline, niclosamide and amiodarone. Transient exposure of immortalized mouse embryo fibroblasts to these drugs was not toxic in nutrient-rich conditions but led to rapid cell death by apoptosis in starvation conditions, by a mechanism determined in large part by the tuberous sclerosis complex protein TSC2, an upstream regulator of mTORC1. By contrast, transient exposure to the mTORC1 inhibitor rapamycin caused essentially irreversible mTORC1 inhibition, sustained inhibition of cell growth and no selective cell killing in starvation. CONCLUSION/SIGNIFICANCE: The observation that drugs already

  1. Enhancement of the Logistics Battle Command Model: Architecture Upgrades and Attrition Module Development

    Science.gov (United States)

    2017-01-05

    Battle Command Model Architecture Upgrades and Attrition Module Development U.S. Army TRADOC Analysis Center-Monterey 700 Dyer...17-010 January 2017 Enhancement of the Logistics Battle Command Model Architecture Upgrades and Attrition Module Development Nathan Parker...Logistics Battle Command Model Architecture Upgrades and Attrition Module Development 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT

  2. Modeling food matrix effects on chemical reactivity: Challenges and perspectives.

    Science.gov (United States)

    Capuano, Edoardo; Oliviero, Teresa; van Boekel, Martinus A J S

    2017-06-29

    The same chemical reaction may be different in terms of its position of the equilibrium (i.e., thermodynamics) and its kinetics when studied in different foods. The diversity in the chemical composition of food and in its structural organization at macro-, meso-, and microscopic levels, that is, the food matrix, is responsible for this difference. In this viewpoint paper, the multiple, and interconnected ways the food matrix can affect chemical reactivity are summarized. Moreover, mechanistic and empirical approaches to explain and predict the effect of food matrix on chemical reactivity are described. Mechanistic models aim to quantify the effect of food matrix based on a detailed understanding of the chemical and physical phenomena occurring in food. Their applicability is limited at the moment to very simple food systems. Empirical modeling based on machine learning combined with data-mining techniques may represent an alternative, useful option to predict the effect of the food matrix on chemical reactivity and to identify chemical and physical properties to be further tested. In such a way the mechanistic understanding of the effect of the food matrix on chemical reactions can be improved.

  3. Multi-pathway exposure modelling of chemicals in cosmetics ...

    Science.gov (United States)

    We present a novel multi-pathway, mass balance based, fate and exposure model compatible with life cycle and high-throughput screening assessments of chemicals in cosmetic products. The exposures through product use as well as post-use emissions and environmental media were quantified based on the chemical mass originally applied via a product, multiplied by the product intake fractions (PiF, the fraction of a chemical in a product that is taken in by exposed persons) to yield intake rates. The average PiFs for the evaluated chemicals in shampoo ranged from 3 × 10− 4 up to 0.3 for rapidly absorbed ingredients. Average intake rates ranged between nano- and micrograms per kilogram bodyweight per day; the order of chemical prioritization was strongly affected by the ingredient concentration in shampoo. Dermal intake and inhalation (for 20% of the evaluated chemicals) during use dominated exposure, while the skin permeation coefficient dominated the estimated uncertainties. The fraction of chemical taken in by a shampoo user often exceeded, by orders of magnitude, the aggregated fraction taken in by the population through post-use environmental emissions. Chemicals with relatively high octanol-water partitioning and/or volatility, and low molecular weight tended to have higher use stage exposure. Chemicals with low intakes during use (< 1%) and subsequent high post-use emissions, however, may yield comparable intake for a member of the general population. The pre

  4. Selective and Efficient Elimination of Vibrio cholerae with a Chemical Modulator that Targets Glucose Metabolism

    Directory of Open Access Journals (Sweden)

    Young Taek Oh

    2016-11-01

    Full Text Available Vibrio cholerae, a Gram-negative bacterium, is the causative agent of pandemic cholera. Previous studies have shown that the survival of the seventh pandemic El Tor biotype V. cholerae strain N16961 requires production of acetoin in a glucose-rich environment. The production of acetoin, a neutral fermentation end-product, allows V. cholerae to metabolize glucose without a pH drop, which is mediated by the production of organic acid. This finding suggests that inhibition of acetoin fermentation can result in V. cholerae elimination by causing a pH imbalance under glucose-rich conditions. Here, we developed a simple high-throughput screening method and identified an inducer of medium acidification (iMAC. Of 8,364 compounds screened, we identified one chemical, 5-(4-chloro-2-nitrobenzoyl-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H-dione, that successfully killed glucose-metabolizing N16961 by inducing acidic stress. When N16961 was grown with abundant glucose in the presence of iMAC, acetoin production was completely suppressed and concomitant accumulation of lactate and acetate was observed. Using a beta-galactosidase activity assay with a single-copy palsD::lacZ reporter fusion, we show that that iMAC likely inhibits acetoin production at the transcriptional level. Thin-layer chromatography revealed that iMAC causes a significantly reduced accumulation of intracellular (pppGpp, a bacterial stringent response alarmone known to positively regulate acetoin production. In vivo bacterial colonization and fluid accumulation were also markedly decreased after iMAC treatment. Finally, we demonstrate iMAC-induced bacterial killing for 22 different V. cholerae strains belonging to diverse serotypes. Together, our results suggest that iMAC, acting as a metabolic modulator, has strong potential as a novel antibacterial agent for treatment against cholera.

  5. Engineered Barrier System: Physical and Chemical Environment Model

    Energy Technology Data Exchange (ETDEWEB)

    D. M. Jolley; R. Jarek; P. Mariner

    2004-02-09

    The conceptual and predictive models documented in this Engineered Barrier System: Physical and Chemical Environment Model report describe the evolution of the physical and chemical conditions within the waste emplacement drifts of the repository. The modeling approaches and model output data will be used in the total system performance assessment (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. These models evaluate the range of potential water compositions within the emplacement drifts, resulting from the interaction of introduced materials and minerals in dust with water seeping into the drifts and with aqueous solutions forming by deliquescence of dust (as influenced by atmospheric conditions), and from thermal-hydrological-chemical (THC) processes in the drift. These models also consider the uncertainty and variability in water chemistry inside the drift and the compositions of introduced materials within the drift. This report develops and documents a set of process- and abstraction-level models that constitute the engineered barrier system: physical and chemical environment model. Where possible, these models use information directly from other process model reports as input, which promotes integration among process models used for total system performance assessment. Specific tasks and activities of modeling the physical and chemical environment are included in the technical work plan ''Technical Work Plan for: In-Drift Geochemistry Modeling'' (BSC 2004 [DIRS 166519]). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system analysis model reports.

  6. Chempy: A flexible chemical evolution model for abundance fitting

    Science.gov (United States)

    Rybizki, J.; Just, A.; Rix, H.-W.; Fouesneau, M.

    2017-02-01

    Chempy models Galactic chemical evolution (GCE); it is a parametrized open one-zone model within a Bayesian framework. A Chempy model is specified by a set of 5-10 parameters that describe the effective galaxy evolution along with the stellar and star-formation physics: e.g. the star-formation history (SFH), the feedback efficiency, the stellar initial mass function (IMF) and the incidence of supernova of type Ia (SN Ia). Chempy can sample the posterior probability distribution in the full model parameter space and test data-model matches for different nucleosynthetic yield sets, performing essentially as a chemical evolution fitting tool. Chempy can be used to confront predictions from stellar nucleosynthesis with complex abundance data sets and to refine the physical processes governing the chemical evolution of stellar systems.

  7. Improved Coefficient Calculator for the California Energy Commission 6 Parameter Photovoltaic Module Model

    Energy Technology Data Exchange (ETDEWEB)

    Dobos, A. P.

    2012-05-01

    This paper describes an improved algorithm for calculating the six parameters required by the California Energy Commission (CEC) photovoltaic (PV) Calculator module model. Rebate applications in California require results from the CEC PV model, and thus depend on an up-to-date database of module characteristics. Currently, adding new modules to the database requires calculating operational coefficients using a general purpose equation solver - a cumbersome process for the 300+ modules added on average every month. The combination of empirical regressions and heuristic methods presented herein achieve automated convergence for 99.87% of the 5487 modules in the CEC database and greatly enhance the accuracy and efficiency by which new modules can be characterized and approved for use. The added robustness also permits general purpose use of the CEC/6 parameter module model by modelers and system analysts when standard module specifications are known, even if the module does not exist in a preprocessed database.

  8. Extension of association models to complex chemicals

    DEFF Research Database (Denmark)

    Avlund, Ane Søgaard

    Summary of “Extension of association models to complex chemicals”. Ph.D. thesis by Ane Søgaard Avlund The subject of this thesis is application of SAFT type equations of state (EoS). Accurate and predictive thermodynamic models are important in many industries including the petroleum industry....... The SAFT EoS was developed 20 years ago, and a large number of papers on the subject has been published since, but many issues still remain unsolved. These issues are both theoretical and practical. The SAFT theory does not account for intramolecular association, it can only treat flexible chains, and does...... functional groups. It is also tested whether increasing the number of sites for DEA (diethanolamine) improves the results. It can be shown from experimental data that intramolecular association is dominating compared to intermolecular association in certain systems, and that the intramolecular association...

  9. Models for dose assessments. Modules for various biosphere types

    Energy Technology Data Exchange (ETDEWEB)

    Bergstroem, U.; Nordlinder, S.; Aggeryd, I. [Studsvik Eco and Safety AB, Nykoeping (Sweden)

    1999-12-01

    The main objective of this study was to provide a basis for illustrations of yearly dose rates to the most exposed individual from hypothetical leakages of radionuclides from a deep bedrock repository for spent nuclear fuel and other radioactive waste. The results of this study will be used in the safety assessment SR 97 and in a study on the design and long-term safety for a repository planned to contain long-lived low and intermediate level waste. The repositories will be designed to isolate the radionuclides for several hundred thousands of years. In the SR 97 study, however, hypothetical scenarios for leakage are postulated. Radionuclides are hence assumed to be transported in the geosphere by groundwater, and probably discharge into the biosphere. This may occur in several types of ecosystems. A number of categories of such ecosystems were identified, and turnover of radionuclides was modelled separately for each ecosystem. Previous studies had focused on generic models for wells, lakes and coastal areas. These models were, in this study, developed further to use site-specific data. In addition, flows of groundwater, containing radionuclides, to agricultural land and peat bogs were considered. All these categories are referred to as modules in this report. The forest ecosystems were not included, due to a general lack of knowledge of biospheric processes in connection with discharge of groundwater in forested areas. Examples of each type of module were run with the assumption of a continuous annual release into the biosphere of 1 Bq for each radionuclide during 10 000 years. The results are presented as ecosystem specific dose conversion factors (EDFs) for each nuclide at the year 10 000, assuming stationary ecosystems and prevailing living conditions and habits. All calculations were performed with uncertainty analyses included. Simplifications and assumptions in the modelling of biospheric processes are discussed. The use of modules may be seen as a step

  10. Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology.

    Science.gov (United States)

    Sankar, Punnaivanam; Alain, Krief; Aghila, Gnanasekaran

    2010-05-24

    We have developed a model structure-editing tool, ChemEd, programmed in JAVA, which allows drawing chemical structures on a graphical user interface (GUI) by selecting appropriate structural fragments defined in a fragment library. The terms representing the structural fragments are organized in fragment ontology to provide a conceptual support. ChemEd describes the chemical structure in an XML document (ChemFul) with rich semantics explicitly encoding the details of the chemical bonding, the hybridization status, and the electron environment around each atom. The document can be further processed through suitable algorithms and with the support of external chemical ontologies to generate understandable reports about the functional groups present in the structure and their specific environment.

  11. Bayesian molecular design with a chemical language model

    Science.gov (United States)

    Ikebata, Hisaki; Hongo, Kenta; Isomura, Tetsu; Maezono, Ryo; Yoshida, Ryo

    2017-04-01

    The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of prediction; the forward and backward predictions. The objective of the forward prediction is to create a set of machine learning models on various properties of a given molecule. Inverting the trained forward models through Bayes' law, we derive a posterior distribution for the backward prediction, which is conditioned by a desired property requirement. Exploring high-probability regions of the posterior with a sequential Monte Carlo technique, molecules that exhibit the desired properties can computationally be created. One major difficulty in the computational creation of molecules is the exclusion of the occurrence of chemically unfavorable structures. To circumvent this issue, we derive a chemical language model that acquires commonly occurring patterns of chemical fragments through natural language processing of ASCII strings of existing compounds, which follow the SMILES chemical language notation. In the backward prediction, the trained language model is used to refine chemical strings such that the properties of the resulting structures fall within the desired property region while chemically unfavorable structures are successfully removed. The present method is demonstrated through the design of small organic molecules with the property requirements on HOMO-LUMO gap and internal energy. The R package iqspr is available at the CRAN repository.

  12. Model documentation Renewable Fuels Module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-01-01

    This report documents the objectives, analaytical approach and design of the National Energy Modeling System (NEMS) Renewable Fuels Module (RFM) as it relates to the production of the 1996 Annual Energy Outlook forecasts. The report catalogues and describes modeling assumptions, computational methodologies, data inputs, and parameter estimation techniques. A number of offline analyses used in lieu of RFM modeling components are also described.

  13. ZEBRAFISH AS AN IN VIVO MODEL FOR SUSTAINABLE CHEMICAL DESIGN.

    Science.gov (United States)

    Noyes, Pamela D; Garcia, Gloria R; Tanguay, Robert L

    2016-12-21

    Heightened public awareness about the many thousands of chemicals in use and present as persistent contaminants in the environment has increased the demand for safer chemicals and more rigorous toxicity testing. There is a growing recognition that the use of traditional test models and empirical approaches is impractical for screening for toxicity the many thousands of chemicals in the environment and the hundreds of new chemistries introduced each year. These realities coupled with the green chemistry movement have prompted efforts to implement more predictive-based approaches to evaluate chemical toxicity early in product development. While used for many years in environmental toxicology and biomedicine, zebrafish use has accelerated more recently in genetic toxicology, high throughput screening (HTS), and behavioral testing. This review describes major advances in these testing methods that have positioned the zebrafish as a highly applicable model in chemical safety evaluations and sustainable chemistry efforts. Many toxic responses have been shown to be shared among fish and mammals owing to their generally well-conserved development, cellular networks, and organ systems. These shared responses have been observed for chemicals that impair endocrine functioning, development, and reproduction, as well as those that elicit cardiotoxicity and carcinogenicity, among other diseases. HTS technologies with zebrafish enable screening large chemical libraries for bioactivity that provide opportunities for testing early in product development. A compelling attribute of the zebrafish centers on being able to characterize toxicity mechanisms across multiple levels of biological organization from the genome to receptor interactions and cellular processes leading to phenotypic changes such as developmental malformations. Finally, there is a growing recognition of the links between human and wildlife health and the need for approaches that allow for assessment of real world

  14. A Coupled Chemical and Mass Transport Model for Concrete Durability

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

    2012-01-01

    In this paper a general continuum theory is used to evaluate the service life of cement based materials, in terms of mass transport processes and chemical degradation of the solid matrix. The model established is a reactive mass transport model, based on an extended version of the Poisson...... their individual sorption hysteresis isotherm which is of great importance when describing non fully water saturated system e.g. caused by time depended boundary conditions. Chemical equilibrium is also established in each node of the discrete system, where the rate of chemical degradation is determined...... by the rate of mass transport only. A consequence of the source or sink term, is the assumption that equilibrium is reached instantaneously in each time step considered. Some numerical problems was found, where the residual requirements for the chemical equilibrium was not reached. Small imbalances, in e...

  15. A model for chemically-induced mechanical loading on MEMS

    DEFF Research Database (Denmark)

    Amiot, Fabien

    2007-01-01

    , and displacements). As these phenomena usually arise from species adsorption, adsorbate modification or surface reconstruction, they are surface-related by nature and thus require some dedicated mechanical modeling. The accompanying mechanical modeling proposed herein is intended to represent the chemical part......The development of full displacement field measurements as an alternative to the optical lever technique to measure the mechanical response for microelectro-mechanical systems components in their environment calls for a modeling of chemically-induced mechanical fields (stress, strain...

  16. Unicorns in the world of chemical bonding models.

    Science.gov (United States)

    Frenking, Gernot; Krapp, Andreas

    2007-01-15

    The appearance and the significance of heuristically developed bonding models are compared with the phenomenon of unicorns in mythical saga. It is argued that classical bonding models played an essential role for the development of the chemical science providing the language which is spoken in the territory of chemistry. The advent and the further development of quantum chemistry demands some restrictions and boundary conditions for classical chemical bonding models, which will continue to be integral parts of chemistry. Copyright (c) 2006 Wiley Periodicals, Inc.

  17. Multi-scale modeling for sustainable chemical production

    DEFF Research Database (Denmark)

    Zhuang, Kai; Bakshi, Bhavik R.; Herrgard, Markus

    2013-01-01

    associated with the development and implementation of a su stainable biochemical industry. The temporal and spatial scales of modeling approaches for sustainable chemical production vary greatly, ranging from metabolic models that aid the design of fermentative microbial strains to material and monetary flow......, chemical industry, economy, and ecosystem. In addition, we propose a multi-scale approach for integrating the existing models into a cohesive framework. The major benefit of this proposed framework is that the design and decision-making at each scale can be informed, guided, and constrained by simulations...... and predictions at every other scale. In addition, the development of this multi-scale framework would promote cohesive collaborations across multiple traditionally disconnected modeling disciplines to achieve sustainable chemical production....

  18. In vitro Cell Culture Model for Toxic Inhaled Chemical Testing

    Science.gov (United States)

    Ahmad, Shama; Ahmad, Aftab; Neeves, Keith B.; Hendry-Hofer, Tara; Loader, Joan E.; White, Carl W.; Veress, Livia

    2014-01-01

    Cell cultures are indispensable to develop and study efficacy of therapeutic agents, prior to their use in animal models. We have the unique ability to model well differentiated human airway epithelium and heart muscle cells. This could be an invaluable tool to study the deleterious effects of toxic inhaled chemicals, such as chlorine, that can normally interact with the cell surfaces, and form various byproducts upon reacting with water, and limiting their effects in submerged cultures. Our model using well differentiated human airway epithelial cell cultures at air-liqiuid interface circumvents this limitation as well as provides an opportunity to evaluate critical mechanisms of toxicity of potential poisonous inhaled chemicals. We describe enhanced loss of membrane integrity, caspase release and death upon toxic inhaled chemical such as chlorine exposure. In this article, we propose methods to model chlorine exposure in mammalian heart and airway epithelial cells in culture and simple tests to evaluate its effect on these cell types. PMID:24837339

  19. Modelling of the modulation properties of arsenide and nitride VCSELs

    Science.gov (United States)

    Wasiak, Michał; Śpiewak, Patrycja; Moser, Philip; Gebski, Marcin; Schmeckebier, Holger; Sarzała, Robert P.; Lott, James A.

    2017-02-01

    In this paper, using our model of capacitance in vertical-cavity surface-emitting lasers (VCSELs), we analyze certain differences between an oxide-confined arsenide VCSEL emitting in the NIR region, and a nitride VCSEL emitting violet radiation. In the nitride laser its high differential resistance, caused partially by the low conductivity of p-type GaN material and the bottom contact configuration, is one of the main reasons why the nitride VCSEL has much worse modulation properties than the arsenide VCSEL. Using the complicated arsenide structure, we also analyze different possible ways of constructing the laser's equivalent circuit.

  20. Testing and Modeling of the Mars Atmospheric Processing Module

    Science.gov (United States)

    Muscatello, Anthony; Hintze, Paul; Meier, Anne; Petersen, Elspeth M.; Bayliss, Jon; Gomez Cano, Ricardo; Formoso, Rene; Shah, Malay; Berg, Jared; Vu, Bruce; hide

    2017-01-01

    Here we report further progress in the development of the MARCO POLO-Mars Pathfinder Atmospheric Processing Module (APM). The APM is designed to demonstrate in situ resource utilization (ISRU) of the Martian atmosphere, which primarily consists of carbon dioxide (CO2). The APM is part of a larger project with the overall goal of collecting and utilizing CO2 found in the atmosphere and water in the regolith of Mars to produce methane and oxygen to be used as rocket propellant, eliminating the need to import those to Mars for human missions, thus significantly reducing costs. The initial focus of NASA's new ISRU Project is modeling of key ISRU components, such as the CO2 Freezers and the Sabatier reactor of the APM. We have designed models of those components and verified the models with the APM by gathering additional data for the Sabatier reactor. Future efforts will be focused on simultaneous operations of the APM and other MARCO POLO-Mars Pathfinder modules.

  1. Inferring modulators of genetic interactions with epistatic nested effects models

    Science.gov (United States)

    Fröhlich, Holger; Markowetz, Florian

    2017-01-01

    Maps of genetic interactions can dissect functional redundancies in cellular networks. Gene expression profiles as high-dimensional molecular readouts of combinatorial perturbations provide a detailed view of genetic interactions, but can be hard to interpret if different gene sets respond in different ways (called mixed epistasis). Here we test the hypothesis that mixed epistasis between a gene pair can be explained by the action of a third gene that modulates the interaction. We have extended the framework of Nested Effects Models (NEMs), a type of graphical model specifically tailored to analyze high-dimensional gene perturbation data, to incorporate logical functions that describe interactions between regulators on downstream genes and proteins. We benchmark our approach in the controlled setting of a simulation study and show high accuracy in inferring the correct model. In an application to data from deletion mutants of kinases and phosphatases in S. cerevisiae we show that epistatic NEMs can point to modulators of genetic interactions. Our approach is implemented in the R-package ‘epiNEM’ available from https://github.com/cbg-ethz/epiNEM and https://bioconductor.org/packages/epiNEM/. PMID:28406896

  2. Inferring modulators of genetic interactions with epistatic nested effects models.

    Directory of Open Access Journals (Sweden)

    Martin Pirkl

    2017-04-01

    Full Text Available Maps of genetic interactions can dissect functional redundancies in cellular networks. Gene expression profiles as high-dimensional molecular readouts of combinatorial perturbations provide a detailed view of genetic interactions, but can be hard to interpret if different gene sets respond in different ways (called mixed epistasis. Here we test the hypothesis that mixed epistasis between a gene pair can be explained by the action of a third gene that modulates the interaction. We have extended the framework of Nested Effects Models (NEMs, a type of graphical model specifically tailored to analyze high-dimensional gene perturbation data, to incorporate logical functions that describe interactions between regulators on downstream genes and proteins. We benchmark our approach in the controlled setting of a simulation study and show high accuracy in inferring the correct model. In an application to data from deletion mutants of kinases and phosphatases in S. cerevisiae we show that epistatic NEMs can point to modulators of genetic interactions. Our approach is implemented in the R-package 'epiNEM' available from https://github.com/cbg-ethz/epiNEM and https://bioconductor.org/packages/epiNEM/.

  3. Consequence and Resilience Modeling for Chemical Supply Chains

    Science.gov (United States)

    Stamber, Kevin L.; Vugrin, Eric D.; Ehlen, Mark A.; Sun, Amy C.; Warren, Drake E.; Welk, Margaret E.

    2011-01-01

    The U.S. chemical sector produces more than 70,000 chemicals that are essential material inputs to critical infrastructure systems, such as the energy, public health, and food and agriculture sectors. Disruptions to the chemical sector can potentially cascade to other dependent sectors, resulting in serious national consequences. To address this concern, the U.S. Department of Homeland Security (DHS) tasked Sandia National Laboratories to develop a predictive consequence modeling and simulation capability for global chemical supply chains. This paper describes that capability , which includes a dynamic supply chain simulation platform called N_ABLE(tm). The paper also presents results from a case study that simulates the consequences of a Gulf Coast hurricane on selected segments of the U.S. chemical sector. The case study identified consequences that include impacted chemical facilities, cascading impacts to other parts of the chemical sector. and estimates of the lengths of chemical shortages and recovery . Overall. these simulation results can DHS prepare for and respond to actual disruptions.

  4. Computer-Aided Multiscale Modelling for Chemical Process Engineering

    DEFF Research Database (Denmark)

    Morales Rodriguez, Ricardo; Gani, Rafiqul

    2007-01-01

    Chemical processes are generally modeled through monoscale approaches, which, while not adequate, satisfy a useful role in product-process design. In this case, use of a multi-dimensional and multi-scale model-based approach has importance in product-process development. A computer-aided framework...

  5. Frequency modulated continuous wave lidar performance model for target detection

    Science.gov (United States)

    Du Bosq, Todd W.; Preece, Bradley L.

    2017-05-01

    The desire to provide the warfighter both ranging and reflected intensity information is increasing to meet expanding operational needs. LIDAR imaging systems can provide the user with intensity, range, and even velocity information of a scene. The ability to predict the performance of LIDAR systems is critical for the development of future designs without the need to conduct time consuming and costly field studies. Performance modeling of a frequency modulated continuous wave (FMCW) LIDAR system is challenging due to the addition of the chirped laser source and waveform mixing. The FMCW LIDAR model is implemented in the NV-IPM framework using the custom component generation tool. This paper presents an overview of the FMCW Lidar, the customized LIDAR components, and a series of trade studies using the LIDAR model.

  6. A semiparametric additive rate model for a modulated renewal process.

    Science.gov (United States)

    Chen, Xin; Ding, Jieli; Sun, Liuquan

    2017-11-28

    Recurrent event data from a long single realization are widely encountered in point process applications. Modeling and analyzing such data are different from those for independent and identical short sequences, and the development of statistical methods requires careful consideration of the underlying dependence structure of the long single sequence. In this paper, we propose a semiparametric additive rate model for a modulated renewal process, and develop an estimating equation approach for the model parameters. The asymptotic properties of the resulting estimators are established by applying the limit theory for stationary mixing sequences. A block-based bootstrap procedure is presented for the variance estimation. Simulation studies are conducted to assess the finite-sample performance of the proposed estimators. An application to a data set from a cardiovascular mortality study is provided.

  7. Identification of Chemical Reactor Plant’s Mathematical Model

    Directory of Open Access Journals (Sweden)

    Pyakillya Boris

    2015-01-01

    Full Text Available This work presents a solution of the identification problem of chemical reactor plant’s mathematical model. The main goal is to obtain a mathematical description of a chemical reactor plant from experimental data, which based on plant’s time response measurements. This data consists sequence of measurements for water jacket temperature and information about control input signal, which is used to govern plant’s behavior.

  8. Model documentation report: Commercial Sector Demand Module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-01-01

    This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Commercial Sector Demand Module. The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated through the synthesis and scenario development based on these components. The NEMS Commercial Sector Demand Module is a simulation tool based upon economic and engineering relationships that models commercial sector energy demands at the nine Census Division level of detail for eleven distinct categories of commercial buildings. Commercial equipment selections are performed for the major fuels of electricity, natural gas, and distillate fuel, for the major services of space heating, space cooling, water heating, ventilation, cooking, refrigeration, and lighting. The algorithm also models demand for the minor fuels of residual oil, liquefied petroleum gas, steam coal, motor gasoline, and kerosene, the renewable fuel sources of wood and municipal solid waste, and the minor services of office equipment. Section 2 of this report discusses the purpose of the model, detailing its objectives, primary input and output quantities, and the relationship of the Commercial Module to the other modules of the NEMS system. Section 3 of the report describes the rationale behind the model design, providing insights into further assumptions utilized in the model development process to this point. Section 3 also reviews alternative commercial sector modeling methodologies drawn from existing literature, providing a comparison to the chosen approach. Section 4 details the model structure, using graphics and text to illustrate model flows and key computations.

  9. Activation of the operational ecohydrodynamic model (3D CEMBS - the ecosystem module

    Directory of Open Access Journals (Sweden)

    Jaromir Jakacki

    2013-08-01

    Full Text Available The paper describes the ecohydrodynamic predictive model - the ecosystem module - for assessing the state of the Baltic marine environment and the Baltic ecosystem. The Baltic Sea model 3D CEMBS (the Coupled Ecosystem Model of the Baltic Sea is based on the Community Earth System Model, which was adopted for the Baltic Sea as a coupled sea-ice-ecosystem model. The 3D CEMBS model uses: (i hydrodynamic equations describing water movement, (ii thermodynamic equations, (iii equations describing the concentration distribution of chemical variables in the sea, and (iv equations describing the exchange of matter between individual groups of organisms and their environment that make allowance for the kinetics of biochemical processes. The ecosystem model consists of 11 main components: three classes of phytoplankton (small phytoplankton, large phytoplankton represented mainly by diatoms and summer species, mostly cyanobacteria expressed in units of carbon and chlorophyll a as separate variables, zooplankton, pelagic detritus, dissolved oxygen and nutrients (nitrate, ammonium, phosphate and silicate. In operational mode, 48-hour atmospheric forecasts provided by the UM model from the Interdisciplinary Centre for Mathematical and Computational Modelling of Warsaw University (ICM are used. All model forecasts are available on the website http://deep.iopan.gda.pl/CEMBaltic/new_lay/index.php. The results presented in this paper show that the 3D CEMBS model is operating correctly.

  10. Quantum-chemical modeling of smectite clays

    Science.gov (United States)

    Aronowitz, S.; Coyne, L.; Lawless, J.; Rishpon, J.

    1982-01-01

    A self-consistent charge extended Hueckel program is used in modeling isomorphic substitution of Al(3+) by Na(+), K(+), Mg(2+), Fe(2+), and Fe(3+) in the octahedral layer of a dioctahedral smectite clay, such as montmorillonite. Upon comparison of the energies involved in the isomorphic substitution, it is found that the order for successful substitution is as follows: Al(3+), Fe(3+), Mg(2+), Fe(2+), Na(+), which is equivalent to Ca(2+), and then K(+). This ordering is found to be consistent with experimental observation. The calculations also make it possible to determine the possible penetration of metal ions into the clay's 2:1 crystalline layer. For the cases studied, this type of penetration can occur at elevated temperatures into regions where isomorphic substitution has occurred with metal ions that bear a formal charge of less than 3+. The computed behavior of the electronic structure in the presence of isomorphic substitution is found to be similar to behavior associated with semiconductors.

  11. A refined QSAR model for prediction of chemical asthma hazard.

    Science.gov (United States)

    Jarvis, J; Seed, M J; Stocks, S J; Agius, R M

    2015-11-01

    A previously developed quantitative structure-activity relationship (QSAR) model has been extern ally validated as a good predictor of chemical asthma hazard (sensitivity: 79-86%, specificity: 93-99%). To develop and validate a second version of this model. Learning dataset asthmagenic chemicals with molecular weight (MW) chemicals for which no reported case(s) of occupational asthma had been identified were selected at random from UK and US occupational exposure limit tables. MW banding was used in an attempt to categorically match the control group for MW distribution of the asthmagens. About 10% of chemicals in each MW category were excluded for use as an external validation set. An independent researcher utilized a logistic regression approach to compare the molecular descriptors present in asthmagens and controls. The resulting equation generated a hazard index (HI), with a value between zero and one, as an estimate of the probability that the chemical had asthmagenic potential. The HI was determined for each compound in the external validation set. The model development sets comprised 99 chemical asthmagens and 204 controls. The external validation showed that using a cut-point HI of 0.39, 9/10 asthmagenic (sensitivity: 90%) and 23/24 non-asthmagenic (specificity: 96%) compounds were correctly predicted. The new QSAR model showed a better receiver operating characteristic plot than the original. QSAR refinement by iteration has resulted in an improved model for the prediction of chemical asthma hazard. © The Author 2015. Published by Oxford University Press on behalf of the Society of Occupational Medicine. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  12. Sensitivity of chemical tracers to meteorological parameters in the MOZART-3 chemical transport model

    Science.gov (United States)

    Kinnison, D. E.; Brasseur, G. P.; Walters, S.; Garcia, R. R.; Marsh, D. R.; Sassi, F.; Harvey, V. L.; Randall, C. E.; Emmons, L.; Lamarque, J. F.; Hess, P.; Orlando, J. J.; Tie, X. X.; Randel, W.; Pan, L. L.; Gettelman, A.; Granier, C.; Diehl, T.; Niemeier, U.; Simmons, A. J.

    2007-10-01

    The Model for Ozone and Related Chemical Tracers, version 3 (MOZART-3), which represents the chemical and physical processes from the troposphere through the lower mesosphere, was used to evaluate the representation of long-lived tracers and ozone using three different meteorological fields. The meteorological fields are based on (1) the Whole Atmosphere Community Climate Model, version 1b (WACCM1b), (2) the European Centre for Medium-Range Weather Forecasts (ECMWF) operational analysis, and (3) a new reanalysis for year 2000 from ECMWF called EXP471. Model-derived tracers (methane, water vapor, and total inorganic nitrogen) and ozone are compared to data climatologies from satellites. Model mean age of air was also derived and compared to in situ CO2 and SF6 data. A detailed analysis of the chemical fields simulated by MOZART-3 shows that even though the general features characterizing the three dynamical sets are rather similar, slight differences in winds and temperature can produce substantial differences in the calculated distributions of chemical tracers. The MOZART-3 simulations that use meteorological fields from WACCM1b and ECMWF EXP471 represented best the distribution of long-lived tracers and mean age of air in the stratosphere. There was a significant improvement using the ECMWF EXP471 reanalysis data product over the ECMWF operational data product. The effect of the quasi-biennial oscillation circulation on long-lived tracers and ozone is examined.

  13. Experience modulates vicarious freezing in rats: a model for empathy.

    Directory of Open Access Journals (Sweden)

    Piray Atsak

    Full Text Available The study of the neural basis of emotional empathy has received a surge of interest in recent years but mostly employing human neuroimaging. A simpler animal model would pave the way for systematic single cell recordings and invasive manipulations of the brain regions implicated in empathy. Recent evidence has been put forward for the existence of empathy in rodents. In this study, we describe a potential model of empathy in female rats, in which we studied interactions between two rats: a witness observes a demonstrator experiencing a series of footshocks. By comparing the reaction of witnesses with or without previous footshock experience, we examine the role of prior experience as a modulator of empathy. We show that witnesses having previously experienced footshocks, but not naïve ones, display vicarious freezing behavior upon witnessing a cage-mate experiencing footshocks. Strikingly, the demonstrator's behavior was in turn modulated by the behavior of the witness: demonstrators froze more following footshocks if their witness froze more. Previous experiments have shown that rats emit ultrasonic vocalizations (USVs when receiving footshocks. Thus, the role of USV in triggering vicarious freezing in our paradigm is examined. We found that experienced witness-demonstrator pairs emitted more USVs than naïve witness-demonstrator pairs, but the number of USVs was correlated with freezing in demonstrators, not in witnesses. Furthermore, playing back the USVs, recorded from witness-demonstrator pairs during the empathy test, did not induce vicarious freezing behavior in experienced witnesses. Thus, our findings confirm that vicarious freezing can be triggered in rats, and moreover it can be modulated by prior experience. Additionally, our result suggests that vicarious freezing is not triggered by USVs per se and it influences back onto the behavior of the demonstrator that had elicited the vicarious freezing in witnesses, introducing a paradigm

  14. Experience Modulates Vicarious Freezing in Rats: A Model for Empathy

    Science.gov (United States)

    Atsak, Piray; Orre, Marie; Bakker, Petra; Cerliani, Leonardo; Roozendaal, Benno

    2011-01-01

    The study of the neural basis of emotional empathy has received a surge of interest in recent years but mostly employing human neuroimaging. A simpler animal model would pave the way for systematic single cell recordings and invasive manipulations of the brain regions implicated in empathy. Recent evidence has been put forward for the existence of empathy in rodents. In this study, we describe a potential model of empathy in female rats, in which we studied interactions between two rats: a witness observes a demonstrator experiencing a series of footshocks. By comparing the reaction of witnesses with or without previous footshock experience, we examine the role of prior experience as a modulator of empathy. We show that witnesses having previously experienced footshocks, but not naïve ones, display vicarious freezing behavior upon witnessing a cage-mate experiencing footshocks. Strikingly, the demonstrator's behavior was in turn modulated by the behavior of the witness: demonstrators froze more following footshocks if their witness froze more. Previous experiments have shown that rats emit ultrasonic vocalizations (USVs) when receiving footshocks. Thus, the role of USV in triggering vicarious freezing in our paradigm is examined. We found that experienced witness-demonstrator pairs emitted more USVs than naïve witness-demonstrator pairs, but the number of USVs was correlated with freezing in demonstrators, not in witnesses. Furthermore, playing back the USVs, recorded from witness-demonstrator pairs during the empathy test, did not induce vicarious freezing behavior in experienced witnesses. Thus, our findings confirm that vicarious freezing can be triggered in rats, and moreover it can be modulated by prior experience. Additionally, our result suggests that vicarious freezing is not triggered by USVs per se and it influences back onto the behavior of the demonstrator that had elicited the vicarious freezing in witnesses, introducing a paradigm to study empathy

  15. Chemically reacting supersonic flow calculation using an assumed PDF model

    Science.gov (United States)

    Farshchi, M.

    1990-01-01

    This work is motivated by the need to develop accurate models for chemically reacting compressible turbulent flow fields that are present in a typical supersonic combustion ramjet (SCRAMJET) engine. In this paper the development of a new assumed probability density function (PDF) reaction model for supersonic turbulent diffusion flames and its implementation into an efficient Navier-Stokes solver are discussed. The application of this model to a supersonic hydrogen-air flame will be considered.

  16. Modeling of carrier dynamics in quantum-well electroabsorption modulators

    DEFF Research Database (Denmark)

    Højfeldt, Sune; Mørk, Jesper

    2002-01-01

    We present a comprehensive drift-diffusion-type electroabsorption modulator (EAM) model. The model allows us to investigate both steady-state properties and to follow the sweep-out of carriers after pulsed optical excitation. Furthermore, it allows for the investigation of the influence...... that various design parameters have on the device properties, in particular how they affect the carrier dynamics and the corresponding field dynamics. A number of different types of results are presented. We calculate absorption spectra and steady-state field screening due to carrier pile-up at the separate......-confinement heterobarriers. We then move on to look at carrier sweep-out upon short-pulse optical excitation. For a structure with one well, we analyze how the well position affects the carrier sweep-out and the absorption recovery. We calculate the field dynamics in a multiquantum-well structure and discuss how the changes...

  17. Modulation of Synaptic Plasticity by Glutamatergic Gliotransmission: A Modeling Study

    Directory of Open Access Journals (Sweden)

    Maurizio De Pittà

    2016-01-01

    Full Text Available Glutamatergic gliotransmission, that is, the release of glutamate from perisynaptic astrocyte processes in an activity-dependent manner, has emerged as a potentially crucial signaling pathway for regulation of synaptic plasticity, yet its modes of expression and function in vivo remain unclear. Here, we focus on two experimentally well-identified gliotransmitter pathways, (i modulations of synaptic release and (ii postsynaptic slow inward currents mediated by glutamate released from astrocytes, and investigate their possible functional relevance on synaptic plasticity in a biophysical model of an astrocyte-regulated synapse. Our model predicts that both pathways could profoundly affect both short- and long-term plasticity. In particular, activity-dependent glutamate release from astrocytes could dramatically change spike-timing-dependent plasticity, turning potentiation into depression (and vice versa for the same induction protocol.

  18. Modulation of Synaptic Plasticity by Glutamatergic Gliotransmission: A Modeling Study

    Science.gov (United States)

    De Pittà, Maurizio; Brunel, Nicolas

    2016-01-01

    Glutamatergic gliotransmission, that is, the release of glutamate from perisynaptic astrocyte processes in an activity-dependent manner, has emerged as a potentially crucial signaling pathway for regulation of synaptic plasticity, yet its modes of expression and function in vivo remain unclear. Here, we focus on two experimentally well-identified gliotransmitter pathways, (i) modulations of synaptic release and (ii) postsynaptic slow inward currents mediated by glutamate released from astrocytes, and investigate their possible functional relevance on synaptic plasticity in a biophysical model of an astrocyte-regulated synapse. Our model predicts that both pathways could profoundly affect both short- and long-term plasticity. In particular, activity-dependent glutamate release from astrocytes could dramatically change spike-timing-dependent plasticity, turning potentiation into depression (and vice versa) for the same induction protocol. PMID:27195153

  19. EIA model documentation: Electricity market module - electricity fuel dispatch

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-01-01

    This report documents the National Energy Modeling System Electricity Fuel Dispatch Submodule (EFD), a submodule of the Electricity Market Module (EMM) as it was used for EIA`s Annual Energy Outlook 1997. It replaces previous documentation dated March 1994 and subsequent yearly update revisions. The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated through the synthesis and scenario development based on these components. This document serves four purposes. First, it is a reference document providing a detailed description of the model for reviewers and potential users of the EFD including energy experts at the Energy Information Administration (EIA), other Federal agencies, state energy agencies, private firms such as utilities and consulting firms, and non-profit groups such as consumer and environmental groups. Second, this report meets the legal requirement of the Energy Information Administration (EIA) to provide adequate documentation in support of its statistical and forecast reports. Third, it facilitates continuity in model development by providing documentation which details model enhancements that were undertaken for AE097 and since the previous documentation. Last, because the major use of the EFD is to develop forecasts, this documentation explains the calculations, major inputs and assumptions which were used to generate the AE097.

  20. Model National Implementing Legislation for the Chemical Weapons Convention

    Energy Technology Data Exchange (ETDEWEB)

    Tanzman, E.A. [Argonne National Lab., IL (United States); Kellman, B. [DePaul University, Chicago, IL (United States)

    1997-12-31

    It is an honor to address this distinguished audience. We are grateful to the Republique Gabonaise for hosting this important gathering and to the staff of the Organization for the Prohibition of Chemical Weapons (OPCW) for supporting it. This seminar is another excellent opportunity for all of us to learn from each other about how the Chemical Weapons Convention (CWC) can become a foundation of arms control in Africa and around the world. At this meeting we speak only for ourselves, neither for the government of the United States of America nor for any other institution. This paper discusses model national implementing legislation under the CWC. Every State Party likely must enact implementing legislation - not only the few States Parties that will declare and destroy chemical weapons, but also the many States Parties that have never had a chemical weapons programme.

  1. Upper Secondary Teachers' Knowledge for Teaching Chemical Bonding Models

    Science.gov (United States)

    Bergqvist, Anna; Drechsler, Michal; Rundgren, Shu-Nu Chang

    2016-01-01

    Researchers have shown a growing interest in science teachers' professional knowledge in recent decades. The article focuses on how chemistry teachers impart chemical bonding, one of the most important topics covered in upper secondary school chemistry courses. Chemical bonding is primarily taught using models, which are key for understanding science. However, many studies have determined that the use of models in science education can contribute to students' difficulties understanding the topic, and that students generally find chemical bonding a challenging topic. The aim of this study is to investigate teachers' knowledge of teaching chemical bonding. The study focuses on three essential components of pedagogical content knowledge (PCK): (1) the students' understanding, (2) representations, and (3) instructional strategies. We analyzed lesson plans about chemical bonding generated by 10 chemistry teachers with whom we also conducted semi-structured interviews about their teaching. Our results revealed that the teachers were generally unaware of how the representations of models they used affected student comprehension. The teachers had trouble specifying students' difficulties in understanding. Moreover, most of the instructional strategies described were generic and insufficient for promoting student understanding. Additionally, the teachers' rationale for choosing a specific representation or activity was seldom directed at addressing students' understanding. Our results indicate that both PCK components require improvement, and suggest that the two components should be connected. Implications for the professional development of pre-service and in-service teachers are discussed.

  2. Model of wet chemical etching of swift heavy ions tracks

    Science.gov (United States)

    Gorbunov, S. A.; Malakhov, A. I.; Rymzhanov, R. A.; Volkov, A. E.

    2017-10-01

    A model of wet chemical etching of tracks of swift heavy ions (SHI) decelerated in solids in the electronic stopping regime is presented. This model takes into account both possible etching modes: etching controlled by diffusion of etchant molecules to the etching front, and etching controlled by the rate of a reaction of an etchant with a material. Olivine ((Mg0.88Fe0.12)2SiO4) crystals were chosen as a system for modeling. Two mechanisms of chemical activation of olivine around the SHI trajectory are considered. The first mechanism is activation stimulated by structural transformations in a nanometric track core, while the second one results from neutralization of metallic atoms by generated electrons spreading over micrometric distances. Monte-Carlo simulations (TREKIS code) form the basis for the description of excitations of the electronic subsystem and the lattice of olivine in an SHI track at times up to 100 fs after the projectile passage. Molecular dynamics supplies the initial conditions for modeling of lattice relaxation for longer times. These simulations enable us to estimate the effects of the chemical activation of olivine governed by both mechanisms. The developed model was applied to describe chemical activation and the etching kinetics of tracks of Au 2.1 GeV ions in olivine. The estimated lengthwise etching rate (38 µm · h-1) is in reasonable agreement with that detected in the experiments (24 µm · h-1).

  3. Multi-scale modeling for sustainable chemical production.

    Science.gov (United States)

    Zhuang, Kai; Bakshi, Bhavik R; Herrgård, Markus J

    2013-09-01

    With recent advances in metabolic engineering, it is now technically possible to produce a wide portfolio of existing petrochemical products from biomass feedstock. In recent years, a number of modeling approaches have been developed to support the engineering and decision-making processes associated with the development and implementation of a sustainable biochemical industry. The temporal and spatial scales of modeling approaches for sustainable chemical production vary greatly, ranging from metabolic models that aid the design of fermentative microbial strains to material and monetary flow models that explore the ecological impacts of all economic activities. Research efforts that attempt to connect the models at different scales have been limited. Here, we review a number of existing modeling approaches and their applications at the scales of metabolism, bioreactor, overall process, chemical industry, economy, and ecosystem. In addition, we propose a multi-scale approach for integrating the existing models into a cohesive framework. The major benefit of this proposed framework is that the design and decision-making at each scale can be informed, guided, and constrained by simulations and predictions at every other scale. In addition, the development of this multi-scale framework would promote cohesive collaborations across multiple traditionally disconnected modeling disciplines to achieve sustainable chemical production. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Modeling Exposure to Persistent Chemicals in Hazard and Risk Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Cowan-Ellsberry, Christina E.; McLachlan, Michael S.; Arnot, Jon A.; MacLeod, Matthew; McKone, Thomas E.; Wania, Frank

    2008-11-01

    Fate and exposure modeling has not thus far been explicitly used in the risk profile documents prepared to evaluate significant adverse effect of candidate chemicals for either the Stockholm Convention or the Convention on Long-Range Transboundary Air Pollution. However, we believe models have considerable potential to improve the risk profiles. Fate and exposure models are already used routinely in other similar regulatory applications to inform decisions, and they have been instrumental in building our current understanding of the fate of POP and PBT chemicals in the environment. The goal of this paper is to motivate the use of fate and exposure models in preparing risk profiles in the POP assessment procedure by providing strategies for incorporating and using models. The ways that fate and exposure models can be used to improve and inform the development of risk profiles include: (1) Benchmarking the ratio of exposure and emissions of candidate chemicals to the same ratio for known POPs, thereby opening the possibility of combining this ratio with the relative emissions and relative toxicity to arrive at a measure of relative risk. (2) Directly estimating the exposure of the environment, biota and humans to provide information to complement measurements, or where measurements are not available or are limited. (3) To identify the key processes and chemical and/or environmental parameters that determine the exposure; thereby allowing the effective prioritization of research or measurements to improve the risk profile. (4) Predicting future time trends including how quickly exposure levels in remote areas would respond to reductions in emissions. Currently there is no standardized consensus model for use in the risk profile context. Therefore, to choose the appropriate model the risk profile developer must evaluate how appropriate an existing model is for a specific setting and whether the assumptions and input data are relevant in the context of the application

  5. Electrical Parasitics and Thermal Modeling for Optimized Layout Design of High Power SiC Modules

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad; Blaabjerg, Frede; Dutta, Atanu

    2016-01-01

    The reliability of power modules is closely depended on their electrical and thermal behavior in operation. As power modules are built to operate more integrated and faster, the electrical parasitic and thermal stress issues become more critical. This paper investigates simplified thermal...... and parasitic inductance models of SiC power modules. These models can replace the models by Finite Element Methods (FEM) to predict temperatures and electrical parasitics of power modules with much faster speed and acceptable errors and will be used for study of real operation of power modules. As a case study......, the presented models are verified by a conventional and an optimized power module layout. The optimized layout is designed based on the reduction of stray inductance and temperature in a P-cell and N-cell half-bridge module. The presented models are verified by FEM simulations and also experiment....

  6. Hydration of Portoguese cements, measurement and modelling of chemical shrinkage

    DEFF Research Database (Denmark)

    Maia, Lino; Geiker, Mette Rica; Figueiras, Joaquim A.

    2008-01-01

    Development of cement hydration was studied by measuring the chemical shrinkage of pastes. Five types of Portuguese Portland cement were used in cement pastes with . Chemical shrinkage was measured by gravimetry and dilatometry. In gravimeters results were recorded automatically during at least...... seven days, dilatometers were manually recorded during at least 56 days. The dispersion model was applied to fit chemical shrinkage results and to estimate the maximum (or ultimate) value for calculation of degree of hydration. Except for a pure Portland cement best fits were obtained by the general...... form of the dispersion model. The development of hydration varied between the investigated cements; based on the measured data the degree of hydration after 24 h hydration at 20 C varied between 40 and 50%. This should be taken into account when comparing properties of concrete made from the different...

  7. Modeling particle-facilitated solute transport using the C-Ride module of HYDRUS

    Science.gov (United States)

    Simunek, Jiri; Bradford, Scott A.

    2017-04-01

    Strongly sorbing chemicals (e.g., heavy metals, radionuclides, pharmaceuticals, and/or explosives) in soils are associated predominantly with the solid phase, which is commonly assumed to be stationary. However, recent field- and laboratory-scale observations have shown that, in the presence of mobile colloidal particles (e.g., microbes, humic substances, clays and metal oxides), the colloids could act as pollutant carriers and thus provide a rapid transport pathway for strongly sorbing contaminants. Such transport can be further accelerated since these colloidal particles may travel through interconnected larger pores where the water velocity is relatively high. Additionally, colloidal particles have a considerable adsorption capacity for other species present in water because of their large specific surface areas and their high concentrations in soil-water and groundwater. As a result, the transport of contaminants can be significantly, sometimes dramatically, enhanced when they are adsorbed to mobile colloids. To address this problem, we have developed the C-Ride module for HYDRUS-1D. This one-dimensional numerical module is based on the HYDRUS-1D software package and incorporates mechanisms associated with colloid and colloid-facilitated solute transport in variably saturated porous media. This numerical model accounts for both colloid and solute movement due to convection, diffusion, and dispersion in variably-saturated soils, as well as for solute movement facilitated by colloid transport. The colloids transport module additionally considers processes of attachment/detachment to/from the solid phase, straining, and/or size exclusion. Various blocking and depth dependent functions can be used to modify the attachment and straining coefficients. The module additionally considers the effects of changes in the water content on colloid/bacteria transport and attachment/detachment to/from solid-water and air-water interfaces. For example, when the air

  8. Bayesian inference of chemical kinetic models from proposed reactions

    KAUST Repository

    Galagali, Nikhil

    2015-02-01

    © 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model structure. Most existing applications of Bayesian model selection methods to chemical kinetics have been limited to comparisons among a small set of models, however. The significant computational cost of evaluating posterior model probabilities renders traditional Bayesian methods infeasible when the model space becomes large. We present a new framework for tractable Bayesian model inference and uncertainty quantification using a large number of systematically generated model hypotheses. The approach involves imposing point-mass mixture priors over rate constants and exploring the resulting posterior distribution using an adaptive Markov chain Monte Carlo method. The posterior samples are used to identify plausible models, to quantify rate constant uncertainties, and to extract key diagnostic information about model structure-such as the reactions and operating pathways most strongly supported by the data. We provide numerical demonstrations of the proposed framework by inferring kinetic models for catalytic steam and dry reforming of methane using available experimental data.

  9. Model Based Monitoring and Control of Chemical and Biochemical Processes

    DEFF Research Database (Denmark)

    Huusom, Jakob Kjøbsted

    This presentation will give an overview of the work performed at the department of Chemical and Biochemical Engineering related to process control. A research vision is formulated and related to a number of active projects at the department. In more detail a project describing model estimation...

  10. Modeling of chemical inhibition from amyloid protein aggregation kinetics.

    Science.gov (United States)

    Vázquez, José Antonio

    2014-02-27

    The process of amyloid proteins aggregation causes several human neuropathologies. In some cases, e.g. fibrillar deposits of insulin, the problems are generated in the processes of production and purification of protein and in the pump devices or injectable preparations for diabetics. Experimental kinetics and adequate modelling of chemical inhibition from amyloid aggregation are of practical importance in order to study the viable processing, formulation and storage as well as to predict and optimize the best conditions to reduce the effect of protein nucleation. In this manuscript, experimental data of insulin, Aβ42 amyloid protein and apomyoglobin fibrillation from recent bibliography were selected to evaluate the capability of a bivariate sigmoid equation to model them. The mathematical functions (logistic combined with Weibull equation) were used in reparameterized form and the effect of inhibitor concentrations on kinetic parameters from logistic equation were perfectly defined and explained. The surfaces of data were accurately described by proposed model and the presented analysis characterized the inhibitory influence on the protein aggregation by several chemicals. Discrimination between true and apparent inhibitors was also confirmed by the bivariate equation. EGCG for insulin (working at pH = 7.4/T = 37°C) and taiwaniaflavone for Aβ42 were the compounds studied that shown the greatest inhibition capacity. An accurate, simple and effective model to investigate the inhibition of chemicals on amyloid protein aggregation has been developed. The equation could be useful for the clear quantification of inhibitor potential of chemicals and rigorous comparison among them.

  11. Homogenized modeling methodology for 18650 lithium-ion battery module under large deformation.

    Science.gov (United States)

    Tang, Liang; Zhang, Jinjie; Cheng, Pengle

    2017-01-01

    Effective lithium-ion battery module modeling has become a bottleneck for full-size electric vehicle crash safety numerical simulation. Modeling every single cell in detail would be costly. However, computational accuracy could be lost if the module is modeled by using a simple bulk material or rigid body. To solve this critical engineering problem, a general method to establish a computational homogenized model for the cylindrical battery module is proposed. A single battery cell model is developed and validated through radial compression and bending experiments. To analyze the homogenized mechanical properties of the module, a representative unit cell (RUC) is extracted with the periodic boundary condition applied on it. An elastic-plastic constitutive model is established to describe the computational homogenized model for the module. Two typical packing modes, i.e., cubic dense packing and hexagonal packing for the homogenized equivalent battery module (EBM) model, are targeted for validation compression tests, as well as the models with detailed single cell description. Further, the homogenized EBM model is confirmed to agree reasonably well with the detailed battery module (DBM) model for different packing modes with a length scale of up to 15 × 15 cells and 12% deformation where the short circuit takes place. The suggested homogenized model for battery module makes way for battery module and pack safety evaluation for full-size electric vehicle crashworthiness analysis.

  12. Computational model of modulation detection by the bullfrog

    Science.gov (United States)

    Simmons, Andrea M.; Eastman, Kyler

    2003-10-01

    Bullfrog eighth-nerve fibers operate as envelope detectors, showing significant phase-locking to amplitude modulation (AM) rates as high as 800 Hz. A computational model that estimates stimulus period from all-order interval histograms (autocorrelation functions) aligned in time across frequency channels mimics fiber responses. The use of autocorrelation implies a mechanism based on delay lines or neural coincidence detection. The goal of this study was to determine the relevance of such a model in predicting responses of neurons in bullfrogs auditory midbrain (torus semicircularis) to AM stimuli. Modeled output of peripheral fibers was passed through a series of delay lines varying in latency, and then compared with actual midbrain data. There is a great diversity in representation of AM in the auditory midbrain, and this diversity is related to response latency and recording location. Neural responses from the cell sparse zone in the caudal midbrain were well-matched by a delay line mechanism, although the model was poorer in predicting response properties of other midbrain areas. [Work supported by NIH and the Brown University Brain Science Program.

  13. Size-resolved aqueous-phase atmospheric chemistry in a three-dimensional chemical transport model

    Science.gov (United States)

    Fahey, K. M.; Pandis, S. N.

    2003-11-01

    Three-dimensional chemical transport models typically include a bulk description of aqueous-phase atmospheric chemistry. Previously, this bulk description has been shown to be often inadequate in predicting sulfate production. The pH of the bulk mixture does not adequately describe the pH of the typically heterogeneous droplet population found in clouds and fogs. This often leads to an inability of bulk models to predict sulfate production when pH-dependent production pathways are important. A more accurate size-resolved aqueous-phase chemistry model, however, has long been considered infeasible for incorporation in a three-dimensional chemical transport model because of high computational costs. Here we investigate the feasibility of adding a computationally efficient size-resolved aqueous-phase chemistry module (Variable Size Resolution Model (VSRM)) to a three-dimensional model (the latest version of the Comprehensive Air Quality Model with extensions (PMCAMx)). The VSRM treats mass transfer between the gas phase and the different droplet populations and executes bulk or two-section size-resolved chemistry calculations in each step on the basis of the chemical environment of each computational cell. A fall air pollution episode in California's South Coast Air Basin is simulated, and model predictions are compared to observations. In an environment where clouds or fogs are present, the model without aqueous-phase chemistry severely underpredicts secondary sulfate formation. In cases where there is a high potential for sulfate production and widely varying composition across the droplet spectrum (over the ocean and near the coast), there is a significant increase in sulfate production over bulk predictions with the activation of a size-resolved aqueous-phase chemistry module. Unfortunately, measurements were only available at inland sites, where the difference between bulk and size-resolved sulfate predictions was small. The effects of other uncertainties on

  14. Automated workflows for modelling chemical fate, kinetics and toxicity.

    Science.gov (United States)

    Sala Benito, J V; Paini, Alicia; Richarz, Andrea-Nicole; Meinl, Thorsten; Berthold, Michael R; Cronin, Mark T D; Worth, Andrew P

    2017-12-01

    Automation is universal in today's society, from operating equipment such as machinery, in factory processes, to self-parking automobile systems. While these examples show the efficiency and effectiveness of automated mechanical processes, automated procedures that support the chemical risk assessment process are still in their infancy. Future human safety assessments will rely increasingly on the use of automated models, such as physiologically based kinetic (PBK) and dynamic models and the virtual cell based assay (VCBA). These biologically-based models will be coupled with chemistry-based prediction models that also automate the generation of key input parameters such as physicochemical properties. The development of automated software tools is an important step in harmonising and expediting the chemical safety assessment process. In this study, we illustrate how the KNIME Analytics Platform can be used to provide a user-friendly graphical interface for these biokinetic models, such as PBK models and VCBA, which simulates the fate of chemicals in vivo within the body and in vitro test systems respectively. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

  15. Sensitivity, robustness, and identifiability in stochastic chemical kinetics models.

    Science.gov (United States)

    Komorowski, Michał; Costa, Maria J; Rand, David A; Stumpf, Michael P H

    2011-05-24

    We present a novel and simple method to numerically calculate Fisher information matrices for stochastic chemical kinetics models. The linear noise approximation is used to derive model equations and a likelihood function that leads to an efficient computational algorithm. Our approach reduces the problem of calculating the Fisher information matrix to solving a set of ordinary differential equations. This is the first method to compute Fisher information for stochastic chemical kinetics models without the need for Monte Carlo simulations. This methodology is then used to study sensitivity, robustness, and parameter identifiability in stochastic chemical kinetics models. We show that significant differences exist between stochastic and deterministic models as well as between stochastic models with time-series and time-point measurements. We demonstrate that these discrepancies arise from the variability in molecule numbers, correlations between species, and temporal correlations and show how this approach can be used in the analysis and design of experiments probing stochastic processes at the cellular level. The algorithm has been implemented as a Matlab package and is available from the authors upon request.

  16. Modeling Electric Double-Layers Including Chemical Reaction Effects

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

    2014-01-01

    for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration......A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...

  17. The chemical bond in inorganic chemistry the bond valence model

    CERN Document Server

    Brown, I David

    2016-01-01

    The bond valence model is a version of the ionic model in which the chemical constraints are expressed in terms of localized chemical bonds formed by the valence charge of the atoms. Theorems derived from the properties of the electrostatic flux predict the rules obeyed by both ionic and covalent bonds. They make quantitative predictions of coordination number, crystal structure, bond lengths and bond angles. Bond stability depends on the matching of the bonding strengths of the atoms, while the conflicting requirements of chemistry and space lead to the structural instabilities responsible for the unusual physical properties displayed by some materials. The model has applications in many fields ranging from mineralogy to molecular biology.

  18. A novel model of photovoltaic modules for parameter estimation and thermodynamic assessment

    OpenAIRE

    Pınar Mert Cuce; Erdem Cuce

    2011-01-01

    This paper presents a novel model to evaluate the electrical performance of a silicon photovoltaic (PV) module with respect to changes in main environmental parameters such as temperature and illumination intensity. A simple one-diode model is proposed to estimate the electrical parameters of PV module considering the series resistance and shunt conductance. Effects of PV module parameters on current–voltage characteristic curve are investigated. The proposed model also makes a thermodynamic ...

  19. Modeling of chemical vapor deposition. III. Silicon epitaxy from chlorosilanes

    Science.gov (United States)

    Korec, J.

    1983-02-01

    The approach presented in part I is applied here to model epitaxial growth of silicon from SiH 2Cl 2, SiHCl 3 and SiCl 4. We adopt the system of chemical reactions proposed by Nishizawa and Nihira and we assume the rate determining step to be the chemical reaction between adsorbed SiCl 2 and gaseous H 2. The basis of this approach is the computation of the activity of silicon in the gas phase near the substrate surface from the balance between the rate of mass transport in the gas phase and surface processes. The considered surface processes are: adsorption and surface diffusion of SiCl 2 and heterogenous chemical reaction. The calculated growth rate of the film agrees with experimental data for a wide range of technological conditions.

  20. Chemical Tumor Promoters, Oncogenes and Growth Factors: Modulators of Gap Junctional Intercellular Communication

    Science.gov (United States)

    1991-01-01

    tives ( saccharin ), solvents (heptanol), pollutants (PCBs, PBBs), pesticides and herbicides (DDT, 2,3,5-T), nutritional factors (unsaturated fatty acids...acids and saccharin could inhibit gap junctional intercellular communication (41). Oncogenes as modulators of gap junctional intercellular communication...phosphorylation reactions, could (a) prepare the plasma membrane for active transport of regulatory ions and substrates for macromolecular synthesis

  1. A simple analytical model for brightness modulations caused by submarine sand waves in radar imagery

    NARCIS (Netherlands)

    Kooij, M.W.A. van der; Vogelzang, J.; Calkoen, C.J.

    1995-01-01

    Presented here is a simple analytical model based on established physics of the magnitude of the hydrodynamic modulations caused by sand waves. The model describes the modulations of the radar backscatter when first-order Bragg scattering is assumed. The major difference between this model and

  2. Model documentation Coal Market Module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-04-30

    This report documents objectives and conceptual and methodological approach used in the development of the National Energy Modeling System (NEMS) Coal Market Module (CMM) used to develop the Annual Energy Outlook 1996 (AEO96). This report catalogues and describes the assumptions, methodology, estimation techniques, and source code of CMM`s three submodules: Coal Production Submodule, Coal Export Submodule, and Coal Distribution Submodule.

  3. Model documentation coal market module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-02-01

    This report documents the objectives and the conceptual and methodological approach used in the development of the Coal Production Submodule (CPS). It provides a description of the CPS for model analysts and the public. The Coal Market Module provides annual forecasts of prices, production, and consumption of coal.

  4. Modeling Current Transfer from PV Modules Based on Meteorological Data

    Energy Technology Data Exchange (ETDEWEB)

    Hacke, Peter; Smith, Ryan; Kurtz, Sarah; Jordan, Dirk; Wohlgemuth, John

    2016-11-21

    Current transferred from the active cell circuit to ground in modules undergoing potential-induced degradation (PID) stress is analyzed with respect to meteorological data. Duration and coulombs transferred as a function of whether the module is wet (from dew or rain) or the extent of uncondensed surface humidity are quantified based on meteorological indicators. With this, functions predicting the mode and rate of coulomb transfer are developed for use in estimating the relative PID stress associated with temperature, moisture, and system voltage in any climate. Current transfer in a framed crystalline silicon module is relatively high when there is no condensed water on the module, whereas current transfer in a thin-film module held by edge clips is not, and displays a greater fraction of coulombs transferred when wet compared to the framed module in the natural environment.

  5. ANN Modeling of a Chemical Humidity Sensing Mechanism

    Directory of Open Access Journals (Sweden)

    Souhil KOUDA

    2010-10-01

    Full Text Available This work aims to achieve a modeling of a resistive-type humidity sensing mechanism (RHSM. This model takes into account the parameters of non-linearity, hysteresis, temperature, frequency, substrate type. Furthermore, we investigated the TiO2 and PMAPTAC concentrations effects on the humidity sensing properties in our model. Using neuronal networks and Matlab environment, we have done the training to realize an analytical model ANN and create a component, accurately express the above parameters variations, for our sensing mechanism model in the PSPICE simulator library. Simulation has been used to evaluate the effect of variations of non-linearity, hysteresis, temperature, frequency, substrate type and TiO2 and PMAPTAC concentrations effects, where the output of this model is identical to the output of the chemical humidity sensing mechanism used.

  6. Modulating and evaluating receptor promiscuity through directed evolution and modeling.

    Science.gov (United States)

    Stainbrook, Sarah C; Yu, Jessica S; Reddick, Michael P; Bagheri, Neda; Tyo, Keith E J

    2017-06-01

    The promiscuity of G-protein-coupled receptors (GPCRs) has broad implications in disease, pharmacology and biosensing. Promiscuity is a particularly crucial consideration for protein engineering, where the ability to modulate and model promiscuity is essential for developing desirable proteins. Here, we present methodologies for (i) modifying GPCR promiscuity using directed evolution and (ii) predicting receptor response and identifying important peptide features using quantitative structure-activity relationship models and grouping-exhaustive feature selection. We apply these methodologies to the yeast pheromone receptor Ste2 and its native ligand α-factor. Using directed evolution, we created Ste2 mutants with altered specificity toward a library of α-factor variants. We then used the  Vectors of Hydrophobic, Steric, and Electronic properties and partial least squares regression to characterize receptor-ligand interactions, identify important ligand positions and properties, and predict receptor response to novel ligands. Together, directed evolution and computational analysis enable the control and evaluation of GPCR promiscuity. These approaches should be broadly useful for the study and engineering of GPCRs and other protein-small molecule interactions. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  7. MACULA: Fast Modeling of Rotational Modulations of Spotty Stars

    Science.gov (United States)

    Kipping, David

    2015-08-01

    Rotational modulations are frequently observed on stars observed by photometry surveys such as Kepler, with periodicities ranging from days to months and amplitudes of sub-parts-per-million to several percent. These variations may be studied to reveal important stellar properties such as rotational periods, inclinations and gradients of differential rotation. However, inverting the disk-integrated flux into a solution for spot number, sizes, contrasts, etc is highly degenerate and thereby necessitating an exhaustive search of the parameter space. In recognition of this, the software MACULA is designed to be a fast forward model of circular, grey spots on rotating stars, including effects such as differential rotation, spot evolution and even spot penumbra/umbra. MACULA seeks to achieve computational efficiency by using a wholly analytic description of the disk-integrated flux, which is described in Kipping (2012), leading to a computational improvement of three orders-of-magnitude over its numerical counterparts. As part of the hack day, I'll show how to simulate light curves with MACULA and provide examples with visualizations. I will also discuss the on-going development of the code, which will head towards modeling spot crossing events and radial velocity jitter and I encourage discussions amongst the participants on analytic methods to this end.

  8. A chemical kinetic model for chemical vapor deposition of carbon nanotubes

    Science.gov (United States)

    Raji, K.; Thomas, Shijo; Sobhan, C. B.

    2011-10-01

    Carbon nanotubes (CNTs) are classified among the most promising novel materials due to their exceptional physical properties. Still, optimal fabrication of carbon nanotubes involves a number of challenges. Whatever be the fabrication method, a process optimization can be evolved only on the basis of a good theoretical model to predict the parametric influences on the final product. The work reported here investigates the dependence of the deposition parameters on the controllable parameters for carbon nanotube growth during Chemical vapor deposition (CVD), through a chemical kinetic model. The theoretical model consisted of the design equations and the energy balance equations, based on the reaction kinetics, for the plug flow and the batch reactor, which simulate the CVD system. The numerical simulation code was developed in-house in a g++ environment. The results predicted the growth conditions for CNT: the deposition temperature, pressure and number of atoms, which were found to be influenced substantially by the initial controllable parameters namely the temperature, volumetric flow rate of the carbon precursor, and the reaction time. An experimental study was also conducted on a CVD system developed in the laboratory, to benchmark the computational results. The experimental results were found to agree well with the theoretical predictions obtained from the model.

  9. Economic model predictive control theory, formulations and chemical process applications

    CERN Document Server

    Ellis, Matthew; Christofides, Panagiotis D

    2017-01-01

    This book presents general methods for the design of economic model predictive control (EMPC) systems for broad classes of nonlinear systems that address key theoretical and practical considerations including recursive feasibility, closed-loop stability, closed-loop performance, and computational efficiency. Specifically, the book proposes: Lyapunov-based EMPC methods for nonlinear systems; two-tier EMPC architectures that are highly computationally efficient; and EMPC schemes handling explicitly uncertainty, time-varying cost functions, time-delays and multiple-time-scale dynamics. The proposed methods employ a variety of tools ranging from nonlinear systems analysis, through Lyapunov-based control techniques to nonlinear dynamic optimization. The applicability and performance of the proposed methods are demonstrated through a number of chemical process examples. The book presents state-of-the-art methods for the design of economic model predictive control systems for chemical processes. In addition to being...

  10. Computer-Aided Construction of Chemical Kinetic Models

    Energy Technology Data Exchange (ETDEWEB)

    Green, William H. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2014-12-31

    The combustion chemistry of even simple fuels can be extremely complex, involving hundreds or thousands of kinetically significant species. The most reasonable way to deal with this complexity is to use a computer not only to numerically solve the kinetic model, but also to construct the kinetic model in the first place. Because these large models contain so many numerical parameters (e.g. rate coefficients, thermochemistry) one never has sufficient data to uniquely determine them all experimentally. Instead one must work in “predictive” mode, using theoretical rather than experimental values for many of the numbers in the model, and as appropriate refining the most sensitive numbers through experiments. Predictive chemical kinetics is exactly what is needed for computer-aided design of combustion systems based on proposed alternative fuels, particularly for early assessment of the value and viability of proposed new fuels before those fuels are commercially available. This project was aimed at making accurate predictive chemical kinetics practical; this is a challenging goal which requires a range of science advances. The project spanned a wide range from quantum chemical calculations on individual molecules and elementary-step reactions, through the development of improved rate/thermo calculation procedures, the creation of algorithms and software for constructing and solving kinetic simulations, the invention of methods for model-reduction while maintaining error control, and finally comparisons with experiment. Many of the parameters in the models were derived from quantum chemistry calculations, and the models were compared with experimental data measured in our lab or in collaboration with others.

  11. Studies on modelling of bubble driven flows in chemical reactors

    Energy Technology Data Exchange (ETDEWEB)

    Grevskott, Sverre

    1997-12-31

    Multiphase reactors are widely used in the process industry, especially in the petrochemical industry. They very often are characterized by very good thermal control and high heat transfer coefficients against heating and cooling surfaces. This thesis first reviews recent advances in bubble column modelling, focusing on the fundamental flow equations, drag forces, transversal forces and added mass forces. The mathematical equations for the bubble column reactor are developed, using an Eulerian description for the continuous and dispersed phase in tensor notation. Conservation equations for mass, momentum, energy and chemical species are given, and the k-{epsilon} and Rice-Geary models for turbulence are described. The different algebraic solvers used in the model are described, as are relaxation procedures. Simulation results are presented and compared with experimental values. Attention is focused on the modelling of void fractions and gas velocities in the column. The energy conservation equation has been included in the bubble column model in order to model temperature distributions in a heated reactor. The conservation equation of chemical species has been included to simulate absorption of CO{sub 2}. Simulated axial and radial mass fraction profiles for CO{sub 2} in the gas phase are compared with measured values. Simulations of the dynamic behaviour of the column are also presented. 189 refs., 124 figs., 1 tab.

  12. Diabatic models with transferrable parameters for generalized chemical reactions

    Science.gov (United States)

    Reimers, Jeffrey R.; McKemmish, Laura K.; McKenzie, Ross H.; Hush, Noel S.

    2017-05-01

    Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical

  13. Probabilistic consequence model of accidenal or intentional chemical releases.

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Y.-S.; Samsa, M. E.; Folga, S. M.; Hartmann, H. M.

    2008-06-02

    In this work, general methodologies for evaluating the impacts of large-scale toxic chemical releases are proposed. The potential numbers of injuries and fatalities, the numbers of hospital beds, and the geographical areas rendered unusable during and some time after the occurrence and passage of a toxic plume are estimated on a probabilistic basis. To arrive at these estimates, historical accidental release data, maximum stored volumes, and meteorological data were used as inputs into the SLAB accidental chemical release model. Toxic gas footprints from the model were overlaid onto detailed population and hospital distribution data for a given region to estimate potential impacts. Output results are in the form of a generic statistical distribution of injuries and fatalities associated with specific toxic chemicals and regions of the United States. In addition, indoor hazards were estimated, so the model can provide contingency plans for either shelter-in-place or evacuation when an accident occurs. The stochastic distributions of injuries and fatalities are being used in a U.S. Department of Homeland Security-sponsored decision support system as source terms for a Monte Carlo simulation that evaluates potential measures for mitigating terrorist threats. This information can also be used to support the formulation of evacuation plans and to estimate damage and cleanup costs.

  14. Photovoltaic Module Simulink Model for a Stand-alone PV System

    Science.gov (United States)

    Qi, Chen; Ming, Zhu

    Photovoltaic(PV) Module is indispensable of a stand-alone PV system. In this paper, a one-diode equivalent circuit-based versatile simulation model in the form of masked block PV module is proposed. By the model, it is allowed to estimate behavior of PV module with respect changes on irradiance intensity, ambient temperature and parameters of the PV module. In addition, the model is capable of function of Maximum Power Point Tracking (MPPT) which can be used in the dynamic simulation of stand-alone PV systems.

  15. Biotic modifiers, environmental modulation and species distribution models

    NARCIS (Netherlands)

    Linder, H. Peter; Bykova, Olga; Dyke, James; Etienne, Rampal S.; Hickler, Thomas; Kuehn, Ingolf; Marion, Glenn; Ohlemueller, Ralf; Schymanski, Stanislaus J.; Singer, Alexander

    2012-01-01

    The ability of species to modulate environmental conditions and resources has long been of interest. In the past three decades the impacts of these biotic modifiers have been investigated as ecosystem engineers, niche constructors, facilitators and keystone species. This environmental modulation can

  16. Modeling of parasitic elements in high voltage multiplier modules

    NARCIS (Netherlands)

    Wang, J.

    2014-01-01

    It is an inevitable trend that the power conversion module will have higher switching frequency and smaller volume in the future. Bandgap devices, such as SiC and GaN devices, accelerate the process. With this process, the parasitic elements in the module will probably have stronger influence on

  17. Modulating the microtubule-tau interactions in biomotility systems by altering the chemical environment.

    Science.gov (United States)

    Bhattacharyya, S; Kim, K; Nakazawa, H; Umetsu, M; Teizer, W

    2016-12-05

    Obstacles in microtubule mediated neuronal transport can trigger dementia. We use bio-motility assays, that simulate the neuron chemistry in axonopathy, to screen chemicals, that retain the microtubule dynamics in healthy neuronal activity. Tau protein inhibits microtubule activity and leads to oligomerization. Iron(iii) untangles, whereas mono-sodium-glutamate destabilizes the microtubule oligomer.

  18. Endocannabinoid release modulates electrical coupling between CCK cells connected via chemical and electrical synapses in CA1

    Directory of Open Access Journals (Sweden)

    Jonathan eIball

    2011-11-01

    Full Text Available Electrical coupling between some subclasses of interneurons is thought to promote coordinated firing that generates rhythmic synchronous activity in cortical regions. Synaptic activity of cholesystokinin (CCK interneurons which co-express cannbinoid type-1 (CB1 receptors are powerful modulators of network activity via the actions of endocannabinoids. We investigated the modulatory actions of endocannabinoids between chemically and electrically connected synapses of CCK cells using paired whole-cell recordings combined with biocytin and double immunofluorescence labelling in acute slices of rat hippocampus at P18-20 days. CA1 stratum radiatum CCK Schaffer collateral associated (SCA cells were coupled electrically with each other as well as CCK basket cells and CCK cells with axonal projections expanding to dentate gyrus. Approximately 50% of electrically coupled cells received facilitating, asynchronously released IPSPs that curtailed the steady-state coupling coefficient by 57%. Tonic CB1 receptor activity which reduces inhibition enhanced electrical coupling between cells that were connected via chemical and electrical synapses. Blocking CB1 receptors with antagonist, AM-251 (5M resulted in the synchronized release of larger IPSPs and this enhanced inhibition further reduced the steady-state coupling coefficient by 85%. Depolarization induced suppression of inhibition (DSI, maintained the asynchronicity of IPSP latency, but reduced IPSP amplitudes by 95% and enhanced the steady-state coupling coefficient by 104% and IPSP duration by 200%. However, DSI did not did not enhance electrical coupling at purely electrical synapses. These data suggest that different morphological subclasses of CCK interneurons are interconnected via gap junctions. The synergy between the chemical and electrical coupling between CCK cells probably plays a role in activity-dependent endocannabinoid modulation of rhythmic synchronization.

  19. Advances in modeling of chemical vapor infiltration for tube fabrication

    Energy Technology Data Exchange (ETDEWEB)

    Starr, T.L. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Technology

    1998-04-01

    The forced flow/thermal gradient chemical vapor infiltration process (FCVI) can be used for fabrication of tube-shaped components of ceramic matrix composites. Recent experimental work at Oak Ridge National Laboratory (ORNL) includes process and materials development studies using a small tube reactor. Use of FCVI for this geometry involves significant changes in fixturing as compared to disk-shaped preforms previously fabricated. The authors have used their computer model of the CVI process to simulate tube densification and to identify process modifications that will decrease processing time. This report presents recent model developments and applications.

  20. Model documentation renewable fuels module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-04-01

    This report documents the objectives, analytical approach, and design of the National Energy Modeling System (NEMS) Renewable Fuels Module (RFM) as it relates to the production of the 1997 Annual Energy Outlook forecasts. The report catalogues and describes modeling assumptions, computational methodologies, data inputs. and parameter estimation techniques. A number of offline analyses used in lieu of RFM modeling components are also described. This documentation report serves three purposes. First, it is a reference document for model analysts, model users, and the public interested in the construction and application of the RFM. Second, it meets the legal requirement of the Energy Information Administration (EIA) to provide adequate documentation in support of its models. Finally, such documentation facilitates continuity in EIA model development by providing information sufficient to perform model enhancements and data updates as part of EIA`s ongoing mission to provide analytical and forecasting information systems.

  1. Modelling Chemical Reasoning to Predict and Invent Reactions.

    Science.gov (United States)

    Segler, Marwin H S; Waller, Mark P

    2017-05-02

    The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180 000 randomly selected binary reactions. The data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-)discovering novel transformations (even including transition metal-catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph and because each single reaction prediction is typically achieved in a sub-second time frame, the model can be used as a high-throughput generator of reaction hypotheses for reaction discovery. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Modeling turbulence structure. Chemical kinetics interaction in turbulent reactive flows

    Energy Technology Data Exchange (ETDEWEB)

    Magnussen, B.F. [The Norwegian Univ. of Science and Technology, Trondheim (Norway)

    1997-12-31

    The challenge of the mathematical modelling is to transfer basic physical knowledge into a mathematical formulation such that this knowledge can be utilized in computational simulation of practical problems. The combustion phenomena can be subdivided into a large set of interconnected phenomena like flow, turbulence, thermodynamics, chemical kinetics, radiation, extinction, ignition etc. Combustion in one application differs from combustion in another area by the relative importance of the various phenomena. The difference in fuel, geometry and operational conditions often causes the differences. The computer offers the opportunity to treat the individual phenomena and their interactions by models with wide operational domains. The relative magnitude of the various phenomena therefore becomes the consequence of operational conditions and geometry and need not to be specified on the basis of experience for the given problem. In mathematical modelling of turbulent combustion, one of the big challenges is how to treat the interaction between the chemical reactions and the fluid flow i.e. the turbulence. Different scientists adhere to different concepts like the laminar flamelet approach, the pdf approach of the Eddy Dissipation Concept. Each of these approaches offers different opportunities and problems. All these models are based on a sound physical basis, however none of these have general validity in taking into consideration all detail of the physical chemical interaction. The merits of the models can only be judged by their ability to reproduce physical reality and consequences of operational and geometric conditions in a combustion system. The presentation demonstrates and discusses the development of a coherent combustion technology for energy conversion and safety based on the Eddy Dissipation Concept by Magnussen. (author) 30 refs.

  3. Model for modulated and chaotic waves in zero-Prandtl-number ...

    Indian Academy of Sciences (India)

    The effects of time-periodic forcing in a few-mode model for zero-Prandtl-number convection with rigid body rotation is investigated. The time-periodic modulation of the rotation rate about the vertical axis and gravity modulation are considered separately. In the presence of periodic variation of the rotation rate, the model ...

  4. An AeroCom initial assessment – optical properties in aerosol component modules of global models

    NARCIS (Netherlands)

    Kinne, S.; Schulz, M.; Textor, C.; Guibert, S.; Balkanski, Y.; Bauer, S.; Berntsen, E.; Berglen, T.F.; Boucher, O.; Chin, M.; Collins, W.; Dentener, F.; Diehl, T.; Easter, R.; Feichter, J.; Fillmore, D.; Ghan, S.; Ginoux, P.; Gong, S.; Grini, A.; Hendricks, J.; Herzog, M.; Horowitz, L.; Isaksen, I.; Iversen, T.; Kirkevåg, A.; Kloster, S.; Koch, D.; Kristjansson, J.E.; Krol, M.C.; Lauer, A.; Lamarque, J.F.; Lesins, G.; Liu, X.; Lohmann, U.; Montanaro, V.; Myhre, G.; Penner, J.; Pitari, G.; Reddy, S.; Seland, O.; Stier, P.; Takemura, T.; Tie, X.

    2006-01-01

    The AeroCom exercise diagnoses multi-component aerosol modules in global modeling. In an initial assessment simulated global distributions for mass and mid-visible aerosol optical thickness (aot) were compared among 20 different modules. Model diversity was also explored in the context of previous

  5. MODELING AN IMPROVED METHOD FOR DOUBLE MODULATION PHOTO REFLECTANCE EXPERIMENTS

    Directory of Open Access Journals (Sweden)

    M. Hernández

    2004-04-01

    Full Text Available This paper describes an improved method to be used in double modulation photo reflectance experiments, inorder to reduce the influence of parasitic effects in the useful signal. The method uses the inner and outer sectionsof a single chopper disk to modulate the monochromator and the laser beam, eliminating the need of complexelectronic filters, and two additional PIN photodiodes for scattered light compensation. The method has beennumerically simulated using LabVIEW in order to investigate the influence of the modulator finite switching timeand the finite resolution of the digital acquisition system. Results show that a relative error less than 1% can beachieved.

  6. Controlling “chemical nose” biosensor characteristics by modulating gold nanoparticle shape and concentration

    Directory of Open Access Journals (Sweden)

    Mohit S. Verma

    2015-09-01

    Full Text Available Conventional lock-and-key biosensors often only detect a single pathogen because they incorporate biomolecules with high specificity. “Chemical nose” biosensors are overcoming this limitation and identifying multiple pathogens simultaneously by obtaining a unique set of responses for each pathogen of interest, but the number of pathogens that can be distinguished is limited by the number of responses obtained. Herein, we use a gold nanoparticle-based “chemical nose” to show that changing the shapes of nanoparticles can increase the number of responses available for analysis and expand the types of bacteria that can be identified. Using four shapes of nanoparticles (nanospheres, nanostars, nanocubes, and nanorods, we demonstrate that each shape provides a unique set of responses in the presence of different bacteria, which can be exploited for enhanced specificity of the biosensor. Additionally, the concentration of nanoparticles controls the detection limit of the biosensor, where a lower concentration provides better detection limit. Thus, here we lay a foundation for designing “chemical nose” biosensors and controlling their characteristics using gold nanoparticle morphology and concentration.

  7. On low-frequency errors of uniformly modulated filtered white-noise models for ground motions

    Science.gov (United States)

    Safak, Erdal; Boore, David M.

    1988-01-01

    Low-frequency errors of a commonly used non-stationary stochastic model (uniformly modulated filtered white-noise model) for earthquake ground motions are investigated. It is shown both analytically and by numerical simulation that uniformly modulated filter white-noise-type models systematically overestimate the spectral response for periods longer than the effective duration of the earthquake, because of the built-in low-frequency errors in the model. The errors, which are significant for low-magnitude short-duration earthquakes, can be eliminated by using the filtered shot-noise-type models (i. e. white noise, modulated by the envelope first, and then filtered).

  8. Chemical kinetic modeling of H{sub 2} applications

    Energy Technology Data Exchange (ETDEWEB)

    Marinov, N.M.; Westbrook, C.K.; Cloutman, L.D. [Lawrence Livermore National Lab., CA (United States)] [and others

    1995-09-01

    Work being carried out at LLNL has concentrated on studies of the role of chemical kinetics in a variety of problems related to hydrogen combustion in practical combustion systems, with an emphasis on vehicle propulsion. Use of hydrogen offers significant advantages over fossil fuels, and computer modeling provides advantages when used in concert with experimental studies. Many numerical {open_quotes}experiments{close_quotes} can be carried out quickly and efficiently, reducing the cost and time of system development, and many new and speculative concepts can be screened to identify those with sufficient promise to pursue experimentally. This project uses chemical kinetic and fluid dynamic computational modeling to examine the combustion characteristics of systems burning hydrogen, either as the only fuel or mixed with natural gas. Oxidation kinetics are combined with pollutant formation kinetics, including formation of oxides of nitrogen but also including air toxics in natural gas combustion. We have refined many of the elementary kinetic reaction steps in the detailed reaction mechanism for hydrogen oxidation. To extend the model to pressures characteristic of internal combustion engines, it was necessary to apply theoretical pressure falloff formalisms for several key steps in the reaction mechanism. We have continued development of simplified reaction mechanisms for hydrogen oxidation, we have implemented those mechanisms into multidimensional computational fluid dynamics models, and we have used models of chemistry and fluid dynamics to address selected application problems. At the present time, we are using computed high pressure flame, and auto-ignition data to further refine the simplified kinetics models that are then to be used in multidimensional fluid mechanics models. Detailed kinetics studies have investigated hydrogen flames and ignition of hydrogen behind shock waves, intended to refine the detailed reactions mechanisms.

  9. The TOMCAT global chemical transport model v1.6: description of chemical mechanism and model evaluation

    Science.gov (United States)

    Monks, Sarah A.; Arnold, Stephen R.; Hollaway, Michael J.; Pope, Richard J.; Wilson, Chris; Feng, Wuhu; Emmerson, Kathryn M.; Kerridge, Brian J.; Latter, Barry L.; Miles, Georgina M.; Siddans, Richard; Chipperfield, Martyn P.

    2017-08-01

    This paper documents the tropospheric chemical mechanism scheme used in the TOMCAT 3-D chemical transport model. The current scheme includes a more detailed representation of hydrocarbon chemistry than previously included in the model, with the inclusion of the emission and oxidation of ethene, propene, butane, toluene and monoterpenes. The model is evaluated against a range of surface, balloon, aircraft and satellite measurements. The model is generally able to capture the main spatial and seasonal features of high and low concentrations of carbon monoxide (CO), ozone (O3), volatile organic compounds (VOCs) and reactive nitrogen. However, model biases are found in some species, some of which are common to chemistry models and some that are specific to TOMCAT and warrant further investigation. The most notable of these biases are (1) a negative bias in Northern Hemisphere (NH) winter and spring CO and a positive bias in Southern Hemisphere (SH) CO throughout the year, (2) a positive bias in NH O3 in summer and a negative bias at high latitudes during SH winter and (3) a negative bias in NH winter C2 and C3 alkanes and alkenes. TOMCAT global mean tropospheric hydroxyl radical (OH) concentrations are higher than estimates inferred from observations of methyl chloroform but similar to, or lower than, multi-model mean concentrations reported in recent model intercomparison studies. TOMCAT shows peak OH concentrations in the tropical lower troposphere, unlike other models which show peak concentrations in the tropical upper troposphere. This is likely to affect the lifetime and transport of important trace gases and warrants further investigation.

  10. Identification of chemical modulators of the constitutive activated receptor (CAR) in a gene expression compendium

    Science.gov (United States)

    Oshida, Keiyu; Vasani, Naresh; Jones, Carlton; Moore, Tanya; Hester, Susan; Nesnow, Stephen; Auerbach, Scott; Geter, David R.; Aleksunes, Lauren M.; Thomas, Russell S.; Applegate, Dawn; Klaassen, Curtis D.; Corton, J. Christopher

    2015-01-01

    The nuclear receptor family member constitutive activated receptor (CAR) is activated by structurally diverse drugs and environmentally-relevant chemicals leading to transcriptional regulation of genes involved in xenobiotic metabolism and transport. Chronic activation of CAR increases liver cancer incidence in rodents, whereas suppression of CAR can lead to steatosis and insulin insensitivity. Here, analytical methods were developed to screen for chemical treatments in a gene expression compendium that lead to alteration of CAR activity. A gene expression biomarker signature of 83 CAR-dependent genes was identified using microarray profiles from the livers of wild-type and CAR-null mice after exposure to three structurally-diverse CAR activators (CITCO, phenobarbital, TCPOBOP). A rank-based algorithm (Running Fisher’s algorithm (p-value ≤ 10-4)) was used to evaluate the similarity between the CAR biomarker signature and a test set of 28 and 32 comparisons positive or negative, respectively, for CAR activation; the test resulted in a balanced accuracy of 97%. The biomarker signature was used to identify chemicals that activate or suppress CAR in an annotated mouse liver/primary hepatocyte gene expression database of ~1850 comparisons. CAR was activated by 1) activators of the aryl hydrocarbon receptor (AhR) in wild-type but not AhR-null mice, 2) pregnane X receptor (PXR) activators in wild-type and to lesser extents in PXR-null mice, and 3) activators of PPARα in wild-type and PPARα-null mice. CAR was consistently activated by five conazole fungicides and four perfluorinated compounds. Comparison of effects in wild-type and CAR-null mice showed that the fungicide propiconazole increased liver weight and hepatocyte proliferation in a CAR-dependent manner, whereas the perfluorinated compound perfluorooctanoic acid (PFOA) increased these endpoints in a CAR-independent manner. A number of compounds suppressed CAR coincident with increases in markers of

  11. Model documentation report: Commercial Sector Demand Module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-02-01

    This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Commercial Sector Demand Module. The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated through the synthesis and scenario development based on these components. This report serves three purposes. First, it is a reference document providing a detailed description for model analysts, users, and the public. Second, this report meets the legal requirement of the Energy Information Administration (EIA) to provide adequate documentation in support of its statistical and forecast reports (Public Law 93-275, section 57(b)(1)). Third, it facilitates continuity in model development by providing documentation from which energy analysts can undertake model enhancements, data updates, and parameter refinements as future projects.

  12. Modelling of structural effects on chemical reactions in turbulent flows

    Energy Technology Data Exchange (ETDEWEB)

    Gammelsaeter, H.R.

    1997-12-31

    Turbulence-chemistry interactions are analysed using algebraic moment closure for the chemical reaction term. The coupling between turbulence and chemical length and time scales generate a complex interaction process. This interaction process is called structural effects in this work. The structural effects are shown to take place on all scales between the largest scale of turbulence and the scales of the molecular motions. The set of equations describing turbulent correlations involved in turbulent reacting flows are derived. Interactions are shown schematically using interaction charts. Algebraic equations for the turbulent correlations in the reaction rate are given using the interaction charts to include the most significant couplings. In the frame of fundamental combustion physics, the structural effects appearing on the small scales of turbulence are proposed modelled using a discrete spectrum of turbulent scales. The well-known problem of averaging the Arrhenius law, the specific reaction rate, is proposed solved using a presumed single variable probability density function and a sub scale model for the reaction volume. Although some uncertainties are expected, the principles are addressed. Fast chemistry modelling is shown to be consistent in the frame of algebraic moment closure when the turbulence-chemistry interaction is accounted for in the turbulent diffusion. The modelling proposed in this thesis is compared with experimental data for an laboratory methane flame and advanced probability density function modelling. The results show promising features. Finally it is shown a comparison with full scale measurements for an industrial burner. All features of the burner are captured with the model. 41 refs., 33 figs.

  13. Gas-grain chemical modeling of dynamical dark cloud environments

    Science.gov (United States)

    Garrod, R.; Herbst, E.

    Whilst many dark cloud chemical models exist, the vast majority deal exclusively with the gas phase component, or merely approximate the dust grain surface chemistry by fixing accretion rates to produce grain mantle abundances in line with expected values. However, surface chemistry is increasingly being invoked as a solution to the problems of gas phase-only models; methanol production in dark clouds may be a case in point. The Ohio State University gas-grain code has been used for some years to model explicitly the reactions of grain surface-based species, to produce fully time-dependent coupled gas and grain chemistries. This has allowed consideration to be given to the physical processes which occur on dust grain surfaces, under physical conditions appropriate to the interstellar medium, and how these impact on gas phase abundances. Previously the OSU code has been restricted to static dark clouds. This static case has been studied in many publications. We now introduce dynamics to the model, allowing for time-and depth-dependent density and visual extinction changes, as well as moderate temperature variations. The completion of the model to become a multi-point dynamical chemical code is particularly pertinent in the light of recent observational evidence of small-scale density structure in the ISM. Hence, we apply the code to a number of physical situations including: pre-stellar core collapse, hot cores, and transient dark cloud cores. We also introduce mechanisms for gas phase molecular self-shielding so that photodissociation regions may be modeled with this comprehensive approach.

  14. Computer modeling and software development for unsteady chemical technological systems

    Directory of Open Access Journals (Sweden)

    Dolganov Igor

    2016-01-01

    Full Text Available The paper deals with mathematical modeling in transient conditions to create a computer system that can reflect the behavior of real industrial plants. Such systems can respond to complex and pressing questions about the stability of the industrial facilities and the time spent on transients passing through the unstable regimes. In addition, such systems have a kind of intelligence and predictive ability, as they consider partial integral and differential systems of equations that are based on physical and chemical nature of the processes occurring in devices of technological systems.

  15. Chemical kinetics and combustion modelling with CFX 4

    Energy Technology Data Exchange (ETDEWEB)

    Stopford, P. [AEA Technology, Computational Fluid Dynamics Services Harwell, Oxfordshire (United Kingdom)

    1997-12-31

    The presentation describes some recent developments in combustion and kinetics models used in the CFX software of AEA Technology. Three topics are highlighted: the development of coupled solvers in a traditional `SIMPLE`-based CFD code, the use of detailed chemical kinetics mechanism via `look-up` tables and the application of CFD to large-scale multi-burner combustion plant. The aim is identify those physical approximations and numerical methods that are likely to be most useful in the future and those areas where further developments are required. (author) 6 refs.

  16. Model documentation: Renewable Fuels Module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    1994-04-01

    This report documents the objectives, analytical approach, and design of the National Energy Modeling System (NEMS) Renewable Fuels Module (RFM) as it related to the production of the 1994 Annual Energy Outlook (AEO94) forecasts. The report catalogues and describes modeling assumptions, computational methodologies, data inputs, and parameter estimation techniques. A number of offline analyses used in lieu of RFM modeling components are also described. This documentation report serves two purposes. First, it is a reference document for model analysts, model users, and the public interested in the construction and application of the RFM. Second, it meets the legal requirement of the Energy Information Administration (EIA) to provide adequate documentation in support of its models. The RFM consists of six analytical submodules that represent each of the major renewable energy resources -- wood, municipal solid waste (MSW), solar energy, wind energy, geothermal energy, and alcohol fuels. Of these six, four are documented in the following chapters: municipal solid waste, wind, solar and biofuels. Geothermal and wood are not currently working components of NEMS. The purpose of the RFM is to define the technological and cost characteristics of renewable energy technologies, and to pass these characteristics to other NEMS modules for the determination of mid-term forecasted renewable energy demand.

  17. Chemical transport model simulations of organic aerosol in southern California: model evaluation and gasoline and diesel source contributions

    Science.gov (United States)

    Jathar, Shantanu H.; Woody, Matthew; Pye, Havala O. T.; Baker, Kirk R.; Robinson, Allen L.

    2017-03-01

    Gasoline- and diesel-fueled engines are ubiquitous sources of air pollution in urban environments. They emit both primary particulate matter and precursor gases that react to form secondary particulate matter in the atmosphere. In this work, we updated the organic aerosol module and organic emissions inventory of a three-dimensional chemical transport model, the Community Multiscale Air Quality Model (CMAQ), using recent, experimentally derived inputs and parameterizations for mobile sources. The updated model included a revised volatile organic compound (VOC) speciation for mobile sources and secondary organic aerosol (SOA) formation from unspeciated intermediate volatility organic compounds (IVOCs). The updated model was used to simulate air quality in southern California during May and June 2010, when the California Research at the Nexus of Air Quality and Climate Change (CalNex) study was conducted. Compared to the Traditional version of CMAQ, which is commonly used for regulatory applications, the updated model did not significantly alter the predicted organic aerosol (OA) mass concentrations but did substantially improve predictions of OA sources and composition (e.g., POA-SOA split), as well as ambient IVOC concentrations. The updated model, despite substantial differences in emissions and chemistry, performed similar to a recently released research version of CMAQ (Woody et al., 2016) that did not include the updated VOC and IVOC emissions and SOA data. Mobile sources were predicted to contribute 30-40 % of the OA in southern California (half of which was SOA), making mobile sources the single largest source contributor to OA in southern California. The remainder of the OA was attributed to non-mobile anthropogenic sources (e.g., cooking, biomass burning) with biogenic sources contributing to less than 5 % to the total OA. Gasoline sources were predicted to contribute about 13 times more OA than diesel sources; this difference was driven by differences in

  18. Do hormone-modulating chemicals impact on reproduction and development of wild amphibians?

    Science.gov (United States)

    Orton, Frances; Tyler, Charles R

    2015-11-01

    Globally, amphibians are undergoing a precipitous decline. At the last estimate in 2004, 32% of the approximately 6000 species were threatened with extinction and 43% were experiencing significant declines. These declines have been linked with a wide range of environmental pressures from habitat loss to climate change, disease and pollution. This review evaluates the evidence that endocrine-disrupting contaminants (EDCs) - pollutants that affect hormone systems - are impacting on wild amphibians and contributing to population declines. The review is limited to anurans (frogs and toads) as data for effects of EDCs on wild urodeles (salamanders, newts) or caecilians (limbless amphibians) are extremely limited. Evidence from laboratory studies has shown that a wide range of chemicals have the ability to alter hormone systems and affect reproductive development and function in anurans, but for the most part only at concentrations exceeding those normally found in natural environments. Exceptions can be found for exposures to the herbicide atrazine and polychlorinated biphenyls in leopard frogs (Rana pipiens) and perchlorate in African clawed frogs (Xenopus laevis). These contaminants induce feminising effects on the male gonads (including 'intersex' - oocytes within testes) at concentrations measured in some aquatic environments. The most extensive data for effects of an EDC in wild amphibian populations are for feminising effects of atrazine on male gonad development in regions across the USA. Even where strong evidence has been provided for feminising effects of EDCs, however, the possible impact of these effects on fertility and breeding outcome has not been established, making inference for effects on populations difficult. Laboratory studies have shown that various chemicals, including perchlorate, polychlorinated biphenyls and bromodiphenylethers, also act as endocrine disrupters through interfering with thyroid-dependent processes that are fundamental for

  19. Application Evaluation of Air-Sparging and Aerobic Bioremediation in PAM(Physical Aquifer Model) with Advanced and Integrated Module

    Science.gov (United States)

    Hong, U.; Ko, J.; Park, S.; Kim, Y.; Kwon, S.; Ha, J.; Lim, J.; Han, K.

    2010-12-01

    It is generally difficult for a single process to remediate contaminated soil and groundwater contaminated with various organic compounds such as total petroleum hydrocarbon (TPH), benzene, toluene, ethylbenzene, xylene (BTEX), chlorinated aliphatic hydrocarbons (CAHs) because those contaminants show different chemical properties in two phases (e.g. soil and groundwater). Therefore, it is necessary to design an in-situ remediation system which can remove various contaminants simultaneously. For the purpose, we constructed integrated well module which can apply several remediation process such as air sparging, soil vapor extraction, and bioventing. The advanced integrated module consisted of three main parts such as head, body, and end cap. First of all, head part has three 3.6-cm-diameter stainless lines and can simultaneously inject air or extract NAPL, respectively. Secondly, body part has two 10-cm-height screen intervals with 100-mesh stainless inserts for unsaturated and smear zone. Lastly, we constructed three different sizes of end caps for injection and extraction from a saturated zone. We assumed that the integrated module can play bioremediation, air sparging, cometabolic sparging, chemical oxidation. In this study, we examined application of air sparing and aerobic bioremediation of toluene in Physical Aquifer Model (PAM) with an integrated well module. During air sparging experiments, toluene concentration decreased by injection of air. In addition, we accomplished bioremediation experiment to evaluate removal of toluene by indigenous microbes in PAM with continuous air injection. From the two experiments result, we confirmed that air sparging and aerobic bioremediation processes can be simultaneously carried out by an intergrated well module.

  20. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  1. Integration Strategies for Efficient Multizone Chemical Kinetics Models

    Energy Technology Data Exchange (ETDEWEB)

    McNenly, M J; Havstad, M A; Aceves, S M; Pitz, W J

    2009-10-15

    Three integration strategies are developed and tested for the stiff, ordinary differential equation (ODE) integrators used to solve the fully coupled multizone chemical kinetics model. Two of the strategies tested are found to provide more than an order of magnitude of improvement over the original, basic level of usage for the stiff ODE solver. One of the faster strategies uses a decoupled, or segregated, multizone model to generate an approximate Jacobian. This approach yields a 35-fold reduction in the computational cost for a 20 zone model. Using the same approximate Jacobian as a preconditioner for an iterative Krylov-type linear system solver, the second improved strategy achieves a 75-fold reduction in the computational cost for a 20 zone model. The faster strategies achieve their cost savings with no significant loss of accuracy. The pressure, temperature and major species mass fractions agree with the solution from the original integration approach to within six significant digits; and the radical mass fractions agree with the original solution to within four significant digits. The faster strategies effectively change the cost scaling of the multizone model from cubic to quadratic, with respect to the number of zones. As a consequence of the improved scaling, the 40 zone model offers more than a 250-fold cost savings over the basic calculation.

  2. Model developer`s appendix to the model documentation report: NEMS macroeconomic activity module

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1994-07-15

    The NEMS Macroeconomic Activity Module (MAM) tested here was used to generate the Annual Energy Outlook 1994 (AEO94). MAM is a response surface model, not a structural model, composed of three submodules: the National Submodule, the Interindustry Submodule, and the Regional Submodule. Contents of this report are as follows: properties of the mathematical solution; NEMS MAM empirical basis; and scenario analysis. Scenario analysis covers: expectations for scenario analysis; historical world oil price scenario; AEO94 high world oil price scenario; AEO94 low world oil price scenario; and immediate increase world oil price scenario.

  3. Numerical simulation of CO2 separation from gas mixtures in membrane modules: Effect of chemical absorbent

    Directory of Open Access Journals (Sweden)

    Seyed Mohammad Reza Razavi

    2016-01-01

    Full Text Available In this study, a mathematical model is proposed for prediction of CO2 absorption from N2/CO2 mixture by potassium threonate in a hollow-fiber membrane contactor (HFMC. CFD technique using numerical method of finite element was applied to solve the governing equations of model. Effect of different factors on CO2 absorption was analyzed and for investigation of absorbent type effect, functioning of potassium threonate was compared with diethanolamine (DEA. Axial and radial diffusion can be described with the two dimensional model established in this work. The obtained simulation results were compared with the reported experimental data to ensure accuracy of the model predictions. Comparison of model results with experimental data revealed that the developed model can well predict CO2 capture by potassium threonate in HFMCs. Increment of absorbent flow rate and concentration eventuate in enhancement of CO2 absorption. On the other hand, capture of CO2 will be reduced with increment of gas flow rate. According to the model results, potassium threonate can be considered as a more efficient absorbent as compared with DEA.

  4. Thermal Impedance Model of High Power IGBT Modules Considering Heat Coupling Effects

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad; Ma, Ke; Blaabjerg, Frede

    2014-01-01

    Thermal loading of Insulated Gate Bipolar Transistor (IGBT) modules is important for the reliability performance of power electronic systems, thus the thermal information of critical points inside module like junction temperature must be accurately modeled and predicted. Usually in the existing...... thermal models, only the self-heating effects of the chips are taken into account, while the thermal coupling effects among chips are less considered. This could result in inaccurate temperature estimation, especially in the high power IGBT modules where the chips are allocated closely to each other...... with large amount of heat generated. In this paper, both the self-heating and heat-coupling effects in the of IGBT module are investigated based on Finite Element Method (FEM) simulation, a new thermal impedance model is thereby proposed to better describe the temperature distribution inside IGBT modules...

  5. Chemical and Physical Approaches to the Modulation of the Electronic Structure, Conductivities and Optical Properties of SWNT Thin Films

    Science.gov (United States)

    Moser, Matthew Lee

    Since their discovery two decades ago, single walled carbon nanotubes (SWNT) have created an expansion of scientific interest that continues to grow to this day. This is due to a good balance between presence of bandgap, chemical reactivity and electrical conductivity. By interconnection of the individual nanotubes or modulation of the SWNT's electronic states, electronic devices made with thin films can become candidates for next generation electronics in areas such as memory devices, spintronics, energy storage devices and optoelectronics. My thesis focuses on the modulation of the electronic structure, optical properties and transport characteristics of single walled carbon nanotube films and their application in electronic and optoelectronic devices. Individual SWNTs have exceptional electronic properties but are difficult to manipulate for use in electronic devices. Alternatively, devices utilize SWNTs in thin films. SWNT thin films, however, may lose some of the properties due to Schottky barriers and electron hoping between metal-nanotube junctions and individual nanotubes within the film, respectively. Until recently, there has been no known route to preserve both conjugation and electrical properties. Prior attempts using covalent chemical functionalization led to re-hybridization of sp2 carbon centers to sp3, which introduces defects into the material and results in a decrease of electron mobility. As was discovered in Haddon Research group, depositing Group VI transition metals via atomic vapor deposition into SWNT films results in formation of bis-hexahapto covalent bonds. This (eta6-SWNT) Metal (eta6-SWNT) type of bonding was found to interconnect the delocalized systems without inducing structural re-hybridization and results in a decrease of the thin films electrical resistance. Recently, with the assistance of electron beam deposition, we deposited atomic metal vapor of various lanthanide metals on the SWNT thin films with the idea that they would

  6. Mass transport measurements and modeling for chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

    Starr, T.L.; Chiang, D.Y.; Fiadzo, O.G.; Hablutzel, N. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Engineering

    1997-12-01

    This project involves experimental and modeling investigation of densification behavior and mass transport in fiber preforms and partially densified composites, and application of these results to chemical vapor infiltration (CVI) process modeling. This supports work on-going at ORNL in process development for fabrication of ceramic matrix composite (CMC) tubes. Tube-shaped composite preforms are fabricated at ORNL with Nextel{trademark} 312 fiber (3M Corporation, St. Paul, MN) by placing and compressing several layers of braided sleeve on a tubular mandrel. In terms of fiber architecture these preforms are significantly different than those made previously with Nicalon{trademark} fiber (Nippon Carbon Corp., Tokyo, Japan) square weave cloth. The authors have made microstructure and permeability measurements on several of these preforms and a few partially densified composites so as to better understand their densification behavior during CVI.

  7. High Temperature Chemical Kinetic Combustion Modeling of Lightly Methylated Alkanes

    Energy Technology Data Exchange (ETDEWEB)

    Sarathy, S M; Westbrook, C K; Pitz, W J; Mehl, M

    2011-03-01

    Conventional petroleum jet and diesel fuels, as well as alternative Fischer-Tropsch (FT) fuels and hydrotreated renewable jet (HRJ) fuels, contain high molecular weight lightly branched alkanes (i.e., methylalkanes) and straight chain alkanes (n-alkanes). Improving the combustion of these fuels in practical applications requires a fundamental understanding of large hydrocarbon combustion chemistry. This research project presents a detailed high temperature chemical kinetic mechanism for n-octane and three lightly branched isomers octane (i.e., 2-methylheptane, 3-methylheptane, and 2,5-dimethylhexane). The model is validated against experimental data from a variety of fundamental combustion devices. This new model is used to show how the location and number of methyl branches affects fuel reactivity including laminar flame speed and species formation.

  8. Chempy: A flexible chemical evolution model for abundance fitting. Do the Sun's abundances alone constrain chemical evolution models?

    Science.gov (United States)

    Rybizki, Jan; Just, Andreas; Rix, Hans-Walter

    2017-09-01

    Elemental abundances of stars are the result of the complex enrichment history of their galaxy. Interpretation of observed abundances requires flexible modeling tools to explore and quantify the information about Galactic chemical evolution (GCE) stored in such data. Here we present Chempy, a newly developed code for GCE modeling, representing a parametrized open one-zone model within a Bayesian framework. A Chempy model is specified by a set of five to ten parameters that describe the effective galaxy evolution along with the stellar and star-formation physics: for example, the star-formation history (SFH), the feedback efficiency, the stellar initial mass function (IMF), and the incidence of supernova of type Ia (SN Ia). Unlike established approaches, Chempy can sample the posterior probability distribution in the full model parameter space and test data-model matches for different nucleosynthetic yield sets. It is essentially a chemical evolution fitting tool. We straightforwardly extend Chempy to a multi-zone scheme. As an illustrative application, we show that interesting parameter constraints result from only the ages and elemental abundances of the Sun, Arcturus, and the present-day interstellar medium (ISM). For the first time, we use such information to infer the IMF parameter via GCE modeling, where we properly marginalize over nuisance parameters and account for different yield sets. We find that 11.6+ 2.1-1.6% of the IMF explodes as core-collapse supernova (CC-SN), compatible with Salpeter (1955, ApJ, 121, 161). We also constrain the incidence of SN Ia per 103M⊙ to 0.5-1.4. At the same time, this Chempy application shows persistent discrepancies between predicted and observed abundances for some elements, irrespective of the chosen yield set. These cannot be remedied by any variations of Chempy's parameters and could be an indication of missing nucleosynthetic channels. Chempy could be a powerful tool to confront predictions from stellar

  9. Model for modulated and chaotic waves in zero-Prandtl-number ...

    Indian Academy of Sciences (India)

    convective flow at the onset is quasiperiodic is not studied before. We present here the study of the role of external modulation on the quasiperiodic waves in the model of zero-Prandtl-number convection with rotation. We consider the effect of modulation of two parameters separately: first, the time-periodic rotation about a.

  10. Chemical degradation of fluorosulfonamide fuel cell membrane polymer model compounds

    Science.gov (United States)

    Alsheheri, Jamela M.; Ghassemi, Hossein; Schiraldi, David A.

    2014-12-01

    The durability of a polymer electrolyte fuel cell membrane, along with high proton conductivity and mechanical performance is critical to the success of these energy conversion devices. Extending our work in perfluorinated membrane stability, aromatic trifluoromethyl sulfonamide model compounds were prepared, and their oxidative degradation was examined. The chemical structures for the models were based on mono-, di- and tri-perfluorinated sulfonamide modified phenyl rings. Durability of the model compounds was evaluated by exposure to hydroxyl radicals generated using Fenton reagent and UV irradiation of hydrogen peroxide. LC-MS results for the mono-substituted model compound indicate greater stability to radical oxidation than the di-substituted species; loss of perfluorinated fonamide side chains appears to be an important pathway, along with dimerization and aromatic ring hydroxylation. The tri-substituted model compound also shows loss of side chains, with the mono-substituted compound being a major oxidation product, along with a limited amount of hydroxylation and dimerization of the starting material.

  11. User's Manual for Data for Validating Models for PV Module Performance

    Energy Technology Data Exchange (ETDEWEB)

    Marion, W.; Anderberg, A.; Deline, C.; Glick, S.; Muller, M.; Perrin, G.; Rodriguez, J.; Rummel, S.; Terwilliger, K.; Silverman, T. J.

    2014-04-01

    This user's manual describes performance data measured for flat-plate photovoltaic (PV) modules installed in Cocoa, Florida, Eugene, Oregon, and Golden, Colorado. The data include PV module current-voltage curves and associated meteorological data for approximately one-year periods. These publicly available data are intended to facilitate the validation of existing models for predicting the performance of PV modules, and for the development of new and improved models. For comparing different modeling approaches, using these public data will provide transparency and more meaningful comparisons of the relative benefits.

  12. A multiobjective module-order model for software quality enhancement

    NARCIS (Netherlands)

    Khoshgoftaar, TM; Liu, Y; Seliya, N

    2004-01-01

    The knowledge, prior to system operations, of which program modules are problematic is valuable to a software quality assurance team, especially when there is a constraint on software quality enhancement resources. A cost-effective approach for allocating such resources is to obtain a prediction in

  13. Demazure modules and vertex models the affine sl(2) case

    CERN Document Server

    Foda, O E; Okado, M; Foda, Omar; Misra, Kailash C; Okado, Masato

    1996-01-01

    We characterize, in the case of affine sl(2), the crystal base of the Demazure module E_w(\\La) in terms of extended Young diagrams or paths for any dominant integral weight \\La and Weyl group element w. Its character is evaluated via two expressions, 'bosonic' and 'fermionic'.

  14. Ultraviolet-light-driven doping modulation in chemical vapor deposition grown graphene.

    Science.gov (United States)

    Iqbal, M Z; Iqbal, M W; Khan, M F; Eom, Jonghwa

    2015-08-28

    The tuning of charge carrier density of graphene is an essential factor to achieve the integration of high-efficiency electronic and optoelectronic devices. We demonstrate the reversible doping in graphene using deep ultraviolet (UV) irradiation and treatment with O2 and N2 gases. The Dirac point shift towards a positive gate voltage of chemical vapor deposition grown graphene field-effect transistors confirms the p-type doping, which is observed under UV irradiation and treatment with O2 gas, while it restores its pristine state after treatment with N2 gas under UV irradiation. The emergence of an additional peak in the X-ray photoelectron spectra during UV irradiation and treatment with O2 gas represents the oxidation of graphene, and the elimination of this peak during UV irradiation and treatment with N2 gas reveals the restoration of graphene in its pristine state. The shift in the G and 2D bands in Raman spectra towards higher and then lower wavenumber also suggests p-type doping and then reversible doping in graphene. The controlled doping and its reversibility in large area grown graphene offer a new vision for electronic applications.

  15. Model documentation report: Residential sector demand module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-03-01

    This report documents the objectives, analytical approach, and development of the National Energy Modeling System (NEMS) Residential Sector Demand Module. The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, and FORTRAN source code. This document serves three purposes. First, it is a reference document providing a detailed description for energy analysts, other users, and the public. Second, this report meets the legal requirement of the Energy Information Administration (EIA) to provide adequate documentation in support of its statistical and forecast reports according to Public Law 93-275, section 57(b)(1). Third, it facilitates continuity in model development by providing documentation from which energy analysts can undertake model enhancements, data updates, and parameter refinements.

  16. Model documentation report: Residential sector demand module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-01-01

    This report documents the objectives, analytical approach, and development of the National Energy Modeling System (NEMS) Residential Sector Demand Module. The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, and FORTRAN source code. This document serves three purposes. First, it is a reference document that provides a detailed description for energy analysts, other users, and the public. Second, this report meets the legal requirement of the Energy Information Administration (EIA) to provide adequate documentation in support of its statistical and forecast reports according to Public Law 93-275, section 57(b)(1). Third, it facilitates continuity in model development by providing documentation from which energy analysts can undertake model enhancements, data updates, and parameter refinements.

  17. Effects of Transient Perturbations in Physical Erosion Rates on Modeled Chemical Erosion Rates

    Science.gov (United States)

    Ferrier, K.; West, N.

    2016-12-01

    Chemical erosion of regolith plays a central role in feedbacks between the topographic evolution of hillslopes, the supply of nutrients to soils and streams, and the global carbon cycle. Theory and experiments suggest one of the strongest controls on chemical erosion rates (W) should be physical erosion rates (E), which affects W by removing weathered material from the regolith and modulating rates of fresh mineral supply to the regolith. Measured relationships between W and E vary substantially around the globe, with some sites exhibiting positive relationships between W and E, some exhibiting negative relationships, and others exhibiting no significant trend. Here we use a numerical model for mineralogy in a 1-D regolith column to show that a similarly wide variety of W-E relationships can be generated by transient perturbations in E. The variety of modeled relationships between W and E during transients ultimately results from the lag in modeled changes in W behind imposed changes in E. We show that this lag time increases linearly with a characteristic regolith production time and decreases with a characteristic mineral dissolution time. As a consequence of the lag, a hysteresis develops in plots of W versus E during transients in E, which results in a positive relationship between W and E over some periods of time, a flat relationship at other times, and a negative relationship at other times. This suggests that a variety of relationships between W and E can be generated by a single perturbation in E, even in the absence of changes in other factors that may affect W, such as climate, biota, or lithology. To the extent that this reflects the behavior of chemical erosion rates in nature, these results may aid interpretation of measurements of W and E based on regolith geochemistry or fluxes of fluvial sediment and solutes.

  18. Chemical composition modulates the adverse effects of particles on the mucociliary epithelium

    Directory of Open Access Journals (Sweden)

    Regiani Carvalho-Oliveira

    2015-10-01

    Full Text Available OBJECTIVE:We compared the adverse effects of two types of real ambient particles; i.e., total suspended particles from an electrostatic precipitator of a steel mill and fine air particles from an urban ambient particulate matter of 2.5 µm, on mucociliary clearance.METHOD:Mucociliary function was quantified by mucociliary transport, ciliary beating frequency and the amount of acid and neutral mucous in epithelial cells through morphometry of frog palate preparations. The palates were immersed in one of the following solutions: total suspended particles (0.1 mg/mL, particulate matter 2.5 µm 0.1 mg/mL (PM0.1 or 3.0 mg/mL (PM3.0 and amphibian Ringer’s solution (control. Particle chemical compositions were determined by X-ray fluorescence and gas chromatography/mass spectrometry.RESULTS:Exposure to total suspended particles and PM3.0 decreased mucociliary transport. Ciliary beating frequency was diminished by total suspended particles at all times during exposure, while particulate matter of 2.5 µm did not elicit changes. Particulate matter of 2.5 µm reduced epithelial mucous and epithelium thickness, while total suspended particles behaved similarly to the control group. Total suspended particles exhibited a predominance of Fe and no organic compounds, while the particulate matter 2.5 µm contained predominant amounts of S, Fe, Si and, to a lesser extent, Cu, Ni, V, Zn and organic compounds.CONCLUSION:Our results showed that different compositions of particles induced different airway epithelial responses, emphasizing that knowledge of their individual characteristics may help to establish policies aimed at controlling air pollution.

  19. Photo-chemical transport modelling of tropospheric ozone: A review

    Science.gov (United States)

    Sharma, Sumit; Sharma, Prateek; Khare, Mukesh

    2017-06-01

    Ground level ozone (GLO), a secondary pollutant having adverse impact on human health, ecology, and agricultural productivity, apart from being a major contributor to global warming, has been a subject matter of several studies. In order to identify appropriate strategies to control GLO levels, accurate assessment and prediction is essential, for which elaborate simulation and modelling is required. Several studies have been undertaken in the past to simulate GLO levels at different scales and for various applications. It is important to evaluate these studies, widely spread over in literature. This paper aims to critically review various studies that have been undertaken, especially in the past 15 years (2000-15) to model GLO. The review has been done of the studies that range over different spatial scales - urban to regional and continental to global. It also includes a review of performance evaluation and sensitivity analysis of photo-chemical transport models in order to assess the extent of application of these models and their predictive capability. The review indicates following major findings: (a) models tend to over-estimate the night-time GLO concentrations due to limited titration of GLO with NO within the model; (b) dominance of contribution from far-off regional sources to average ozone concentration in the urban region and higher contribution of local sources during days of high ozone episodes; requiring strategies for controlling precursor emissions at both regional and local scales; (c) greater influence of NOx over VOC in export of ozone from urban regions due to shifting of urban plumes from VOC-sensitive regime to NOx-sensitive as they move out from city centres to neighbouring rural regions; (d) models with finer resolution inputs perform better to a certain extent, however, further improvement in resolutions (beyond 10 km) did not show improvement always; (e) future projections show an increase in GLO concentrations mainly due to rise in

  20. A microscopic model for chemically-powered Janus motors.

    Science.gov (United States)

    Huang, Mu-Jie; Schofield, Jeremy; Kapral, Raymond

    2016-07-07

    Very small synthetic motors that make use of chemical reactions to propel themselves in solution hold promise for new applications in the development of new materials, science and medicine. The prospect of such potential applications, along with the fact that systems with many motors or active elements display interesting cooperative phenomena of fundamental interest, has made the study of synthetic motors an active research area. Janus motors, comprising catalytic and noncatalytic hemispheres, figure prominently in experimental and theoretical studies of these systems. While continuum models of Janus motor systems are often used to describe motor dynamics, microscopic models that are able to account for intermolecular interactions, many-body concentration gradients, fluid flows and thermal fluctuations provide a way to explore the dynamical behavior of these complex out-of-equilibrium systems that does not rely on approximations that are often made in continuum theories. The analysis of microscopic models from first principles provides a foundation from which the range of validity and limitations of approximate theories of the dynamics may be assessed. In this paper, a microscopic model for the diffusiophoretic propulsion of Janus motors, where motor interactions with the environment occur only through hard collisions, is constructed, analyzed and compared to theoretical predictions. Microscopic simulations of both single-motor and many-motor systems are carried out to illustrate the results.

  1. Developmental Neurotoxicity of Perfluorinated Chemicals Modeled in Vitro

    Science.gov (United States)

    Slotkin, Theodore A.; MacKillop, Emiko A.; Melnick, Ronald L.; Thayer, Kristina A.; Seidler, Frederic J.

    2008-01-01

    Background The widespread detection of perfluoroalkyl acids and their derivatives in wildlife and humans, and their entry into the immature brain, raise increasing concern about whether these agents might be developmental neurotoxicants. Objectives We evaluated perfluorooctane sulfonate (PFOS), perfluorooctanoic acid (PFOA), perfluorooctane sulfonamide (PFOSA), and perfluorobutane sulfonate (PFBS) in undifferentiated and differentiating PC12 cells, a neuronotypic line used to characterize neurotoxicity. Methods We assessed inhibition of DNA synthesis, deficits in cell numbers and growth, oxidative stress, reduced cell viability, and shifts in differentiation toward or away from the dopamine (DA) and acetylcholine (ACh) neurotransmitter phenotypes. Results In general, the rank order of adverse effects was PFOSA > PFOS > PFBS ≈ PFOA. However, superimposed on this scheme, the various agents differed in their underlying mechanisms and specific outcomes. Notably, PFOS promoted differentiation into the ACh phenotype at the expense of the DA phenotype, PFBS suppressed differentiation of both phenotypes, PFOSA enhanced differentiation of both, and PFOA had little or no effect on phenotypic specification. Conclusions These findings indicate that all perfluorinated chemicals are not the same in their impact on neurodevelopment and that it is unlikely that there is one simple, shared mechanism by which they all produce their effects. Our results reinforce the potential for in vitro models to aid in the rapid and cost-effective screening for comparative effects among different chemicals in the same class and in relation to known developmental neurotoxicants. PMID:18560525

  2. The chemical energy unit partial oxidation reactor operation simulation modeling

    Science.gov (United States)

    Mrakin, A. N.; Selivanov, A. A.; Batrakov, P. A.; Sotnikov, D. G.

    2018-01-01

    The chemical energy unit scheme for synthesis gas, electric and heat energy production which is possible to be used both for the chemical industry on-site facilities and under field conditions is represented in the paper. The partial oxidation reactor gasification process mathematical model is described and reaction products composition and temperature determining algorithm flow diagram is shown. The developed software product verification showed good convergence of the experimental values and calculations according to the other programmes: the temperature determining relative discrepancy amounted from 4 to 5 %, while the absolute composition discrepancy ranged from 1 to 3%. The synthesis gas composition was found out practically not to depend on the supplied into the partial oxidation reactor (POR) water vapour enthalpy and compressor air pressure increase ratio. Moreover, air consumption coefficient α increase from 0.7 to 0.9 was found out to decrease synthesis gas target components (carbon and hydrogen oxides) specific yield by nearly 2 times and synthesis gas target components required ratio was revealed to be seen in the water vapour specific consumption area (from 5 to 6 kg/kg of fuel).

  3. Organic bioelectronics for electronic-to-chemical translation in modulation of neuronal signaling and machine-to-brain interfacing.

    Science.gov (United States)

    Larsson, Karin C; Kjäll, Peter; Richter-Dahlfors, Agneta

    2013-09-01

    A major challenge when creating interfaces for the nervous system is to translate between the signal carriers of the nervous system (ions and neurotransmitters) and those of conventional electronics (electrons). Organic conjugated polymers represent a unique class of materials that utilizes both electrons and ions as charge carriers. Based on these materials, we have established a series of novel communication interfaces between electronic components and biological systems. The organic electronic ion pump (OEIP) presented in this review is made of the polymer-polyelectrolyte system poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS). The OEIP translates electronic signals into electrophoretic migration of ions and neurotransmitters. We demonstrate how spatio-temporally controlled delivery of ions and neurotransmitters can be used to modulate intracellular Ca(2+) signaling in neuronal cells in the absence of convective disturbances. The electronic control of delivery enables strict control of dynamic parameters, such as amplitude and frequency of Ca(2+) responses, and can be used to generate temporal patterns mimicking naturally occurring Ca(2+) oscillations. To enable further control of the ionic signals we developed the electrophoretic chemical transistor, an analog of the traditional transistor used to amplify and/or switch electronic signals. Finally, we demonstrate the use of the OEIP in a new "machine-to-brain" interface by modulating brainstem responses in vivo. This review highlights the potential of communication interfaces based on conjugated polymers in generating complex, high-resolution, signal patterns to control cell physiology. We foresee widespread applications for these devices in biomedical research and in future medical devices within multiple therapeutic areas. This article is part of a Special Issue entitled Organic Bioelectronics-Novel Applications in Biomedicine. Copyright © 2012 Elsevier B.V. All rights reserved.

  4. Integration into Big Data: First Steps to Support Reuse of Comprehensive Toxicity Model Modules (SOT)

    Science.gov (United States)

    Data surrounding the needs of human disease and toxicity modeling are largely siloed limiting the ability to extend and reuse modules across knowledge domains. Using an infrastructure that supports integration across knowledge domains (animal toxicology, high-throughput screening...

  5. Reduced Models in Chemical Kinetics via Nonlinear Data-Mining

    Directory of Open Access Journals (Sweden)

    Eliodoro Chiavazzo

    2014-01-01

    Full Text Available The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result, reactive flow solvers with detailed chemistry often become intractable even for large clusters of CPUs, especially when dealing with direct numerical simulation (DNS of turbulent combustion problems. This has motivated the development of several techniques for reducing the complexity of such kinetics models, where, eventually, only a few variables are considered in the development of the simplified model. Unfortunately, no generally applicable a priori recipe for selecting suitable parameterizations of the reduced model is available, and the choice of slow variables often relies upon intuition and experience. We present an automated approach to this task, consisting of three main steps. First, the low dimensional manifold of slow motions is (approximately sampled by brief simulations of the detailed model, starting from a rich enough ensemble of admissible initial conditions. Second, a global parametrization of the manifold is obtained through the Diffusion Map (DMAP approach, which has recently emerged as a powerful tool in data analysis/machine learning. Finally, a simplified model is constructed and solved on the fly in terms of the above reduced (slow variables. Clearly, closing this latter model requires nontrivial interpolation calculations, enabling restriction (mapping from the full ambient space to the reduced one and lifting (mapping from the reduced space to the ambient one. This is a key step in our approach, and a variety of interpolation schemes are reported and compared. The scope of the proposed procedure is presented and discussed by means of an illustrative combustion example.

  6. Psychophysiological study of arousal modulation model of music

    OpenAIRE

    岩城,達也; 林, 光緒; 堀, 忠雄

    1994-01-01

    Music is known to have both stimulatory and sedative effects. We investigated whether music modulated the arousal level. EEGs, EOG, SPR, plethysmograph, and skin temperature were recorded on 14 students (mean=22.1 yrs) during sessions of (1) baseline (pre-rest), (2) preparations of arousal (task or rest), (3) music (stimulative or calm), (4) after-effects (post-rest). Seven subjects, who were assigned to the high arousal group were preparatively increased their arousal level by the cognitive ...

  7. Development of the Grid-Independent GEOS-Chem Module and its deployment in the GEOS-5 General Circulation Model

    Science.gov (United States)

    Long, M. S.; Yantosca, R. M.; Nielsen, J. E.; da Silva, A.; Pawson, S.; Keller, C. A.; Sulprizio, M.; Jacob, D. J.

    2013-12-01

    The Harvard University GEOS-Chem 3-D chemical transport model simulates atmospheric composition - including tropospheric oxidants, primary and secondary aerosols, carbon gases, mercury, and others - driven by NASA's Goddard Earth Observing System (GEOS) assimilated meteorological data. A collaborative project between Harvard University and NASA's Global Modeling and Assimilation Office (GMAO) is focused on redesigning GEOS-Chem's core program structure to meet requirements of the Earth System Modeling Framework (ESMF). This new module, the Grid-Independent GEOS-Chem (GIGC), is capable of operating on an arbitrary horizontal geophysical grid, and has been embedded as the tropospheric chemistry component in GEOS-5, which is an HPC-capable Earth System Model. The primary goals of the GIGC are (1) the use of the GEOS-Chem inside the GEOS-5 Data Assimilation System, for multi-constituent chemical data assimilation of satellite observations (including tropospheric ozone, CO, and NO2); and (2) studies of fully-coupled atmospheric chemistry-climate feedbacks. Both of these goals are enhanced by the ease-of-implementation of new science within GEOS-Chem, which permits model development by GEOS-Chem's wide user community to be quickly integrated within both the stand-alone and the GCM-embedded model versions. Here, we present the first results of the GIGC-coupled GEOS-5 GCM, run at multiple grid resolutions and both rectilinear and cubed-sphere grids. Case studies are used to illustrate model performance at a variety of spatial resolutions.

  8. Model documentation renewable fuels module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-06-01

    This report documents the objectives, analytical approach, and design of the National Energy Modeling System (NEMS) Renewable Fuels Module (RFM) as it relates to the production of the 1995 Annual Energy Outlook (AEO95) forecasts. The report catalogues and describes modeling assumptions, computational methodologies, data inputs, and parameter estimation techniques. A number of offline analyses used in lieu of RFM modeling components are also described. The RFM consists of six analytical submodules that represent each of the major renewable energy resources--wood, municipal solid waste (MSW), solar energy, wind energy, geothermal energy, and alcohol fuels. The RFM also reads in hydroelectric facility capacities and capacity factors from a data file for use by the NEMS Electricity Market Module (EMM). The purpose of the RFM is to define the technological, cost and resource size characteristics of renewable energy technologies. These characteristics are used to compute a levelized cost to be competed against other similarly derived costs from other energy sources and technologies. The competition of these energy sources over the NEMS time horizon determines the market penetration of these renewable energy technologies. The characteristics include available energy capacity, capital costs, fixed operating costs, variable operating costs, capacity factor, heat rate, construction lead time, and fuel product price.

  9. Nonlinear model predictive control for chemical looping process

    Energy Technology Data Exchange (ETDEWEB)

    Joshi, Abhinaya; Lei, Hao; Lou, Xinsheng

    2017-08-22

    A control system for optimizing a chemical looping ("CL") plant includes a reduced order mathematical model ("ROM") that is designed by eliminating mathematical terms that have minimal effect on the outcome. A non-linear optimizer provides various inputs to the ROM and monitors the outputs to determine the optimum inputs that are then provided to the CL plant. An estimator estimates the values of various internal state variables of the CL plant. The system has one structure adapted to control a CL plant that only provides pressure measurements in the CL loops A and B, a second structure adapted to a CL plant that provides pressure measurements and solid levels in both loops A, and B, and a third structure adapted to control a CL plant that provides full information on internal state variables. A final structure provides a neural network NMPC controller to control operation of loops A and B.

  10. Limitations of gene duplication models: evolution of modules in protein interaction networks.

    Directory of Open Access Journals (Sweden)

    Frank Emmert-Streib

    Full Text Available It has been generally acknowledged that the module structure of protein interaction networks plays a crucial role with respect to the functional understanding of these networks. In this paper, we study evolutionary aspects of the module structure of protein interaction networks, which forms a mesoscopic level of description with respect to the architectural principles of networks. The purpose of this paper is to investigate limitations of well known gene duplication models by showing that these models are lacking crucial structural features present in protein interaction networks on a mesoscopic scale. This observation reveals our incomplete understanding of the structural evolution of protein networks on the module level.

  11. Modelling 3D Chemical Weathering Evolution Using Dissolving and Moving Clasts in a Landscape Evolution Model

    Science.gov (United States)

    Carretier, S.; Martinez, J.; Martinod, P.; Reich, M.; Godderis, Y.

    2014-12-01

    During mountain uplift, fresh silicate rocks are exhumed and broken into small pieces, potentially increasing their chemical weathering rate and thus the consumption of atmospheric CO2. This process remains debated because although erosion provides fresh rocks, it may also decrease their residence time near Earth's surface where clasts weather. Several recent publications also emphasized the key role of forelands in the weathering of clasts exported from the mountains by erosion. Predicting the chemical outflux of mountains requires to account for the chemical evolution of these rocks from their source to outlet. Powerful chemical models based on diffusion-advection of species between rocks and water have been developed at pedon scale, and recently at hillslope scale. In order to track the weathered material, we have developed a different approach based on the introduction into a 3D landscape evolution model (CIDRE) of dissolving discrete spherical clasts that move downslope. In CIDRE, local erosion and deposition depend on slope and water discharge which adapt dynamically during the topographical evolution. On a cell, bedrock is converted to soil at a rate depending on soil thickness. Clasts are initially spread at specified depths. They have a specified initial size and mineralogical composition. Once they enter the soil, they begins to dissolve at a rate depending on their minerals, temperature and exposed area, which decreases the clast size. Clasts move downstream according to probabilities depending on the ratio between the calculated local deposition and erosion fluxes. Chemical outflux is calculated for each clast during its life. At pedon scale, the model predicts chemical depleted fractions close to that obtained with advection-diffusion models and in agreement with measurements. An integrated chemical flux is estimated for the whole landscape from the clast dissolution rates. This flux reaches a stable solution using a suitable number of initial clasts

  12. The Chemical Modeling of Electronic Materials and Interconnections

    Science.gov (United States)

    Kivilahti, J. K.

    2002-12-01

    Thermodynamic and kinetic modeling, together with careful experimental work, is of great help for developing new electronic materials such as lead-free solders, their compatible metallizations and diffusion-barrier layers, as well as joining and bonding processes for advanced electronics manufacturing. When combined, these modeling techniques lead to a rationalization of the trial-and-error methods employed in the electronics industry, limiting experimentation and, thus, reducing significantly time-to-market of new products. This modeling provides useful information on the stabilities of phases (microstructures), driving forces for chemical reactions, and growth rates of reaction products occurring in interconnections or thin-film structures during processing, testing, and in longterm use of electronic devices. This is especially important when manufacturing advanced lead-free electronics where solder joint volumes are decreasing while the number of dissimilar reactive materials is increasing markedly. Therefore, a new concept of local nominal composition was introduced and applied together with the relevant ternary and multicomponent phase diagrams to some solder/conductor systems.

  13. Modelling stratospheric chemistry in a global three-dimensional chemical transport model

    Energy Technology Data Exchange (ETDEWEB)

    Rummukainen, M. [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

    1995-12-31

    Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

  14. Evaluation of a Three-Dimensional Chemical Transport Model (PMCAMx) in the Mexico City Metropolitan Area

    Science.gov (United States)

    Tsimpidi, A. P.; Karydis, V. A.; Zavala, M.; Lei, W.; Molina, L. T.; Pandis, S. N.

    2007-05-01

    Atmospheric aerosols have adverse effects on human health, contribute to the visibility reduction and influence the energy balance of the planet. A three-dimensional chemical transport model (PMCAMx) (Gaydos et al., 2007) is used to simulate the particular matter (PM) mass composition distribution in the Mexico City Metropolitan Area (MCMA). PMCAMx uses the framework of CAMx (ENVIRON, 2002) modelling the processes of horizontal and vertical advection, horizontal and vertical dispersion, wet and dry deposition, and gas-phase chemistry. In addition to the above, PMCAMx includes three detailed aerosol modules: inorganic aerosol growth (Gaydos et al., 2003; Koo et al., 2003a), aqueous-phase chemistry (Fahey and Pandis, 2001), and secondary organic aerosol formation and growth (Koo et al., 2004). The aerosol thermodynamic model ISORROPIA has been improved as it now simulates explicitly the chemistry of Ca, Mg, and K salts and is linked to PMCAMx. The hybrid approach (Koo et al., 2003b) for modelling aerosol dynamics is applied in order to accurately simulate the inorganic components in coarse mode. This approach assumes that the smallest particles are in equilibrium while the condensation/evaporation equation is solved for the larger ones. The new CMU organic aerosol model, which is based on the splitting of the organic aerosol volatility range in discrete bins, is also used. The model predictions are evaluated against the PM and vapour concentration measurements from the MCMA-2003 Campaign (Molina et al., 2007). References Gaydos, T., Pinder, R., Koo, B., Fahey, Κ., Yarwood, G., and Pandis, S. N., (2007). Development and application of a three-dimensional Chemical Transport Model, PMCAMx. Atmospheric Environment, in press. ENVIRON (2002). User's guide to the comprehensive air quality model with extensions (CAMx). Version 3.10. Report prepared by ENVIRON International corporation, Novato, CA Gaydos, T., Koo, B., and Pandis, S. N., (2003). Development and application of

  15. Perceptual interaction between carrier periodicity and amplitude modulation in broadband stimuli: A comparison of the autocorrelation and modulation-filterbank model

    DEFF Research Database (Denmark)

    Stein, A.; Ewert, Stephan; Wiegrebe, L.

    2005-01-01

    , autocorrelation is applied. Considering the large overlap in pitch and modulation perception, this is not parsimonious. Two experiments are presented to investigate the interaction between carrier periodicity, which produces strong pitch sensations, and envelope periodicity using broadband stimuli. Results show......). Predictions of a generic implementation of a modulation-filterbank model and an autocorrelation model are compared to the data. Both models were too insensitive to high-frequency envelope or carrier periodicity and to infra-pitch carrier periodicity. Additionally, both models simulated modulation detection...

  16. Teaching With Models: A Starting Point Resource Module

    Science.gov (United States)

    Mackay, R. M.; Manduca, C. A.

    2003-12-01

    The use of models in entry-level geoscience classes provides an ideal framework for the creation of interactive student-centered learning environments while providing opportunities to introduce students to an important and useful tool. To assist faculty in using models in entry-level courses, we have created a website "Teaching with Models" which is part of "Starting Point", a website aimed at supporting faculty teaching entry-level geoscience with information and materials. The "Teaching with Models" site provides: a definition/clarification of modeling in an introductory geoscience education context; a discussion of when and where different model types are useful and why one would want to use them to promote student learning; a description of how to effectively use models, including pedagogical and technical issues; and specific modeling examples. This basic structure of what, when and why, how, and examples is repeated at various levels throughout the website. We define "model" very broadly to include five model types: conceptual or mental models; physical models; mathematical models; statistical models; and visualization models. We identify three key motivating factors supporting the usefulness of models in introductory geoscience education: 1) The extensive use of models by professional geoscientists suggests that introductory geoscience students should be exposed to the basic philosophy and usefulness of models; 2) Models provide an excellent framework for the creation of interactive student-centered learning environments; and 3) Many concepts from systems thinking and Earth-system science are ideally suited to the use of models. Our presentation will include assessment results based on student surveys for a Fall 2003 introductory Earth's Climate course and a description of several "Teaching with Models" modeling examples available online at: http://serc.carleton.edu/introgeo/models/index.html.

  17. Modeling of the influences of multiple modulated electron cyclotron current drive on NTMs in rotating plasma

    Science.gov (United States)

    Chen, Long; Liu, Jinyuan; Duan, Ping; Liu, Guangrui; Bian, Xingyu

    2017-02-01

    In this work, physical models of neoclassical tearing modes (NTMs) including bootstrap current and multiple modulated electron cyclotron current drive model are applied. Based on the specific physical problems during the suppression of NTMs by driven current, this work compares the efficiency of continuous and modulated driven currents, and simulates the physical processes of multiple modulated driven currents on suppressing rotating magnetic island. It is found that when island rotates along the poloidal direction, the suppression ability of continuous driven current can be massively reduced due to current deposition outside the island separatrix and reverse deposition direction at the X point, which can be avoided by current drive modulation. Multiple current drive has a better suppressing effect than single current drive. This work gives realistic numerical simulations by optimizing the model and parameters based on the experiments, which could provide references for successful suppression of NTMs in future advanced tokamak such as international thermonuclear experimental reactor.

  18. ACCURACY AND COST CONSIDERATIONS IN CHOOSING A CHEMICAL MECHANISM FOR OPERATIONAL USE IN AQ MODELS

    Science.gov (United States)

    There are several contemporary chemical kinetic mechanisms available for use in tropospheric air quality simulation models, with varying degrees of condensation of the chemical reaction pathways. Likewise, there are several different numerical solution methods available to use w...

  19. About Using Predictive Models and Tools To Assess Chemicals under TSCA

    Science.gov (United States)

    As part of EPA's effort to promote chemical safety, OPPT provides public access to predictive models and tools which can help inform the public on the hazards and risks of substances and improve chemical management decisions.

  20. Modeling chemical vapor deposition of silicon dioxide in microreactors at atmospheric pressure

    NARCIS (Netherlands)

    Konakov, S.A.; Krzhizhanovskaya, V.V.

    2015-01-01

    We developed a multiphysics mathematical model for simulation of silicon dioxide Chemical Vapor Deposition (CVD) from tetraethyl orthosilicate (TEOS) and oxygen mixture in a microreactor at atmospheric pressure. Microfluidics is a promising technology with numerous applications in chemical synthesis

  1. Chemical characteristics and immuno-modulating activities of exo-biopolymers produced by Grifola frondosa during submerged fermentation process.

    Science.gov (United States)

    Yang, Byung-Keun; Gu, Young-Ah; Jeong, Yong-Tae; Jeong, Hun; Song, Chi-Hyun

    2007-08-01

    The immuno-modulating activities and chemical characteristics of exo-biopolymer (EX-GF) produced by a submerged mycelial culture of Grifola frondosa were studied. The EX-GF was fractionated into EX-GF-Fr.I, II, and III by Sephadex G-100 gel chromatography. Anti-complementary activity of EX-GF-Fr.III was highest (71.1%) among them, and its activation system occurred through both classical and alternative pathways, where the classical pathway found to be major one. Lysosomal enzyme activity and nitric oxide production ability of macrophage were also found to be mediated by EX-GF-Fr.III. The molecular weight of the EX-GF-Fr.I, II, and III was estimated to be about 163, 40, and 2.8 kDa, respectively. Total sugar and protein contents of the three fractions were 80.3, 61.9 and 89.3%, and 17.3, 35.2, and 10.7%, respectively. The sugar and amino acid compositions of the EX-GF-Fr.I, II, and III were also analyzed in detail.

  2. Chemical redox modulated fluorescence of nitrogen-doped graphene quantum dots for probing the activity of alkaline phosphatase.

    Science.gov (United States)

    Liu, JingJing; Tang, Duosi; Chen, Zhitao; Yan, Xiaomei; Zhong, Zhou; Kang, Longtian; Yao, Jiannian

    2017-08-15

    Alkaline phosphatase (ALP) as an essential enzyme plays an important role in clinical diagnoses and biomedical researches. Hence, the development of convenient and sensitivity assay for monitoring ALP is extremely important. In this work, on the basis of chemical redox strategy to modulate the fluorescence of nitrogen-doped graphene quantum dots (NGQDs), a novel label-free fluorescent sensing system for the detection of alkaline phosphatase (ALP) activity has been developed. The fluorescence of NGQDs is firstly quenched by ultrathin cobalt oxyhydroxide (CoOOH) nanosheets, and then restored by ascorbic acid (AA), which can reduce CoOOH to Co2+, thus the ALP can be monitored based on the enzymatic hydrolysis of L-ascorbic acid-2-phosphate (AAP) by ALP to generate AA. Quantitative evaluation of ALP activity in a range from 0.1 to 5U/L with the detection limit of 0.07U/L can be realized in this sensing system. Endowed with high sensitivity and selectivity, the proposed assay is capable of detecting ALP in biological system with satisfactory results. Meanwhile, this sensing system can be easily extended to the detection of various AA-involved analytes. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Evaluation of the performance of four chemical transport models in predicting the aerosol chemical composition in Europe in 2005

    NARCIS (Netherlands)

    Prank, M.; Sofiev, M.; Tsyro, S.; Hendriks, C.; Semeena, V.; Francis, X.V.; Butler, T.; Gon, H.D. van der; Friedrich, R.; Hendricks, J.; Kong, X.; Lawrence, M.; Righi, M.; Samaras, Z.; Sausen, R.; Kukkonen, J.; Sokhi, R.

    2016-01-01

    Four regional chemistry transport models were applied to simulate the concentration and composition of particulate matter (PM) in Europe for 2005 with horizontal resolution 20 km. The modelled concentrations were compared with the measurements of PM chemical composition by the European Monitoring

  4. PENGARUH MODEL PEMBELAJARAN QUANTUM TEACHING BERBANTUAN MODUL QT-BILINGUAL TERHADAP HASIL BELAJAR SISWA

    Directory of Open Access Journals (Sweden)

    Husna Amalana

    2015-11-01

    Full Text Available Quantum teaching learning model supported by QT(Quantum Teaching-bilingual module emphasize optimization all multiple intelligences and learning style of students in learning activities with TANDUR frame. This research aimed to find out the effect of quantum teaching learning model supported by QT-bilingual module to the achievement of X grade students of SMA in Kedungwuni, how much the effect magnitude, and how student response. This research uses true experimental design with X.1 and X.8 classes as reasearch samples which determined by cluster random sampling technique. Data were collected through documentation, test, observation and questionnaire method. The results of hypothesis test analysis showed correlation and determination coefficient are 0.54 and 29.16%. The results of questionnaire stated that the students’ response is very good to quantum teaching learning model assisted by QT-bilingual module. Based on the analysis, it can be concluded that quantum teaching learning model assisted by QT-bilingual module effects on student learning outcomes by achieving the medium level of effect with contribution is 29.16%. Students’ response is very good actually to quantum teaching learning model supported by QT-bilingual module.Keywords: Quantum Teaching, QT-Bilingual Module 

  5. Chemical modulation of the ultra-weak photon emission from Saccharomyces cerevisiae and differentiated HL-60 cells

    Science.gov (United States)

    Červinková, Kateřina; Nerudová, Michaela; Hašek, Jiří; Cifra, Michal

    2015-01-01

    The ultra-weak photon emission (UPE) is a universal phenomenon common to all cells with active oxidative metabolism. Generally accepted mechanism of the origin of the ultra-weak photon emission considers reactions of radical or nonradical reactive oxygen species (ROS) with biomolecules such as lipids and proteins which lead to the formation of electron excited species. During the transition to the ground state the excess energy is released as a photon with a wavelength in the visible range of the electromagnetic spectrum. Since the intensity of the light is very low it is possible to be measured only by highly sensitive devices. We used Hamamatsu Photonics PMT module H7360-01 mounted into a light-tight chamber for the purposes of this work. The goal of our research is to delineate an origin of UPE from two model organisms; differentiated HL-60 cells (human promyelocytic leukemia) and yeast cells Saccharomyces cerevisiae. While the UPE from the yeast cells arises spontaneously during the growth without any external stimuli, UPE from HL-60 is induced by phorbol 12-myristate, 13-acetate (PMA). It is possible to modulate the UPE production by certain antioxidants which scavenge ROS formed during the metabolism (yeast cells) or respiratory burst (HL-60 cells). The experiments are focused on the description of effects caused by antioxidants. Several kinds of antioxidants (ascorbic acid, mannitol, glutathione) with different concentration were used and we studied the changes in the UPE intensities of and the temporal developments of the optical signal.

  6. A Chemical Evolution Model for the Fornax Dwarf Spheroidal Galaxy

    Directory of Open Access Journals (Sweden)

    Yuan Zhen

    2016-01-01

    Full Text Available Fornax is the brightest Milky Way (MW dwarf spheroidal galaxy and its star formation history (SFH has been derived from observations. We estimate the time evolution of its gas mass and net inflow and outflow rates from the SFH usinga simple star formation law that relates the star formation rate to the gas mass. We present a chemical evolution model on a 2D mass grid with supernovae (SNe as sources of metal enrichment. We find that a key parameter controlling the enrichment is the mass Mx of the gas to mix with the ejecta from each SN. The choice of Mx depends on the evolution of SN remnants and on the global gas dynamics. It differs between the two types of SNe involved and between the periods before and after Fornax became an MW satellite at time t = tsat. Our results indicate that due to the global gas outflow at t > tsat, part of the ejecta from each SN may directly escape from Fornax. Sample results from our model are presented and compared with data.

  7. ACTINIDE REMOVAL PROCESS SAMPLE ANALYSIS, CHEMICAL MODELING, AND FILTRATION EVALUATION

    Energy Technology Data Exchange (ETDEWEB)

    Martino, C.; Herman, D.; Pike, J.; Peters, T.

    2014-06-05

    Filtration within the Actinide Removal Process (ARP) currently limits the throughput in interim salt processing at the Savannah River Site. In this process, batches of salt solution with Monosodium Titanate (MST) sorbent are concentrated by crossflow filtration. The filtrate is subsequently processed to remove cesium in the Modular Caustic Side Solvent Extraction Unit (MCU) followed by disposal in saltstone grout. The concentrated MST slurry is washed and sent to the Defense Waste Processing Facility (DWPF) for vitrification. During recent ARP processing, there has been a degradation of filter performance manifested as the inability to maintain high filtrate flux throughout a multi-batch cycle. The objectives of this effort were to characterize the feed streams, to determine if solids (in addition to MST) are precipitating and causing the degraded performance of the filters, and to assess the particle size and rheological data to address potential filtration impacts. Equilibrium modelling with OLI Analyzer{sup TM} and OLI ESP{sup TM} was performed to determine chemical components at risk of precipitation and to simulate the ARP process. The performance of ARP filtration was evaluated to review potential causes of the observed filter behavior. Task activities for this study included extensive physical and chemical analysis of samples from the Late Wash Pump Tank (LWPT) and the Late Wash Hold Tank (LWHT) within ARP as well as samples of the tank farm feed from Tank 49H. The samples from the LWPT and LWHT were obtained from several stages of processing of Salt Batch 6D, Cycle 6, Batch 16.

  8. A simplified model for nonlinear cross-phase modulation in hybrid optical coherent system.

    Science.gov (United States)

    Tao, Zhenning; Yan, Weizhen; Oda, Shoichiro; Hoshida, Takeshi; Rasmussen, Jens C

    2009-08-03

    Cross-phase modulation (XPM) has been considered as one of the ultimate obstacles for optical coherent dense wavelength division multiplexing (DWDM) systems. In order to facilitate the XPM analysis, a simplified model was proposed. The model reduced the distributed XPM phenomena to a lumped phase modulation. The XPM phase noise was generated by a linear system which was determined by the DWDM system parameters and whose inputs were undistorted pump channel intensity waveforms. The model limitations induced by the lumped phase modulation and undistorted pumps approximations were intensively discussed and verified. The simplified model showed a good agreement with simulations and experiments for a typical hybrid optical coherent system. Various XPM phenomena were explained by the proposed model.

  9. Modeling the meteorological and chemical effects of secondary organic aerosols during an EUCAARI campaign

    Directory of Open Access Journals (Sweden)

    E. Athanasopoulou

    2013-01-01

    Full Text Available A volatility basis set (VBS approach for the simulation of secondary organic aerosol (SOA formation is incorporated in the online coupled atmospheric model system COSMO-ART and applied over Europe during the EUCAARI May 2008 campaign. Organic aerosol performance is improved when compared to the default SOA module of COSMO-ART (SORGAM against high temporal resolution aerosol mass spectrometer ground measurements. The impact of SOA on the overall radiative budget was investigated. The mean direct surface radiative cooling averaged over Europe is −1.2 W m−2, representing approximately 20% of the total effect of aerosols on the radiative budget. However, responses are not spatially correlated with the radiative forcing, due to the nonlinear interactions among changes in particle chemical composition, water content, size distribution and cloud cover. These interactions initiated~by the effect of SOA on radiation are found to result even in a positive forcing in specific areas. Further model experiments showed that the availability of nitrogen oxides slightly affects SOA production, but that the aging rate constant used in the VBS approximation and boundary concentrations assumed in the model should be carefully selected. The aging of SOA is found to reduce hourly nitrate levels by up to 30%, while the condensation of inorganic species upon pre-existing, SOA-rich particles results in a monthly average increase of 5% in sulfate and ammonium formation in the accumulation mode.

  10. Effects of Fluoride on Two Chemical Models of Enamel Demineralization

    Directory of Open Access Journals (Sweden)

    Ollie Yiru Yu

    2017-10-01

    Full Text Available This study evaluated the effects of fluoride on subsurface enamel demineralization induced by two commonly used chemical models. Forty-eight enamel blocks were demineralized at pH = 5.0 by an acetate buffer (Group 1, a lactate buffer (Group 2, an acetate buffer with 0.02 ppm fluoride (Group 3 and a lactate buffer with 0.02 ppm fluoride (Group 4 at 25 °C for 3 weeks. The surface destruction percentage (SDP, mineral loss and lesion depth of the blocks were studied using micro-computed tomography. An elemental analysis of the enamel surface was evaluated using an energy-dispersive X-ray spectroscopy. Surface micro-hardness was determined by the Knoop Hardness Test. The mean lesion depth of Groups 1 through 4 were 134.1 ± 27.2 μm, 96.1 ± 16.5 μm, 97.5 ± 22.4 μm and 91.1 ± 16.2 μm, respectively (p < 0.001; group 1 > 2, 3 > 4. The SDPs of groups 1 through 4 were 7.8 ± 8.93%, 0.71 ± 1.6%, 0.36 ± 1.70% and 1.36 ± 2.94% (p < 0.001; group 1 > 2, 3, 4. The fluoride in mean weight percentages of groups 1 through 4 were 1.12 ± 0.24%, 1.10 ± 0.20%, 1.45 ± 0.40% and 1.51 ± 0.51%, respectively (p < 0.001; group 3, 4 > 1, 2. The mean Knoop hardness values of groups 1 through 4 were 27.5 ± 13.3, 39.7 ± 19.3, 73.6 ± 44.2 and 91.0 ± 57.2, respectively (p < 0.001; group 4 > 3 > 2 > 1. The chemical model using an acetate buffer solution created significantly deeper zones of subsurface demineralization on enamel than the lactate buffer solution. An acetate buffer may damage the enamel surface, but the surface damage can be prevented by adding fluoride.

  11. DNDO Report: Predicting Solar Modulation Potentials for Modeling Cosmic Background Radiation

    Energy Technology Data Exchange (ETDEWEB)

    Behne, Patrick Alan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-08-08

    The modeling of the detectability of special nuclear material (SNM) at ports and border crossings requires accurate knowledge of the background radiation at those locations. Background radiation originates from two main sources, cosmic and terrestrial. Cosmic background is produced by high-energy galactic cosmic rays (GCR) entering the atmosphere and inducing a cascade of particles that eventually impact the earth’s surface. The solar modulation potential represents one of the primary inputs to modeling cosmic background radiation. Usosokin et al. formally define solar modulation potential as “the mean energy loss [per unit charge] of a cosmic ray particle inside the heliosphere…” Modulation potential, a function of elevation, location, and time, shares an inverse relationship with cosmic background radiation. As a result, radiation detector thresholds require adjustment to account for differing background levels, caused partly by differing solar modulations. Failure to do so can result in higher rates of false positives and failed detection of SNM for low and high levels of solar modulation potential, respectively. This study focuses on solar modulation’s time dependence, and seeks the best method to predict modulation for future dates using Python. To address the task of predicting future solar modulation, we utilize both non-linear least squares sinusoidal curve fitting and cubic spline interpolation. This material will be published in transactions of the ANS winter meeting of November, 2016.

  12. Prediction Model of Photovoltaic Module Temperature for Power Performance of Floating PVs

    Directory of Open Access Journals (Sweden)

    Waithiru Charles Lawrence Kamuyu

    2018-02-01

    Full Text Available Rapid reduction in the price of photovoltaic (solar PV cells and modules has resulted in a rapid increase in solar system deployments to an annual expected capacity of 200 GW by 2020. Achieving high PV cell and module efficiency is necessary for many solar manufacturers to break even. In addition, new innovative installation methods are emerging to complement the drive to lower $/W PV system price. The floating PV (FPV solar market space has emerged as a method for utilizing the cool ambient environment of the FPV system near the water surface based on successful FPV module (FPVM reliability studies that showed degradation rates below 0.5% p.a. with new encapsulation material. PV module temperature analysis is another critical area, governing the efficiency performance of solar cells and module. In this paper, data collected over five-minute intervals from a PV system over a year is analyzed. We use MATLAB to derived equation coefficients of predictable environmental variables to derive FPVM’s first module temperature operation models. When comparing the theoretical prediction to real field PV module operation temperature, the corresponding model errors range between 2% and 4% depending on number of equation coefficients incorporated. This study is useful in validation results of other studies that show FPV systems producing 10% more energy than other land based systems.

  13. Development of a 1D canopy module to couple mesoscale meteorogical model with building energy model

    Science.gov (United States)

    Mauree, Dasaraden; Kohler, Manon; Blond, Nadège; Clappier, Alain

    2013-04-01

    computational time. To simulate the processes at the micro-scale (building) as well as at the meso-scale (city and surroundings), it is necessary to connect these two types of models. It is proposed here to develop a canopy module able to act as an interface between these two scales. The meso-scale model provides the meteorological parameters to the micro-scale model via the canopy module. The micro-scale model then calculates the influence of the different type of surfaces on the variables and gives its back through the module to the meso-scale model. By simulating in a better way the interactions between the atmosphere and the urban surfaces, the model will enhance the estimation of the energy use by building. The tool produced by this research could be coupled in the future with an urban dynamics model to optimize urban planning in order to improve the sustainability of cities.

  14. In vitro simulation of in vivo pharmacokinetic model with intravenous administration via flow rate modulation.

    Science.gov (United States)

    Chen, Yuan-Cheng; Liang, Wang; Hu, Jia-Li; He, Gao-Li; Wu, Xiao-Jie; Liu, Xiao-Fang; Zhang, Jing; Hu, Xue-Qian

    2015-02-01

    The aim of this paper was to propose a method of flow rate modulation for simulation of in vivo pharmacokinetic (PK) model with intravenous injection based on a basic in vitro PK model. According to the rule of same relative change rate of concentration per unit time in vivo and in vitro, the equations for flow rate modulation were derived using equation method. Four examples from literature were given to show the application of flow rate modulation in the simulation of PK model of antimicrobial agents in vitro. Then an experiment was performed to confirm the feasibility of flow rate modulation method using levo-ornidazole as an example. The accuracy and precision of PK simulations were evaluated using average relative deviation (ARD), mean error and root mean squared error. In vitro model with constant flow rate could mimic one-compartment model, while the in vitro model with decreasing flow rate could simulate the linear mammillary model with multiple compartments. Zero-order model could be simulated using the in vitro model with elevating flow rate. In vitro PK model with gradually decreasing flow rate reproduced the two-compartment kinetics of levo-ornidazole quite well. The ARD was 0.925 % between in vitro PK parameters and in vivo values. Results suggest that various types of PK model could be simulated using flow rate modulation method without modifying the structure. The method provides uniform settings for the simulation of linear mammillary model and zero-order model based on in vitro one-compartment model, and brings convenience to the pharmacodynamic study.

  15. Application of Detailed Chemical Kinetics to Combustion Instability Modeling

    Science.gov (United States)

    2016-01-04

    chemical kinetics of the methane oxidation. Two-dimensional results with global chemistry have shown significantly lower amplitudes than the ex...Conference Paper 3. DATES COVERED (From - To) 12 November 2015 – 04 January 2016 4. TITLE AND SUBTITLE Application of Detailed Chemical Kinetics to...under two different conditions corresponding to marginally stable and unstable operation in order to evaluate the performance of the chemical kinetics

  16. An Improved Mathematical Model for Computing Power Output of Solar Photovoltaic Modules

    Directory of Open Access Journals (Sweden)

    Abdul Qayoom Jakhrani

    2014-01-01

    Full Text Available It is difficult to determine the input parameters values for equivalent circuit models of photovoltaic modules through analytical methods. Thus, the previous researchers preferred to use numerical methods. Since, the numerical methods are time consuming and need long term time series data which is not available in most developing countries, an improved mathematical model was formulated by combination of analytical and numerical methods to overcome the limitations of existing methods. The values of required model input parameters were computed analytically. The expression for output current of photovoltaic module was determined explicitly by Lambert W function and voltage was determined numerically by Newton-Raphson method. Moreover, the algebraic equations were derived for the shape factor which involves the ideality factor and the series resistance of a single diode photovoltaic module power output model. The formulated model results were validated with rated power output of a photovoltaic module provided by manufacturers using local meteorological data, which gave ±2% error. It was found that the proposed model is more practical in terms of precise estimations of photovoltaic module power output for any required location and number of variables used.

  17. INVESTIGATION INTO THE BIMODAL TRANSPORTATION PROCESS BY MODELLING RAIL MODULE STATES

    Directory of Open Access Journals (Sweden)

    Оleksander LAVRUKHIN

    2017-06-01

    Full Text Available The bimodal transportation process, which takes into account the modelling of rail module states, has been studied. The article demonstrates marked graphs of rail module states with and without running gear change in operation. It has been established which states have the greatest impact on the probability of a steady mode. The work has considered fractality of arrivals and its range in the queueing system with priorities.

  18. Spectral models of additive and modulation noise in speech and phonatory excitation signals

    Science.gov (United States)

    Schoentgen, Jean

    2003-01-01

    The article presents spectral models of additive and modulation noise in speech. The purpose is to learn about the causes of noise in the spectra of normal and disordered voices and to gauge whether the spectral properties of the perturbations of the phonatory excitation signal can be inferred from the spectral properties of the speech signal. The approach to modeling consists of deducing the Fourier series of the perturbed speech, assuming that the Fourier series of the noise and of the clean monocycle-periodic excitation are known. The models explain published data, take into account the effects of supraglottal tremor, demonstrate the modulation distortion owing to vocal tract filtering, establish conditions under which noise cues of different speech signals may be compared, and predict the impossibility of inferring the spectral properties of the frequency modulating noise from the spectral properties of the frequency modulation noise (e.g., phonatory jitter and frequency tremor). The general conclusion is that only phonatory frequency modulation noise is spectrally relevant. Other types of noise in speech are either epiphenomenal, or their spectral effects are masked by the spectral effects of frequency modulation noise.

  19. Development of the VESUVIUS module. Molten jet breakup modeling and model verification

    Energy Technology Data Exchange (ETDEWEB)

    Vierow, K. [Nuclear Power Engineering Corp., Tokyo (Japan); Nagano, Katsuhiro; Araki, Kazuhiro

    1998-01-01

    With the in-vessel vapor explosion issue ({alpha}-mode failure) now considered to pose an acceptably small risk to the safety of a light water reactor, ex-vessel vapor explosions are being given considerable attention. Attempts are being made to analytically model breakup of continuous-phase jets, however uncertainty exists regarding the basic phenomena. In addition, the conditions upon reactor vessel failure, which determine the starting point of the ex-vessel vapor explosion process, are difficult to quantify. Herein, molten jet ejection from the reactor pressure vessel is characterized. Next, the expected mode of jet breakup is determined and the current state of analytical modeling is reviewed. A jet breakup model for ex-vessel scenarios, with the primary breakup mechanism being the Kelvin-Helmholtz instability, is described. The model has been incorporated into the VESUVIUS module and comparisons of VESUVIUS calculations against FARO L-06 experimental data show differences, particularly in the pressure curve and amount of jet breakup. The need for additional development to resolve these differences is discussed. (author)

  20. Models for risk assessment of reactive chemicals in aquatic toxicology

    NARCIS (Netherlands)

    Freidig, Andreas Peter

    2000-01-01

    A quantitative structure property relationship (QSPR) for a,b-unsaturated carboxylates (mainly acrylates and methacrylates) was established in chapter 2. Chemical reaction rate constants were measured for 12 different chemicals with three different nucleophiles, namely H 2 O, OH - and glutathione

  1. Satl model lesson in chemical kinetics | Nazir | African Journal of ...

    African Journals Online (AJOL)

    Studies in order to pursue kinetics and mechanism of chemical reactions are a vital component of chemical literature. SATL literature is still not available for promoting this vital aspect of chemistry teaching. A lesson pertaining to this important issue has been developed and various parameters of kinetic studies are ...

  2. Chemical simulation modeling of heat transfer in LMFBRs

    Energy Technology Data Exchange (ETDEWEB)

    Wiberg, D V

    1980-04-01

    A chemical reaction conducted in a wax cylinder was used in this study to simulate a CDA occurring in a reactor. The exothermic reaction of dimethyl sulfoxide (DMSO) with acetyl chloride (AC) was used as the chemical reaction to simulate the internally heated liquid pool. SUN-3420 wax was used to construct the cylindrical reaction vessel to simulate cladding and containment.

  3. Modelling of chemical reaction in foods: a multiresponse approach.

    NARCIS (Netherlands)

    Boekel, van M.A.J.S.

    1998-01-01

    The quality of foods depends on several factors. One of these factors is the occurrence of (bio)chemical changes taking place during the post-harvest period and during processing, storage and distribution. In order to optimise quality it is of utmost importance to control (bio)chemical changes as

  4. Dynamic chemical process modelling and validation : Theory and application to industrial and literature case study

    NARCIS (Netherlands)

    Schmal, J.P.

    2014-01-01

    Dynamic chemical process modelling is still largely considered an art. In this thesis the theory of large-scale chemical process modelling and validation is discussed and initial steps to extend the theory are explored. In particular we pay attention to the effect of the level of detail on the model

  5. PENGEMBANGAN MODUL EVOLUSI DENGAN PENDEKATAN SAINTIFIK MENGGUNAKAN MODEL THINK, TALK, WRITE (TTW DI SMA

    Directory of Open Access Journals (Sweden)

    P. Wijayati Wulandari

    2017-01-01

    Full Text Available The learning materials of evolutionary in biology for students of class XII IPA SMAN I Glenmore Banyuwangi is still in obstacles. The materials in textbooks based on School Based of Curriculum (KTSP, while teachers should teach the scientific approach which refers to curriculum of 2013. The requirement analysis of evolutionary teachers stated that 86% of teachers requires learning modules for students. The analysis of the mastery learning of students in the last three years of study showed that the level of student mastery of less than 35%. The purpose of this research is to develop modules of evolution for students with scientific approach using model Think, Talk, Write in SMAN I Glenmore Banyuwangi. The module was developed based on the model of the research and development of Dick & Carey (2001, which consists of nine stages of development. The validation results of learning experts showed very valid category with the percentage of votes 90.77% to the syllabus and 91.04% to RPP. The validation results of study design experts showed very valid category with the percentage of votes 98.57% to the module. The validation results of material experts showed a valid category with the percentage of votes 82.33% to the module for students. The validation results by implementing learning practitioners in the field showed very valid category with the percentage of votes 100% to the syllabus, 93.08% to RPP, and 97.25% to module for students. The test results by the legibility of small groups of students showed very valid category with the percentage of votes by 86.78%. to modul. Based on the validation results, we can conclude that the evolution module with the scientific approach using Think, Talk, Write models earmarked for students is valid and is expected to meet the limitations on teaching materials that are already available. Pembelajaran biologi materi evolusi bagi peserta didik kelas XII IPA SMAN I Glenmore Kabupaten Banyuwangi mengalami kendala

  6. Modeling of thermoelectric module operation in inhomogeneous transient temperature field using finite element method

    Directory of Open Access Journals (Sweden)

    Nikolić Radovan H.

    2014-01-01

    Full Text Available This paper is the result of research and operation modeling of the new systems for cooling of cutting tools based on thermoelectric module. A copper inlay with thermoelectric module on the back side was added to a standard turning tool for metal processing. For modeling and simulating the operation of thermoelectric module, finite element method was used as a method for successful solving the problems of inhomogeneous transient temperature field on the cutting tip of lathe knives. Developed mathematical model is implemented in the software package PAK-T through which numerical results are obtained. Experimental research was done in different conditions of thermoelectric module operation. Cooling of the hot module side was done by a heat exchanger based on fluid using automatic temperature regulator. After the calculation is done, numerical results are in good agreement with experimental. It can be concluded that developed mathematical model can be used successfully for modeling of cooling of cutting tools. [Projekat Ministarstva nauke Republike Srbije, br. TR32036

  7. Application of numerical model of the photovoltaic module to the practical comparative analysis

    Science.gov (United States)

    Krzesimowski, Damian; Pawelec, Artur

    2017-10-01

    This paper includes a model of photovoltaic module based on a basic catalogue data, taking into account the analysis of series and shunt resistance. These resistances are searched with accuracy 0.001 Ohms, but their influence is taken into account in the electrical parameters for each iteration. In addition, the model takes into account changes in environmental parameters: solar radiation intensity and the operating temperature, for which is sought the optimal operating point of the module. This allows to perform a step towards practical applications of the model, including comparative analysis. In the literature numerical models are used to verify the functioning of the PV modules as a function of voltage or current. In the paper is included description of searching the voltage at which the operating point will achieve maximum power for given environmental parameters. This approach to the issue allows to determine the power plane, on which the inverter should move, and this was the first aim of the work. Moreover, it is therefore possible to compare different PV modules without necessity to build the test stands. The output numerical data for different PV modules can be compared with each other and the best model can be chosen to fulfil the condition of the maximum power per day for the desired geographical location. The ability to perform this kind of analysis is the second aim of the work.

  8. Genetic or chemical hypochlorhydria is associated with inflammation that modulates parietal and G-cell populations in mice.

    Science.gov (United States)

    Zavros, Yana; Rieder, Gabriele; Ferguson, Amy; Samuelson, Linda C; Merchant, Juanita L

    2002-01-01

    Reduced gastric acid predisposes the stomach to colonization by bacteria and inflammation. Therefore, we investigated how the chronic gastritis in mice made hypochlorhydric by either gastrin deficiency or omeprazole treatment modulates epithelial cell function. The gastric pathology of 16-week-old wild-type gastrin-expressing (G+/+) and gastrin-deficient (G-/-) mice maintained in conventional housing was compared. G-/- mice were then treated with antibiotics for 20 days. In a separate experiment, G+/+ mice were treated with omeprazole for 2 months or treated with omeprazole and antibiotics. Compared with the G+/+ animals, the hypochlorhydric G-/- mice showed significant inflammation that resolved after 20 days of antibiotic treatment and correlated with a decrease in bacterial overgrowth. Elevated G- and parietal-cell numbers in the G-/- mice, quantified by flow cytometry, normalized after antibiotic treatment. G+/+ mice treated with omeprazole had increased bacteria and mucosal lymphocytes that resolved after antibiotic therapy. Quantitation of the gastric cells in these omeprazole-treated mice revealed a significant increase in G- and parietal-cell numbers. On resolution of the gastritis, a decrease in parietal and gastrin-expressing (G) cells was observed despite sustained hypochlorhydria in the presence of omeprazole. Genetic or chemical hypochlorhydria predisposes the stomach to bacterial overgrowth resulting in inflammation. The specific changes in parietal and G cells correlate with the presence of inflammation and not directly with gastric acid. Thus, the normal stomach responds to inflammation by increasing the number and function of cell types that are able to maximize gastric acid output.

  9. A Standardized Chemically Modified Curcuma longa Extract Modulates IRAK-MAPK Signaling in Inflammation and Potentiates Cytotoxicity

    Directory of Open Access Journals (Sweden)

    Minakshi Rana

    2016-07-01

    Full Text Available The TLR/IL-1R pathway is a critical signaling module that is misregulated in pathologies like inflammation and cancer. Extracts from turmeric (Curcuma longa L. enriched in curcumin and carbonyls like turmerones have been shown to exert potent anti-inflammatory effects. The present study evaluated the anti-inflammatory activity, cytotoxic effect and the underlying mechanism of a novel chemically modified, non-carbonyl compound enriched Curcuma longa L. (C. longa extract (CMCE. CMCE (1 or 10 µg/mL; 14 h significantly decreased LPS (50-100 ng/mL induced TNF-α and IL-1β production in THP-1 cells, human, and mouse whole blood as measured by ELISA. LPS-induced IRAK1, MAPK activation, TLR4 expression, TLR4-MyD88 interaction and IκBα degradation were significantly reduced in CMCE pre-treated THP-1 cells as assessed by Western blotting. CMCE (30, 100 and 300 mg/kg; 10 days p.o. pre-treated and LPS (10 mg/kg challenged Swiss mice exhibited attenuated plasma TNF-α, IL-1β, nitrite, aortic iNOS expression and vascular dysfunction. In a PI permeability assay, cell lines derived from acute myeloid leukemia were most sensitive to the cytotoxic effects of CMCE. Analysis of Sub-G1 phase, Annexin V-PI positivity, loss of mitochondrial membrane potential, increased caspase-3 and PARP-1 activation confirmed CMCE induced apoptosis in HL-60 cells. IRAK inhibition also sensitized HL-60 cells to CMCE induced cytotoxicity. The present study defines the mechanism underlying the action of CMCE and suggests a therapeutic potential for its use in sepsis and leukemia.

  10. Light history modulates antioxidant and photosynthetic responses of biofilms to both natural (light) and chemical (herbicides) stressors.

    Science.gov (United States)

    Bonnineau, Chloé; Sague, Irene Gallardo; Urrea, Gemma; Guasch, Helena

    2012-05-01

    In multiple stress situations, the co-occurrence of environmental and chemical factors can influence organisms' ability to cope with toxicity. In this context, the influence of light adaptation on the response of freshwater biofilms to sudden light changes or to herbicides exposure was investigated by determining various parameters: diatom community composition, photosynthetic parameters, chlorophyll a content, antioxidant enzyme activities. Biofilms were grown in microcosms under sub-optimal, saturating, and high light intensities and showed already described characteristics of shade/light adaptation (community structure, photosynthetic adaptation, etc.). Light history modulated antioxidant and photosynthetic responses of biofilms to the stress caused by short-term exposure to sudden light changes or to herbicides. First biofilms adapted to sub-optimal light intensity (shade-adapted) were found to be more sensitive to an increase in light intensity than high-light adapted ones to a reduction in light intensity. Second, while light history influenced biofilms' response to glyphosate, it had little influence on biofilms' response to copper and none on its response to oxyfluorfen. Indeed glyphosate exposure led to a stronger decrease in photosynthetic efficiency of shade-adapted biofilms (EC(50) = 11.7 mg L(-1)) than of high-light adapted communities (EC(50) = 35.6 mg L(-1)). Copper exposure led to an activation of ascorbate peroxidase (APX) in biofilms adapted to sub-optimal and saturating light intensity while the protein content decreased in all biofilms exposed to copper. Oxyfluorfen toxicity was independent of light history provoking an increase in APX activity. In conclusion this study showed that both previous exposure to contaminants and physical habitat characteristics might influence community tolerance to disturbances strongly.

  11. Modules based on the geochemical model PHREEQC for use in scripting and programming languages

    Science.gov (United States)

    Charlton, Scott R.; Parkhurst, David L.

    2011-01-01

    The geochemical model PHREEQC is capable of simulating a wide range of equilibrium reactions between water and minerals, ion exchangers, surface complexes, solid solutions, and gases. It also has a general kinetic formulation that allows modeling of nonequilibrium mineral dissolution and precipitation, microbial reactions, decomposition of organic compounds, and other kinetic reactions. To facilitate use of these reaction capabilities in scripting languages and other models, PHREEQC has been implemented in modules that easily interface with other software. A Microsoft COM (component object model) has been implemented, which allows PHREEQC to be used by any software that can interface with a COM server—for example, Excel®, Visual Basic®, Python, or MATLAB". PHREEQC has been converted to a C++ class, which can be included in programs written in C++. The class also has been compiled in libraries for Linux and Windows that allow PHREEQC to be called from C++, C, and Fortran. A limited set of methods implements the full reaction capabilities of PHREEQC for each module. Input methods use strings or files to define reaction calculations in exactly the same formats used by PHREEQC. Output methods provide a table of user-selected model results, such as concentrations, activities, saturation indices, and densities. The PHREEQC module can add geochemical reaction capabilities to surface-water, groundwater, and watershed transport models. It is possible to store and manipulate solution compositions and reaction information for many cells within the module. In addition, the object-oriented nature of the PHREEQC modules simplifies implementation of parallel processing for reactive-transport models. The PHREEQC COM module may be used in scripting languages to fit parameters; to plot PHREEQC results for field, laboratory, or theoretical investigations; or to develop new models that include simple or complex geochemical calculations.

  12. High Throughput Exposure Modeling of Semi-Volatile Chemicals in Articles of Commerce (ACS)

    Science.gov (United States)

    Risk due to chemical exposure is a function of both chemical hazard and exposure. Near-field exposures to chemicals in consumer products are identified as the main drivers of exposure and yet are not well quantified or understood. The ExpoCast project is developing a model that e...

  13. Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM

    Directory of Open Access Journals (Sweden)

    Oprisiu Ioana

    2013-01-01

    Full Text Available Abstract The Online Chemical Modeling Environment (OCHEM, http://ochem.eu is a web-based platform that provides tools for automation of typical steps necessary to create a predictive QSAR/QSPR model. The platform consists of two major subsystems: a database of experimental measurements and a modeling framework. So far, OCHEM has been limited to the processing of individual compounds. In this work, we extended OCHEM with a new ability to store and model properties of binary non-additive mixtures. The developed system is publicly accessible, meaning that any user on the Web can store new data for binary mixtures and develop models to predict their non-additive properties. The database already contains almost 10,000 data points for the density, bubble point, and azeotropic behavior of binary mixtures. For these data, we developed models for both qualitative (azeotrope/zeotrope and quantitative endpoints (density and bubble points using different learning methods and specially developed descriptors for mixtures. The prediction performance of the models was similar to or more accurate than results reported in previous studies. Thus, we have developed and made publicly available a powerful system for modeling mixtures of chemical compounds on the Web.

  14. Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM).

    Science.gov (United States)

    Oprisiu, Ioana; Novotarskyi, Sergii; Tetko, Igor V

    2013-01-15

    The Online Chemical Modeling Environment (OCHEM, http://ochem.eu) is a web-based platform that provides tools for automation of typical steps necessary to create a predictive QSAR/QSPR model. The platform consists of two major subsystems: a database of experimental measurements and a modeling framework. So far, OCHEM has been limited to the processing of individual compounds. In this work, we extended OCHEM with a new ability to store and model properties of binary non-additive mixtures. The developed system is publicly accessible, meaning that any user on the Web can store new data for binary mixtures and develop models to predict their non-additive properties.The database already contains almost 10,000 data points for the density, bubble point, and azeotropic behavior of binary mixtures. For these data, we developed models for both qualitative (azeotrope/zeotrope) and quantitative endpoints (density and bubble points) using different learning methods and specially developed descriptors for mixtures. The prediction performance of the models was similar to or more accurate than results reported in previous studies. Thus, we have developed and made publicly available a powerful system for modeling mixtures of chemical compounds on the Web.

  15. Mathematical modelling of a flow-injection system with a membrane separation module

    NARCIS (Netherlands)

    Kolev, S.D.; Kolev, Spas D.; van der Linden, W.E.

    1992-01-01

    A mathematical model for a flow-injection system with a membrane separation module based on the axially dispersed plug flow model was developed. It takes into account the geometrical dimensions and dispersion properties of the main sections of the manifold, the mass transfer in the channels of the

  16. Accuracy analysis of the zero-order hold model for digital pulsewidth modulation

    DEFF Research Database (Denmark)

    Ma, Junpeng; Wang, Xiongfei; Blaabjerg, Frede

    2017-01-01

    This paper examines the accuracy of the zero-order hold (ZOH) model of the digital pulsewidth modulator (DPWM). The influence of the computational delay on the precision of this equivalent DPWM model is discussed in detail. A compensation method is proposed to compensate the deviation of this DPWM...

  17. An NCME Instructional Module on Latent DIF Analysis Using Mixture Item Response Models

    Science.gov (United States)

    Cho, Sun-Joo; Suh, Youngsuk; Lee, Woo-yeol

    2016-01-01

    The purpose of this ITEMS module is to provide an introduction to differential item functioning (DIF) analysis using mixture item response models. The mixture item response models for DIF analysis involve comparing item profiles across latent groups, instead of manifest groups. First, an overview of DIF analysis based on latent groups, called…

  18. Geodynamic modelling of low-buoyancy thermo-chemical plumes

    Science.gov (United States)

    Dannberg, Juliane; Sobolev, Stephan

    2015-04-01

    The Earth's biggest magmatic events that form Large Igneous Provinces are believed to originate from massive melting when hot mantle plumes rising from the lowermost mantle reach the base of the lithosphere. Classical models of thermal mantle plumes predict a flattening of the plume head to a disk-like structure, a kilometer-scale surface uplift just before the initiation of LIPs and thin plume tails. However, there are seismic observations and paleo-topography data that are difficult to explain with this classical approach. Here, using numerical models, we show that the issue can be resolved if major mantle plumes are thermo-chemical rather than purely thermal. It has been suggested a long time ago that subducted oceanic crust could be recycled by mantle plumes; and based on geochemical data, they may contain up to 15-20% of this recycled material in the form of dense eclogite, which drastically decreases their buoyancy and makes it depth-dependent. We perform numerical experiments in a 3D spherical shell geometry to investigate the dynamics of the plume ascent, the interaction between plume- and plate-driven flow and the dynamics of melting in a plume head. For this purpose, we use the finite-element code ASPECT, which allows for complex temperature-, pressure- and composition-dependent material properties. Moreover, our models incorporate phase transitions (including melting) with the accompanying rheological and density changes, Clapeyron slopes and latent heat effects for both peridotite and eclogite, mantle compressibility and a strong temperature- and depth-dependent viscosity. We demonstrate that despite their low buoyancy, such plumes can rise through the whole mantle causing only negligible surface uplift. Conditions for this ascent are high plume volume and moderate lower mantle subadiabaticity. While high plume buoyancy results in plumes directly advancing to the base of the lithosphere, plumes with slightly lower buoyancy pond in a depth of 300-400 km

  19. Thermo-hydrological and chemical (THC) modeling to support Field Test Design

    Energy Technology Data Exchange (ETDEWEB)

    Stauffer, Philip H. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Jordan, Amy B. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Harp, Dylan Robert [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Zyvoloski, George Anthony [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Boukhalfa, Hakim [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Caporuscio, Florie Andre [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Miller, Terry Ann [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Robinson, Bruce Alan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-09-30

    This report summarizes ongoing efforts to simulate coupled thermal-hydrological-chemical (THC) processes occurring within a hypothetical high-level waste (HLW) repository in bedded salt. The report includes work completed since the last project deliverable, “Coupled model for heat and water transport in a high level waste repository in salt”, a Level 2 milestone submitted to DOE in September 2013 (Stauffer et al., 2013). Since the last deliverable, there have been code updates to improve the integration of the salt module with the pre-existing code and development of quality assurance (QA) tests of constitutive functions and precipitation/dissolution reactions. Simulations of bench-scale experiments, both historical and currently in the planning stages have been performed. Additional simulations have also been performed on the drift-scale model that incorporate new processes, such as an evaporation function to estimate water vapor removal from the crushed salt backfill and isotopic fractionation of water isotopes. Finally, a draft of a journal paper on the importance of clay dehydration on water availability is included as Appendix I.

  20. Modeling multi-typed structurally viewed chemicals with the UMLS Refined Semantic Network.

    Science.gov (United States)

    Chen, Ling; Morrey, C Paul; Gu, Huanying; Halper, Michael; Perl, Yehoshua

    2009-01-01

    Chemical concepts assigned multiple "Chemical Viewed Structurally" semantic types (STs) in the Unified Medical Language System (UMLS) are subject to ambiguous interpretation. The multiple assignments may denote the fact that a specific represented chemical (combination) is a conjugate, derived via a chemical reaction of chemicals of the different types, or a complex, composed of a mixture of such chemicals. The previously introduced Refined Semantic Network (RSN) is modified to properly model these varied multi-typed chemical combinations. The RSN was previously introduced as an enhanced abstraction of the UMLS's concepts. It features new types, called intersection semantic types (ISTs), each of which explicitly captures a unique combination of ST assignments in one abstract unit. The ambiguous ISTs of different "Chemical Viewed Structurally" ISTs of the RSN are replaced with two varieties of new types, called conjugate types and complex types, which explicitly denote the nature of the chemical interactions. Additional semantic relationships help further refine that new portion of the RSN rooted at the ST "Chemical Viewed Structurally." The number of new conjugate and complex types and the amount of changes to the type assignment of chemical concepts are presented. The modified RSN, consisting of 35 types and featuring 22 new conjugate and complex types, is presented. A total of 800 (about 98%) chemical concepts representing multi-typed chemical combinations from "Chemical Viewed Structurally" STs are uniquely assigned one of the new types. An additional benefit is the identification of a number of illegal ISTs and ST assignment errors, some of which are direct violations of exclusion rules defined by the UMLS Semantic Network. The modified RSN provides an enhanced abstract view of the UMLS's chemical content. Its array of conjugate and complex types provides a more accurate model of the variety of combinations involving chemicals viewed structurally. This

  1. Modeling a Civil Event Case Study for Consequence Management Using the IMPRINT Forces Module

    Science.gov (United States)

    Gacy, Marc; Gosakan, Mala; Eckdahl, Angela; Miller, Jeffrey R.

    2012-01-01

    A critical challenge in the Consequence Management (CM) domain is the appropriate allocation of necessary and skilled military and civilian personnel and materiel resources in unexpected emergencies. To aid this process we used the Forces module in the Improved Performance Research Integration Tool (IMPRINT). This module enables analysts to enter personnel and equipment capabilities, prioritized schedules and numbers available, along with unexpected emergency requirements in order to assess force response requirements. Using a suspected terrorist threat on a college campus, we developed a test case model which exercised the capabilities of the module, including the scope and scale of operations. The model incorporates data from multiple sources, including daily schedules and frequency of events such as fire calls. Our preliminary results indicate that the model can predict potential decreases in civilian emergency response coverage due to an involved unplanned incident requiring significant portions of police, fire and civil responses teams.

  2. A Temperature-Dependent Thermal Model of IGBT Modules Suitable for Circuit-Level Simulations

    DEFF Research Database (Denmark)

    Wu, Rui; Wang, Huai; Ma, Ke

    2014-01-01

    Thermal impedance of IGBT modules may vary with operating conditions due to that the thermal conductivity and heat capacity of materials are temperature dependent. This paper proposes a Cauer thermal model for a 1700 V/1000 A IGBT module with temperature-dependent thermal resistances and thermal...... relevant reliability aspect performance. A test bench is built up with an ultra-fast infrared (IR) camera to validate the proposed thermal impedance model....... capacitances. The temperature effect is investigated by Finite Element Method (FEM) simulation based on the geometry and material information of the IGBT module. The developed model is ready for circuit-level simulation to achieve an improved accuracy of the estimation on IGBT junction temperature and its...

  3. Implementation of Model for Atmospheric Transport of Chemicals

    DEFF Research Database (Denmark)

    Chen Fredenslund, F.

    Miljøprojekt, 309; I tilknytning til hovedrapporten Environmental Exposure Assessment of Chemicals (Miljøprojekt, 306) er udgivet i alt 5 tekniske bilagsrapporter, alle i serien Miljøprojekt.......Miljøprojekt, 309; I tilknytning til hovedrapporten Environmental Exposure Assessment of Chemicals (Miljøprojekt, 306) er udgivet i alt 5 tekniske bilagsrapporter, alle i serien Miljøprojekt....

  4. Fate Model for Organic Chemicals in Sewage Treatment Plants

    DEFF Research Database (Denmark)

    Mikkelsen, J.

    Miljøprojekt, 308; I tilknytning til hovedrapporten Environmental Exposure Assessment of Chemicals (Miljøprojekt, 306) er udgivet i alt 5 tekniske bilagsrapporter, alle i serien Miljøprojekt.......Miljøprojekt, 308; I tilknytning til hovedrapporten Environmental Exposure Assessment of Chemicals (Miljøprojekt, 306) er udgivet i alt 5 tekniske bilagsrapporter, alle i serien Miljøprojekt....

  5. A simple model for the distribution and fate of organic chemicals in a landfill: MOCLA

    DEFF Research Database (Denmark)

    Kjeldsen, Peter; Christensen, Thomas Højlund

    2001-01-01

    A simple mathematical model (MOCLA: Model for Organic Chemicals in Landfills) is presented, describing the distribution of organic chemicals between leachate, gas and solid waste. The model also predicts the fate of the chemicals in terms of emissions with leachate and landfill gas and in terms...... of degradation and transformation in the landfill. Local equilibrium is assumed for the distribution of the chemicals in the landfill as expressed by Henry’s Law for the leachate-gas interface, and by the linear partition coefficient based on the waste solid organic carbon content for the waste......-leachate interface. Degradation of the chemicals is expressed as a first order reaction. Annual specific leachate and gas generation data in combination with data on landfill area and volume allow for prediction of main emission routes. Model simulations involving two landfill scenarios for a number of chemicals...

  6. Modeling And Comparison Study Of Modules In Open Source Lms Platforms With Cmapstool

    Directory of Open Access Journals (Sweden)

    Oscar Sanjuan

    2010-12-01

    Full Text Available This work is part of a first phase of the project “DOMAIN SPECIFIC MODELING FOR THE LEARNING OBJECTS BUILD PLATFORM-INDEPENDENT " and seeks to make a comparison between Open Source LMS to get a first approximation of common modules them, and then start building the ontology compatible with all LMS studied, for that reason this paper is organized as follows: 1.Select Tools to work. 2. Contextualization of LMS tools to work. 3. Leaning Objects. 4. Structure of the LMS. 5. LMS ratings. 6. Creating the map of knowledge for each LMS. 7. Comparison between the LMS modules modeled and 8. Conclusions

  7. Attentional Resource Allocation and Cultural Modulation in a Computational Model of Ritualized Behavior

    DEFF Research Database (Denmark)

    Nielbo, Kristoffer Laigaard; Sørensen, Jesper

    2016-01-01

    ritualized behaviors are perceptually similar across a range of behavioral domains, symbolically mediated experience-dependent information (so-called cultural priors) modulate perception such that communal ceremonies appear coherent and culturally meaningful, while compulsive behaviors remain incoherent and......, in some cases, pathological. In this study, we extend a qualitative model of human action perception and understanding to include ritualized behavior. Based on previous experimental and computational studies, the model was simulated using instrumental and ritualized representations of realistic motor...... behavioral experiments might fail to capture modulation effects of cultural priors and that cultural priors in general reduce the chaoticity of time dependent action processing....

  8. Experience Modulates Vicarious Freezing in Rats : A Model for Empathy

    NARCIS (Netherlands)

    Atsak, Piray; Orre, Marie; Bakker, Petra; Cerliani, Leonardo; Roozendaal, Benno; Gazzola, Valeria; Moita, Marta; Keysers, Christian

    2011-01-01

    The study of the neural basis of emotional empathy has received a surge of interest in recent years but mostly employing human neuroimaging. A simpler animal model would pave the way for systematic single cell recordings and invasive manipulations of the brain regions implicated in empathy. Recent

  9. Cholinergic modulation of cognitive processing: insights drawn from computational models

    Directory of Open Access Journals (Sweden)

    Ehren L Newman

    2012-06-01

    Full Text Available Acetylcholine plays an important role in cognitive function, as shown by pharmacological manipulations that impact working memory, attention, episodic memory and spatial memory function. Acetylcholine also shows striking modulatory influences on the cellular physiology of hippocampal and cortical neurons. Modeling of neural circuits provides a framework for understanding how the cognitive functions may arise from the influence of acetylcholine on neural and network dynamics. We review the influences of cholinergic manipulations on behavioral performance in working memory, attention, episodic memory and spatial memory tasks, the physiological effects of acetylcholine on neural and circuit dynamics, and the computational models that provide insight into the functional relationships between the physiology and behavior. Specifically, we discuss the important role of acetylcholine in governing mechanisms of active maintenance in working memory tasks and in regulating network dynamics important for effective processing of stimuli in attention and episodic memory tasks. We also propose that theta rhythm play a crucial role as an intermediary between the physiological influences of acetylcholine and behavior in episodic and spatial memory tasks. We conclude with a synthesis of the existing modeling work and highlight future directions that are likely to be rewarding given the existing state of the literature for both empiricists and modelers.

  10. Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Vinicius M. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Muratov, Eugene [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Laboratory of Theoretical Chemistry, A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa 65080 (Ukraine); Fourches, Denis [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Strickland, Judy; Kleinstreuer, Nicole [ILS/Contractor Supporting the NTP Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), P.O. Box 13501, Research Triangle Park, NC 27709 (United States); Andrade, Carolina H. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Tropsha, Alexander, E-mail: alex_tropsha@unc.edu [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States)

    2015-04-15

    Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few rigorously validated QSAR models with defined applicability domains (AD) that were developed using a large group of chemically diverse compounds. In this study, we have aimed to compile, curate, and integrate the largest publicly available dataset related to chemically-induced skin sensitization, use this data to generate rigorously validated and QSAR models for skin sensitization, and employ these models as a virtual screening tool for identifying putative sensitizers among environmental chemicals. We followed best practices for model building and validation implemented with our predictive QSAR workflow using Random Forest modeling technique in combination with SiRMS and Dragon descriptors. The Correct Classification Rate (CCR) for QSAR models discriminating sensitizers from non-sensitizers was 71–88% when evaluated on several external validation sets, within a broad AD, with positive (for sensitizers) and negative (for non-sensitizers) predicted rates of 85% and 79% respectively. When compared to the skin sensitization module included in the OECD QSAR Toolbox as well as to the skin sensitization model in publicly available VEGA software, our models showed a significantly higher prediction accuracy for the same sets of external compounds as evaluated by Positive Predicted Rate, Negative Predicted Rate, and CCR. These models were applied to identify putative chemical hazards in the Scorecard database of possible skin or sense organ toxicants as primary candidates for experimental validation. - Highlights: • It was compiled the largest publicly-available skin sensitization dataset. • Predictive QSAR models were developed for skin sensitization. • Developed models have higher prediction accuracy than OECD QSAR Toolbox. • Putative

  11. Evaluation of the sectional aerosol microphysics module SALSA implementation in ECHAM5-HAM aerosol-climate model

    Directory of Open Access Journals (Sweden)

    T. Bergman

    2012-06-01

    Full Text Available We present the implementation and evaluation of a sectional aerosol microphysics module SALSA within the aerosol-climate model ECHAM5-HAM. This aerosol microphysics module has been designed to be flexible and computationally efficient so that it can be implemented in regional or global scale models. The computational efficiency has been achieved by minimising the number of variables needed to describe the size and composition distribution. The aerosol size distribution is described using 10 size classes with parallel sections which can have different chemical compositions. Thus in total, the module tracks 20 size sections which cover diameters ranging from 3 nm to 10 μm and are divided into three subranges, each with an optimised selection of processes and compounds.

    The implementation of SALSA into ECHAM5-HAM includes the main aerosol processes in the atmosphere: emissions, removal, radiative effects, liquid and gas phase sulphate chemistry, and the aerosol microphysics. The aerosol compounds treated in the module are sulphate, organic carbon, sea salt, black carbon, and mineral dust. In its default configuration, ECHAM5-HAM treats aerosol size distribution using the modal method. In this implementation, the aerosol processes were converted to be used in a sectional model framework.

    The ability of the module to describe the global aerosol properties was evaluated by comparing against (1 measured continental and marine size distributions, (2 observed variability of continental number concentrations, (3 measured sulphate, organic carbon, black carbon and sea-salt mass concentrations, (4 observations of aerosol optical depth (AOD and other aerosol optical properties from satellites and AERONET network, (5 global aerosol budgets and concentrations from previous model studies, and (6 model results using M7, which is the default aerosol microphysics module in ECHAM5-HAM.

    The evaluation shows that the global aerosol

  12. Model documentation, Coal Market Module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-01-01

    This report documents the objectives and the conceptual and methodological approach used in the development of the National Energy Modeling System`s (NEMS) Coal Market Module (CMM) used to develop the Annual Energy Outlook 1998 (AEO98). This report catalogues and describes the assumptions, methodology, estimation techniques, and source code of CMM`s two submodules. These are the Coal Production Submodule (CPS) and the Coal Distribution Submodule (CDS). CMM provides annual forecasts of prices, production, and consumption of coal for NEMS. In general, the CDS integrates the supply inputs from the CPS to satisfy demands for coal from exogenous demand models. The international area of the CDS forecasts annual world coal trade flows from major supply to major demand regions and provides annual forecasts of US coal exports for input to NEMS. Specifically, the CDS receives minemouth prices produced by the CPS, demand and other exogenous inputs from other NEMS components, and provides delivered coal prices and quantities to the NEMS economic sectors and regions.

  13. General 3D Lumped Thermal Model with Various Boundary Conditions for High Power IGBT Modules

    OpenAIRE

    Bahman, Amir Sajjad; Ma, Ke; Blaabjerg, Frede

    2016-01-01

    Accurate thermal dynamics modeling of high power Insulated Gate Bipolar Transistor (IGBT) modules is important information for the reliability analysis and thermal design of power electronic systems. However, the existing thermal models have their limits to correctly predict these complicated thermal behaviors in the IGBTs. In this paper, a new three-dimensional (3D) lumped thermal model is proposed, which can easily be characterized from Finite Element Methods (FEM) based simulation and acqu...

  14. T-section glulam timber bridge modules : modeling and performance

    Science.gov (United States)

    Paul A. Morgan; Steven E. Taylor; Michael A. Ritter; John M. Franklin

    1999-01-01

    This paper describes the design, modeling, and testing of two portable timber bridges, each consisting of two noninterconnected longitudinal glued-laminated timber (glulam) deck panels 1.8 m (6 ft) wide. One bridge is 12.2 m (40 ft) long while the other bridge is 10.7 m (35 ft) long. The deck panels are fabricated in a unique double-tee cross section. The bridges...

  15. Terrain Mechanics and Modeling Research Program: Enhanced Vehicle Dynamics Module

    Science.gov (United States)

    2009-05-01

    drive wheel (=1) or a towed wheel (=0). All road wheels inside a track envelope should be designated as drive wheels. CDWHLS(j): Damping coefficient...Prior to VEHDYN 4.0, there were two types of wheels— towed and driven. To model the vehicle underside, a new wheel type was created—the UID wheel. It is...gle traction element. Since the era of extensive laboratory dynamometer testing and the development of the WES numeric, many aspects of the ERDC

  16. CONSISTENT USE OF THE KALMAN FILTER IN CHEMICAL TRANSPORT MODELS (CTMS) FOR DEDUCING EMISSIONS

    Science.gov (United States)

    Past research has shown that emissions can be deduced using observed concentrations of a chemical, a Chemical Transport Model (CTM), and the Kalman filter in an inverse modeling application. An expression was derived for the relationship between the "observable" (i.e., the con...

  17. Combined physical and chemical nonequilibrium transport model: Analytical solution, moments, and application to colloids

    Science.gov (United States)

    The transport of solutes and colloids in porous media is influenced by a variety of physical and chemical nonequilibrium processes. A combined physical–chemical nonequilibrium (PCNE) model was therefore used to describe general mass transport. The model partitions the pore space into “mobile” and “i...

  18. A mathematical model and simulation results of plasma enhanced chemical vapor deposition of silicon nitride films

    NARCIS (Netherlands)

    Konakov, S.A.; Krzhizhanovskaya, V.V.

    2015-01-01

    We developed a mathematical model of Plasma Enhanced Chemical Vapor Deposition (PECVD) of silicon nitride thin films from SiH4-NH3-N2-Ar mixture, an important application in modern materials science. Our multiphysics model describes gas dynamics, chemical physics, plasma physics and electrodynamics.

  19. Two-Dimensional Subsurface Flow, Fate and Transport of Microbes and Chemicals (2DFATMIC) Model

    Science.gov (United States)

    This model simulates subsurface flow, fate, and transport of contaminants that are undergoing chemical or biological transformations. This model is applicable to transient conditions in both saturated and unsaturated zones.

  20. Jitter model and signal processing techniques for pulse width modulation optical recording

    Science.gov (United States)

    Liu, Max M.-K.

    1991-01-01

    A jitter model and signal processing techniques are discussed for data recovery in Pulse Width Modulation (PWM) optical recording. In PWM, information is stored through modulating sizes of sequential marks alternating in magnetic polarization or in material structure. Jitter, defined as the deviation from the original mark size in the time domain, will result in error detection if it is excessively large. A new approach is taken in data recovery by first using a high speed counter clock to convert time marks to amplitude marks, and signal processing techniques are used to minimize jitter according to the jitter model. The signal processing techniques include motor speed and intersymbol interference equalization, differential and additive detection, and differential and additive modulation.

  1. Modeling strength loss in wood by chemical composition. Part I, An individual component model for southern pine

    Science.gov (United States)

    J. E. Winandy; P. K. Lebow

    2001-01-01

    In this study, we develop models for predicting loss in bending strength of clear, straight-grained pine from changes in chemical composition. Although significant work needs to be done before truly universal predictive models are developed, a quantitative fundamental relationship between changes in chemical composition and strength loss for pine was demonstrated. In...

  2. Some Sensitivity Studies of Chemical Transport Simulated in Models of the Soil-Plant-Litter System

    Energy Technology Data Exchange (ETDEWEB)

    Begovich, C.L.

    2002-10-28

    Fifteen parameters in a set of five coupled models describing carbon, water, and chemical dynamics in the soil-plant-litter system were varied in a sensitivity analysis of model response. Results are presented for chemical distribution in the components of soil, plants, and litter along with selected responses of biomass, internal chemical transport (xylem and phloem pathways), and chemical uptake. Response and sensitivity coefficients are presented for up to 102 model outputs in an appendix. Two soil properties (chemical distribution coefficient and chemical solubility) and three plant properties (leaf chemical permeability, cuticle thickness, and root chemical conductivity) had the greatest influence on chemical transport in the soil-plant-litter system under the conditions examined. Pollutant gas uptake (SO{sub 2}) increased with change in plant properties that increased plant growth. Heavy metal dynamics in litter responded to plant properties (phloem resistance, respiration characteristics) which induced changes in the chemical cycling to the litter system. Some of the SO{sub 2} and heavy metal responses were not expected but became apparent through the modeling analysis.

  3. Evaluation of the performance of four chemical transport models in predicting the aerosol chemical composition in Europe in 2005

    Directory of Open Access Journals (Sweden)

    M. Prank

    2016-05-01

    Full Text Available Four regional chemistry transport models were applied to simulate the concentration and composition of particulate matter (PM in Europe for 2005 with horizontal resolution  ∼  20 km. The modelled concentrations were compared with the measurements of PM chemical composition by the European Monitoring and Evaluation Programme (EMEP monitoring network. All models systematically underestimated PM10 and PM2.5 by 10–60 %, depending on the model and the season of the year, when the calculated dry PM mass was compared with the measurements. The average water content at laboratory conditions was estimated between 5 and 20 % for PM2.5 and between 10 and 25 % for PM10. For majority of the PM chemical components, the relative underestimation was smaller than it was for total PM, exceptions being the carbonaceous particles and mineral dust. Some species, such as sea salt and NO3−, were overpredicted by the models. There were notable differences between the models' predictions of the seasonal variations of PM, mainly attributable to different treatments or omission of some source categories and aerosol processes. Benzo(apyrene concentrations were overestimated by all the models over the whole year. The study stresses the importance of improving the models' skill in simulating mineral dust and carbonaceous compounds, necessity for high-quality emissions from wildland fires, as well as the need for an explicit consideration of aerosol water content in model–measurement comparison.

  4. Measurements of tropospheric HO2 and RO2 by oxygen dilution modulation and chemical ionization mass spectrometry

    Directory of Open Access Journals (Sweden)

    J. S. Olson

    2011-04-01

    Full Text Available An improved method for the measurement of hydroperoxy radicals (HO2 and organic peroxy radicals (RO2, where R is any organic group has been developed that combines two previous chemical conversion/chemical ionization mass spectrometry (CIMS peroxy radical measurement techniques. Applicable to both ground-based and aircraft platforms, the method provides good separation between HO2 and RO2, and frequent measurement capability with observations of both HO2 and HO2 + RO2 amounts each minute. These improvements allow for analyses of measured [HO2]/[HO2 + RO2] ratios on timescales relevant to tropospheric photochemistry. By varying both [NO] and [O2] simultaneously in the chemical conversion region of the PeRCIMS (Peroxy Radical CIMS inlet, the method exploits the changing conversion efficiency of RO2 to HO2 under different inlet [NO]/[O2] to selectively observe either primarily HO2 or the sum of HO2 and RO2. Two modes of operation have been established for ambient measurements: in the first half of the minute, RO2 radicals are measured at close to 100% efficiency along with HO2 radicals (low [NO]/[O2] = 2.53 × 10−5 and in the second half of the minute, HO2 is detected while the majority of ambient RO2 radicals are measured with low efficiency, approximately 15% (high [NO]/[O2] = 6.80 × 10−4. The method has been tested extensively in the laboratory under various conditions and for a variety of organic peroxy radicals relevant to the atmosphere and the results of these tests are presented. The modified PeRCIMS instrument has been deployed successfully using the new measurement technique on a number of aircraft campaigns, including on the NSF/NCAR C-130 during the MIRAGE-Mex and NASA INTEX-B field campaigns in the spring of 2006. A brief comparison of the peroxy radical measurements during these campaigns to a photochemical box model indicates good agreement under tropospheric conditions where NOx (NO + NO2 concentrations are lower than 0.5 ppb

  5. Ghrelin modulates testicular damage in a cryptorchid mouse model

    Science.gov (United States)

    Boekelheide, Kim; Sigman, Mark; Hall, Susan J.; Hwang, Kathleen

    2017-01-01

    Cryptorchidism or undescended testis (UDT) is a common congenital abnormality associated with increased risk for developing male infertility and testicular cancer. This study elucidated the effects of endogenous ghrelin or growth hormone secretagogue receptor (GHSR) deletion on mouse reproductive performance and evaluated the ability of ghrelin to prevent testicular damage in a surgical cryptorchid mouse model. Reciprocal matings with heterozygous/homozygous ghrelin and GHSR knockout mice were performed. Litter size and germ cell apoptosis were recorded and testicular histological evaluations were performed. Wild type and GHSR knockout adult mice were subjected to creation of unilateral surgical cryptorchidism that is a model of heat-induced germ cell death. All mice were randomly separated into two groups: treatment with ghrelin or with saline. To assess testicular damage, the following endpoints were evaluated: testis weight, seminiferous tubule diameter, percentage of seminiferous tubules with spermatids and with multinucleated giant cells. Our findings indicated that endogenous ghrelin deletion altered male fertility. Moreover, ghrelin treatment ameliorated the testicular weight changes caused by surgically induced cryptorchidism. Testicular histopathology revealed a significant preservation of spermatogenesis and seminiferous tubule diameter in the ghrelin-treated cryptorchid testes of GHSR KO mice, suggesting that this protective effect of ghrelin was mediated by an unknown mechanism. In conclusion, ghrelin therapy could be useful to suppress testicular damage induced by hyperthermia, and future investigations will focus on the underlying mechanisms by which ghrelin mitigates testicular damage. PMID:28542403

  6. A simplified ab initio cosmic-ray modulation model: construction and predictive capabilities

    Science.gov (United States)

    Moloto, Katlego; Burger, Renier; Engelbrecht, Nicholas

    2016-07-01

    A simplified ab initio approach is followed to model cosmic-ray modulation using a steady-state three-dimensional stochastic solver of the Parker transport equation. Standard diffusion coefficients based on Quasilinear Theory (QLT) and Nonlinear Guiding Center Theory (NLGC) are used. The spatial dependence of turbulence quantities required as input for the drift- and diffusion coefficients, follow from parametric fits to results from a turbulence transport model. Effective values are used for the solar wind speed, magnetic field magnitude and tilt angle in the modulation model. The unusually high cosmic-ray intensities observed during the 2009 solar minimum follow naturally from the current model for most of the energies considered. This demonstrates that changes in turbulence contribute significantly to than usual cosmic-ray intensities during the 2009 solar minimum. We also discuss and illustrate how this model can be used to predict future cosmic-ray intensities, and comment on the reliability of such predictions.

  7. A PDF closure model for compressible turbulent chemically reacting flows

    Science.gov (United States)

    Kollmann, W.

    1992-01-01

    The objective of the proposed research project was the analysis of single point closures based on probability density function (pdf) and characteristic functions and the development of a prediction method for the joint velocity-scalar pdf in turbulent reacting flows. Turbulent flows of boundary layer type and stagnation point flows with and without chemical reactions were be calculated as principal applications. Pdf methods for compressible reacting flows were developed and tested in comparison with available experimental data. The research work carried in this project was concentrated on the closure of pdf equations for incompressible and compressible turbulent flows with and without chemical reactions.

  8. Modeling of chemical vapor deposition. I. General considerations

    Science.gov (United States)

    Korec, J.; Heyen, M.

    1982-12-01

    In this study a general analysis of chemical vapor deposition (CVD) processes carried out in open flow systems is presented. In this treatment the successive process steps, namely mass transport in the gas phase, adsorption, chemical reaction and surface diffusion are included. The proposed approach allows computation of the activity of the material to be deposited; this quantity is determined by a balance between the rates of gas phase diffusion and of surface processes. An expression is presented relating the activity near the interface to the growth rate of the deposited layer. It is shown that the same approach can be used for etching conditions.

  9. Noise-induced modulation of the relaxation kinetics around a non-equilibrium steady state of non-linear chemical reaction networks.

    Science.gov (United States)

    Ramaswamy, Rajesh; Sbalzarini, Ivo F; González-Segredo, Nélido

    2011-01-28

    Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confinement increases the lifetimes of all species that are involved in any non-linear reaction as a reactant. Burst monotonically increases or decreases lifetimes. Competition between burst-induced and confinement-induced modulation may hence lead to a non-monotonic modulation. We quantify lifetime as the integral of the time autocorrelation function (ACF) of concentration fluctuations around a non-equilibrium steady state of the reaction network. Furthermore, we look at the first and second derivatives of the ACF, each of which is affected in opposite ways by burst and confinement. This allows discriminating between these two noise sources. We analytically derive the ACF from the linear Fokker-Planck approximation of the chemical master equation in order to establish a baseline for the burst-induced modulation at low confinement. Effects of higher confinement are then studied using a partial-propensity stochastic simulation algorithm. The results presented here may help understand the mechanisms that deviate stochastic kinetics from its deterministic counterpart. In addition, they may be instrumental when using fluorescence-lifetime imaging microscopy (FLIM) or fluorescence-correlation spectroscopy (FCS) to measure confinement and burst in systems with known reaction rates, or, alternatively, to correct for the effects of confinement and burst when experimentally measuring reaction rates.

  10. Noise-induced modulation of the relaxation kinetics around a non-equilibrium steady state of non-linear chemical reaction networks.

    Directory of Open Access Journals (Sweden)

    Rajesh Ramaswamy

    2011-01-01

    Full Text Available Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confinement increases the lifetimes of all species that are involved in any non-linear reaction as a reactant. Burst monotonically increases or decreases lifetimes. Competition between burst-induced and confinement-induced modulation may hence lead to a non-monotonic modulation. We quantify lifetime as the integral of the time autocorrelation function (ACF of concentration fluctuations around a non-equilibrium steady state of the reaction network. Furthermore, we look at the first and second derivatives of the ACF, each of which is affected in opposite ways by burst and confinement. This allows discriminating between these two noise sources. We analytically derive the ACF from the linear Fokker-Planck approximation of the chemical master equation in order to establish a baseline for the burst-induced modulation at low confinement. Effects of higher confinement are then studied using a partial-propensity stochastic simulation algorithm. The results presented here may help understand the mechanisms that deviate stochastic kinetics from its deterministic counterpart. In addition, they may be instrumental when using fluorescence-lifetime imaging microscopy (FLIM or fluorescence-correlation spectroscopy (FCS to measure confinement and burst in systems with known reaction rates, or, alternatively, to correct for the effects of confinement and burst when experimentally measuring reaction rates.

  11. Model documentation coal market module of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-03-01

    This report documents the approaches used in developing the Annual Energy Outlook 1995 (AEO95). This report catalogues and describes the assumptions, methodology, estimation techniques, and source code of the coal market module`s three submodules. These are the Coal Production Submodule (CPS), the Coal Export Submodule (CES), the Coal Expert Submodule (CES), and the Coal Distribution Submodule (CDS).

  12. A gastrointestinal rotavirus infection mouse model for immune modulation studies

    Directory of Open Access Journals (Sweden)

    van Amerongen Geert

    2011-03-01

    Full Text Available Abstract Background Rotaviruses are the single most important cause of severe diarrhea in young children worldwide. The current study was conducted to assess whether colostrum containing rotavirus-specific antibodies (Gastrogard-R® could protect against rotavirus infection. In addition, this illness model was used to study modulatory effects of intervention on several immune parameters after re-infection. Methods BALB/c mice were treated by gavage once daily with Gastrogard-R® from the age of 4 to 10 days, and were inoculated with rhesus rotavirus (RRV at 7 days of age. A secondary inoculation with epizootic-diarrhea infant-mouse (EDIM virus was administered at 17 days of age. Disease symptoms were scored daily and viral shedding was measured in fecal samples during the post-inoculation periods. Rotavirus-specific IgM, IgG and IgG subclasses in serum, T cell proliferation and rotavirus-specific delayed-type hypersensitivity (DTH responses were also measured. Results Primary inoculation with RRV induced a mild but consistent level of diarrhea during 3-4 days post-inoculation. All mice receiving Gastrogard-R® were 100% protected against rotavirus-induced diarrhea. Mice receiving both RRV and EDIM inoculation had a lower faecal-viral load following EDIM inoculation then mice receiving EDIM alone or Gastrogard-R®. Mice receiving Gastrogard-R® however displayed an enhanced rotavirus-specific T-cell proliferation whereas rotavirus-specific antibody subtypes were not affected. Conclusions Preventing RRV-induced diarrhea by Gastrogard-R® early in life showed a diminished protection against EDIM re-infection, but a rotavirus-specific immune response was developed including both B cell and T cell responses. In general, this intervention model can be used for studying clinical symptoms as well as the immune responses required for protection against viral re-infection.

  13. Detailed Chemical Kinetic Modeling of Diesel Combustion with Oxygenated Fuels

    Energy Technology Data Exchange (ETDEWEB)

    Curran, H J; Fisher, E M; Glaude, P-A; Marinov, N M; Pitz, W J; Westbrook, C K; Flynn, P F; Durrett, R P; zur Loye, A O; Akinyemi, O C; Dryer, F L

    2000-01-11

    Emission standards for diesel engines in vehicles have been steadily reduced in recent years, and a great deal of research and development effort has been focused on reducing particulate and nitrogen oxide emissions. One promising approach to reducing emissions involves the addition of oxygen to the fuel, generally by adding an oxygenated compound to the normal diesel fuel. Miyamoto et al. [1] showed experimentally that particulate levels can be significantly reduced by adding oxygenated species to the fuel. They found the Bosch smoke number (a measure of the particulate or soot levels in diesel exhaust) falls from about 55% for conventional diesel fuel to less than 1% when the oxygen content of the fuel is above about 25% by mass, as shown in Figure 1. It has been well established that addition of oxygenates to automotive fuel, including both diesel fuel as well as gasoline, reduces NOx and CO emissions by reducing flame temperatures. This is the basis for addition of oxygenates to produce reformulated gasoline in selected portions of the country. Of course, this is also accompanied by a slight reduction in fuel economy. A new overall picture of diesel combustion has been developed by Dec [2], in which laser diagnostic studies identified stages in diesel combustion that had not previously been recognized. These stages are summarized in Figure 2. The evolution of the diesel spray is shown, starting as a liquid jet that vaporizes and entrains hot air from the combustion chamber. This relatively steady process continues as long as fuel is being injected. In particular, Dec showed that the fuel spray vaporizes and mixes with air and products of earlier combustion to provide a region in which a gas phase, premixed fuel-rich ignition and burn occurs. The products of this ignition are then observed experimentally to lead rapidly to formation of soot particles, which subsequently are consumed in a diffusion flame. Recently, Flynn et al. [3] used a chemical kinetic and

  14. Chemical structures and theoretical models of lean premixed ...

    African Journals Online (AJOL)

    To better understand the chemistry involved in the lean-fuel combustion, the chemical structure of lean premixed propene-oxygen-nitrogen flames stabilized on a flat-flame burner at atmospheric pressure was determined experimentally. The species mole fraction profiles were also computed by the Premix code and three ...

  15. Clay Modeling versus Written Modules as Effective Interventions in Understanding Human Anatomy

    Science.gov (United States)

    Bareither, Mary Lou; Arbel, Vered; Growe, Meghan; Muszczynski, Emily; Rudd, Adam; Marone, Jane R.

    2013-01-01

    The effectiveness of clay modeling to written modules is examined to determine the degree of improvement in learning and retention of anatomical 3D relationships among students with different learning preferences. Thirty-nine undergraduate students enrolled in a cadaver dissection course completed a pre-assessment examination and the VARK…

  16. Air gap membrane distillation. 2. Model validation and hollow fibre module performance analysis

    NARCIS (Netherlands)

    Guijt, C.M.; Meindersma, G.W.; Reith, T.; de Haan, A.B.

    2005-01-01

    In this paper the experimental results of counter current flow air gap membrane distillation experiments are presented and compared with predictive model calculations. Measurements were carried out with a cylindrical test module containing a single hollow fibre membrane in the centre and a

  17. New tools in modulating Maillard reaction from model systems to food

    NARCIS (Netherlands)

    Troise, A.D.

    2015-01-01

    New tools in modulating Maillard reaction from model systems to food
    The Maillard reaction (MR) supervises the final quality of foods and occupies a prominent place in food science. The first stable compounds, the Amadori rearrangement products

  18. Modeling of carrier transport in multi-quantum-well p-i-n modulators

    DEFF Research Database (Denmark)

    Højfeldt, Sune; Mørk, Jesper

    2002-01-01

    The dynamical properties of InGaAsP multi-quantum-well electroabsorption modulators are investigated using a comprehensive numerical device model. We calculate the time-dependent sweep-out of photo-generated carriers and the corresponding time-dependent absorption change. The sweep...

  19. THP-1 cell line: an in vitro cell model for immune-modulation approach : Review

    NARCIS (Netherlands)

    Chanput, W.; Mes, J.J.; Wichers, H.J.

    2014-01-01

    THP-1 is a human leukemia monocytic cell line, which has been extensively used to study monocyte/macrophage functions, mechanisms, signaling pathways, and nutrient and drug transport. This cell line has become a common model to estimate modulation of monocyte and macrophage activities. This review

  20. Electro-thermal modeling of high power IGBT module short-circuits with experimental validation

    DEFF Research Database (Denmark)

    Wu, Rui; Iannuzzo, Francesco; Wang, Huai

    2015-01-01

    A novel Insulated Gate Bipolar Transistor (IGBT) electro-thermal modeling approach involving PSpice and ANSYS/Icepak with both high accuracy and simulation speed has been presented to study short-circuit of a 1.7 kV/1 kA commercial IGBT module. The approach successfully predicts the current...

  1. LGMCAD, a Solute Transport Module of the Groundwater Model for the Netherlands. User's Manual

    NARCIS (Netherlands)

    Uffink GJM; LBG

    1999-01-01

    This report describes the input files for the program LGMCAD, which is the solute transport module of the National Groundwater Model for the Netherlands (LGM). Additionally, several accompanying programs are described. SHOWCLOUD is a program to display the location of the cloud of particles on the

  2. Accuracy Analysis of the Zero-Order Hold Model for Digital Pulsewidth Modulation

    DEFF Research Database (Denmark)

    Ma, Junpeng; Wang, Xiongfei; Blaabjerg, Frede

    2018-01-01

    This paper analyzes the accuracy of the zero-order hold (ZOH) model for the digital pulsewidth modulator (DPWM) in the s-domain. The s-domain model and the exact z-domain model for the control loop of the single-phase inverter with L-type filter is elaborated for quantifying the deviation...... of the ZOH model for DPWM. The influence of the different computational delay and duty-cycle update modes on this deviation is analyzed in detail. The compensation method for this deviation of the ZOH model is proposed for accurately predicting the stability region of the control system in the s...

  3. Immune response modulation by curcumin in a latex allergy model

    Directory of Open Access Journals (Sweden)

    Raju Raghavan

    2007-01-01

    Full Text Available Abstract Background There has been a worldwide increase in allergy and asthma over the last few decades, particularly in industrially developed nations. This resulted in a renewed interest to understand the pathogenesis of allergy in recent years. The progress made in the pathogenesis of allergic disease has led to the exploration of novel alternative therapies, which include herbal medicines as well. Curcumin, present in turmeric, a frequently used spice in Asia has been shown to have anti-allergic and inflammatory potential. Methods We used a murine model of latex allergy to investigate the role of curcumin as an immunomodulator. BALB/c mice were exposed to latex allergens and developed latex allergy with a Th2 type of immune response. These animals were treated with curcumin and the immunological and inflammatory responses were evaluated. Results Animals exposed to latex showed enhanced serum IgE, latex specific IgG1, IL-4, IL-5, IL-13, eosinophils and inflammation in the lungs. Intragastric treatment of latex-sensitized mice with curcumin demonstrated a diminished Th2 response with a concurrent reduction in lung inflammation. Eosinophilia in curcumin-treated mice was markedly reduced, co-stimulatory molecule expression (CD80, CD86, and OX40L on antigen-presenting cells was decreased, and expression of MMP-9, OAT, and TSLP genes was also attenuated. Conclusion These results suggest that curcumin has potential therapeutic value for controlling allergic responses resulting from exposure to allergens.

  4. 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.

  5. Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules.

    Science.gov (United States)

    Murrell, Daniel S; Cortes-Ciriano, Isidro; van Westen, Gerard J P; Stott, Ian P; Bender, Andreas; Malliavin, Thérèse E; Glen, Robert C

    2015-01-01

    In silico predictive models have proved to be valuable for the optimisation of compound potency, selectivity and safety profiles in the drug discovery process. camb is an R package that provides an environment for the rapid generation of quantitative Structure-Property and Structure-Activity models for small molecules (including QSAR, QSPR, QSAM, PCM) and is aimed at both advanced and beginner R users. camb's capabilities include the standardisation of chemical structure representation, computation of 905 one-dimensional and 14 fingerprint type descriptors for small molecules, 8 types of amino acid descriptors, 13 whole protein sequence descriptors, filtering methods for feature selection, generation of predictive models (using an interface to the R package caret), as well as techniques to create model ensembles using techniques from the R package caretEnsemble). Results can be visualised through high-quality, customisable plots (R package ggplot2). Overall, camb constitutes an open-source framework to perform the following steps: (1) compound standardisation, (2) molecular and protein descriptor calculation, (3) descriptor pre-processing and model training, visualisation and validation, and (4) bioactivity/property prediction for new molecules. camb aims to speed model generation, in order to provide reproducibility and tests of robustness. QSPR and proteochemometric case studies are included which demonstrate camb's application.Graphical abstractFrom compounds and data to models: a complete model building workflow in one package.

  6. Tidally modulated eruptions on Enceladus: Cassini ISS observations and models

    Energy Technology Data Exchange (ETDEWEB)

    Nimmo, Francis [Department of Earth and Planetary Sciences, University of California, Santa Cruz, CA 95064 (United States); Porco, Carolyn; Mitchell, Colin, E-mail: carolyn@ciclops.org [CICLOPS, Space Science Institute, Boulder, CO 80304 (United States)

    2014-09-01

    We use images acquired by the Cassini Imaging Science Subsystem (ISS) to investigate the temporal variation of the brightness and height of the south polar plume of Enceladus. The plume's brightness peaks around the moon's apoapse, but with no systematic variation in scale height with either plume brightness or Enceladus' orbital position. We compare our results, both alone and supplemented with Cassini near-infrared observations, with predictions obtained from models in which tidal stresses are the principal control of the eruptive behavior. There are three main ways of explaining the observations: (1) the activity is controlled by right-lateral strike slip motion; (2) the activity is driven by eccentricity tides with an apparent time delay of about 5 hr; (3) the activity is driven by eccentricity tides plus a 1:1 physical libration with an amplitude of about 0.°8 (3.5 km). The second hypothesis might imply either a delayed eruptive response, or a dissipative, viscoelastic interior. The third hypothesis requires a libration amplitude an order of magnitude larger than predicted for a solid Enceladus. While we cannot currently exclude any of these hypotheses, the third, which is plausible for an Enceladus with a subsurface ocean, is testable by using repeat imaging of the moon's surface. A dissipative interior suggests that a regional background heat source should be detectable. The lack of a systematic variation in plume scale height, despite the large variations in plume brightness, is plausibly the result of supersonic flow; the details of the eruption process are yet to be understood.

  7. Modulated mass-transfer model for superhumps in SU Ursae Majoris stars

    Science.gov (United States)

    Mineshige, Shin

    1988-01-01

    The response of a circular accretion disk to rapid modulation of the mass-transfer rate into the disk is explored in order to model superhumps in SU UMa stars. It is proposed that periodically enhanced flow may disrupt or heat up the outer disk and produce the dips noted just before the superhump peaks. The elliptical accretion-disk model with extended vertical disk structure can account for the observed characteristics of superhumps in these stars.

  8. Nutritional models for space travel from chemically defined diets

    Science.gov (United States)

    Dufour, P. A.

    1984-01-01

    Human nutritional requirements are summarized, including recommended daily intake and maximum safe chronic intake of nutrients. The biomedical literature on various types of chemically defined diets (CDD's), which are liquid, formulated diets for enteral and total parenteral nutrition, is reviewed. The chemical forms of the nutrients in CDD's are detailed, and the compositions and sources of representative commercial CDD's are tabulated. Reported effects of CDD's in medical patients, healthy volunteers, and laboratory animals are discussed. The effects include gastrointestinal side effects, metabolic imbalances, nutrient deficiencies and excesses, and psychological problems. Dietary factors contributing to the side effects are examined. Certain human nutrient requirements have been specified more precisely as a result of long-term use of CDD's, and related studies are included. CDD's are the most restricted yet nutritionally complete diets available.

  9. Vodcasts and active-learning exercises in a "flipped classroom" model of a renal pharmacotherapy module.

    Science.gov (United States)

    Pierce, Richard; Fox, Jeremy

    2012-12-12

    To implement a "flipped classroom" model for a renal pharmacotherapy topic module and assess the impact on pharmacy students' performance and attitudes. Students viewed vodcasts (video podcasts) of lectures prior to the scheduled class and then discussed interactive cases of patients with end-stage renal disease in class. A process-oriented guided inquiry learning (POGIL) activity was developed and implemented that complemented, summarized, and allowed for application of the material contained in the previously viewed lectures. Students' performance on the final examination significantly improved compared to performance of students the previous year who completed the same module in a traditional classroom setting. Students' opinions of the POGIL activity and the flipped classroom instructional model were mostly positive. Implementing a flipped classroom model to teach a renal pharmacotherapy module resulted in improved student performance and favorable student perceptions about the instructional approach. Some of the factors that may have contributed to students' improved scores included: student mediated contact with the course material prior to classes, benchmark and formative assessments administered during the module, and the interactive class activities.

  10. Pengembangan Modul Fisika pada Pokok Bahasan Listrik Dinamis dengan Menggunakan Model Discovery Learning di SMAN 5 Banjarmasin

    Directory of Open Access Journals (Sweden)

    Mukarramah Mukarramah

    2017-03-01

    Full Text Available Penelitian ini dilatar belakangi oleh belum adanya bahan ajar berbasis discovery learning yang digunakan dalam pembelajaran fisika di SMAN 5 Banjarmasin. Oleh sebab itu, penelitian pengembangan modul fisika pada pokok bahasan listrik dinamis dengan menggunakan model discovery learning pada siswa kelas X 8 SMAN 5 Banjarmasin. Penelitian  ini  bertujuan  untuk  mendeskripsikan:  (1  validitas  modul,  (2  kepraktisan modul, (3 efektivitas modul (4 pencapaian keterampilan proses sains dan (5 pencapaian sikap ilmiah dengan modul fisika yang dikembangkan menggunakan model discovery learning. Penelitian ini mengacu pada model pengembangan desain ADDIE. Data diperoleh melalui lembar validasi modul, lembar keterlaksanaan RPP, tes hasil belajar siswa,  lembar  pengamatan  keterampilan  proses  sains  dan  lembar  pengamatan  sikap ilmiah. Hasil penelitian menunjukkan bahwa: (1 validitas modul yang dikembangkan berkategori sangat baik, (2 kepraktisan modul berdasarkan lembar keterlaksanaan RPP berkategori   sangat   baik,   (3   efektivitas   modul   bernilai   efektif,   (4   pencapaian keterampilan proses sains dikategorikan baik dan (5 pencapaian sikap ilmiah bernilai baik. Diperoleh simpulan bahwa modul fisika pada pokok bahasan listrik dinamis dengan menggunakan model discovery learning layak digunakan dalam pembelajaran.

  11. Modulation transfer function characterization and modeling of a Scophony infrared scene projector

    Science.gov (United States)

    Schildwachter, Eric F.; Boreman, Glenn D.

    1991-11-01

    A Scophony-configuration infrared scene projector, consisting of a raster-scanned CO2 laser and an acoustooptic (AO) modulator, was characterized for modulation transfer function (MTF) performance. The MTF components considered in the model were the Gaussian beam input to the AO cell, the finite aperture of the scan mirror, the width of the detector in the image plane, the transfer function of the amplifier electronics, and a term caused by Bragg-angle detuning over the bandwidth of the AM video signal driving the AO cell. The finite bandwidth of the input video signal caused a spread in the Bragg angle required for maximum diffraction efficiency. In the Scophony configuration, a collimated laser beam enters the AO cell at only one particular angle, so a falloff of diffraction efficiency (and hence MTF) resulted as the modulation frequency was increased. The Bragg-angle detuning term was found to dominate the measured system MTF.

  12. GEM-AQ, an on-line global multiscale chemical weather modelling system: model description and evaluation of gas phase chemistry processes

    Science.gov (United States)

    Kaminski, J. W.; Neary, L.; Struzewska, J.; McConnell, J. C.; Lupu, A.; Jarosz, J.; Toyota, K.; Gong, S. L.; Côté, J.; Liu, X.; Chance, K.; Richter, A.

    2008-06-01

    Tropospheric chemistry and air quality processes were implemented on-line in the Global Environmental Multiscale weather prediction model. The integrated model, GEM-AQ, was developed as a platform to investigate chemical weather at scales from global to urban. The current chemical mechanism is comprised of 50 gas-phase species, 116 chemical and 19 photolysis reactions, and is complemented by a sectional aerosol module with 5 aerosols types. All tracers are advected using the semi-Lagrangian scheme native to GEM. The vertical transport includes parameterized subgrid-scale turbulence and large scale deep convection. Dry deposition is included as a flux boundary condition in the vertical diffusion equation. Wet deposition of gas-phase species is treated in a simplified way, and only below-cloud scavenging is considered. The emissions used include yearly-averaged anthropogenic, and monthly-averaged biogenic, ocean, soil, and biomass burning emission fluxes, as well as NOx from lightning. In order to evaluate the ability to simulate seasonal variations and regional distributions of trace gases such as ozone, nitrogen dioxide and carbon monoxide, the model was run for a period of five years (2001 2005) on a global uniform 1.5°×1.5° horizontal resolution domain and 28 hybrid levels extending up to 10 hPa. Model results were compared with observations from satellites, aircraft measurement campaigns and balloon sondes. We find that GEM-AQ is able to capture the spatial details of the chemical fields in the middle and lower troposphere. The modelled ozone consistently shows good agreement with observations, except over tropical oceans. The comparison of carbon monoxide and nitrogen dioxide with satellite measurements emphasizes the need for more accurate, year-specific emissions fluxes for biomass burning and anthropogenic sources. Other species also compare well with available observations.

  13. GEM-AQ, an on-line global multiscale chemical weather modelling system: model description and evaluation of gas phase chemistry processes

    Directory of Open Access Journals (Sweden)

    J. W. Kaminski

    2008-06-01

    Full Text Available Tropospheric chemistry and air quality processes were implemented on-line in the Global Environmental Multiscale weather prediction model. The integrated model, GEM-AQ, was developed as a platform to investigate chemical weather at scales from global to urban. The current chemical mechanism is comprised of 50 gas-phase species, 116 chemical and 19 photolysis reactions, and is complemented by a sectional aerosol module with 5 aerosols types. All tracers are advected using the semi-Lagrangian scheme native to GEM. The vertical transport includes parameterized subgrid-scale turbulence and large scale deep convection. Dry deposition is included as a flux boundary condition in the vertical diffusion equation. Wet deposition of gas-phase species is treated in a simplified way, and only below-cloud scavenging is considered. The emissions used include yearly-averaged anthropogenic, and monthly-averaged biogenic, ocean, soil, and biomass burning emission fluxes, as well as NOx from lightning. In order to evaluate the ability to simulate seasonal variations and regional distributions of trace gases such as ozone, nitrogen dioxide and carbon monoxide, the model was run for a period of five years (2001–2005 on a global uniform 1.5°×1.5° horizontal resolution domain and 28 hybrid levels extending up to 10 hPa. Model results were compared with observations from satellites, aircraft measurement campaigns and balloon sondes. We find that GEM-AQ is able to capture the spatial details of the chemical fields in the middle and lower troposphere. The modelled ozone consistently shows good agreement with observations, except over tropical oceans. The comparison of carbon monoxide and nitrogen dioxide with satellite measurements emphasizes the need for more accurate, year-specific emissions fluxes for biomass burning and anthropogenic sources. Other species also compare well with available observations.

  14. Chemical reaction model for oil and gas generation from type 1 and type 2 kerogen

    Energy Technology Data Exchange (ETDEWEB)

    Braun, R.L.; Burnham, A.K.

    1993-06-01

    A global model for the generation of oil and gas from petroleum source rocks is presented. The model consists of 13 chemical species and 10 reactions, including an alternate-pathway mechanism for kerogen pyrolysis. Reaction rate parameters and stoichiometry coefficients determined from a variety of pyrolysis data are given for both type I and type II kerogen. Use of the chemical reaction model is illustrated for typical geologic conditions.

  15. SewageLCI 1.0 - A first generation inventory model for quantification of chemical emissions via sewage systems. Application on chemicals of concern

    DEFF Research Database (Denmark)

    Gallice, Aurélie; Birkved, Morten; Kech, Sébastien

    Lack of inventory data on chemical emissions often forces life cycle assessors to rely on crude emissions estimates (e.g. 100 % of the applied chemical mass is assumed emitted) or in the worst case to omit chemical emissions due to lack of emission data. The inventory model SewageLCI 1.0, provides...

  16. Identification of novel allosteric modulator binding sites in NMDA receptors: A molecular modeling study.

    Science.gov (United States)

    Kane, Lucas T; Costa, Blaise M

    2015-09-01

    The dysfunction of N-methyl-d-Aspartate receptors (NMDARs), a subtype of glutamate receptors, is correlated with schizophrenia, stroke, and many other neuropathological disorders. However, not all NMDAR subtypes equally contribute towards these disorders. Since NMDARs composed of different GluN2 subunits (GluN2A-D) confer varied physiological properties and have different distributions in the brain, pharmacological agents that target NMDARs with specific GluN2 subunits have significant potential for therapeutic applications. In our previous research, we have identified a family of novel allosteric modulators that differentially potentiate and/or inhibit NMDARs of differing GluN2 subunit composition. To further elucidate their molecular mechanisms, in the present study, we have identified four potential binding sites for novel allosteric modulators by performing molecular modeling, docking, and in silico mutations. The molecular determinants of the modulator binding sites (MBS), analysis of particular MBS electrostatics, and the specific loss or gain of binding after mutations have revealed modulators that have strong potential affinities for specific MBS on given subunits and the role of key amino acids in either promoting or obstructing modulator binding. These findings will help design higher affinity GluN2 subunit-selective pharmaceuticals, which are currently unavailable to treat psychiatric and neurological disorders. Copyright © 2015 Elsevier Inc. All rights reserved.

  17. Design and Development of Physics Module Based on Learning Style and Appropriate Technology by Employing Isman Instructional Design Model

    Science.gov (United States)

    Alias, Norlidah; Siraj, Saedah

    2012-01-01

    The study was aimed at designing and developing a Physics module based on learning style and appropriate technology in secondary educational setting by employing Isman Instructional Design Model and to test the effectiveness of the module. The paper draws attention to the design principles which employs Isman Instructional Design Model. The…

  18. Analytical Models for Rotor Test Module, Strut, and Balance Frame Dynamics in the 40 by 80 Ft Wind Tunnel

    Science.gov (United States)

    Johnson, W.

    1976-01-01

    A mathematical model is developed for the dynamics of a wind tunnel support system consisting of a balance frame, struts, and an aircraft or test module. Data are given for several rotor test modules in the Ames 40 by 80 ft wind tunnel. A model for ground resonance calculations is also described.

  19. Fundamental Studies of Adhesion of Dust to PV Module Surfaces: Chemical and Physical Relationships at the Microscale

    Energy Technology Data Exchange (ETDEWEB)

    Kazmerski, Lawrence L.; Diniz, Antonia Sonia A. C.; Maia, Cristiana Brasil; Viana, Marcelo Machado; Costa, Suellen C.; Brito, Pedro P.; Campos, Claudio Dias; Neto, Lauro V. Macheto; de Morais Hanriot, Sergio; de Oliveira Cruz, Leila R.

    2016-05-01

    Photovoltaic (PV) module soiling is a growing area of concern for performance and reliability. This paper provides evaluations of the fundamental interactions of dust/soiling particles with several PV module surfaces. The purpose is to investigate the basic mechanisms involving the chemistry, morphology, and resulting particle adhesion to the first photon-incident surface. The evaluation and mapping of the chemistry and composition of single dust particles collected from operating PV module surfaces are presented. The first correlated direct measurements of the adhesive force of individual grains from field-operating collectors on identical PV module glass are reported, including correlations with specific compositions. Special microscale atomic force microscopy techniques are adapted to determine the force between the particle and the module glass surface. Results are presented for samples under dry and moisture-exposed conditions, confirming the effects of cementation for surfaces having soluble mineral and/or organic concentrations. Additionally, the effects of hydrocarbon fuels on the enhanced bonding of soiling particles to surfaces are determined for samples from urban and highly trafficked regions. Comparisons between glass and dust-mitigating superhydrophobic and superhydrophilic coatings are presented. Potential limitations of this proximal probe technique are discussed in terms of results and initial proof-of-concept experiments.

  20. Towards consensus in comparative chemical characterization modeling for LCIA

    DEFF Research Database (Denmark)

    Hauschild, Michael Zwicky; Bachmann, Till; Huijbregts, Mark

    2006-01-01

    The Task Force on Toxic Impacts under the UNEP/SETAC Life Cycle Initiative is developing recommendations on characterization models and characterization factors for human toxicity and ecotoxicity impacts in Life Cycle Impact Assessment (LCIA). Building on experience from earlier model development...... were compared, focusing on their structure and results in terms of characterization factors. Through three workshops, modelers identified crucial fate, exposure and effect issues for which the presently available models differ. Between the workshops, the models were harmonized, removing identified...... by the Task Force and the model providers. While the compared models and their differences are important tools to further advance LCA science, the consensus model is intended to provide a generally agreed and scientifically sound method to calculate consistent characterization factors for use in LCA practice...

  1. Vulnerability of Space Station Freedom Modules: A Study of the Effects of Module Perforation on Crew and Equipment. Volume 2; Analytical Modeling of Internal Debris Cloud Effects

    Science.gov (United States)

    Schonberg, William P.; Davenport, Quint

    1995-01-01

    In this part of the report, a first-principles based model is developed to predict the overpressure and temperature effects of a perforating orbital debris particle impact within a pressurized habitable module. While the effects of a perforating debris particles on crew and equipment can be severe, only a limited number of empirical studies focusing on space vehicles have been performed to date. Traditionally, crew loss or incapacitation due to a perforating impact has primarily been of interest to military organizations and as such have focused on military vehicles and systems. The module wall considered in this study is initially assumed to be a standard Whippletype dual-wall system in which the outer wall protects the module and its inhabitants by disrupting impacting particles. The model is developed in a way such that it sequentially characterizes the phenomena comprising the impact event, including the initial impact, the creation and motion of a debris cloud within the dual-wall system, the impact of the debris cloud on the inner wall, the creation and motion of the debris cloud that enters the module interior, and the effects of the debris cloud within the module on module pressure and temperature levels. This is accomplished through the application of elementary shock physics and thermodynamic theory.

  2. Modeling the Emission of CO from Wood Fires using Detailed Chemical Kinetics

    DEFF Research Database (Denmark)

    Dederichs, Anne

    Carbon monoxide is treated as one of the most common and dangerous of gases evolving in fires. Modeling the formation of the toxic gas CO from in fire enclosures using detailed chemical kinetics is the topic of this manuscript. A semi-empirical model is developed to study the formation of CO from...... birch wood using detailed chemical kinetics on the combustion of pyrolysis gas from birch wood. The composition of the pyrolysis gas is taken from the experiment by Zanzi and coworkers. The numerical model applies a counter flow configuration involving 84 chemical species and 804 reactions. Hence...

  3. An ab initio model for the modulation of galactic cosmic-ray electrons

    Energy Technology Data Exchange (ETDEWEB)

    Engelbrecht, N. E.; Burger, R. A. [Center for Space Research, North-West University, Potchefstroom 2520 (South Africa)

    2013-12-20

    The modulation of galactic cosmic-ray electrons is studied using an ab initio three-dimensional steady state cosmic-ray modulation code in which the effects of turbulence on both the diffusion and drift of these cosmic-rays are treated as self-consistently as possible. A significant refinement is that a recent two-component turbulence transport model is used. This model yields results in reasonable agreement with observations of turbulence quantities throughout the heliosphere. The sensitivity of computed galactic electron intensities to choices of various turbulence parameters pertaining to the dissipation range of the slab turbulence spectrum, and to the choice of model of dynamical turbulence, is demonstrated using diffusion coefficients derived from the quasi-linear and extended nonlinear guiding center theories. Computed electron intensities and latitude gradients are also compared with spacecraft observations.

  4. Preliminary Results of the first European Source Apportionment intercomparison for Receptor and Chemical Transport Models

    Science.gov (United States)

    Belis, Claudio A.; Pernigotti, Denise; Pirovano, Guido

    2017-04-01

    Source Apportionment (SA) is the identification of ambient air pollution sources and the quantification of their contribution to pollution levels. This task can be accomplished using different approaches: chemical transport models and receptor models. Receptor models are derived from measurements and therefore are considered as a reference for primary sources urban background levels. Chemical transport model have better estimation of the secondary pollutants (inorganic) and are capable to provide gridded results with high time resolution. Assessing the performance of SA model results is essential to guarantee reliable information on source contributions to be used for the reporting to the Commission and in the development of pollution abatement strategies. This is the first intercomparison ever designed to test both receptor oriented models (or receptor models) and chemical transport models (or source oriented models) using a comprehensive method based on model quality indicators and pre-established criteria. The target pollutant of this exercise, organised in the frame of FAIRMODE WG 3, is PM10. Both receptor models and chemical transport models present good performances when evaluated against their respective references. Both types of models demonstrate quite satisfactory capabilities to estimate the yearly source contributions while the estimation of the source contributions at the daily level (time series) is more critical. Chemical transport models showed a tendency to underestimate the contribution of some single sources when compared to receptor models. For receptor models the most critical source category is industry. This is probably due to the variety of single sources with different characteristics that belong to this category. Dust is the most problematic source for Chemical Transport Models, likely due to the poor information about this kind of source in the emission inventories, particularly concerning road dust re-suspension, and consequently the

  5. Chemical modeling of a high-density inductively-coupled plasma reactor containing silane

    NARCIS (Netherlands)

    Kovalgin, Alexeij Y.; Boogaard, A.; Brunets, I.; Holleman, J.; Schmitz, Jurriaan

    We carried out the modeling of chemical reactions in a silane-containing remote Inductively Coupled Plasma Enhanced Chemical Vapor Deposition (ICPECVD) system, intended for deposition of silicon, silicon oxide, and silicon nitride layers. The required electron densities and Electron Energy

  6. A Conceptual Framework for Predicting the Toxicity of Reactive Chemicals: Modeling Soft Electrophilicity

    Science.gov (United States)

    Although the literature is replete with QSAR models developed for many toxic effects caused by reversible chemical interactions, the development of QSARs for the toxic effects of reactive chemicals lacks a consistent approach. While limitations exit, an appropriate starting-point...

  7. A review of models for near-field exposure pathways of chemicals in consumer products

    DEFF Research Database (Denmark)

    Huang, Lei; Ernstoff, Alexi; Fantke, Peter

    2017-01-01

    Exposure to chemicals in consumer products has been gaining increasing attention, with multiple studies showing that near-field exposures from products is high compared to far-field exposures. Regarding the numerous chemical-product combinations, there is a need for an overarching review of models...

  8. MODELING MULTICOMPONENT ORGANIC CHEMICAL TRANSPORT IN THREE FLUID PHASE POROUS MEDIA

    Science.gov (United States)

    A two-dimensional finite-element model was developed to predict coupled transient flow and multicomponent transport of organic chemicals which can partition between nonaqueous phase liquid, water, gas and solid phases in porous media under the assumption of local chemical equilib...

  9. Gas-chromatographic analysis of the chemical composition of the Venusian atmosphere on the descent modules of the Venera-13 and Venera-14 probes

    Science.gov (United States)

    Mukhin, L. M.; Gelman, B. G.; Lamonov, N. I.; Melnikov, V. V.; Nenarokov, D. F.; Okhotnikov, B. P.; Rotin, V. A.; Khokhlov, V. N.

    1983-03-01

    The Sigma-2 gas-chromatograph developed for the analysis of the chemical composition of the Venusian atmosphere on the Venera 13, 14 descent modules is described, and a block diagram of Sigma-2 is presented. The presence of analysis channels with neon and electron-capture detectors made it possible to duplicate the analysis of several components and to determine the content of oxygen and argon in the atmosphere without chromatographic separation of these components. Volume concentrations (matched to heights of sampling) are presented for H2, O2, Kr, H2O, H2S, COS, and SF6 (N2O).

  10. New Modeling of Galactic Proton Modulation during the Minimum of Solar Cycle 23/24

    Science.gov (United States)

    Vos, Etienne E.; Potgieter, Marius S.

    2015-12-01

    During the recent prolonged solar minimum of cycle 23/24, the PAMELA detector measured 27-day averaged Galactic proton energy spectra over the energy range that is important for solar modulation. By comparing these spectra to computed spectra from a three-dimensional model that contains all of the important heliospheric modulation processes, the recent minimum can be studied in detail from a modulation perspective. This was done by setting up a realistic heliosphere in the model, and reproducing a representative selection of seven intermittent PAMELA spectra, separated by approximately six months, from 2006 July to 2009 December. Additionally, a new very local interstellar proton spectrum was constructed using measurements below 600 MeV from Voyager 1, taken beyond the heliopause, combined with PAMELA and AMS-02 measurements above 30 GeV at the Earth. As a result of the extreme minimum modulation conditions that governed the recent solar minimum, the highest ever Galactic cosmic ray spectrum at Earth was observed by PAMELA at the end of 2009. It was found that, apart from the self-consistent changes in the heliospheric current sheet and the heliospheric magnetic field over time, additional increases in the mean free paths during this period were required below ∼ 4 GV in order to reproduce the intensities observed by PAMELA.

  11. A predictive analytic model for the solar modulation of cosmic rays

    Science.gov (United States)

    Cholis, Ilias; Hooper, Dan; Linden, Tim

    2016-02-01

    An important factor limiting our ability to understand the production and propagation of cosmic rays pertains to the effects of heliospheric forces, commonly known as solar modulation. The solar wind is capable of generating time- and charge-dependent effects on the spectrum and intensity of low-energy (≲10 GeV ) cosmic rays reaching Earth. Previous analytic treatments of solar modulation have utilized the force-field approximation, in which a simple potential is adopted whose amplitude is selected to best fit the cosmic-ray data taken over a given period of time. Making use of recently available cosmic-ray data from the Voyager 1 spacecraft, along with measurements of the heliospheric magnetic field and solar wind, we construct a time-, charge- and rigidity-dependent model of solar modulation that can be directly compared to data from a variety of cosmic-ray experiments. We provide a simple analytic formula that can be easily utilized in a variety of applications, allowing us to better predict the effects of solar modulation and reduce the number of free parameters involved in cosmic-ray propagation models.

  12. A Model for Transport Phenomena in a Cross-Flow Ultrafiltration Module with Microchannels

    Science.gov (United States)

    Nishimoto, Aiko; Yoshikawa, Shiro; Ookawara, Shinichi

    2011-01-01

    Cross-flow ultrafiltration of macromolecular solutions in a module with microchannels is expected to have the advantages of fast diffusion from the membrane surface and a high ratio of membrane surface area to feed liquid volume. Cross-flow ultrafiltration modules with microchannels are expected to be used for separation and refining and as membrane reactors in microchemical processes. Though these modules can be applied as a separator connected with a micro-channel reactor or a membrane reactor, there have been few papers on their performance. The purpose of this study was to clarify the relationship between operational conditions and performance of cross-flow ultrafiltration devices with microchannels. In this study, Poly Vinyl Pyrrolidone (PVP) aqueous solution was used as a model solute of macromolecules such as enzymes. Cross-flow ultrafiltration experiments were carried out under constant pressure conditions, varying other operational conditions. The permeate flux decreased in the beginning of each experiment. After enough time passed, the permeate flux reached a constant value. The performance of the module was discussed based on the constant values of the flux. It was observed that the permeate flux increased with increasing transmembrane pressure (TMP) and feed flow rate, and decreased with an increase of feed liquid concentration. A model of the transport phenomena in the feed liquid side channel and the permeation through the membrane was developed based on the concentration and velocity distributions in the feed side channel. The experimental results were compared with those based on the model and the performance of the ultrafiltration module is discussed. PMID:24957492

  13. Theoretical Modeling of 99 Tc NMR Chemical Shifts

    Energy Technology Data Exchange (ETDEWEB)

    Hall, Gabriel B.; Andersen, Amity; Washton, Nancy M.; Chatterjee, Sayandev; Levitskaia, Tatiana G.

    2016-09-06

    Technetium (Tc) displays a rich chemistry due to the wide range of oxidation states (from -I to +VII) and ability to form coordination compounds. Determination of Tc speciation in complex mixtures is a major challenge, and 99Tc NMR spec-troscopy is widely used to probe chemical environments of Tc in odd oxidation states. However interpretation of the 99Tc NMR data is hindered by the lack of reference compounds. DFT computations can help fill this gap, but to date few com-putational studies have focused on 99Tc NMR of compounds and complexes. This work systematically evaluates the inclu-sion small percentages of Hartree-Fock exchange correlation and relativistic effects in DFT computations to support in-terpretation of the 99Tc NMR spectra. Hybrid functionals are found to perform better than their pure GGA counterparts, and non-relativistic calculations have been found to generally show a lower mean absolute deviation from experiment. Overall non-relativistic PBE0 and B3PW91 calculations are found to most accurately predict 99Tc NMR chemical shifts.

  14. Chemical simulation modeling of heat transfer in LMFBRs

    Energy Technology Data Exchange (ETDEWEB)

    Wiberg, D V

    1980-04-01

    A chemical reaction conducted in a wax cylinder was used in this study to simulate a CDA occurring in a reactor. The exothermic reaction of dimethyl sulfoxide (DMSO) with acetyl chloride (AC) was used as the chemical reaction to simulate the internally heated liquid pool. SUN-3420 wax was used to construct the cylindrical reaction vessel to simulate cladding and containment. During a CDA, a question remains as to whether the containment would be miscible in the molten fuel. To allow for the possibility that either may be true, two cases were evaluated in this study. By using acetone as the solvent in the DMSO and AC solutions, the case in which the vessel was relatively insoluble in the reaction mixture was simulated. By using benzene as the solvent in the DMSO and AC solution, the case in which the molten vessel was more soluble in the reaction mixture was simulated. Based on the findings of this work the proposed heat transfer correlations for volumetrically heated liquid pools may be used with greater confidence as to their accuracy and applicability.

  15. Evaluation of the Component Chemical Potentials in Analytical Models for Ordered Alloy Phases

    Directory of Open Access Journals (Sweden)

    W. A. Oates

    2011-01-01

    Full Text Available The component chemical potentials in models of solution phases with a fixed number of sites can be evaluated easily when the Helmholtz energy is known as an analytical function of composition. In the case of ordered phases, however, the situation is less straightforward, because the Helmholtz energy is a functional involving internal order parameters. Because of this, the chemical potentials are usually obtained numerically from the calculated integral Helmholtz energy. In this paper, we show how the component chemical potentials can be obtained analytically in ordered phases via the use of virtual cluster chemical potentials. Some examples are given which illustrate the simplicity of the method.

  16. High-throughput exposure modeling to support prioritization of chemicals in personal care products

    DEFF Research Database (Denmark)

    Csiszar, Susan A.; Ernstoff, Alexi; Fantke, Peter

    2016-01-01

    We demonstrate the application of a high-throughput modeling framework to estimate exposure to chemicals used in personal care products (PCPs). As a basis for estimating exposure, we use the product intake fraction (PiF), defined as the mass of chemical taken by an individual or population per mass...... intakes were associated with body lotion. Bioactive doses derived from high-throughput in vitro toxicity data were combined with the estimated PiFs to demonstrate an approach to estimate bioactive equivalent chemical content and to screen chemicals for risk....

  17. Modeling free convective gravitational effects in chemical vapor deposition

    Science.gov (United States)

    Stinespring, C. D.; Annen, K. D.

    1987-01-01

    In this paper, a combined fluid-mechanics, mass-transport, and chemistry model describing CVD in an open-tube atmospheric-pressure flow reactor is developed. The model allows gas-phase reactions to proceed to equilibrium and accounts for finite reaction rates at the surface of the deposition substrate. This model is a useful intermediate step toward a model employing fully rate-limited chemistry. The model is used to predict the effects of free convection on flow patterns, temperature and species-concentration profiles, and local deposition rates for silicon deposited by silane pyrolysis. These results are discussed in terms of implications for CVD of silicon and other compounds, microgravity studies, and techniques for testing and validating the model.

  18. Simulation and visualization of coupled hydrodynamical, chemical and biological models

    Directory of Open Access Journals (Sweden)

    Dag Slagstad

    1997-04-01

    Full Text Available This paper briefly describes the principles of hydrodynamical and ecological modelling of marine systems and how model results are presented by use of MATLAB. Two application examples are shown. One refers to modelling and simulation of the carbon vertical transport in the Greenland Sea and the other is a study on the effect of wind pattern for the invasion success of zooplankton from the Norwegian Sea into the North Sea by use of particle tracking.

  19. Evaluation of a three-dimensional chemical transport model (PMCAMx in the European domain during the EUCAARI May 2008 campaign

    Directory of Open Access Journals (Sweden)

    C. Fountoukis

    2011-10-01

    Full Text Available PMCAMx-2008, a detailed three-dimensional chemical transport model (CTM, was applied to Europe to simulate the mass concentration and chemical composition of particulate matter (PM during May 2008. The model includes a state-of-the-art organic aerosol module which is based on the volatility basis set framework treating both primary and secondary organic components as semivolatile and photochemically reactive. The model performance is evaluated against high time resolution aerosol mass spectrometer (AMS ground and airborne measurements. Overall, organic aerosol is predicted to account for 32% of total PM1 at ground level during May 2008, followed by sulfate (30%, crustal material and sea-salt (14%, ammonium (13%, nitrate (7%, and elemental carbon (4%. The model predicts that fresh primary OA (POA is a small contributor to organic PM concentrations in Europe during late spring, and that oxygenated species (oxidized primary and biogenic secondary dominate the ambient OA. The Mediterranean region is the only area in Europe where sulfate concentrations are predicted to be much higher than the OA, while organic matter is predicted to be the dominant PM1 species in central and northern Europe. The comparison of the model predictions with the ground measurements in four measurement stations is encouraging. The model reproduces more than 94% of the daily averaged data and more than 87% of the hourly data within a factor of 2 for PM1 OA. The model tends to predict relatively flat diurnal profiles for PM1 OA in many areas, both rural and urban in agreement with the available measurements. The model performance against the high time resolution airborne measurements at multiple altitudes and locations is as good as its performance against the ground level hourly measurements. There is no evidence of missing sources of OA aloft over Europe during this period.

  20. Modulation Model of High Frequency Band Radar Backscatter by the Internal Wave Based on the Third-Order Statistics

    Directory of Open Access Journals (Sweden)

    Pengzhen Chen

    2017-05-01

    Full Text Available Modulation model of radar backscatters is an important topic in the remote sensing of oceanic internal wave by synthetic aperture radar (SAR. Previous studies related with the modulation models were analyzed mainly based on the hypothesis that ocean surface waves are Gaussian distributed. However, this is not always true for the complicated ocean environment. Research has showed that the measurements are usually larger than the values predicted by modulation models for the high frequency radars (X-band and above. In this paper, a new modulation model was proposed which takes the third-order statistics of the ocean surface into account. It takes the situation into consideration that the surface waves are Non-Gaussian distributed under some conditions. The model can explain the discrepancy between the measurements and the values calculated by the traditional models in theory. Furthermore, it can accurately predict the modulation for the higher frequency band. The model was verified by the experimental measurements recorded in a wind wave tank. Further discussion was made about applicability of this model that it performs better in the prediction of radar backscatter modulation compared with the traditional modulation model for the high frequency band radar or under lager wind speeds.

  1. Budget of tropospheric ozone during TOPSE from two chemical transport models

    Science.gov (United States)

    Emmons, L. K.; Hess, P.; Klonecki, A.; Tie, X.; Horowitz, L.; Lamarque, J.-F.; Kinnison, D.; Brasseur, G.; Atlas, E.; Browell, E.; Cantrell, C.; Eisele, F.; Mauldin, R. L.; Merrill, J.; Ridley, B.; Shetter, R.

    2003-04-01

    The tropospheric ozone budget during the Tropospheric Ozone Production about the Spring Equinox (TOPSE) campaign has been studied using two chemical transport models (CTMs): HANK and the Model of Ozone and Related chemical Tracers, version 2 (MOZART-2). The two models have similar chemical schemes but use different meteorological fields, with HANK using MM5 (Pennsylvania State University, National Center for Atmospheric Research Mesoscale Modeling System) and MOZART-2 driven by European Centre for Medium-Range Weather Forecasts (ECMWF) fields. Both models simulate ozone in good agreement with the observations but underestimate NOx. The models indicate that in the troposphere, averaged over the northern middle and high latitudes, chemical production of ozone drives the increase of ozone seen in the spring. Both ozone gross chemical production and loss increase greatly over the spring months. The in situ production is much larger than the net stratospheric input, and the deposition and horizontal fluxes are relatively small in comparison to chemical destruction. The net production depends sensitively on the concentrations of H2O, HO2 and NO, which differ slightly in the two models. Both models underestimate the chemical production calculated in a steady state model using TOPSE measurements, but the chemical loss rates agree well. Measures of the stratospheric influence on tropospheric ozone in relation to in situ ozone production are discussed. Two different estimates of the stratospheric fraction of O3 in the Northern Hemisphere troposphere indicate it decreases from 30-50% in February to 15-30% in June. A sensitivity study of the effect of a perturbation in the vertical flux on tropospheric ozone indicates the contribution from the stratosphere is approximately 15%.

  2. From exposure to effect: a comparison of modeling approaches to chemical carcinogenesis.

    Science.gov (United States)

    van Leeuwen, I M; Zonneveld, C

    2001-10-01

    Standardized long-term carcinogenicity tests aim to reveal the relationship between exposure to a chemical and occurrence of a carcinogenic response. The analysis of such tests may be facilitated by the use of mathematical models. To what extent current models actually achieve this purpose is difficult to evaluate. Various aspects of chemically induced carcinogenesis are treated by different modeling approaches, which proceed very much in isolation of each other. With this paper we aim to provide for the non-mathematician a comprehensive and critical overview of models dealing with processes involved in chemical carcinogenesis. We cover the entire process of carcinogenesis, from exposure to effect. We succinctly summarize the biology underlying the models and emphasize the relationship between model assumptions and model formulations. The use of mathematics is restricted as far as possible with some additional information relegated to boxes.

  3. Environmental Technology Verification Report; Removal of Microbial Contaminants in Drinking Water Dow Chemical Company - Water Solutions SFD-2880 Ultrafiltration Module

    Science.gov (United States)

    The Dow SFD-2880 UF module was tested for removal of microorganisms using live Cryptosporidium parvum oocysts, endospores of the bacteria Bacillus alrophaeus, and the MS2 coliphage virus according to the product-specific challenge testing requirements of the EPA Long-Term 2 Enhan...

  4. Toward modular biological models: defining analog modules based on referent physiological mechanisms.

    Science.gov (United States)

    Petersen, Brenden K; Ropella, Glen E P; Hunt, C Anthony

    2014-08-16

    Currently, most biomedical models exist in isolation. It is often difficult to reuse or integrate models or their components, in part because they are not modular. Modular components allow the modeler to think more deeply about the role of the model and to more completely address a modeling project's requirements. In particular, modularity facilitates component reuse and model integration for models with different use cases, including the ability to exchange modules during or between simulations. The heterogeneous nature of biology and vast range of wet-lab experimental platforms call for modular models designed to satisfy a variety of use cases. We argue that software analogs of biological mechanisms are reasonable candidates for modularization. Biomimetic software mechanisms comprised of physiomimetic mechanism modules offer benefits that are unique or especially important to multi-scale, biomedical modeling and simulation. We present a general, scientific method of modularizing mechanisms into reusable software components that we call physiomimetic mechanism modules (PMMs). PMMs utilize parametric containers that partition and expose state information into physiologically meaningful groupings. To demonstrate, we modularize four pharmacodynamic response mechanisms adapted from an in silico liver (ISL). We verified the modularization process by showing that drug clearance results from in silico experiments are identical before and after modularization. The modularized ISL achieves validation targets drawn from propranolol outflow profile data. In addition, an in silico hepatocyte culture (ISHC) is created. The ISHC uses the same PMMs and required no refactoring. The ISHC achieves validation targets drawn from propranolol intrinsic clearance data exhibiting considerable between-lab variability. The data used as validation targets for PMMs originate from both in vitro to in vivo experiments exhibiting large fold differences in time scale. This report demonstrates

  5. Modulational instability of charge transport in the Peyrard-Bishop-Holstein model

    Energy Technology Data Exchange (ETDEWEB)

    Tabi, Conrad Bertrand; Mohamadou, Alidou; Kofane, Timoleon Crepin, E-mail: contab408@hotmail.co, E-mail: mohdoufr@yahoo.f, E-mail: tckofane@yahoo.co [Laboratory of Mechanics, Department of Physics, Faculty of Science, University of Yaounde I, PO Box 812, Yaounde (Cameroon)

    2009-08-19

    We report on modulational instability (MI) on a DNA charge transfer model known as the Peyrard-Bishop-Holstein (PBH) model. In the continuum approximation, the system reduces to a modified Klein-Gordon-Schroedinger (mKGS) system through which linear stability analysis is performed. This model shows some possibilities for the MI region and the study is carried out for some values of the nearest-neighbor transfer integral. Numerical simulations are then performed, which confirm analytical predictions and give rise to localized structure formation. We show how the spreading of charge deeply depends on the value of the charge-lattice-vibrational coupling.

  6. A simulation model for transient response of a gas separation module using a hollow fiber membrane

    Energy Technology Data Exchange (ETDEWEB)

    Sugiyama, Takahiko, E-mail: t-sugiyama@nucl.nagoya-u.ac.jp [Nagoya University, Fro-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Miyahara, Naoya [Nagoya University, Fro-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Tanaka, Masahiro [National Institute for Fusion Science, Oroshi-cho 322-6, Toki 509-5292 (Japan); Munakata, Kenzo [Akita University, Tegata Gakuen-cho 1-1, Akita-shi, Akita 010-8502 (Japan); Yamamoto, Ichiro [Nagoya University, Fro-cho, Chikusa-ku, Nagoya 464-8603 (Japan)

    2011-10-15

    A simulation model has been developed for transient response of a gas separation module using a hollow fiber membrane for the removal of tritium from the atmosphere of the confinement space. The mass transfer process such as sorption and desorption of gases at the surface of the dense layer and the porous support layer, diffusive transfer in the both layers are treated in the model. Sorption isotherm, mass transfer rate and permeance are estimated through step-wise transient response experiments. The present model represents well not only separation factors and recovery ratio at the steady state but also responses to the multi-step wise change in the sweep gas rate.

  7. Voltage-Thickness-Gray imaging physical model in X-ray energy auto-modulation.

    Science.gov (United States)

    Chen, Ping; Han, Yan; Pan, Jinxiao

    2014-01-01

    Energy auto-modulation is an important tool in X-ray imaging, as it can improve the quality and longevity of an x-ray imaging system. Because of the complex nature of imaged objects, X-ray energy auto-modulation may be difficult. If there is a physical model about imaging mechanism, one can forecast the best imaging parameters using a pre-scan that can be fed into this model. This paper offers a physical model, which is called the Voltage-Thickness-Gray (VTG) model. Based on equivalent single-energy, this paper uses the empirical formula of X-ray attenuation and X-ray photon intensity to build this VTG model. Then use linear regression to estimate the model's parameters, by multi-voltage imaging about the steel wedge block. At last, by the experiment of the steel step block, verify this model and forecast the imaging tube voltage. The result shows this model can better reflect X-ray attenuation imaging properties, and can be used to forecast the imaging voltage. Also the forecast precision can achieve 90% or so.

  8. Estimation of Physical Properties and Chemical Reactivity Parameters of Organic Compounds for Environmental Modeling by SPARC

    Science.gov (United States)

    Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values that is value of the physical and chemical constants that govern reactivity. Although empirical structure activity relationships have been developed th...

  9. Radiation thermo-chemical models of protoplanetary disks I. Hydrostatic disk structure and inner rim

    NARCIS (Netherlands)

    Woitke, P.; Kamp, I.; Thi, W. -F.

    Context. Emission lines from protoplanetary disks originate mainly in the irradiated surface layers, where the gas is generally warmer than the dust. Therefore, interpreting emission lines requires detailed thermo-chemical models, which are essential to converting line observations into

  10. Predictive Models and Tools for Assessing Chemicals under the Toxic Substances Control Act (TSCA)

    Science.gov (United States)

    EPA has developed databases and predictive models to help evaluate the hazard, exposure, and risk of chemicals released to the environment and how workers, the general public, and the environment may be exposed to and affected by them.

  11. Piecewise linear and Boolean models of chemical reaction networks.

    Science.gov (United States)

    Veliz-Cuba, Alan; Kumar, Ajit; Josić, Krešimir

    2014-12-01

    Models of biochemical networks are frequently complex and high-dimensional. Reduction methods that preserve important dynamical properties are therefore essential for their study. Interactions in biochemical networks are frequently modeled using Hill functions ([Formula: see text]). Reduced ODEs and Boolean approximations of such model networks have been studied extensively when the exponent [Formula: see text] is large. However, while the case of small constant [Formula: see text] appears in practice, it is not well understood. We provide a mathematical analysis of this limit and show that a reduction to a set of piecewise linear ODEs and Boolean networks can be mathematically justified. The piecewise linear systems have closed-form solutions that closely track those of the fully nonlinear model. The simpler, Boolean network can be used to study the qualitative behavior of the original system. We justify the reduction using geometric singular perturbation theory and compact convergence, and illustrate the results in network models of a toggle switch and an oscillator.

  12. Development and Implementation of an Online Chemistry Module to a Large Eddy Simulation Model

    Science.gov (United States)

    Forkel, Renate; Banzhaf, Sabine; Kanani-Sühring, Farah; Ketelsen, Klaus; Khan, Basit; Maronga, Björn; Mauder, Matthias; Raasch, Siegfried

    2017-04-01

    Large Eddy Simulation (LES) models permit to resolve relevant scales of turbulent motion, so that these models can capture the inherent unsteadiness of atmospheric turbulence and advection. However, LES models are so far hardly applied for urban air quality studies, in particular chemical transformation of pollutants. Within the BMBF (Bundesministerium für Bildung und Forschung) funded joint project MOSAIK (Modellbasierte Stadtplanung und Anwendung im Klimawandel / Model-based city planning and application in climate change) the state of the art LES model PALM (Parallelized LES Model; Maronga et al, 2015, Geosci. Model Dev., 8, doi:10.5194/gmd-8-2515-2015) is extended by an atmospheric chemistry scheme. Due to the high computational demands of a LES based model, compromises in the description of chemical processes are required. Therefore, a reduced chemistry mechanism, which includes only major pollutants namely O3, NO, NO2, CO, a highly simplified VOC chemistry and a small number of products have been implemented. For practical applications, our approach is to go beyond the simulation of single street canyons to chemical transformation, advection and deposition of air pollutants in the larger urban canopy. Tests of chemistry schemes and initial studies of chemistry-turbulence interactions are presented.

  13. Chemical kinetic modeling of H{sub 2} applications

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C.K.; Marinov, N.; Pitz, W.J.; Curran, H. [Lawrence Livermore National Lab., CA (United States)

    1996-10-01

    This project is intended to develop detailed and simplified kinetic reaction mechanisms for the combustion of practical systems fueled by hydrogen, and then to use those mechanisms to examine the performance, efficiency, pollutant emissions, and other characteristics of those systems. During the last year, a H2/NOx mechanism has been developed that gives much improved predictions of NOx emissions compared to experimental data. Preliminary chemical kinetic and equilibrium calculations have been performed in support of Br2-H2O experiments to be conducted at NREL. Hydrogen, hydrogen/methane and hydrogen/natural gas mixtures have been investigated in a knock-rating engine to assess their automotive knock characteristics. The authors are currently developing the simplified analog reaction mechanisms that are computationally simple, yet still reproduce many of the macroscopic features of flame propagation.

  14. A reactive BGK-type model: influence of elastic collisions and chemical interactions

    OpenAIRE

    Monaco, Roberto; Pandolfi Bianchi, M.; Soares, A.J.

    2005-01-01

    A BGK‐type model for a reactive multicomponent gas undergoing chemical bimolecular reactions is here presented. The mathematical and physical consistency of the model is stated in detail. The relaxation process towards local Maxwellians, depending on mass and numerical densities of each species, as well as on common mean velocity and temperature, is investigated with respect to chemical equilibrium. Such a trend is numerically tested within the hydrogen‐air reaction mechanism.

  15. Thin Film CIGS Solar Cells, Photovoltaic Modules, and the Problems of Modeling

    Directory of Open Access Journals (Sweden)

    Antonino Parisi

    2013-01-01

    Full Text Available Starting from the results regarding a nonvacuum technique to fabricate CIGS thin films for solar cells by means of single-step electrodeposition, we focus on the methodological problems of modeling at cell structure and photovoltaic module levels. As a matter of fact, electrodeposition is known as a practical alternative to costly vacuum-based technologies for semiconductor processing in the photovoltaic device sector, but it can lead to quite different structural and electrical properties. For this reason, a greater effort is required to ensure that the perspectives of the electrical engineer and the material scientist are given an opportunity for a closer comparison and a common language. Derived parameters from ongoing experiments have been used for simulation with the different approaches, in order to develop a set of tools which can be used to put together modeling both at single cell structure and complete module levels.

  16. Arithmetic model for the distributed encoding in the neuron-module.

    Science.gov (United States)

    Fuhrmann, G

    1985-07-01

    A class of arithmetic code defined in residue number system (RNS) is proposed as a mathematical model of neural encoding. The formalism of RNS provides for a vectorial representation in which the digits in the code-words (the "coordinates") contain the information in a distributed manner. These digits and the code-words are assumed to represent the states of the neurons and neuron-modules, respectively. The involved mechanism appears physiologically possible. After the number-theoretical background is summarized in a brief though self-contained way, mathematical assertions are drawn on the error detecting and correction capacities of the formalized modules. It is concluded that RNS provides an appropriate model of neural encoding though drawing inference by the neurons (the evaluation of the encoded information) requires another formalism.

  17. Turbulent Diffusion Combustion Model Using Chemical Equilibrium Combined with the Eddy Dissipation Concept for Reducing Detailed Chemical Mechanisms : An Application of H2-air Turbulent Diffusion Flame

    Science.gov (United States)

    Fukumoto, Kazui; Ogami, Yoshifumi

    This research aims at building a turbulent diffusion combustion model based on chemical equilibrium and kinetics for simplifying complex chemical mechanism. This paper presents the combustion model based on chemical equilibrium combined with an eddy dissipation concept model (CE-EDC); the model is validated by simulating a H2-air turbulent diffusion flame. In the CE-EDC model, the reaction rate of fuels and intermediate species are estimated by using the equations of the EDC model. Then, the reacted fuels and intermediate species are assumed to be in chemical equilibrium; the amounts of the other species are determined by the Gibbs free energy minimization method by using the amounts of the reacted fuels, intermediate species, and air as reactants. An advantage of the CE-EDC model is that the amounts of the combustion products can be determined without using detailed chemical mechanisms. Moreover, it can also predict the amounts of the intermediate species. The obtained results are compared with Takagi‧s experimental data and the data computed by the EDC model, which uses the complex chemical mechanisms. The mole fractions of H2, O2, H2O, temperature, and velocity obtained by using our CE-EDC model were in good agreement with these reference data without taking into account the chemical reaction rates of the O2 and H2O. Furthermore, the mole fractions of OH and H are in good agreement with the results of the EDC model at the high temperatures. On the other hand, the chemical equations involving OH and H were used for predicting the mole fractions of OH and H, which were similar to those obtained from the EDC model at low temperatures. Using the present CE-EDC model, amounts of combustion products can be calculated by using a reduced chemical mechanism and the Gibbs free energy minimization theory. The accuracy of this model is in the same order as that of the EDC model.

  18. Developing Computer Model-Based Assessment of Chemical Reasoning: A Feasibility Study

    Science.gov (United States)

    Liu, Xiufeng; Waight, Noemi; Gregorius, Roberto; Smith, Erica; Park, Mihwa

    2012-01-01

    This paper reports a feasibility study on developing computer model-based assessments of chemical reasoning at the high school level. Computer models are flash and NetLogo environments to make simultaneously available three domains in chemistry: macroscopic, submicroscopic, and symbolic. Students interact with computer models to answer assessment…

  19. Control of nonlinear chemical processes using neural models and feedback linearization

    NARCIS (Netherlands)

    te Braake, Hubert A.B.; van Can, Eric J.L.; Scherpen, Jacquelien M.A.; Verbruggen, Henk B.

    1998-01-01

    Black-box modeling techniques based on artificial neural networks are opening new horizons for the modeling and control nonlinear processes in biotechnology and the chemical process industries. The link between dynamic process models and actual process control is provided by the concept of

  20. Molecular modeling for the design of novel performance chemicals and materials

    CERN Document Server

    Rai, Beena

    2012-01-01

    Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: ""How do I leverage these tools to develop novel materials or chemicals in my industry?"" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important questio

  1. Simulink models for performance analysis of high speed DQPSK modulated optical link

    Energy Technology Data Exchange (ETDEWEB)

    Sharan, Lucky, E-mail: luckysharan@pilani.bits-pilani.ac.in; Rupanshi,, E-mail: f2011222@pilani.bits-pilani.ac.in; Chaubey, V. K., E-mail: vkc@pilani.bits-pilani.ac.in [EEE Department, BITS-Pilani, Rajasthan, 333031 (India)

    2016-03-09

    This paper attempts to present the design approach for development of simulation models to study and analyze the transmission of 10 Gbps DQPSK signal over a single channel Peer to Peer link using Matlab Simulink. The simulation model considers the different optical components used in link design with their behavior represented initially by theoretical interpretation, including the transmitter topology, Mach Zehnder Modulator(MZM) module and, the propagation model for optical fibers etc. thus allowing scope for direct realization in experimental configurations. It provides the flexibility to incorporate the various photonic components as either user-defined or fixed and, can also be enhanced or removed from the model as per the design requirements. We describe the detailed operation and need of every component model and its representation in Simulink blocksets. Moreover the developed model can be extended in future to support Dense Wavelength Division Multiplexing (DWDM) system, thereby allowing high speed transmission with N × 40 Gbps systems. The various compensation techniques and their influence on system performance can be easily investigated by using such models.

  2. Simulink models for performance analysis of high speed DQPSK modulated optical link

    Science.gov (United States)

    Sharan, Lucky; Rupanshi, Chaubey, V. K.

    2016-03-01

    This paper attempts to present the design approach for development of simulation models to study and analyze the transmission of 10 Gbps DQPSK signal over a single channel Peer to Peer link using Matlab Simulink. The simulation model considers the different optical components used in link design with their behavior represented initially by theoretical interpretation, including the transmitter topology, Mach Zehnder Modulator(MZM) module and, the propagation model for optical fibers etc. thus allowing scope for direct realization in experimental configurations. It provides the flexibility to incorporate the various photonic components as either user-defined or fixed and, can also be enhanced or removed from the model as per the design requirements. We describe the detailed operation and need of every component model and its representation in Simulink blocksets. Moreover the developed model can be extended in future to support Dense Wavelength Division Multiplexing (DWDM) system, thereby allowing high speed transmission with N × 40 Gbps systems. The various compensation techniques and their influence on system performance can be easily investigated by using such models.

  3. Predicting carcinogenicity of diverse chemicals using probabilistic neural network modeling approaches

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Kunwar P., E-mail: kpsingh_52@yahoo.com [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India); Gupta, Shikha; Rai, Premanjali [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India)

    2013-10-15

    Robust global models capable of discriminating positive and non-positive carcinogens; and predicting carcinogenic potency of chemicals in rodents were developed. The dataset of 834 structurally diverse chemicals extracted from Carcinogenic Potency Database (CPDB) was used which contained 466 positive and 368 non-positive carcinogens. Twelve non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals and nonlinearity in the data were evaluated using Tanimoto similarity index and Brock–Dechert–Scheinkman statistics. Probabilistic neural network (PNN) and generalized regression neural network (GRNN) models were constructed for classification and function optimization problems using the carcinogenicity end point in rat. Validation of the models was performed using the internal and external procedures employing a wide series of statistical checks. PNN constructed using five descriptors rendered classification accuracy of 92.09% in complete rat data. The PNN model rendered classification accuracies of 91.77%, 80.70% and 92.08% in mouse, hamster and pesticide data, respectively. The GRNN constructed with nine descriptors yielded correlation coefficient of 0.896 between the measured and predicted carcinogenic potency with mean squared error (MSE) of 0.44 in complete rat data. The rat carcinogenicity model (GRNN) applied to the mouse and hamster data yielded correlation coefficient and MSE of 0.758, 0.71 and 0.760, 0.46, respectively. The results suggest for wide applicability of the inter-species models in predicting carcinogenic potency of chemicals. Both the PNN and GRNN (inter-species) models constructed here can be useful tools in predicting the carcinogenicity of new chemicals for regulatory purposes. - Graphical abstract: Figure (a) shows classification accuracies (positive and non-positive carcinogens) in rat, mouse, hamster, and pesticide data yielded by optimal PNN model. Figure (b) shows generalization and predictive

  4. [Development of a model diets for consumers with high exposure to food chemicals].

    Science.gov (United States)

    Zhang, Lei; Liu, Ai-dong; Liu, Zhao-ping; Yang, Da-jin

    2013-06-01

    To develop and verify a model diet for consumers with high exposure to food chemicals. Based on the assumption that a person might consume average amounts of several different foods but only two or three at high levels, a model diet were put forward to calculate the high exposures to certain food chemical.Important parameters of this model were selected by comparing the outputs of this model with those of a reference model-semi-probabilistic model that is based on individual data. The concentration data of lead, cadmium and mercury (45 832, 43 862 and 25 243 samples respectively) from the national risk surveillance for chemical contaminations and harmful factors (2011), and the consumption data from the national survey on nutrition and health status in Chinese population (2002) were used in this model optimization process. The final model was verified using concentration data of eight chemical contaminations from national surveillance database of 2010. When 90, 95 and 97.5 percentile exposure being calculated under the conditions that 7, 12, 20 and 30 food categories was used respectively, the model containing two high consumption foods (2+x model) got results lower than the reference values (the relative deviation foods (3+x model) got results higher than the reference values (the relative deviation > 0 ),but the relative deviation of the two models were both within 20%. The verification results showed that the dietary exposure results of 8 food contaminations got from 3+x model were all higher than and(or) close to those got from semi-probabilistic model, and the relative deviations were between -5% and 25%. The 3+x model diet can fulfill the demands of "conservative" and "accurate" on exposure assessment model, and can give reliable estimations of high exposure to food chemicals occurred in various food categories.

  5. An automation of design and modelling tasks in NX Siemens environment with original software - cost module

    Science.gov (United States)

    Zbiciak, R.; Grabowik, C.; Janik, W.

    2015-11-01

    The design-constructional process is a creation activity which strives to fulfil, as well as it possible at the certain moment of time, all demands and needs formulated by a user taking into account social, technical and technological advances. Engineer knowledge and skills and their inborn abilities have the greatest influence on the final product quality and cost. They have also deciding influence on product technical and economic value. Taking into account above it seems to be advisable to make software tools that support an engineer in the process of manufacturing cost estimation. The Cost module is built with analytical procedures which are used for relative manufacturing cost estimation. As in the case of the Generator module the Cost module was written in object programming language C# in Visual Studio environment. During the research the following eight factors, that have the greatest influence on overall manufacturing cost, were distinguished and defined: (i) a gear wheel teeth type it is straight or helicoidal, (ii) a gear wheel design shape A, B with or without wheel hub, (iii) a gear tooth module, (iv) teeth number, (v) gear rim width, (vi) gear wheel material, (vii) heat treatment or thermochemical treatment, (viii) accuracy class. Knowledge of parameters (i) to (v) is indispensable for proper modelling of 3D gear wheels models in CAD system environment. These parameters are also processed in the Cost module. The last three parameters it is (vi) to (viii) are exclusively used in the Cost module. The estimation of manufacturing relative cost is based on indexes calculated for each particular parameter. Estimated in this way the manufacturing relative cost gives an overview of design parameters influence on the final gear wheel manufacturing cost. This relative manufacturing cost takes values from 0.00 to 1,00 range. The bigger index value the higher relative manufacturing cost is. Verification whether the proposed algorithm of relative manufacturing

  6. Modulation of the shape and speed of a chemical wave in an unstirred Belousov-Zhabotinsky reaction by a rotating magnet.

    Science.gov (United States)

    Okano, Hideyuki; Kitahata, Hiroyuki

    2013-04-01

    The objective of this study was to observe whether a rotating magnetic field (RMF) could change the anomalous chemical wave propagation induced by a moderate-intensity gradient static magnetic field (SMF) in an unstirred Belousov-Zhabotinsky (BZ) reaction. The application of the SMF (maximum magnetic flux density = 0.22 T, maximum magnetic flux density gradient = 25.5 T/m, and peak magnetic force product (flux density × gradient) = 4 T(2) /m) accelerated the propagation velocity in a two-dimensional pattern. Characteristic anomalous patterns of the wavefront shape were generated and the patterns were dependent on the SMF distribution. The deformation and increase in the propagation velocity were diminished by the application of an RMF at a rotation rate of 1 rpm for a few minutes. Numerical simulation by means of the time-averaged value of the magnetic flux density gradient or the MF gradient force over one rotation partially supported the experimental observations. These considerations suggest that RMF exposure modulates the chemical wave propagation and that the degree of modulation could be, at least in part, dependent on the time-averaged MF distribution over one rotation. Bioelectromagnetics 34:220-230, 2013. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

  7. General 3D Lumped Thermal Model with Various Boundary Conditions for High Power IGBT Modules

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad; Ma, Ke; Blaabjerg, Frede

    2016-01-01

    Accurate thermal dynamics modeling of high power Insulated Gate Bipolar Transistor (IGBT) modules is important information for the reliability analysis and thermal design of power electronic systems. However, the existing thermal models have their limits to correctly predict these complicated...... thermal behaviors in the IGBTs. In this paper, a new three-dimensional (3D) lumped thermal model is proposed, which can easily be characterized from Finite Element Methods (FEM) based simulation and acquire the thermal distribution in critical points. Meanwhile the boundary conditions including...... the cooling system and power losses are modeled in the 3D thermal model, which can be adapted to different real field applications of power electronic converters. The accuracy of the proposed thermal model is verified by experimental results....

  8. Pimpinella anisum L. fruit: Chemical composition and effect on rat model of nonalcoholic fatty liver disease

    Directory of Open Access Journals (Sweden)

    Ali Asadollahpoor

    2017-01-01

    Full Text Available Background: Nonalcoholic fatty liver disease (NAFLD includes a group of chronic liver disorders caused by irregular accumulation of fat in liver tissue. The current study aimed to evaluate chemical composition and the effect of fruit extract and essential oil of Pimpinella anisum in experimental model of NAFLD. Materials and Methods: Sixty rats were randomly divided into ten groups, six in each group. NAFLD was induced in rats using choline-deficient diet for 90 days, followed by 30 days of treatment with 25, 50, 100, and 200 mg/kg/day of hydroethanolic extract (AE as well as 0.125, 0.25, and 0.5 mg/kg/day of essential oil (AO. Blood samples were collected in the final day, and lipid profile, aspartate aminotransferase (AST, alanine aminotransferase (ALT as well as biomarkers of oxidative damage including myeloperoxidase, lipid peroxidation, total thiol molecules, and ferric-reducing ability of plasma were measured. Liver tissue sections of the sacrificed rats were also assessed histologically. Results: AE and AO significantly reversed increase in the plasma levels of total cholesterol, low-density lipoprotein, and triacylglycerol and decrease in high-density lipoprotein level in a dose-dependent manner (P < 0.05. Serum levels of AST and ALT were also significantly modified by treatment with AE and AO (P < 0.05. Biomarkers of oxidative stress were modulated by administration of AE and AO (P < 0.05. Histological assessments also confirmed the effectiveness of treatments by reduced macrovesicular steatohepatitis. Conclusion: It could be concluded that P. anisum fruit extract and essential oil have beneficial effects in the treatment of NAFLD. Further studies are necessary to confirm safety and efficacy of this medicinal plant in clinical setting.

  9. The Detection of Metabolite-Mediated Gene Module Co-Expression Using Multivariate Linear Models.

    Directory of Open Access Journals (Sweden)

    Trishanta Padayachee

    Full Text Available Investigating whether metabolites regulate the co-expression of a predefined gene module is one of the relevant questions posed in the integrative analysis of metabolomic and transcriptomic data. This article concerns the integrative analysis of the two high-dimensional datasets by means of multivariate models and statistical tests for the dependence between metabolites and the co-expression of a gene module. The general linear model (GLM for correlated data that we propose models the dependence between adjusted gene expression values through a block-diagonal variance-covariance structure formed by metabolic-subset specific general variance-covariance blocks. Performance of statistical tests for the inference of conditional co-expression are evaluated through a simulation study. The proposed methodology is applied to the gene expression data of the previously characterized lipid-leukocyte module. Our results show that the GLM approach improves on a previous approach by being less prone to the detection of spurious conditional co-expression.

  10. Robustness of digitally modulated signal features against variation in HF noise model

    Directory of Open Access Journals (Sweden)

    Shoaib Mobien

    2011-01-01

    Full Text Available Abstract High frequency (HF band has both military and civilian uses. It can be used either as a primary or backup communication link. Automatic modulation classification (AMC is of an utmost importance in this band for the purpose of communications monitoring; e.g., signal intelligence and spectrum management. A widely used method for AMC is based on pattern recognition (PR. Such a method has two main steps: feature extraction and classification. The first step is generally performed in the presence of channel noise. Recent studies show that HF noise could be modeled by Gaussian or bi-kappa distributions, depending on day-time. Therefore, it is anticipated that change in noise model will have impact on features extraction stage. In this article, we investigate the robustness of well known digitally modulated signal features against variation in HF noise. Specifically, we consider temporal time domain (TTD features, higher order cumulants (HOC, and wavelet based features. In addition, we propose new features extracted from the constellation diagram and evaluate their robustness against the change in noise model. This study is targeting 2PSK, 4PSK, 8PSK, 16QAM, 32QAM, and 64QAM modulations, as they are commonly used in HF communications.

  11. Statistical modeling of nitrogen-dependent modulation of root system architecture in Arabidopsis thaliana.

    Science.gov (United States)

    Araya, Takao; Kubo, Takuya; von Wirén, Nicolaus; Takahashi, Hideki

    2016-03-01

    Plant root development is strongly affected by nutrient availability. Despite the importance of structure and function of roots in nutrient acquisition, statistical modeling approaches to evaluate dynamic and temporal modulations of root system architecture in response to nutrient availability have remained as widely open and exploratory areas in root biology. In this study, we developed a statistical modeling approach to investigate modulations of root system architecture in response to nitrogen availability. Mathematical models were designed for quantitative assessment of root growth and root branching phenotypes and their dynamic relationships based on hierarchical configuration of primary and lateral roots formulating the fishbone-shaped root system architecture in Arabidopsis thaliana. Time-series datasets reporting dynamic changes in root developmental traits on different nitrate or ammonium concentrations were generated for statistical analyses. Regression analyses unraveled key parameters associated with: (i) inhibition of primary root growth under nitrogen limitation or on ammonium; (ii) rapid progression of lateral root emergence in response to ammonium; and (iii) inhibition of lateral root elongation in the presence of excess nitrate or ammonium. This study provides a statistical framework for interpreting dynamic modulation of root system architecture, supported by meta-analysis of datasets displaying morphological responses of roots to diverse nitrogen supplies. © 2015 Institute of Botany, Chinese Academy of Sciences.

  12. Complex bifurcation patterns in a discrete predator–prey model with periodic environmental modulation

    Science.gov (United States)

    Harikrishnan, K. P.

    2018-02-01

    We consider the simplest model in the family of discrete predator-prey system and introduce for the first time an environmental factor in the evolution of the system by periodically modulating the natural death rate of the predator. We show that with the introduction of environmental modulation, the bifurcation structure becomes much more complex with bubble structure and inverse period doubling bifurcation. The model also displays the peculiar phenomenon of coexistence of multiple limit cycles in the domain of attraction for a given parameter value that combine and finally gets transformed into a single strange attractor as the control parameter is increased. To identify the chaotic regime in the parameter plane of the model, we apply the recently proposed scheme based on the correlation dimension analysis. We show that the environmental modulation is more favourable for the stable coexistence of the predator and the prey as the regions of fixed point and limit cycle in the parameter plane increase at the expense of chaotic domain.

  13. Technical Work Plan for: Thermodynamic Database for Chemical Modeling

    Energy Technology Data Exchange (ETDEWEB)

    C.F. Jovecolon

    2006-09-07

    The objective of the work scope covered by this Technical Work Plan (TWP) is to correct and improve the Yucca Mountain Project (YMP) thermodynamic databases, to update their documentation, and to ensure reasonable consistency among them. In addition, the work scope will continue to generate database revisions, which are organized and named so as to be transparent to internal and external users and reviewers. Regarding consistency among databases, it is noted that aqueous speciation and mineral solubility data for a given system may differ according to how solubility was determined, and the method used for subsequent retrieval of thermodynamic parameter values from measured data. Of particular concern are the details of the determination of ''infinite dilution'' constants, which involve the use of specific methods for activity coefficient corrections. That is, equilibrium constants developed for a given system for one set of conditions may not be consistent with constants developed for other conditions, depending on the species considered in the chemical reactions and the methods used in the reported studies. Hence, there will be some differences (for example in log K values) between the Pitzer and ''B-dot'' database parameters for the same reactions or species.

  14. A Conceptual Model to Identify Intent to Use Chemical-Biological Weapons

    Directory of Open Access Journals (Sweden)

    Mary Zalesny

    2017-10-01

    Full Text Available This paper describes a conceptual model to identify and interrelate indicators of intent of non-state actors to use chemical or biological weapons. The model expands on earlier efforts to understand intent to use weapons of mass destruction by building upon well-researched theories of intent and behavior and focusing on a sub-set of weapons of mass destruction (WMD to account for the distinct challenges of employing different types of WMD in violent acts. The conceptual model is presented as a first, critical step in developing a computational model for assessing the potential for groups to use chemical or biological weapons.

  15. Mathematical Modeling of Tin-Free Chemically-Active Antifouling Paint Behavior

    DEFF Research Database (Denmark)

    Yebra, Diego Meseguer; Kiil, Søren; Dam-Johansen, Kim

    2006-01-01

    Mathematical modeling has been used to characterize and validate the working mechanisms of tin-free, chemically-active antifouling (AF) paints. The model-based analysis of performance data from lab-scale rotary experiments has shown significant differences between antifouling technologies...... as regards the biocide leaching and the surface polishing processes. Hence, the modeling framework developed in this work is built so as to describe any generic, chemically-active AF paint through model parameters, the values of which can be obtained or adjusted from relatively fast measurements...

  16. Chemical kinetic modeling of component mixtures relevant to gasoline

    Energy Technology Data Exchange (ETDEWEB)

    Mehl, M; Curran, H J; Pitz, W J; Dooley, S; Westbrook, C K

    2008-05-29

    Detailed kinetic models of pyrolysis and combustion of hydrocarbon fuels are nowadays widely used in the design of internal combustion engines and these models are effectively applied to help meet the increasingly stringent environmental and energetic standards. In previous studies by the combustion community, such models not only contributed to the understanding of pure component combustion, but also provided a deeper insight into the combustion behavior of complex mixtures. One of the major challenges in this field is now the definition and the development of appropriate surrogate models able to mimic the actual features of real fuels. Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. Their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components. Aside the most commonly used surrogates containing iso-octane and n-heptane only, the so called Primary Reference Fuels (PRF), new mixtures have recently been suggested to extend the reference components in surrogate mixtures to also include alkenes and aromatics. It is generally agreed that, including representative species for all the main classes of hydrocarbons which can be found in real fuels, it is possible to reproduce very effectively in a wide range of operating conditions not just the auto-ignition propensity of gasoline or Diesel fuels, but also their physical properties and their combustion residuals [1]. In this work, the combustion behavior of several components relevant to gasoline surrogate formulation is computationally examined. The attention is focused on the autoignition of iso-octane, hexene and their mixtures. Some important issues relevant to the experimental and modeling investigation of such fuels are discussed with the help of rapid compression machine data and calculations. Following the model validation, the behavior of mixtures is discussed on the

  17. Environmental fate and transport of chemical signatures from buried landmines -- Screening model formulation and initial simulations

    Energy Technology Data Exchange (ETDEWEB)

    Phelan, J.M.; Webb, S.W.

    1997-06-01

    The fate and transport of chemical signature molecules that emanate from buried landmines is strongly influenced by physical chemical properties and by environmental conditions of the specific chemical compounds. Published data have been evaluated as the input parameters that are used in the simulation of the fate and transport processes. A one-dimensional model developed for screening agricultural pesticides was modified and used to simulate the appearance of a surface flux above a buried landmine, estimate the subsurface total concentration, and show the phase specific concentrations at the ground surface. The physical chemical properties of TNT cause a majority of the mass released to the soil system to be bound to the solid phase soil particles. The majority of the transport occurs in the liquid phase with diffusion and evaporation driven advection of soil water as the primary mechanisms for the flux to the ground surface. The simulations provided herein should only be used for initial conceptual designs of chemical pre-concentration subsystems or complete detection systems. The physical processes modeled required necessary simplifying assumptions to allow for analytical solutions. Emerging numerical simulation tools will soon be available that should provide more realistic estimates that can be used to predict the success of landmine chemical detection surveys based on knowledge of the chemical and soil properties, and environmental conditions where the mines are buried. Additional measurements of the chemical properties in soils are also needed before a fully predictive approach can be confidently applied.

  18. In silico screening of estrogen-like chemicals based on different nonlinear classification models.

    Science.gov (United States)

    Liu, Huanxiang; Papa, Ester; Walker, John D; Gramatica, Paola

    2007-07-01

    Increasing concern is being shown by the scientific community, government regulators, and the public about endocrine-disrupting chemicals that are adversely affecting human and wildlife health through a variety of mechanisms. There is a great need for an effective means of rapidly assessing endocrine-disrupting activity, especially estrogen-simulating activity, because of the large number of such chemicals in the environment. In this study, quantitative structure activity relationship (QSAR) models were developed to quickly and effectively identify possible estrogen-like chemicals based on 232 structurally-diverse chemicals (training set) by using several nonlinear classification methodologies (least-square support vector machine (LS-SVM), counter-propagation artificial neural network (CP-ANN), and k nearest neighbour (kNN)) based on molecular structural descriptors. The models were externally validated by 87 chemicals (prediction set) not included in the training set. All three methods can give satisfactory prediction results both for training and prediction sets, and the most accurate model was obtained by the LS-SVM approach through the comparison of performance. In addition, our model was also applied to about 58,000 discrete organic chemicals; about 76% were predicted not to bind to Estrogen Receptor. The obtained results indicate that the proposed QSAR models are robust, widely applicable and could provide a feasible and practical tool for the rapid screening of potential estrogens.

  19. Trimming algorithm of frequency modulation for CIAE-230 MeV proton superconducting synchrocyclotron model cavity

    Energy Technology Data Exchange (ETDEWEB)

    Li, Pengzhan, E-mail: lipengzhan@ciae.ac.cn; Zhang, Tianjue; Ji, Bin; Hou, Shigang; Guo, Juanjuan; Yin, Meng; Xing, Jiansheng; Lv, Yinlong; Guan, Fengping; Lin, Jun

    2017-01-21

    A new project, the 230 MeV proton superconducting synchrocyclotron for cancer therapy, was proposed at CIAE in 2013. A model cavity is designed to verify the frequency modulation trimming algorithm featuring a half-wave structure and eight sets of rotating blades for 1 kHz frequency modulation. Based on the electromagnetic (EM) field distribution analysis of the model cavity, the variable capacitor works as a function of time and the frequency can be written in Maclaurin series. Curve fitting is applied for theoretical frequency and original simulation frequency. The second-order fitting excels at the approximation given its minimum variance. Constant equivalent inductance is considered as an important condition in the calculation. The equivalent parameters of theoretical frequency can be achieved through this conversion. Then the trimming formula for rotor blade outer radius is found by discretization in time domain. Simulation verification has been performed and the results show that the calculation radius with minus 0.012 m yields an acceptable result. The trimming amendment in the time range of 0.328–0.4 ms helps to reduce the frequency error to 0.69% in Simulation C with an increment of 0.075 mm/0.001 ms, which is half of the error in Simulation A (constant radius in 0.328–0.4 ms). The verification confirms the feasibility of the trimming algorithm for synchrocyclotron frequency modulation. - Highlights: • A model cavity is designed to verify the trimming algorithm of frequency modulation. • The RF frequency is expressed by fitting approximation and Maclaurin series. • The variable capacitor of the cavity works as a function of time. • The trimming formula for blade radius is found by discretization in time domain. • The amendment solution helps to reduce the frequency error.

  20. An automation of design and modelling tasks in NX Siemens environment with original software - generator module

    Science.gov (United States)

    Zbiciak, M.; Grabowik, C.; Janik, W.

    2015-11-01

    Nowadays the design constructional process is almost exclusively aided with CAD/CAE/CAM systems. It is evaluated that nearly 80% of design activities have a routine nature. These design routine tasks are highly susceptible to automation. Design automation is usually made with API tools which allow building original software responsible for adding different engineering activities. In this paper the original software worked out in order to automate engineering tasks at the stage of a product geometrical shape design is presented. The elaborated software works exclusively in NX Siemens CAD/CAM/CAE environment and was prepared in Microsoft Visual Studio with application of the .NET technology and NX SNAP library. The software functionality allows designing and modelling of spur and helicoidal involute gears. Moreover, it is possible to estimate relative manufacturing costs. With the Generator module it is possible to design and model both standard and non-standard gear wheels. The main advantage of the model generated in such a way is its better representation of an involute curve in comparison to those which are drawn in specialized standard CAD systems tools. It comes from fact that usually in CAD systems an involute curve is drawn by 3 points that respond to points located on the addendum circle, the reference diameter of a gear and the base circle respectively. In the Generator module the involute curve is drawn by 11 involute points which are located on and upper the base and the addendum circles therefore 3D gear wheels models are highly accurate. Application of the Generator module makes the modelling process very rapid so that the gear wheel modelling time is reduced to several seconds. During the conducted research the analysis of differences between standard 3 points and 11 points involutes was made. The results and conclusions drawn upon analysis are shown in details.

  1. Chemical kinetic and photochemical data for use in stratospheric modelling

    Science.gov (United States)

    Demore, W. B.; Stief, L. J.; Kaufman, F.; Golden, D. M.; Hampton, R. F.; Kurylo, M. J.; Margitan, J. J.; Molina, M. J.; Watson, R. T.

    1979-01-01

    An evaluated set of rate constants and photochemical cross sections were compiled for use in modelling stratospheric processes. The data are primarily relevant to the ozone layer, and its possible perturbation by anthropogenic activities. The evaluation is current to, approximately, January, 1979.

  2. Chemical kinetics and photochemical data for use in stratospheric modeling

    Science.gov (United States)

    Demore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M. J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J.

    1992-01-01

    As part of a series of evaluated sets, rate constants and photochemical cross sections compiled by the NASA Panel for Data Evaluation are provided. The primary application of the data is in the modeling of stratospheric processes, with particular emphasis on the ozone layer and its possible perturbation by anthropogenic and natural phenomena. Copies of this evaluation are available from the Jet Propulsion Laboratory.

  3. Integrated chemical/physical and biological processes modeling ...

    African Journals Online (AJOL)

    The model is calibrated and validated with data from laboratory mesophilic anaerobic digesters operating from 7 to 20 d sludge age and fed a sewage primary and humus sludge mixture. These digesters yielded COD mass balances between 107 and 109% and N mass balances between 91 and 99%, and hence the ...

  4. Correlation-regression model for physico-chemical quality of ...

    African Journals Online (AJOL)

    abusaad

    Multiple regression models can predict EC at 5% level of significance. Nitrate, chlorides, TDS and ... Key words: Groundwater, water quality, bore well, water supply, correlation, regression. INTRODUCTION. Groundwater is the prime .... reservoir located 10 to 25 km away from the city and through more than 1850 bore wells ...

  5. A dam-reservoir module for a semi-distributed hydrological model

    Science.gov (United States)

    de Lavenne, Alban; Thirel, Guillaume; Andréassian, Vazken; Perrin, Charles; Ramos, Maria-Helena

    2017-04-01

    Developing modeling tools that help to assess the spatial distribution of water resources is a key issue to achieve better solutions for the optimal management of water availability among users in a river basin. Streamflow dynamics depends on (i) the spatial variability of rainfall, (ii) the heterogeneity of catchment behavior and response, and (iii) local human regulations (e.g., reservoirs) that store and control surface water. These aspects can be successfully handled by distributed or semi-distributed hydrological models. In this study, we develop a dam-reservoir module within a semi-distributed rainfall-runoff model (de Lavenne et al. 2016). The model runs at the daily time step, and has five parameters for each sub-catchment as well as a streamflow velocity parameter for flow routing. Its structure is based on two stores, one for runoff production and one for routing. The calibration of the model is performed from upstream to downstream sub-catchments, which efficiently uses spatially-distributed streamflow measurements. In a previous study, Payan et al. (2008) described a strategy to implement a dam module within a lumped rainfall-runoff model. Here we propose to adapt this strategy to a semi-distributed hydrological modelling framework. In this way, the specific location of existing reservoirs inside a river basin is explicitly accounted for. Our goal is to develop a tool that can provide answers to the different issues involved in spatial water management in human-influenced contexts and at large modelling scales. The approach is tested for the Seine basin in France. Results are shown for model performance with and without the dam module. Also, a comparison with the lumped GR5J model highlights the improvements obtained in model performance by considering human influences more explicitly, and by facilitating parameter identifiability. This work opens up new perspectives for streamflow naturalization analyses and scenario-based spatial assessment of water

  6. QSAR modeling for predicting mutagenic toxicity of diverse chemicals for regulatory purposes.

    Science.gov (United States)

    Basant, Nikita; Gupta, Shikha

    2017-06-01

    The safety assessment process of chemicals requires information on their mutagenic potential. The experimental determination of mutagenicity of a large number of chemicals is tedious and time and cost intensive, thus compelling for alternative methods. We have established local and global QSAR models for discriminating low and high mutagenic compounds and predicting their mutagenic activity in a quantitative manner in Salmonella typhimurium (TA) bacterial strains (TA98 and TA100). The decision treeboost (DTB)-based classification QSAR models discriminated among two categories with accuracies of >96% and the regression QSAR models precisely predicted the mutagenic activity of diverse chemicals yielding high correlations (R 2) between the experimental and model-predicted values in the respective training (>0.96) and test (>0.94) sets. The test set root mean squared error (RMSE) and mean absolute error (MAE) values emphasized the usefulness of the developed models for predicting new compounds. Relevant structural features of diverse chemicals that were responsible and influence the mutagenic activity were identified. The applicability domains of the developed models were defined. The developed models can be used as tools for screening new chemicals for their mutagenicity assessment for regulatory purpose.

  7. PENGEMBANGAN MODUL KEANEKARAGAMAN HAYATI DAN VIRUS BERBASIS MODEL INKUIRI TERBIMBING UNTUK SISWA KELAS X MAN 1 MALANG

    Directory of Open Access Journals (Sweden)

    Samsul Bahri

    2016-02-01

    Full Text Available One of the efforts to achieve competence learn is though teaching activites of the students in the school MAN 1 Malang using teaching materials in the form of guided inquiry model based module on biodiversity and virus material. The purpose of this study are (1 produces a module for teaching materials in the form of virus based biodeversity and virus model of guided inquiry which is validated by an experts module materials and experts in the field of education; and (2 knowing the effectiveness of biodiversity and virus module model based guided inquiry to improve cognitive learning outcomes and science process skill of students in grade X MAN 1 Malang. This study is a research and development using the development model 4D (four D model that has been developed by Thiagarajan (1974, which contained four steps: define, design, develop and disseminate. This research is only done to the extent of develop with limited trial of module product to the students of gade XI MIA MAN 1 Malang. The validation results of the module matter experts expressed feasibility level with presentations 90,38%, module expert 87,5%, an expert in the field of education 90.32% and limited trial 79,16%. Therefore, it was concluded that the teaching materials developed in the form of modules can be applied to study of biodeversity and virus levels SMA/MA. Salah satu upaya mencapai kompetensi belajar ialah melalui kegiatan pengajaran terhadap siswa di sekolah MAN 1 Malang dengan menggunakan bahan ajar berupa modul berbasis model inkuiri terbimbing pada materi keanekaragaman hayati dan virus. Tujuan penelitian ini adalah (1 menghasilkan bahan ajar berupa modul keanekaragaman hayati dan virus berbasis model inkuiri terbimbing yang layak dan tervalidasi oleh ahli materi, ahli modul dan ahli pendidikan di lapangan; dan (2 mengetahui tingkat keefektifan modul keanekaragaman hayati dan virus berbasis model inkuiri terbimbing untuk siswa kelas X MAN 1 Malang. Penyusunan modul

  8. Mechanical and chemical compaction model for sedimentary basin simulators

    Science.gov (United States)

    Schneider, F.; Potdevin, J. L.; Wolf, S.; Faille, I.

    1996-10-01

    This article presents a sediment compaction model for sedimentary basin simulators. The concepts previously used in sedimentary basin models are generalized and described in our model based on the formalism specific to rock and soil mechanics. Sediment compaction is described on a geological time scale by an elastoplastic model in which the elastic modulus and the strain hardening modulus increase when deformation increases. The plastic limit is the maximum vertical effective stress reached by the sediment. The rheology of the sediment is defined by a relationship that couples the porosity (or volume) of the sediment with the vertical effective stress, assuming uniaxial deformation. The model also incorporates a viscoplastic term in the compaction equation. This component macroscopically considers viscous compaction phenomena such as pressure-solution. The viscosity coefficient is considered to be a function of the temperature. Some theoretical considerations allow us to conclude that the thermal dependency of the viscosity is given with an Arrhenius law in which the activation energy ranges from 20 kJ / mole to 50 kJ / mole. Using viscosity coefficients extrapolated from previous laboratory experiments, a sensitivity study shows significant effects of viscous deformation on the compaction of basins older than 1 Ma. In another study, the viscosity coefficient is determined by matching the results of numerical simulations with laboratory and borehole data obtained from literature. For chalk a constant viscosity coefficient of 2.5 GPa · Ma (8 × 10 22 Pa · s) has been determined. Assuming viscosity as a function of temperature with an activation energy of 40 kJ / mole, chalk viscosity at 15°C is calibrated around 25 GPa · Ma. Simulations with different thermal gradients show that porosity is a function of the temperature. Furthermore, simulations covering different lengths of time, show that porosity is also a function of time.

  9. Three-Dimensional Modeling of the Thermal Behavior of a Lithium-Ion Battery Module for Hybrid Electric Vehicle Applications

    Directory of Open Access Journals (Sweden)

    Jaeshin Yi

    2014-11-01

    Full Text Available This paper reports a modeling methodology to predict the effects of operating conditions on the thermal behavior of a lithium-ion battery (LIB module. The potential and current density distributions on the electrodes of an LIB cell are predicted as a function of discharge time based on the principle of charge conservation. By using the modeling results of the potential and current density distributions of the LIB cell, the non-uniform distribution of the heat generation rate in a single LIB cell within the module is calculated. Based on the heat generation rate in the single LIB cell determined as a function of the position on the electrode and time, a three-dimensional thermal modeling of an LIB module is performed to calculate the three-dimensional velocity, pressure, and temperature distributions within the LIB module as a function of time at various operating conditions. Thermal modeling of an LIB module is validated by the comparison between the experimental measurements and the modeling results. The effect of the cooling condition of the LIB module on the temperature rise of the LIB cells within the module and the uniformity of the distribution of the cell temperatures are analyzed quantitatively based on the modeling results.

  10. A Temperature-Dependent Thermal Model of IGBT Modules Suitable for Circuit-Level Simulations

    DEFF Research Database (Denmark)

    Wu, Rui; Wang, Huai; Pedersen, Kristian Bonderup

    2016-01-01

    A basic challenge in the IGBT transient simulation study is to obtain the realistic junction temperature, which demands not only accurate electrical simulations but also precise thermal impedance. This paper proposed a transient thermal model for IGBT junction temperature simulations during short...... circuits or overloads. The updated Cauer thermal model with varying thermal parameters is obtained by means of FEM thermal simulations with temperature-dependent physical parameters. The proposed method is applied to a case study of a 1700 V/1000 A IGBT module. Furthermore, a testing setup is built up...

  11. Capturing dopaminergic modulation and bimodal membrane behaviour of striatal medium spiny neurons in accurate, reduced models

    OpenAIRE

    Humphries, M.D.; Lepora, N.; R. Wood; Gumey, K.

    2009-01-01

    Loss of dopamine from the striatum can cause both profound motor deficits, as in Parkinson's disease, and disrupt learning. Yet the effect of dopamine on striatal neurons remains a complex and controversial topic, and is in need of a comprehensive framework. We extend a reduced model of the striatal medium spiny neuron (MSN) to account for dopaminergic modulation of its intrinsic ion channels and synaptic inputs. We tune our D1 and D2 receptor MSN models using data from a recent large-scale c...

  12. Dietary factors modulate Helicobacter-associated gastric cancer in rodent models.

    Science.gov (United States)

    Fox, James G; Wang, Timothy C

    2014-01-01

    Since its discovery in 1982, the global importance of Helicobacter pylori-induced disease, particularly in developing countries, remains high. The use of rodent models, particularly mice, and the unanticipated usefulness of the gerbil to study H. pylori pathogenesis have been used extensively to study the interactions of the host, the pathogen, and the environmental conditions influencing the outcome of persistent H. pylori infection. Dietary factors in humans are increasingly recognized as being important factors in modulating progression and severity of H. pylori-induced gastric cancer. Studies using rodent models to verify and help explain mechanisms whereby various dietary ingredients impact disease outcome should continue to be extremely productive.

  13. Modelling and simulation of a pervaporation process using tubular module for production of anhydrous ethanol

    Science.gov (United States)

    Hieu, Nguyen Huu

    2017-09-01

    Pervaporation is a potential process for the final step of ethanol biofuel production. In this study, a mathematical model was developed based on the resistance-in-series model and a simulation was carried out using the specialized simulation software COMSOL Multiphysics to describe a tubular type pervaporation module with membranes for the dehydration of ethanol solution. The permeance of membranes, operating conditions, and feed conditions in the simulation were referred from experimental data reported previously in literature. Accordingly, the simulated temperature and density profiles of pure water and ethanol-water mixture were validated based on existing published data.

  14. Modeling of testosterone regulation by pulse-modulated feedback: An experimental data study

    Science.gov (United States)

    Mattsson, Per; Medvedev, Alexander

    2013-10-01

    The continuous part of a hybrid (pulse-modulated) model of testosterone feedback regulation is extended with infinite-dimensional and nonlinear dynamics, to better explain the testosterone concentration profiles observed in clinical data. A linear least-squares based optimization algorithm is developed for the purpose of detecting impulses of gonadotropin-realsing hormone from measured concentration of luteinizing hormone. The parameters in the model are estimated from hormone concentration measured in human males, and simulation results from the full closed-loop system are provided.

  15. Impact of Lifetime Model Selections on the Reliability Prediction of IGBT Modules in Modular Multilevel Converters

    DEFF Research Database (Denmark)

    Zhang, Yi; Wang, Huai; Wang, Zhongxu

    2017-01-01

    Power cycling in semiconductor modules contributes to repetitive thermal-mechanical stresses, which in return accumulate as fatigue on the devices, and challenge the lifetime. Typically, lifetime models are expressed in number-of-cycles, within which the device can operate without failures under...... predefined conditions. In these lifetime models, thermal stresses (e.g., junction temperature variations) are commonly considered. However, the lifetime of power devices involves in crossdisciplinary knowledge. As a result, the lifetime prediction is affected by the selected lifetime model. In this regard......, this paper benchmarks the most commonly-employed lifetime models of power semiconductor devices for offshore Modular Multilevel Converters (MMC) based wind farms. The benchmarking reveals that the lifetime model selection has a significant impact on the lifetime estimation. The use of analytical lifetime...

  16. Reactor design, cold-model experiment and CFD modeling for chemical looping combustion

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shaohua; Ma, Jinchen; Hu, Xintao; Zhao, Haibo; Wang, Baowen; Zheng, Chuguang [Huazhong Univ. of Science and Technology, Wuhan (China). State Key Lab. of Coal Combustion

    2013-07-01

    Chemical looping combustion (CLC) is an efficient, clean and cheap technology for CO{sub 2} capture, and an interconnected fluidized bed is more appropriate solution for CLC. This paper aims to design a reactor system for CLC, carry out cold-model experiment of the system, and model fuel reactor using commercial CFD software. As for the CLC system, the air reactor (AR) is designed as a fast fluidized bed while the fuel reactor (FR) is a bubbling bed; a cyclone is used for solid separation of the AR exit flow. The AR and FR are separated by two U-type loop seals to remain gas sealed. Considered the chemical kinetics of oxygen carrier, fluid dynamics, pressure balance and mass balance of the system simultaneously, some key design parameters of a CH{sub 4}-fueled and Fe{sub 2}O{sub 3}/Al{sub 2}O{sub 3}-based CLC reactor (thermal power of 50 kWth) are determined, including key geometric parameters (reactor cross-sectional area and reactor height) and operation parameters (bed material quantity, solid circulation rate, apparent gas velocity of each reactor). A cold-model bench having same geometric parameters with its prototype is built up to study the effects of various operation conditions (including gas velocity in the reactors and loop seals, and bed material height, etc.) on the solids circulation rate, gas leakage, and pressure balance. It is witnessed the cold-model system is able to meet special requirements for CLC system such as gas sealing between AR and FR, the circulation rate and particles residence time. Furthermore, the thermal FR reactor with oxygen carrier of Fe{sub 2}O{sub 3}/Al{sub 2}O{sub 3} and fuel of CH{sub 4} is simulated by commercial CFD solver FLUENT. It is found that for the design case the combustion efficiency of CH{sub 4} reaches 88.2%. A few part of methane is unburned due to fast, large bubbles rising through the reactor.

  17. Prediction of carcinogenicity for diverse chemicals based on substructure grouping and SVM modeling.

    Science.gov (United States)

    Tanabe, Kazutoshi; Lučić, Bono; Amić, Dragan; Kurita, Takio; Kaihara, Mikio; Onodera, Natsuo; Suzuki, Takahiro

    2010-11-01

    The Carcinogenicity Reliability Database (CRDB) was constructed by collecting experimental carcinogenicity data on about 1,500 chemicals from six sources, including IARC, and NTP databases, and then by ranking their reliabilities into six unified categories. A wide variety of 911 organic chemicals were selected from the database for QSAR modeling, and 1,504 kinds of different molecular descriptors were calculated, based on their 3D molecular structures as modeled by the Dragon software. Positive (carcinogenic) and negative (non-carcinogenic) chemicals containing various substructures were counted using atom and functional group count descriptors, and the statistical significance of ratios of positives to negatives was tested for those substructures. Very few were judged to be strongly related to carcinogenicity, among substructures known to be responsible for carcinogens as revealed from biomedical studies. In order to develop QSAR models for the prediction of the carcinogenicities of a wide variety of chemicals with a satisfactory performance level, the relationship between the carcinogenicity data with improved reliability and a subset of significant descriptors selected from 1,504 Dragon descriptors was analyzed with a support vector machine (SVM) method: the classification function (SVC) for weighted data in LIBSVM program was used to classify chemicals into two carcinogenic categories (positive or negative), where weights were set depending on the reliabilities of the carcinogenicity data. The quality and stability of the models presented were tested by performing a dual cross-validation procedure. A single SVM model as the first step was developed for all the 911 chemicals using 250 selected descriptors, achieving an overall accuracy level, i.e., positive and negative correct estimate, of about 70%. In order to improve the accuracy of the final model, the 911 chemicals were classified into 20 mutually overlapping subgroups according to contained substructures

  18. Mathematical model for solar drying of potato cylinders with thermal conductivity radially modulated

    Science.gov (United States)

    Trujillo Arredondo, Mariana

    2014-05-01

    A mathematical model for drying potato cylinders using solar radiation is proposed and solved analytically. The model incorporates the energy balance for the heat capacity of the potato, the radiation heat transfer from the potato toward the drying chamber and the solar radiation absorbed by the potato during the drying process. Potato cylinders are assumed to exhibit a thermal conductivity which is radially modulated. The method of the Laplace transform, with integral Bromwich and residue theorem will be applied and the analytic solutions for the temperature profiles in the potato cylinder will be derived in the form of an infinite series of Bessel functions, when the thermal conductivity is constant; and in the form of an infinite series of Heun functions, when the thermal conductivity has a linear radial modulation. All computations are performed using computer algebra, specifically Maple. It is expected that the analytical results obtained will be useful in food engineering and industry. Our results suggest some lines for future investigations such as the adoption of more general forms of radial modulation for the thermal conductivity of potato cylinders; and possible applications of other computer algebra software such as Maxima and Mathematica.

  19. Finite Element Model for Thermal-Structural analysis of CLIC Lab Module type 0#2

    CERN Document Server

    Moilanen, Antti; Vamvakas, Alex; Vainola, Jukka Ilmari; Doebert, Steffen

    2017-01-01

    Temperature changes lead to unwanted thermo-mechanical deformations in the components of the Compact Linear Collider (CLIC) module. There are several sources and sinks of heat around the CLIC two-beam module. Heat is generated in the components that produce, transfer, and extract radio frequency (RF) power. Excess heat is removed from the components by cooling water as well as dissipated to air by convection from the outer surfaces of the components. The ambient temperature might also vary along the tunnel during the operation of CLIC. Due to tight assembling and alignment tolerances, it is necessary to minimize the thermo-mechanical deformations in the components. In this paper, the steps of thermal-structural Finite Element Analysis (FEA) of CLIC lab module type 0#2 are described from geometry model simplification to setting up the simulation. The description is accompanied by useful hints for CATIA and ANSYS users performing similar modelling tasks. A reliable computer simulation is important for studying ...

  20. Complementary responses to mean and variance modulations in the perfect integrate-and-fire model.

    Science.gov (United States)

    Pressley, Joanna; Troyer, Todd W

    2009-07-01

    In the perfect integrate-and-fire model (PIF), the membrane voltage is proportional to the integral of the input current since the time of the previous spike. It has been shown that the firing rate within a noise free ensemble of PIF neurons responds instantaneously to dynamic changes in the input current, whereas in the presence of white noise, model neurons preferentially pass low frequency modulations of the mean current. Here, we prove that when the input variance is perturbed while holding the mean current constant, the PIF responds preferentially to high frequency modulations. Moreover, the linear filters for mean and variance modulations are complementary, adding exactly to one. Since changes in the rate of Poisson distributed inputs lead to proportional changes in the mean and variance, these results imply that an ensemble of PIF neurons transmits a perfect replica of the time-varying input rate for Poisson distributed input. A more general argument shows that this property holds for any signal leading to proportional changes in the mean and variance of the input current.

  1. A physical and chemical model of early lunar history

    Science.gov (United States)

    Hubbard, N. J.; Minear, J. W.

    1975-01-01

    A 'cool' thermal model of the moon's early history is discussed in terms of lunar petrology. Heat from the totally molten outer half of the moon's volume was, according to the model, lost to space and to the lunar interior, so that, barring additions of heat from external sources, all petrogenesis operating exclusively on material of the initially totally molten zone must have occured in an environment of decreasing temperatures. Mare basalts would result from hybridization by migration, mixing, and reequilibration of a variety of intercumulus liquids. Evidence is considered for the layered structure and a significant structural boundary that should result from differentiation of the approximately 350-km-thick initially totally molten zone. Magnetization of lunar rocks is considered.

  2. Numerical study of Potts models with aperiodic modulations: influence on first-order transitions

    Science.gov (United States)

    Branco, Nilton; Girardi, Daniel

    2012-02-01

    We perform a numerical study of Potts models on a rectangular lattice with aperiodic interactions along one spatial direction. The number of states q is such that the transition is a first-order one for the uniform model. The Wolff algorithm is employed, for many lattice sizes, allowing for a finite-size scaling analyses to be carried out. Three different self-dual aperiodic sequences are employed, such that the exact critical temperature is known: this leads to precise results for the exponents. We analyze models with q=6 and 15 and show that the Harris-Luck criterion, originally introduced in the study of continuous transitions, is obeyed also for first-order ones. The new universality class that emerges for relevant aperiodic modulations depends on the number of states of the Potts model, as obtained elsewhere for random disorder, and on the aperiodic sequence. We determine the occurrence of log-periodic behavior, as expected for models with aperiodic modulated interactions.

  3. An AeroCom initial assessment – optical properties in aerosol component modules of global models

    Directory of Open Access Journals (Sweden)

    S. Kinne

    2006-01-01

    Full Text Available The AeroCom exercise diagnoses multi-component aerosol modules in global modeling. In an initial assessment simulated global distributions for mass and mid-visible aerosol optical thickness (aot were compared among 20 different modules. Model diversity was also explored in the context of previous comparisons. For the component combined aot general agreement has improved for the annual global mean. At 0.11 to 0.14, simulated aot values are at the lower end of global averages suggested by remote sensing from ground (AERONET ca. 0.135 and space (satellite composite ca. 0.15. More detailed comparisons, however, reveal that larger differences in regional distribution and significant differences in compositional mixture remain. Of particular concern are large model diversities for contributions by dust and carbonaceous aerosol, because they lead to significant uncertainty in aerosol absorption (aab. Since aot and aab, both, influence the aerosol impact on the radiative energy-balance, the aerosol (direct forcing uncertainty in modeling is larger than differences in aot might suggest. New diagnostic approaches are proposed to trace model differences in terms of aerosol processing and transport: These include the prescription of common input (e.g. amount, size and injection of aerosol component emissions and the use of observational capabilities from ground (e.g. measurements networks or space (e.g. correlations between aerosol and clouds.

  4. Implementation and testing of a desert dust module in a regional climate model

    Directory of Open Access Journals (Sweden)

    A. S. Zakey

    2006-01-01

    Full Text Available In an effort to improve our understanding of aerosol impacts on climate, we implement a desert dust module within a regional climate model (RegCM. The dust module includes emission, transport, gravitational settling, wet and dry removal and calculations of dust optical properties. The coupled RegCM-dust model is used to simulate two dust episodes observed over the Sahara region (a northeastern Africa dust outbreak, and a west Africa-Atlantic dust outbreak observed during the SHADE "Saharan Dust Experiment", as well as a three month simulation over an extended domain covering the Africa-Europe sector. Comparisons with satellite and local aerosol optical depth measurements shows that the model captures the main spatial (both horizontal and vertical and temporal features of the dust distribution. The main model deficiency occurs in the representation of certain dynamical patterns observed during the SHADE case which is associated with an active easterly wave that contributed to the generation of the dust outbreak. The model appears suitable to conduct long term simulations of the effects of Saharan dust on African and European climate.

  5. Functional characterization of neurotransmitter activation and modulation in a nematode model ligand-gated ion channel.

    Science.gov (United States)

    Heusser, Stephanie A; Yoluk, Özge; Klement, Göran; Riederer, Erika A; Lindahl, Erik; Howard, Rebecca J

    2016-07-01

    The superfamily of pentameric ligand-gated ion channels includes neurotransmitter receptors that mediate fast synaptic transmission in vertebrates, and are targets for drugs including alcohols, anesthetics, benzodiazepines, and anticonvulsants. However, the mechanisms of ion channel opening, gating, and modulation in these receptors leave many open questions, despite their pharmacological importance. Subtle conformational changes in both the extracellular and transmembrane domains are likely to influence channel opening, but have been difficult to characterize given the limited structural data available for human membrane proteins. Recent crystal structures of a modified Caenorhabditis elegans glutamate-gated chloride channel (GluCl) in multiple states offer an appealing model system for structure-function studies. However, the pharmacology of the crystallographic GluCl construct is not well established. To establish the functional relevance of this system, we used two-electrode voltage-clamp electrophysiology in Xenopus oocytes to characterize activation of crystallographic and native-like GluCl constructs by L-glutamate and ivermectin. We also tested modulation by ethanol and other anesthetic agents, and used site-directed mutagenesis to explore the role of a region of Loop F which was implicated in ligand gating by molecular dynamics simulations. Our findings indicate that the crystallographic construct functionally models concentration-dependent agonism and allosteric modulation of pharmacologically relevant receptors. Specific substitutions at residue Leu174 in loop F altered direct L-glutamate activation, consistent with computational evidence for this region's role in ligand binding. These insights demonstrate conservation of activation and modulation properties in this receptor family, and establish a framework for GluCl as a model system, including new possibilities for drug discovery. In this study, we elucidate the validity of a modified glutamate

  6. Imaging, microscopic analysis, and modeling of a CdTe module degraded by heat and light

    Energy Technology Data Exchange (ETDEWEB)

    Johnston, Steve; Albin, David; Hacke, Peter; Harvey, Steven P.; Moutinho, Helio; Jiang, Chun-Sheng; Xiao, Chuanxiao; Parikh, Anuja; Nardone, Marco; Al-Jassim, Mowafak; Metzger, Wyatt K.

    2018-05-01

    Photoluminescence (PL), electroluminescence (EL), and dark lock-in thermography are collected during stressing of a CdTe module under one-Sun light at an elevated temperature of 100 degrees C. The PL imaging system is simple and economical. The PL images show differing degrees of degradation across the module and are less sensitive to effects of shunting and resistance that appear on the EL images. Regions of varying degradation are chosen based on avoiding pre-existing shunt defects. These regions are evaluated using time-of-flight secondary ion-mass spectrometry and Kelvin probe force microscopy. Reduced PL intensity correlates to increased Cu concentration at the front interface. Numerical modeling and measurements agree that the increased Cu concentration at the junction also correlates to a reduced space charge region.

  7. Chemically functionalized single-walled carbon nanotube films modulate the morpho-functional and proliferative characteristics of astrocytes.

    Science.gov (United States)

    Gottipati, Manoj K; Samuelson, Josheua J; Kalinina, Irina; Bekyarova, Elena; Haddon, Robert C; Parpura, Vladimir

    2013-09-11

    We used single-walled carbon nanotube (CNT) films to modulate the morpho-functional and proliferative characteristics of astrocytes. When plated on the CNT films of various thicknesses, astrocytes grow bigger and rounder in shape with a decrease in the immunoreactivity of glial fibrillary acidic protein along with an increase in their proliferation, changes associated with the dedifferentiation of astrocytes in culture. Thus, CNT films, as a coating material for electrodes used in brain machine interface, could reduce astrogliosis around the site of implantation.

  8. Models of Cerebral-Body Perfusion and Cerebral Chemical Transport.

    Science.gov (United States)

    1988-03-01

    Compartmental modelling, perfusion flux and pressure, interaction between cerebral, respiratory and heart syz 19. TRACT (Continue on reverse if niecesmay and...ZFB and -CB (0 < (18) Zp 3l where a (- 10000) Indicates the ratio of the vein-venous sinous to the cerebrospinal fluid-brain barrier, and 03( = 1...mean venous sinous efflux. Is given by Q, = Q; a Q" = 750m.mlin. Because Q, Q; and Q; are a-priori known, and the mean head values h cC . hlp, h;,A

  9. A quantum constrained kinematic model for elementary chemical reactions

    Science.gov (United States)

    McCaffery, Anthony J.; Truhins, Kaspars; Whiteley, Thomas W. J.

    1998-05-01

    The model we have termed quantum constrained kinematics and found to give an accurate account of atom-diatom inelastic scattering is tested by application to elementary atom-molecule reactive collisions. The approach emphasizes the disposal of initial relative momentum into rotational angular momentum of the product diatomic via vector relations that are constrained by the internal quantum structure of the product diatomic. We introduce the concept of vibrational momentum of the atoms in a diatomic molecule in order to treat vibrational and rotational excitation of the product species. This representation is valuable in providing a realistic picture of the motion in a heteronuclear diatomic and also indicates how the enthalpy of a reaction may be disposed in momentum terms. It may also provide criteria for assessing the likelihood of particular reaction mechanisms. Comparison of results calculated using the quantum constrained kinematic model with experimental data indicates a number of simple, transferable rule-of-thumb guides to the outcome of reactive collisions. Most probable j values and distributions are accurately predicted using readily available data in parameter-free calculations. It is found that in reactive collisions, initial velocity distributions are mapped onto those of product rotational states via an effective impact parameter distribution that is sharply peaked around the half bond length of the product diatomic molecule.

  10. Modulating the optical properties of the AIE fluophor confined within UiO-66's nanochannels for chemical sensing.

    Science.gov (United States)

    Lu, Zhixiang; Wu, Mingjiang; Wu, Shuang; Yang, Shaoxiong; Li, Yuan; Liu, Xiaolan; Zheng, Liyan; Cao, Qiue; Ding, Zhongtao

    2016-10-14

    Transformation of aggregation induced emission (AIE) molecules into functional materials can greatly tune their fluorescence properties and expand their related potential applications. Here, we demonstrate a facile strategy to modulate the fluorescence properties of AIE molecules by confining them within the nanochannels of metal-organic frameworks (MOFs). AIE molecules (4,4'-(hydrazine-1,2-diylidene bis(methanylylidene)) bis(3-hydroxybenzoic acid), HDBB) with pH-dependent emission were successfully integrated into UiO-66 resulting in a UiO-66⊃HDBB complex while maintaining the crystal structure by the host-guest process. The fluorescence properties of HDBB can be modulated by virtue of the unique nanospace confining effect. Furthermore, UiO-66⊃HDBB was used as a sensitive and selective fluorescent probe for Cu 2+ detection in aqueous solution. This study provides a facile strategy for the construction of high performance AIE based luminescent materials with adjustable properties for potential applications.

  11. Dynamic chemical process modelling and validation: Theory and application to industrial and literature case study

    OpenAIRE

    Schmal, J.P.

    2014-01-01

    Dynamic chemical process modelling is still largely considered an art. In this thesis the theory of large-scale chemical process modelling and validation is discussed and initial steps to extend the theory are explored. In particular we pay attention to the effect of the level of detail on the model simulation and optimisation performance. We investigate the liquid-filled tubular reactor, HIDiC and optimize the start-up from the cold state of part of a (open literature) plant. Furthermore, an...

  12. Amoeba-like motion of an oil droplet. Chemical model of self-motile organisms

    Science.gov (United States)

    Sumino, Y.; Yoshikawa, K.

    2014-06-01

    In this paper, we demonstrate our recent attempt to construct a chemical model system of amoeboid motion. The system is intended to mimic biological motility based on the generation and collapse of an elastic aggregate; it is composed of oil, water, and surfactants. In this chemical system, the oil-water interface shows extension and retreat of spherical extrusions accompanied by the generation of aggregate on the interface. This instability of the oil-water interface can cause autonomous splitting and motion of a floating oil droplet. The current mathematical model based on the generation of a passive elastic gel is explained, as well as the discrepancy between the model and the experiments. We further describe recently observed microscopic characteristics of the aggregate formation process that might cause the interfacial instability. Finally, we discuss the disadvantage of a chemical model system compared with active colloid and in vitro biological systems, and also mention its potential advantages.

  13. Model documentation report: Industrial sector demand module of the national energy modeling system

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-01-01

    This report documents the objectives, analytical approach, and development of the National Energy Modeling System (NEMS) Industrial Demand Model. The report catalogues and describes model assumptions, computational methodology, parameter estimation techniques, and model source code. This document serves three purposes. First, it is a reference document providing a detailed description of the NEMS Industrial Model for model analysts, users, and the public. Second, this report meets the legal requirements of the Energy Information Administration (EIA) to provide adequate documentation in support of its model. Third, it facilitates continuity in model development by providing documentation from which energy analysts can undertake model enhancements, data updates, and parameter refinements as future projects.

  14. Chemical genomics in plant biology.

    Science.gov (United States)

    Sadhukhan, Ayan; Sahoo, Lingaraj; Panda, Sanjib Kumar

    2012-06-01

    Chemical genomics is a newly emerged and rapidly progressing field in biology, where small chemical molecules bind specifically and reversibly to protein(s) to modulate their function(s), leading to the delineation and subsequent unravelling of biological processes. This approach overcomes problems like lethality and redundancy of classical genetics. Armed with the powerful techniques of combinatorial synthesis, high-throughput screening and target discovery chemical genomics expands its scope to diverse areas in biology. The well-established genetic system of Arabidopsis model allows chemical genomics to enter into the realm of plant biology exploring signaling pathways of growth regulators, endomembrane signaling cascades, plant defense mechanisms and many more events.

  15. Mammalian models of chemically induced primary malignancies exploitable for imaging-based preclinical theragnostic research.

    Science.gov (United States)

    Liu, Yewei; Yin, Ting; Feng, Yuanbo; Cona, Marlein Miranda; Huang, Gang; Liu, Jianjun; Song, Shaoli; Jiang, Yansheng; Xia, Qian; Swinnen, Johannes V; Bormans, Guy; Himmelreich, Uwe; Oyen, Raymond; Ni, Yicheng

    2015-10-01

    Compared with transplanted tumor models or genetically engineered cancer models, chemically induced primary malignancies in experimental animals can mimic the clinical cancer progress from the early stage on. Cancer caused by chemical carcinogens generally develops through three phases namely initiation, promotion and progression. Based on different mechanisms, chemical carcinogens can be divided into genotoxic and non-genotoxic ones, or complete and incomplete ones, usually with an organ-specific property. Chemical carcinogens can be classified upon their origins such as environmental pollutants, cooked meat derived carcinogens, N-nitroso compounds, food additives, antineoplastic agents, naturally occurring substances and synthetic carcinogens, etc. Carcinogen-induced models of primary cancers can be used to evaluate the diagnostic/therapeutic effects of candidate drugs, investigate the biological influential factors, explore preventive measures for carcinogenicity, and better understand molecular mechanisms involved in tumor initiation, promotion and progression. Among commonly adopted cancer models, chemically induced primary malignancies in mammals have several advantages including the easy procedures, fruitful tumor generation and high analogy to clinical human primary cancers. However, in addition to the time-consuming process, the major drawback of chemical carcinogenesis for translational research is the difficulty in noninvasive tumor burden assessment in small animals. Like human cancers, tumors occur unpredictably also among animals in terms of timing, location and the number of lesions. Thanks to the availability of magnetic resonance imaging (MRI) with various advantages such as ionizing-free scanning, superb soft tissue contrast, multi-parametric information, and utility of diverse contrast agents, now a workable solution to this bottleneck problem is to apply MRI for noninvasive detection, diagnosis and therapeutic monitoring on those otherwise

  16. A Lumped Thermal Model Including Thermal Coupling and Thermal Boundary Conditions for High Power IGBT Modules

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad; Ma, Ke; Blaabjerg, Frede

    2018-01-01

    Detailed thermal dynamics of high power IGBT modules are important information for the reliability analysis and thermal design of power electronic systems. However, the existing thermal models have their limits to correctly predict these complicated thermal behavior in the IGBTs: The typically used...... thermal model based on one-dimensional RC lumps have limits to provide temperature distributions inside the device, moreover some variable factors in the real-field applications like the cooling and heating conditions of the converter cannot be adapted. On the other hand, the more advanced three......-dimensional thermal models based on Finite Element Method (FEM) need massive computations, which make the long-term thermal dynamics difficult to calculate. In this paper, a new lumped three-dimensional thermal model is proposed, which can be easily characterized from FEM simulations and can acquire the critical...

  17. A Simplified Method for the 3D Printing of Molecular Models for Chemical Education

    Science.gov (United States)

    Jones, Oliver A. H.; Spencer, Michelle J. S.

    2018-01-01

    Using tangible models to help students visualize chemical structures in three dimensions has been a mainstay of chemistry education for many years. Conventional chemistry modeling kits are, however, limited in the types and accuracy of the molecules, bonds and structures they can be used to build. The recent development of 3D printing technology…

  18. Developing, Applying, and Evaluating Models for Rapid Screening of Chemical Exposures

    DEFF Research Database (Denmark)

    Arnot, J.; Shin, H.; Ernstoff, Alexi

    2015-01-01

    provides an introduction to underlying principles of some models used for exposure- and risk-based HTS for chemical prioritization for human health, including tools used in the ExpoDat project (USEtox, RAIDAR, CalTox) and other initiatives (SHEDS-HT). Case study examples of HTS include(i) model...

  19. Building a model based on scientific consensus for Life Cycle Impact Assessment of chemicals:

    DEFF Research Database (Denmark)

    Hauschild, Michael Zwicky; Huijbregts, Mark; Jolliet, Olivier

    2008-01-01

    Achieving consensus among scientists is often a challenge - particularly in model development. In this article we describe a recent scientific consensus-building process for Life Cycle Impact Assessment (LCIA) models applied to chemical emissions - including the strategy, execution, and results...

  20. Atmospheric radionuclide transport model with radon postprocessor and SBG module. Model description version 2.8.0; ARTM. Atmosphaerisches Radionuklid-Transport-Modell mit Radon Postprozessor und SBG-Modul. Modellbeschreibung zu Version 2.8.0

    Energy Technology Data Exchange (ETDEWEB)

    Richter, Cornelia; Sogalla, Martin; Thielen, Harald; Martens, Reinhard

    2015-04-20

    The study on the atmospheric radionuclide transport model with radon postprocessor and SBG module (model description version 2.8.0) covers the following issues: determination of emissions, radioactive decay, atmospheric dispersion calculation for radioactive gases, atmospheric dispersion calculation for radioactive dusts, determination of the gamma cloud radiation (gamma submersion), terrain roughness, effective source height, calculation area and model points, geographic reference systems and coordinate transformations, meteorological data, use of invalid meteorological data sets, consideration of statistical uncertainties, consideration of housings, consideration of bumpiness, consideration of terrain roughness, use of frequency distributions of the hourly dispersion situation, consideration of the vegetation period (summer), the radon post processor radon.exe, the SBG module, modeling of wind fields, shading settings.

  1. Phase Characterization of Cucumber Growth: A Chemical Gel Model

    Directory of Open Access Journals (Sweden)

    Bo Li

    2016-01-01

    Full Text Available Cucumber grows with complex phenomena by changing its volume and shape, which is not fully investigated and challenges agriculture and food safety industry. In order to understand the mechanism and to characterize the growth process, the cucumber is modeled as a hydrogel in swelling and its development is studied in both preharvest and postharvest stages. Based on thermodynamics, constitutive equations, incorporating biological quantities, are established. The growth behavior of cucumber follows the classic theory of continuous or discontinuous phase transition. The mechanism of bulged tail in cucumber is interpreted by phase coexistence and characterized by critical conditions. Conclusions are given for advances in food engineering and novel fabrication techniques in mechanical biology.

  2. Efficient Bayesian inference in stochastic chemical kinetic models using graphical processing units

    OpenAIRE

    Niemi, Jarad; Wheeler, Matthew

    2011-01-01

    A goal of systems biology is to understand the dynamics of intracellular systems. Stochastic chemical kinetic models are often utilized to accurately capture the stochastic nature of these systems due to low numbers of molecules. Collecting system data allows for estimation of stochastic chemical kinetic rate parameters. We describe a well-known, but typically impractical data augmentation Markov chain Monte Carlo algorithm for estimating these parameters. The impracticality is due to the use...

  3. Modeling of thermodynamic and chemical changes in low-temperature geothermal systems

    Energy Technology Data Exchange (ETDEWEB)

    Spencer, A.L.

    1986-12-01

    A method was developed to incorporate the transport of several chemical components into a model of the transport of fluid mass and heat within a geothermal system. It was demonstrated that the use of coupled hydrological, thermal and chemical data allows for the determination of field porosities, amounts and regions of cool recharge into the system as well as field permeabilities and the hot reservoir volume. With the additional information a reliable prediction of the long-term cooling rate can be made.

  4. Modelling Dietary Exposure to Chemical Components in Heat-Processed Meats

    DEFF Research Database (Denmark)

    Georgiadis, Stylianos; Jakobsen, Lea Sletting; Nielsen, Bo Friis

    Several chemical compounds that potentially increase the risk of developing cancer in humans are formed during heat processing of meat. Estimating the overall health impact of these compounds in the population requires accurate estimation of the exposure to the chemicals, as well as the probability.......g. the Poisson-Lognormal approach, are promising tools to address this obstacle. The exposure estimates can then be applied to dose-response models to quantify the cancer risk....

  5. APPLIED DIAGNOSTIC MODULE FOR DETERMINING COGNITIVE MODEL PARAMETERS OF SUBJECTS OF EDUCATION IN AN ADAPTIVE ENVIRONMENT

    Directory of Open Access Journals (Sweden)

    Anatoly N. Vetrov

    2017-01-01

    Full Text Available Abstract. Objectives To increase the functional efficiency of information and educational environments created by automated training systems by realising individually oriented formation of knowledge using adaptive generation of heterogeneous educational influences based on an innovative block of parametric cognitive models and a set of programs to support the automation of research tasks. Method System analysis and modeling of the information and educational environment. In the process of automating the diagnosis of the individual personality characteristics of the subject of education, each method of investigation determines the input: localisation of research method, name of block of questions (subtest, textual explanatory content, formulation of question and answer variants, nominal value of the time interval for displaying the formulation of the question, as well as the graphical accompaniment of a specific question and answers thereto. Results The applied diagnostic module acts as a component of the automated learning system with adaptation properties on the basis of the innovative block of parametric cognitive models. The training system implements the generation of an ordered sequence of informational and educational influences that reflect the content of the subject of a study. Conclusion The applied diagnostic module is designed to automate the study of physiological, psychological and linguistic parameters of the cognitive model of the subject of education to provide a systematic analysis of the information and educational environment and the realisation of adaptive generation of educational influences by using training automation approaches that allow the individual characteristics of trainees to be taken into account. 

  6. Modeling of mass transfer and chemical reactions in a bubble column reactor using a discrete bubble model

    NARCIS (Netherlands)

    Darmana, D.; Deen, N.G.; Kuipers, J.A.M.

    2004-01-01

    A 3D discrete bubble model is adopted to investigate complex behavior involving hydrodynamics, mass transfer and chemical reactions in a gas-liquid bubble column reactor. In this model a continuum description is adopted for the liquid phase and additionally each individual bubble is tracked in a

  7. Detailed modeling of hydrodynamics mass transfer and chemical reactions in a bubble column using a discrete bubble model

    NARCIS (Netherlands)

    Darmana, D.; Deen, N.G.; Kuipers, J.A.M.

    2005-01-01

    A 3D discrete bubble model is adopted to investigate complex behavior involving hydrodynamics, mass transfer and chemical reactions in a gas¿liquid bubble column reactor. In this model a continuum description is adopted for the liquid phase and additionally each individual bubble is tracked in a

  8. Modulation of chemical dermal absorption by 14 natural products: a quantitative structure permeation analysis of components often found in topical preparations.

    Science.gov (United States)

    Muhammad, Faqir; Jaberi-Douraki, Majid; de Sousa, Damião Pergentino; Riviere, Jim E

    2017-09-01

    A large number of cosmetics and topical pharmaceuticals contain compounds of natural origin. There is a rising concern if these compounds can interact with the activity of other topically applied components in these formulations. The current study demonstrates modulation of dermal absorption of model components often found in topical preparations (14C caffeine and 14C salicylic acid) by a set of 14 compounds of natural origin using a flow through in vitro porcine skin diffusion system. The parameters of flux and permeability were calculated and quantitative structure permeation relationship (QSPR) analysis conducted on different molecular descriptors of modulator compounds. Terpinyl acetate was the greatest permeability/flux enhancer for caffeine followed by s-perillyl acetate and limonene 1,2-epoxide. The permeability/flux of salicylic acid was highest with hydroxycitronellal followed by limonene 1,2-epoxide and s-perillyl acetate. The optimum descriptors using stepwise regression analysis for predicting additive modulation on penetrant permeability/flux were polar surface area, log P for caffeine and Henry's Law constant, number of freely rotatable bonds, and water solubility for salicylic acid. In parallel with the experimental techniques, a novel mathematical model was developed to estimate the permeability coefficients and improve the stepwise regression analysis for assessing modulator effects. The r2 values significantly increased for multicomponent QSPR models. Notably, limonene 1,2-epoxide and s-perillyl acetate were excellent enhancers for both caffeine and salicylic acid. These results confirm that some natural products incorporated into topical formulations will enhance absorption of other components which could affect their safety and efficacy profiles.

  9. High-throughput chemical screen identifies a novel potent modulator of cellular circadian rhythms and reveals CKIα as a clock regulatory kinase.

    Directory of Open Access Journals (Sweden)

    Tsuyoshi Hirota

    2010-12-01

    Full Text Available The circadian clock underlies daily rhythms of diverse physiological processes, and alterations in clock function have been linked to numerous pathologies. To apply chemical biology methods to modulate and dissect the clock mechanism with new chemical probes, we performed a circadian screen of ∼120,000 uncharacterized compounds on human cells containing a circadian reporter. The analysis identified a small molecule that potently lengthens the circadian period in a dose-dependent manner. Subsequent analysis showed that the compound also lengthened the period in a variety of cells from different tissues including the mouse suprachiasmatic nucleus, the central clock controlling behavioral rhythms. Based on the prominent period lengthening effect, we named the compound longdaysin. Longdaysin was amenable for chemical modification to perform affinity chromatography coupled with mass spectrometry analysis to identify target proteins. Combined with siRNA-mediated gene knockdown, we identified the protein kinases CKIδ, CKIα, and ERK2 as targets of longdaysin responsible for the observed effect on circadian period. Although individual knockdown of CKIδ, CKIα, and ERK2 had small period effects, their combinatorial knockdown dramatically lengthened the period similar to longdaysin treatment. We characterized the role of CKIα in the clock mechanism and found that CKIα-mediated phosphorylation stimulated degradation of a clock protein PER1, similar to the function of CKIδ. Longdaysin treatment inhibited PER1 degradation, providing insight into the mechanism of longdaysin-dependent period lengthening. Using larval zebrafish, we further demonstrated that longdaysin drastically lengthened circadian period in vivo. Taken together, the chemical biology approach not only revealed CKIα as a clock regulatory kinase but also identified a multiple kinase network conferring robustness to the clock. Longdaysin provides novel possibilities in manipulating clock

  10. Mechanisms and modulation of microvesicle uptake in a model of alveolar cell communication.

    Science.gov (United States)

    Schneider, Daniel J; Speth, Jennifer M; Penke, Loka R; Wettlaufer, Scott H; Swanson, Joel A; Peters-Golden, Marc

    2017-11-03

    Extracellular vesicles (EVs), including exosomes and shed microvesicles (MVs), can be internalized by recipient cells to modulate function. Although the mechanism by which EVs are internalized is incompletely characterized, it is generally regarded to involve endocytosis and an initial surface binding event. Furthermore, modulation of uptake by microenvironmental factors is largely unstudied. Here we used flow cytometry, confocal microscopy, and pharmacologic and molecular targeting to address these gaps in knowledge in a model of pulmonary alveolar cell-cell communication. Alveolar macrophage-derived MVs were fully internalized by alveolar epithelial cells in a time-, dose-, and temperature-dependent manner. Uptake was dependent on dynamin and actin polymerization. However, it was neither saturable nor dependent on clathrin or receptor binding. Internalization was enhanced by extracellular proteins, but was inhibited by cigarette smoke extract via oxidative disruption of actin polymerization. We conclude that MV internalization occurs via a pathway more consistent with fluid-phase than receptordependent endocytosis, and is subject to bidirectional modulation by relevant pathologic perturbations. Copyright © 2017, The American Society for Biochemistry and Molecular Biology.

  11. Towards an Integrated Model of Earth's Thermo-Chemical Evolution and Plate Tectonics

    Science.gov (United States)

    Tackley, P. J.; Xie, S.

    2001-05-01

    It has long been a challenge for geodynamicists, who have typically modeled homogeneous mantles, to explain the geochemical evidence for the existence of several distinct chemical reservoirs, in terms of a dynamically and chemically self-consistent model. While the mixing behavior of generalized tracers has received much attention in the modeling community, a recent trend has been towards mantle convection models that track the evolution of specific chemical species, both major and minor, and can thus be related to geochemical observations. However, obtaining realistic chemical evolution in such models is dependent on their having a reasonable representation of plate tectonic behavior since the recycling of oceanic crust and complementary depleted residuum is a key process in Earth that other terrestrial planets may lack. In general, this has required inserting plate motions by hand in models. In recent years, however, we have learned how to perform numerical simulations of mantle convection in which plate tectonic behavior is introduced self-consistently through plastic yielding of the lithosphere. In this presentation, models of mantle convection that combine a treatment of geochemical evolution with self-consistently generated plate tectonics, will be presented. Preliminary results indicate that the system can self-consistently evolve regions which have a HIMU-like signature as well as regions with a high He3/He4 ratio.

  12. Estimating the Potential Toxicity of Chemicals Associated with Hydraulic Fracturing Operations Using Quantitative Structure-Activity Relationship Modeling

    Science.gov (United States)

    Researchers facilitated evaluation of chemicals that lack chronic oral toxicity values using a QSAR model to develop estimates of potential toxicity for chemicals used in HF fluids or found in flowback or produced water

  13. Improvement of the SPHY Model Glacier Module and its Application in the Tamakoshi River Basin, Nepal

    Science.gov (United States)

    Terink, W.; Lutz, A. F.; Immerzeel, W.; Nepal, S.; Khanal, S.; Shrestha, A. B.

    2016-12-01

    Snow and ice reserves are an important source of water for several regions around the globe, especially for the people living in the river basins in the Himalayan region. More than 1 billion people depend on the water resources from the Indus, Ganges, Brahmaputra, Yangtze, and Yellow Rivers. The upstream snow and ice reserves are exposed to the effects of climate change, making long-term water availability in this region more challenging. Increased temperatures result in reduced glacier and snow covered areas due to the increased melting of snow and ice as well as reduced accumulation of snow. To study these snow and glacier melting and accumulation processes, it is crucial to have model concepts available that describe these processes accurately without the need of data demanding energy-balance approaches. For this reason we have improved and validated the glacier module in the Spatial Processes in HYdrology (SPHY) v2.0 model. Within the current version of the SPHY model (v2.0), glaciers are not mass-conserving; i.e. precipitation falling onto the glacier surface as either rain or snow is not accounted for. The current version of SPHY schematizes glaciers as fixed entities melting with a rate depending on temperature and a degree-day-factor. A coarser model grid resolution is often required to be computation efficient in case of larger modeling areas. In this case substantial errors in the estimation of melt from snow and glaciers can be made because of the assumption of the same air temperature for the entire grid cell, which in reality differs for the various glaciers located at different altitudes within the grid cell. Within the improved glacier module for SPHY each model grid cell can contain one or more unique glaciers, being either debris covered or debris free. Each unique combination of model grid cell ID and glacier ID leads to an elevation difference, enabling accurate temperature estimates per glacier in each model grid cell. This makes it possible to

  14. Effects of counter-rotating couplings of the Rabi model with frequency modulation

    Science.gov (United States)

    Yan, Yiying; Lü, Zhiguo; Luo, JunYan; Zheng, Hang

    2017-09-01

    We theoretically study the dynamics and resonance shift of the Rabi model with frequency modulation, i.e., the Rabi model driven additionally by a slow longitudinal field, by using the counterrotating-hybridized rotating-wave (CHRW) method, aiming to illustrate the effects of the counterrotating (CR) terms of the transverse field. The CHRW method is based on a unitary transformation and reduces the aperiodic Hamiltonian to an effective periodic Hamiltonian that can be efficiently treated by Floquet theory. The validity of the effective Hamiltonian and widely used rotating-wave approximation (RWA) Hamiltonian is carefully examined compared to the numerically exact results over a wide parameter range. It is found that the effective Hamiltonian gives a correct description, while the RWA breaks down in the strong driving regime. Interestingly, we show that under certain conditions the longitudinal field can be used to modify resonance widths such that resonance widths can be comparable to the magnitude of the Bloch-Siegert (BS) shift, which in turn makes the CR-induced BS shift significant and leads to the complete breakdown of the RWA even in a moderately strong driving regime (in which the RWA holds for the Rabi model without frequency modulation). In addition, by using the effective Hamiltonian, we can efficiently access resonance positions for the bichromatically driven qubit and study how the resonance shifts due to the combined effects of the CR terms and frequency modulation. For a weak longitudinal field, we show that resonance positions can be analytically calculated from the effective Rabi frequency for the effective Hamiltonian, which are in excellent agreement with the numerically exact results.

  15. Scale-Up Design Analysis and Modelling of Cobalt Oxide Silica Membrane Module for Hydrogen Processing

    Directory of Open Access Journals (Sweden)

    Guozhao Ji

    2013-08-01

    Full Text Available This work shows the application of a validated mathematical model for gas permeation at high temperatures focusing on demonstrated scale-up design for H2 processing. The model considered the driving force variation with spatial coordinates and the mass transfer across the molecular sieve cobalt oxide silica membrane to predict the separation performance. The model was used to study the process of H2 separation at 500 °C in single and multi-tube membrane modules. Parameters of interest included the H2 purity in the permeate stream, H2 recovery and H2 yield as a function of the membrane length, number of tubes in a membrane module, space velocity and H2 feed molar fraction. For a single tubular membrane, increasing the length of a membrane tube led to higher H2 yield and H2 recovery, owing to the increase of the membrane area. However, the H2 purity decreased as H2 fraction was depleted, thus reducing the driving force for H2 permeation. By keeping the membrane length constant in a multi-tube arrangement, the H2 yield and H2 recovery increase was attributed to the higher membrane area, but the H2 purity was again compromised. Increasing the space velocity avoided the reduction of H2 purity and still delivered higher H2 yield and H2 recovery than in a single membrane arrangement. Essentially, if the membrane surface is too large, the driving force becomes lower at the expense of H2 purity. In this case, the membrane module is over designed. Hence, maintaining a driving force is of utmost importance to deliver the functionality of process separation.

  16. Multi-pathway exposure modeling of chemicals in cosmetics with application to shampoo.

    Science.gov (United States)

    Ernstoff, Alexi S; Fantke, Peter; Csiszar, Susan A; Henderson, Andrew D; Chung, Susie; Jolliet, Olivier

    2016-01-01

    We present a novel multi-pathway, mass balance based, fate and exposure model compatible with life cycle and high-throughput screening assessments of chemicals in cosmetic products. The exposures through product use as well as post-use emissions and environmental media were quantified based on the chemical mass originally applied via a product, multiplied by the product intake fractions (PiF, the fraction of a chemical in a product that is taken in by exposed persons) to yield intake rates. The average PiFs for the evaluated chemicals in shampoo ranged from 3×10(-4) up to 0.3 for rapidly absorbed ingredients. Average intake rates ranged between nano- and micrograms per kilogram bodyweight per day; the order of chemical prioritization was strongly affected by the ingredient concentration in shampoo. Dermal intake and inhalation (for 20% of the evaluated chemicals) during use dominated exposure, while the skin permeation coefficient dominated the estimated uncertainties. The fraction of chemical taken in by a shampoo user often exceeded, by orders of magnitude, the aggregated fraction taken in by the population through post-use environmental emissions. Chemicals with relatively high octanol-water partitioning and/or volatility, and low molecular weight tended to have higher use stage exposure. Chemicals with low intakes during use (<1%) and subsequent high post-use emissions, however, may yield comparable intake for a member of the general population. The presented PiF based framework offers a novel and critical advancement for life cycle assessments and high-throughput exposure screening of chemicals in cosmetic products demonstrating the importance of consistent consideration of near- and far-field multi-pathway exposures. Copyright © 2016 Elsevier Ltd. All rights reserved.

  17. Description and evaluation of the Model for Ozone and Related chemical Tracers, version 4 (MOZART-4

    Directory of Open Access Journals (Sweden)

    L. K. Emmons

    2010-01-01

    Full Text Available The Model for Ozone and Related chemical Tracers, version 4 (MOZART-4 is an offline global chemical transport model particularly suited for studies of the troposphere. The updates of the model from its previous version MOZART-2 are described, including an expansion of the chemical mechanism to include more detailed hydrocarbon chemistry and bulk aerosols. Online calculations of a number of processes, such as dry deposition, emissions of isoprene and monoterpenes and photolysis frequencies, are now included. Results from an eight-year simulation (2000–2007 are presented and evaluated. The MOZART-4 source code and standard input files are available for download from the NCAR Community Data Portal (http://cdp.ucar.edu.

  18. QSAR Models for Thyroperoxidase Inhibition and Screening of U.S. and EU Chemical Inventories

    DEFF Research Database (Denmark)

    Abildgaard Rosenberg, Sine; D. Watt, Eric; Judson, Richard S.

    2017-01-01

    Thyroperoxidase (TPO) is the enzyme that synthesizes thyroid hormones (THs). TPO inhibition by chemicals can result in decreased TH levels and developmental neurotoxicity, and therefore identification of TPO inhibition is of high relevance in safety evaluation of chemicals. In the present study, we...... developed two global quantitative structure-activity relationship (QSAR) models for TPO inhibition in vitro. Rigorous cross- and blinded external validations demonstrated that the first model, QSAR1, built from a training set of 877 chemicals, was robust and highly predictive with balanced accuracies of 80...... of QSAR2 identified the ten most discriminating structural features for TPO inhibition and non-inhibition, respectively. Both models were used to screen 72,524 REACH substances and 32,197 U.S. EPA substances, and QSAR2 with the expanded training set had an approximately 10% larger coverages compared...

  19. Cell-Based High-Throughput Luciferase Reporter Gene Assays for Identifying and Profiling Chemical Modulators of Endoplasmic Reticulum Signaling Protein, IRE1.

    Science.gov (United States)

    Rong, Juan; Pass, Ian; Diaz, Paul W; Ngo, Tram A; Sauer, Michelle; Magnuson, Gavin; Zeng, Fu-Yue; Hassig, Christian A; Jackson, Michael R; Cosford, Nicholas D P; Matsuzawa, Shu-Ichi; Reed, John C

    2015-12-01

    Endoplasmic reticulum (ER) stress activates three distinct signal transducers on the ER membrane. Inositol-requiring protein 1 (IRE1), the most conserved signal transducer, plays a key role in ER stress-mediated signaling. During ER stress, IRE1 initiates two discrete signaling cascades: the "adaptive" signaling cascade mediated by the XBP1 pathway and the "alarm" signaling cascade mediated by stress-activated protein kinase pathways. Fine-tuning of the balance between the adaptive and alarm signals contributes significantly to cellular fate under ER stress. Thus, we propose that the design of high-throughput screening (HTS) assays to selectively monitor IRE1 mediated-signaling would be desirable for drug discovery. To this end, we report the generation of stable human neural cell lines and development of cell-based HTS luciferase (Luc) reporter gene assays for the identification of pathway-specific chemical modulators of IRE1. We implemented a cell-based Luc assay using a chimeric CHOP-Gal4 transcription factor in 384-well format for monitoring IRE1 kinase-mediated p38MAPK activation and an unfolded response pathway element (URPE)-Luc cell-based assay in 1536-well format for monitoring IRE1's RNase-mediated activation of XBP1. Chemical library screening was successfully conducted with both the CHOP/Gal4-Luc cells and UPRE-Luc engineered cells. The studies demonstrate the feasibility of using these HTS assays for discovery of pathway-selective modulators of IRE1. © 2015 Society for Laboratory Automation and Screening.

  20. Modeling of Short-Circuit-Related Thermal Stress in Aged IGBT Modules

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad; Iannuzzo, Francesco; Uhrenfeldt, Christian

    2017-01-01

    In this paper, the thermal stress on bond wires of aged IGBT modules under short-circuit conditions has been studied with respect to different solder delamination levels. To ensure repeatable test conditions, ad-hoc DBC (direct bond copper) samples with delaminated solder layers have been purposely...... fabricated. The temperature distribution produced by such abnormal conditions has been modelled first by means of FEM simulations and then experimentally validated by means of a non-destructive testing technique including an ultra-fast infrared camera. Results demonstrate a significant imbalance...