WorldWideScience

Sample records for chemical characterization modeling

  1. 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...... 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...... exposure, human toxicity and ecotoxicity. The invitation was accepted by the developers of CalTOX, IMPACT 2002, USES-LCA, EDIP, WATSON, and EcoSense. A consistent chemical test set comprising 66 organic (generic, amphiphilic and dissociating) and inorganic (metals, salts) compounds was selected...

  2. 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.

  3. Characterization of Caenorhabditis elegans behavior in response to chemical stress by using hidden Markov model

    Science.gov (United States)

    Choi, Yeontaek; Sim, Seungwoo; Lee, Sang-Hee

    2014-06-01

    The locomotion behavior of Caenorhabditis elegans has been extensively studied to understand the relationship between the changes in the organism's neural activity and the biomechanics. However, so far, we have not yet achieved the understanding. This is because the worm complicatedly responds to the environmental factors, especially chemical stress. Constructing a mathematical model is helpful for the understanding the locomotion behavior in various surrounding conditions. In the present study, we built three hidden Markov models for the crawling behavior of C. elegans in a controlled environment with no chemical treatment and in a polluted environment by formaldehyde, toluene, and benzene (0.1 ppm and 0.5 ppm for each case). The organism's crawling activity was recorded using a digital camcorder for 20 min at a rate of 24 frames per second. All shape patterns were quantified by branch length similarity entropy and classified into five groups by using the self-organizing map. To evaluate and establish the hidden Markov models, we compared correlation coefficients between the simulated behavior (i.e. temporal pattern sequence) generated by the models and the actual crawling behavior. The comparison showed that the hidden Markov models are successful to characterize the crawling behavior. In addition, we briefly discussed the possibility of using the models together with the entropy to develop bio-monitoring systems for determining water quality.

  4. Incorporating Detailed Chemical Characterization of Biomass Burning Emissions into Air Quality Models

    Science.gov (United States)

    Barsanti, K.; Hatch, L. E.; Yokelson, R. J.; Stockwell, C.; Orlando, J. J.; Emmons, L. K.; Knote, C. J.; Wiedinmyer, C.

    2015-12-01

    Approximately 500 Tg/yr of non-methane organic compounds (NMOCs) are emitted by biomass burning (BB) to the global atmosphere, leading to the photochemical production of ozone (O3) and secondary particulate matter (PM). Until recently, in studies of BB emissions, a significant mass fraction of NMOCs (up to 80%) remained uncharacterized or unidentified. Models used to simulate the air quality impacts of BB thus have relied on very limited chemical characterization of the emitted compounds. During the Fourth Fire Lab at Missoula Experiment (FLAME-IV), an unprecedented fraction of emitted NMOCs were identified and quantified through the application of advanced analytical techniques. Here we use FLAME-IV data to improve BB emissions speciation profiles for individual fuel types. From box model simulations we evaluate the sensitivity of predicted precursor and pollutant concentrations (e.g., formaldehyde, acetaldehyde, and terpene oxidation products) to differences in the emission speciation profiles, for a range of ambient conditions (e.g., high vs. low NOx). Appropriate representation of emitted NMOCs in models is critical for the accurate prediction of downwind air quality. Explicit simulation of hundreds of NMOCs is not feasible; therefore we also investigate the consequences of using existing assumptions and lumping schemes to map individual NMOCs to model surrogates and we consider alternative strategies. The updated BB emissions speciation profiles lead to markedly different surrogate compound distributions than the default speciation profiles, and box model results suggest that these differences are likely to affect predictions of PM and important gas-phase species in chemical transport models. This study highlights the potential for further BB emissions characterization studies, with concerted model development efforts, to improve the accuracy of BB predictions using necessarily simplified mechanisms.

  5. Advances in Chemical and Structural Characterization of Concretion with Implications for Modeling Marine Corrosion

    Science.gov (United States)

    Johnson, Donald L.; DeAngelis, Robert J.; Medlin, Dana J.; Carr, James D.; Conlin, David L.

    2014-05-01

    The Weins number model and concretion equivalent corrosion rate methodology were developed as potential minimum-impact, cost-effective techniques to determine corrosion damage on submerged steel structures. To apply the full potential of these technologies, a detailed chemical and structural characterization of the concretion (hard biofouling) that transforms into iron bearing minerals is required. The fractions of existing compounds and the quantitative chemistries are difficult to determine from x-ray diffraction. Environmental scanning electron microscopy was used to present chemical compositions by means of energy-dispersive spectroscopy (EDS). EDS demonstrates the chemical data in mapping format or in point or selected area chemistries. Selected-area EDS data collection at precise locations is presented in terms of atomic percent. The mechanism of formation and distribution of the iron-bearing mineral species at specific locations will be presented. Based on water retention measurements, porosity in terms of void volume varies from 15 v/o to 30 v/o (vol.%). The void path displayed by scanning electron microscopy imaging illustrates the tortuous path by which oxygen migrates in the water phase within the concretion from seaside to metalside.

  6. Characterization and Modeling of a Coupled Thermal-Hydrological-Mechanical-Chemical-Biological Experimental Facility at DUSEL

    Science.gov (United States)

    Sonnenthal, E. L.; Elsworth, D.; Lowell, R. P.; Maher, K.; Mailloux, B. J.; Uzunlar, N.; Conrad, M. E.; Jones, T. L.; Olsen, N. J.

    2010-12-01

    A design is being formulated for a large-scale subsurface experimental facility at the 4850 foot level of the Homestake Mine in South Dakota. The purpose of the experiment is to investigate coupled Thermal-Hydrological-Mechanical-Chemical-Biological (THMCB) processes in fractured rock under stress and would be part of the proposed Deep Underground Science and Engineering Laboratory (DUSEL). Key questions we propose to answer are: 1) What are the effective reaction rates for mineral-fluid interaction in fractured rock under stress?; 2) How does mineral and fluid chemistry affect fracture mechanical behavior and permeability changes under stress at elevated temperatures?; and 3) How do microbial communities evolve in fractured rock under a thermal gradient and under changing stress conditions? In addition to the experiment as an in-situ laboratory for studying crustal processes, it has significant benefits for evaluating stimulation and production in Enhanced Geothermal Systems. Design and planning of the experiment included characterization of the geological, chemical, and isotopic characteristics of the rock and seeping fluids, thermal-hydrological and reactive transport modeling. During a reconnaissance study, strong heterogeneity in fracture fluxes and permeability were observed at the block site with some open boreholes continuously flowing at up to 1 liter/minute, and locally elevated fluid temperatures. A two-dimensional thermal-hydrological model was developed to evaluate fluid fluxes and temperatures as a function of heat input and borehole heater configuration. The dual permeability model considers fluid flow and heat transfer between an array of fractures and rock matrix, both having permeability anisotropy. A horizontal rock matrix permeability of 10-18 m2 was based on recent lab measurements, with a vertical matrix permeability estimated to be one order-of-magnitude higher to account for the strong nearly vertical foliation in the Homestake and Poorman

  7. Characterization of rocket propellant combustion products. Chemical characterization and computer modeling of the exhaust products from four propellant formulations: Final report, September 23, 1987--April 1, 1990

    Energy Technology Data Exchange (ETDEWEB)

    Jenkins, R.A.; Nestor, C.W.; Thompson, C.V.; Gayle, T.M.; Ma, C.Y.; Tomkins, B.A.; Moody, R.L.

    1991-12-09

    The overall objective of the work described in this report is four-fold: to (a) develop a standardized and experimentally validated approach to the sampling and chemical and physical characterization of the exhaust products of scaled-down rocket launch motors fired under experimentally controlled conditions at the Army`s Signature Characterization Facility (ASCF) at Redstone Arsenal in Huntsville, Alabama; (b) determine the composition of the exhaust produces; (c) assess the accuracy of a selected existing computer model for predicting the composition of major and minor chemical species; (d) recommended alternations to both the sampling and analysis strategy and the computer model in order to achieve greater congruence between chemical measurements and computer prediction. 34 refs., 2 figs., 35 tabs.

  8. Modelling the Tox21 10 K chemical profiles for in vivo toxicity prediction and mechanism characterization.

    Science.gov (United States)

    Huang, Ruili; Xia, Menghang; Sakamuru, Srilatha; Zhao, Jinghua; Shahane, Sampada A; Attene-Ramos, Matias; Zhao, Tongan; Austin, Christopher P; Simeonov, Anton

    2016-01-26

    Target-specific, mechanism-oriented in vitro assays post a promising alternative to traditional animal toxicology studies. Here we report the first comprehensive analysis of the Tox21 effort, a large-scale in vitro toxicity screening of chemicals. We test ∼ 10,000 chemicals in triplicates at 15 concentrations against a panel of nuclear receptor and stress response pathway assays, producing more than 50 million data points. Compound clustering by structure similarity and activity profile similarity across the assays reveals structure-activity relationships that are useful for the generation of mechanistic hypotheses. We apply structural information and activity data to build predictive models for 72 in vivo toxicity end points using a cluster-based approach. Models based on in vitro assay data perform better in predicting human toxicity end points than animal toxicity, while a combination of structural and activity data results in better models than using structure or activity data alone. Our results suggest that in vitro activity profiles can be applied as signatures of compound mechanism of toxicity and used in prioritization for more in-depth toxicological testing.

  9. Characterization Of Chemically Induced Ovarian Carcinomas In An Ethanol-preferring Rat Model: Influence Of Long-term Melatonin Treatment

    OpenAIRE

    Luiz Gustavo A Chuffa; Fioruci-Fontanelli, Beatriz A; Mendes, Leonardo O; Fávaro, Wagner J; Pinheiro, Patricia Fernanda F.; Marcelo Martinez; Francisco Eduardo Martinez

    2013-01-01

    Ovarian cancer is the fourth most common cause of cancer deaths among women, and chronic alcoholism may exert cocarcinogenic effects. Because melatonin (mel) has oncostatic properties, we aimed to investigate and characterize the chemical induction of ovarian tumors in a model of ethanol-preferring rats and to verify the influence of mel treatment on the overall features of these tumors. After rats were selected to receive ethanol (EtOH), they were surgically injected with 100 μg of 7,12-dime...

  10. Characterizing exposure to chemicals from soil vapor intrusion using a two-compartment model

    Science.gov (United States)

    Olson, David A.; Corsi, Richard L.

    Though several different models have been developed for sub-surface migration, little attention has been given to the effect of subsurface transport on the indoor environment. Existing methods generally assume that a house is one well-mixed compartment. A two-compartment model was developed to better characterize this exposure pathway; the model treats the house as two well-mixed compartments, one for the basement and one for the remainder of the house. A field study was completed to quantify parameters associated with the two-compartment model, such as soil gas intrusion rates and basement to ground floor air exchange rates. Two residential test houses in Paulsboro, New Jersey were selected for this study. All experiments were completed using sulfur hexafluoride (SF 6) as a tracer gas. Soil gas intrusion rates were found to be highly dependent on the soil gas to basement pressure difference, varying from 0.001 m 3 m -2 h -1 for a pressure drop of -0.2 Pa to 0.011 m 3 m -2 h -1 for a pressure drop of -6.0 Pa. Basement ventilation rates ranged from 0.17 to 0.75 air changes per hour (ACH) for basement to ambient pressure differences ranging from -1.1 to -7.6 Pa (relative to ambient). Application of experimental results in conjunction with the two-compartment model indicate that exposures are highly dependent on gas intrusion rates, basement ventilation rate, and fraction of time spent in the basement. These results can also be significantly different when compared with the simple well-mixed house assumption.

  11. Chemical and biomechanical characterization of hyperhomocysteinemic bone disease in an animal model

    Directory of Open Access Journals (Sweden)

    Howell David S

    2003-02-01

    Full Text Available Abstract Background Classical homocystinuria is an autosomal recessive disorder caused by cystathionine β-synthase (CBS deficiency and characterized by distinctive alterations of bone growth and skeletal development. Skeletal changes include a reduction in bone density, making it a potentially attractive model for the study of idiopathic osteoporosis. Methods To investigate this aspect of hyperhomocysteinemia, we supplemented developing chicks (n = 8 with 0.6% dl-homocysteine (hCySH for the first 8 weeks of life in comparison to controls (n = 10, and studied biochemical, biomechanical and morphologic effects of this nutritional intervention. Results hCySH-fed animals grew faster and had longer tibiae at the end of the study. Plasma levels of hCySH, methionine, cystathionine, and inorganic sulfate were higher, but calcium, phosphate, and other indices of osteoblast metabolism were not different. Radiographs of the lower limbs showed generalized osteopenia and accelerated epiphyseal ossification with distinct metaphyseal and suprametaphyseal lucencies similar to those found in human homocystinurics. Although biomechanical testing of the tibiae, including maximal load to failure and bone stiffness, indicated stronger bone, strength was proportional to the increased length and cortical thickness in the hCySH-supplemented group. Bone ash weights and IR-spectroscopy of cortical bone showed no difference in mineral content, but there were higher Ca2+/PO43- and lower Ca2+/CO32- molar ratios than in controls. Mineral crystallization was unchanged. Conclusion In this chick model, hyperhomocysteinemia causes greater radial and longitudinal bone growth, despite normal indices of bone formation. Although there is also evidence for an abnormal matrix and altered bone composition, our finding of normal biomechanical bone strength, once corrected for altered morphometry, suggests that any increase in the risk of long bone fracture in human hyperhomocysteinemic

  12. Model Analytical Development for Physical, Chemical, and Biological Characterization of Momordica charantia Vegetable Drug

    Directory of Open Access Journals (Sweden)

    Deysiane Oliveira Brandão

    2016-01-01

    Full Text Available Momordica charantia is a species cultivated throughout the world and widely used in folk medicine, and its medicinal benefits are well documented, especially its pharmacological properties, including antimicrobial activities. Analytical methods have been used to aid in the characterization of compounds derived from plant drug extracts and their products. This paper developed a methodological model to evaluate the integrity of the vegetable drug M. charantia in different particle sizes, using different analytical methods. M. charantia was collected in the semiarid region of Paraíba, Brazil. The herbal medicine raw material derived from the leaves and fruits in different particle sizes was analyzed using thermoanalytical techniques as thermogravimetry (TG and differential thermal analysis (DTA, pyrolysis coupled to gas chromatography/mass spectrometry (PYR-GC/MS, and nuclear magnetic resonance (1H NMR, in addition to the determination of antimicrobial activity. The different particle surface area among the samples was differentiated by the techniques. DTA and TG were used for assessing thermal and kinetic parameters and PYR-GC/MS was used for degradation products chromatographic identification through the pyrograms. The infusions obtained from the fruit and leaves of Momordica charantia presented antimicrobial activity.

  13. Model Analytical Development for Physical, Chemical, and Biological Characterization of Momordica charantia Vegetable Drug

    Science.gov (United States)

    Guimarães, Geovani Pereira; Santos, Ravely Lucena; Júnior, Fernando José de Lima Ramos; da Silva, Karla Monik Alves; de Souza, Fabio Santos

    2016-01-01

    Momordica charantia is a species cultivated throughout the world and widely used in folk medicine, and its medicinal benefits are well documented, especially its pharmacological properties, including antimicrobial activities. Analytical methods have been used to aid in the characterization of compounds derived from plant drug extracts and their products. This paper developed a methodological model to evaluate the integrity of the vegetable drug M. charantia in different particle sizes, using different analytical methods. M. charantia was collected in the semiarid region of Paraíba, Brazil. The herbal medicine raw material derived from the leaves and fruits in different particle sizes was analyzed using thermoanalytical techniques as thermogravimetry (TG) and differential thermal analysis (DTA), pyrolysis coupled to gas chromatography/mass spectrometry (PYR-GC/MS), and nuclear magnetic resonance (1H NMR), in addition to the determination of antimicrobial activity. The different particle surface area among the samples was differentiated by the techniques. DTA and TG were used for assessing thermal and kinetic parameters and PYR-GC/MS was used for degradation products chromatographic identification through the pyrograms. The infusions obtained from the fruit and leaves of Momordica charantia presented antimicrobial activity. PMID:27579215

  14. New analytical solutions for chemical evolution models: characterizing the population of star-forming and passive galaxies

    Science.gov (United States)

    Spitoni, E.; Vincenzo, F.; Matteucci, F.

    2017-02-01

    Context. Analytical models of chemical evolution, including inflow and outflow of gas, are important tools for studying how the metal content in galaxies evolves as a function of time. Aims: We present new analytical solutions for the evolution of the gas mass, total mass, and metallicity of a galactic system when a decaying exponential infall rate of gas and galactic winds are assumed. We apply our model to characterize a sample of local star-forming and passive galaxies from the Sloan Digital Sky Survey data, with the aim of reproducing their observed mass-metallicity relation. Methods: We derived how the two populations of star-forming and passive galaxies differ in their particular distribution of ages, formation timescales, infall masses, and mass loading factors. Results: We find that the local passive galaxies are, on average, older and assembled on shorter typical timescales than the local star-forming galaxies; on the other hand, the star-forming galaxies with higher masses generally show older ages and longer typical formation timescales compared than star-forming galaxies with lower masses. The local star-forming galaxies experience stronger galactic winds than the passive galaxy population. Exploring the effect of assuming different initial mass functions in our model, we show that to reproduce the observed mass-metallicity relation, stronger winds are requested if the initial mass function is top-heavy. Finally, our analytical models predict the assumed sample of local galaxies to lie on a tight surface in the 3D space defined by stellar metallicity, star formation rate, and stellar mass, in agreement with the well-known fundamental relation from adopting gas-phase metallicity. Conclusions: By using a new analytical model of chemical evolution, we characterize an ensemble of SDSS galaxies in terms of their infall timescales, infall masses, and mass loading factors. Local passive galaxies are, on average, older and assembled on shorter typical

  15. A Bmp Reporter Transgene Mouse Embryonic Stem Cell Model as a Tool to Identify and Characterize Chemical Teratogens.

    Science.gov (United States)

    Kugler, Josephine; Tharmann, Julian; Chuva de Sousa Lopes, Susana M; Kemler, Rolf; Luch, Andreas; Oelgeschläger, Michael

    2015-08-01

    Embryonic stem cells (ESCs) were first isolated from mouse embryos more than 30 years ago. They have proven invaluable not only in generating genetically modified mice that allow for analysis of gene function in tissue development and homeostasis but also as models for genetic disease. In addition, ESCs in vitro are finding inroads in pharmaceutical and toxicological testing, including the identification of teratogenic compounds. Here, we describe the use of a bone morphogenetic protein (Bmp)-reporter ESC line, isolated from a well-characterized transgenic mouse line, as a new tool for the identification of chemical teratogens. The Bmp-mediated expression of the green fluorescent protein enabled the quantification of dose- and time-dependent effects of valproic acid as well as retinoic acid. Significant effects were detectable at concentrations that were comparable to the ones observed in the classical embryonic stem cell test, despite the fact that the reporter gene is expressed in distinct cell types, including endothelial and endodermal cells. Thus these cells provide a valuable new tool for the identification and characterization of relevant mechanisms of embryonic toxicity.

  16. Characterizing the local population of star-forming and passive galaxies with analytical models of chemical evolution

    CERN Document Server

    Spitoni, E; Matteucci, F

    2016-01-01

    Analytical models of chemical evolution, including inflow and outflow of gas, are important tools to study how the metal content in galaxies evolves as a function of time. In this work, we present new analytical solutions for the evolution of the gas mass, total mass and metallicity of a galactic system, when a decaying exponential infall rate of gas and galactic winds are assumed. We apply our model to characterize a sample of local star-forming and passive galaxies from the Sloan Digital Sky Survey data, with the aim of reproducing their observed mass-metallicity relation; in this way, we can derive how the two populations of star-forming and passive galaxies differ in their particular distribution of ages, formation time scales, infall masses and mass loading factors. We find that the local passive galaxies are on average older and assembled on shorter typical time-scales than the local star-forming ones; on the other hand, the larger mass star-forming galaxies show generally older ages and longer typical ...

  17. Characterization of chemically induced ovarian carcinomas in an ethanol-preferring rat model: influence of long-term melatonin treatment.

    Directory of Open Access Journals (Sweden)

    Luiz Gustavo A Chuffa

    Full Text Available Ovarian cancer is the fourth most common cause of cancer deaths among women, and chronic alcoholism may exert co-carcinogenic effects. Because melatonin (mel has oncostatic properties, we aimed to investigate and characterize the chemical induction of ovarian tumors in a model of ethanol-preferring rats and to verify the influence of mel treatment on the overall features of these tumors. After rats were selected to receive ethanol (EtOH, they were surgically injected with 100 µg of 7,12-dimethyl-benz[a]anthracene (DMBA plus sesame oil directly under the left ovarian bursa. At 260 days old, half of the animals received i.p. injections of 200 µg mel/100 g b.w. for 60 days. Four experimental groups were established: Group C, rats bearing ovarian carcinomas (OC; Group C+EtOH, rats voluntarily consuming 10% (v/v EtOH and bearing OC; Group C+M, rats bearing OC and receiving mel; and Group C+EtOH+M, rats with OC consuming EtOH and receiving mel. Estrous cycle and nutritional parameters were evaluated, and anatomopathological analyses of the ovarian tumors were conducted. The incidence of ovarian tumors was higher in EtOH drinking animals 120 days post-DMBA administration, and mel efficiently reduced the prevalence of some aggressive tumors. Although mel promoted high EtOH consumption, it was effective in synchronizing the estrous cycle and reducing ovarian tumor mass by 20%. While rats in the C group displayed cysts containing serous fluid, C+EtOH rats showed solid tumor masses. After mel treatment, the ovaries of these rats presented as soft and mobile tissues. EtOH consumption increased the incidence of serous papillary carcinomas and sarcomas but not clear cell carcinomas. In contrast, mel reduced the incidence of sarcomas, endometrioid carcinomas and cystic teratomas. Combination of DMBA with EtOH intake potentiated the incidence of OC with malignant histologic subtypes. We concluded that mel reduces ovarian masses and the incidence of

  18. Characterization of Chemically Induced Ovarian Carcinomas in an Ethanol-Preferring Rat Model: Influence of Long-Term Melatonin Treatment

    Science.gov (United States)

    Chuffa, Luiz Gustavo A.; Fioruci-Fontanelli, Beatriz A.; Mendes, Leonardo O.; Fávaro, Wagner J.; Pinheiro, Patricia Fernanda F.; Martinez, Marcelo; Martinez, Francisco Eduardo

    2013-01-01

    Ovarian cancer is the fourth most common cause of cancer deaths among women, and chronic alcoholism may exert co-carcinogenic effects. Because melatonin (mel) has oncostatic properties, we aimed to investigate and characterize the chemical induction of ovarian tumors in a model of ethanol-preferring rats and to verify the influence of mel treatment on the overall features of these tumors. After rats were selected to receive ethanol (EtOH), they were surgically injected with 100 µg of 7,12-dimethyl-benz[a]anthracene (DMBA) plus sesame oil directly under the left ovarian bursa. At 260 days old, half of the animals received i.p. injections of 200 µg mel/100 g b.w. for 60 days. Four experimental groups were established: Group C, rats bearing ovarian carcinomas (OC); Group C+EtOH, rats voluntarily consuming 10% (v/v) EtOH and bearing OC; Group C+M, rats bearing OC and receiving mel; and Group C+EtOH+M, rats with OC consuming EtOH and receiving mel. Estrous cycle and nutritional parameters were evaluated, and anatomopathological analyses of the ovarian tumors were conducted. The incidence of ovarian tumors was higher in EtOH drinking animals 120 days post-DMBA administration, and mel efficiently reduced the prevalence of some aggressive tumors. Although mel promoted high EtOH consumption, it was effective in synchronizing the estrous cycle and reducing ovarian tumor mass by 20%. While rats in the C group displayed cysts containing serous fluid, C+EtOH rats showed solid tumor masses. After mel treatment, the ovaries of these rats presented as soft and mobile tissues. EtOH consumption increased the incidence of serous papillary carcinomas and sarcomas but not clear cell carcinomas. In contrast, mel reduced the incidence of sarcomas, endometrioid carcinomas and cystic teratomas. Combination of DMBA with EtOH intake potentiated the incidence of OC with malignant histologic subtypes. We concluded that mel reduces ovarian masses and the incidence of adenocarcinomas in

  19. Sisal fibers: surface chemical modification using reagent obtained from a renewable source; characterization of hemicellulose and lignin as model study.

    Science.gov (United States)

    Megiatto, Jackson D; Hoareau, William; Gardrat, Christian; Frollini, Elisabete; Castellan, Alain

    2007-10-17

    Sisal fibers have one of the greatest potentials among other lignocellulosic fibers to reinforce polymer matrices in composites. Sisal fibers have been modified to improve their compatibility with phenolic polymer matrices using furfuryl alcohol (FA) and polyfurfuryl alcohols (PFA) that can be obtained from renewable sources. The modification corresponded first to oxidation with ClO 2, which reacts mainly with guaiacyl and syringyl units of lignin, generating o- and p-quinones and muconic derivatives, followed by reaction with FA or PFA. The FA and PFA modified fibers presented a thin similar layer, indicating the polymer character of the coating. The untreated and treated sisal fibers were characterized by (13)C CP-MAS NMR spectrometry, thermal analysis, and scanning electron microscopy. Furthermore, for a better understanding of the reactions involved in the FA and PFA modifications, the sisal lignin previously extracted was also submitted to those reactions and characterized. The characterization of isolated lignin and hemicellulose provides some information on the chemical structure of the main constitutive macrocomponents of sisal fibers, such information being scarce in the literature.

  20. Ultrasonic microspectroscopy characterization of chemically tempered glass

    Science.gov (United States)

    Arakawa, Mototaka; Kushibiki, Jun-ichi; Ohashi, Yuji

    2017-01-01

    We evaluated the elastic properties of the compressive stress (CS) layer of chemically tempered glass by ultrasonic microspectroscopy (UMS) in a very high frequency (VHF) range. Two commercial aluminosilicate glass specimens were prepared, and one of them was chemically tempered. Changes in elastic properties in the CS layer with the residual stress introduced by the exchange of Na+ ions for larger K+ ions were estimated by precisely measuring the densities and longitudinal and shear velocities for both the tempered and nontempered specimens. Using a single-layer model for the surface layer, we observed drastic increases in bulk-wave velocities and significant decreases in attenuation coefficients. We determined that the average elastic properties, namely, the elastic constants c 11 and c 44, and the density of the surface layer, were 9.6 and 7.1, and 1.2% larger than those of the nontempered specimen, respectively. We also estimated the distributions of the elastic properties according to the complementary error function (CEF) for the distribution of K+ ion concentration. Furthermore, using a line-focus-beam (LFB) system, we measured the frequency characteristics of the velocity (V LSAW) of leaky surface acoustic waves (LSAWs) on a water-loaded surface of the tempered specimen and clarified that the distributions of the elastic properties did not follow the CEF. The LFB system can be used for analyzing/determining details of the surface properties and is a promising tool for evaluating and characterizing chemically tempered glass and tempering process conditions.

  1. 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.

  2. Reduction of chemical reaction models

    Science.gov (United States)

    Frenklach, Michael

    1991-01-01

    An attempt is made to reconcile the different terminologies pertaining to reduction of chemical reaction models. The approaches considered include global modeling, response modeling, detailed reduction, chemical lumping, and statistical lumping. The advantages and drawbacks of each of these methods are pointed out.

  3. Characterization of chemical-induced sterile inflammation in vitro: application of the model compound ketoconazole in a human hepatic co-culture system.

    Science.gov (United States)

    Wewering, Franziska; Jouy, Florent; Wissenbach, Dirk K; Gebauer, Scarlett; Blüher, Matthias; Gebhardt, Rolf; Pirow, Ralph; von Bergen, Martin; Kalkhof, Stefan; Luch, Andreas; Zellmer, Sebastian

    2017-02-01

    Liver injury as a result of a sterile inflammation is closely linked to the activation of immune cells, including macrophages, by damaged hepatocytes. This interaction between immune cells and hepatocytes is as yet not considered in any of the in vitro test systems applied during the generation of new drugs. Here, we established and characterized a novel in vitro co-culture model with two human cell lines, HepG2 and differentiated THP-1. Ketoconazole, an antifungal drug known for its hepatotoxicity, was used as a model compound in the testing of the co-culture. Single cultures of HepG2 and THP-1 cells were studied as controls. Different metabolism patterns of ketoconazole were observed for the single and co-culture incubations as well as for the different cell types. The main metabolite N-deacetyl ketoconazole was found in cell pellets, but not in supernatants of cell cultures. Global proteome analysis showed that the NRF2-mediated stress response and the CXCL8 (IL-8) pathway were induced by ketoconazole treatment under co-culture conditions. The upregulation and ketoconazole-induced secretion of several pro-inflammatory cytokines, including CXCL8, TNF-α and CCL3, was observed in the co-culture system only, but not in single cell cultures. Taking together, we provide evidence that the co-culture model applied might be suitable to serve as tool for the prediction of chemical-induced sterile inflammation in liver tissue in vivo.

  4. Chemical Kinetic Modeling of Advanced Transportation Fuels

    Energy Technology Data Exchange (ETDEWEB)

    PItz, W J; Westbrook, C K; Herbinet, O

    2009-01-20

    Development of detailed chemical kinetic models for advanced petroleum-based and nonpetroleum based fuels is a difficult challenge because of the hundreds to thousands of different components in these fuels and because some of these fuels contain components that have not been considered in the past. It is important to develop detailed chemical kinetic models for these fuels since the models can be put into engine simulation codes used for optimizing engine design for maximum efficiency and minimal pollutant emissions. For example, these chemistry-enabled engine codes can be used to optimize combustion chamber shape and fuel injection timing. They also allow insight into how the composition of advanced petroleum-based and non-petroleum based fuels affect engine performance characteristics. Additionally, chemical kinetic models can be used separately to interpret important in-cylinder experimental data and gain insight into advanced engine combustion processes such as HCCI and lean burn engines. The objectives are: (1) Develop detailed chemical kinetic reaction models for components of advanced petroleum-based and non-petroleum based fuels. These fuels models include components from vegetable-oil-derived biodiesel, oil-sand derived fuel, alcohol fuels and other advanced bio-based and alternative fuels. (2) Develop detailed chemical kinetic reaction models for mixtures of non-petroleum and petroleum-based components to represent real fuels and lead to efficient reduced combustion models needed for engine modeling codes. (3) Characterize the role of fuel composition on efficiency and pollutant emissions from practical automotive engines.

  5. Characterizing Molecular Interactions in Chemical Systems.

    Science.gov (United States)

    Günther, David; Boto, Roberto A; Contreras-Garcia, Juila; Piquemal, Jean-Philip; Tierny, Julien

    2014-12-01

    Interactions between atoms have a major influence on the chemical properties of molecular systems. While covalent interactions impose the structural integrity of molecules, noncovalent interactions govern more subtle phenomena such as protein folding, bonding or self assembly. The understanding of these types of interactions is necessary for the interpretation of many biological processes and chemical design tasks. While traditionally the electron density is analyzed to interpret the quantum chemistry of a molecular system, noncovalent interactions are characterized by low electron densities and only slight variations of them--challenging their extraction and characterization. Recently, the signed electron density and the reduced gradient, two scalar fields derived from the electron density, have drawn much attention in quantum chemistry since they enable a qualitative visualization of these interactions even in complex molecular systems and experimental measurements. In this work, we present the first combinatorial algorithm for the automated extraction and characterization of covalent and noncovalent interactions in molecular systems. The proposed algorithm is based on a joint topological analysis of the signed electron density and the reduced gradient. Combining the connectivity information of the critical points of these two scalar fields enables to visualize, enumerate, classify and investigate molecular interactions in a robust manner. Experiments on a variety of molecular systems, from simple dimers to proteins or DNA, demonstrate the ability of our technique to robustly extract these interactions and to reveal their structural relations to the atoms and bonds forming the molecules. For simple systems, our analysis corroborates the observations made by the chemists while it provides new visual and quantitative insights on chemical interactions for larger molecular systems.

  6. Characterizing ozone pollution in a petrochemical industrial area in Beijing, China: a case study using a chemical reaction model.

    Science.gov (United States)

    Wei, Wei; Lv, Zhaofeng; Cheng, Shuiyuan; Wang, Lili; Ji, Dongsheng; Zhou, Ying; Han, Lihui; Wang, Litao

    2015-06-01

    This study selected a petrochemical industrial complex in Beijing, China, to understand the characteristics of surface ozone (O3) in this industrial area through the on-site measurement campaign during the July-August of 2010 and 2011, and to reveal the response of local O3 to its precursors' emissions through the NCAR-Master Mechanism model (NCAR-MM) simulation. Measurement results showed that the O3 concentration in this industrial area was significantly higher, with the mean daily average of 124.6 μg/m(3) and mean daily maximum of 236.8 μg/m(3), which are, respectively, 90.9 and 50.6 % higher than those in Beijing urban area. Moreover, the diurnal O3 peak generally started up early in 11:00-12:00 and usually remained for 5-6 h, greatly different with the normal diurnal pattern of urban O3. Then, we used NCAR-MM to simulate the average diurnal variation of photochemical O3 in sunny days of August 2010 in both industrial and urban areas. A good agreement in O3 diurnal variation pattern and in O3 relative level was obtained for both areas. For example of O3 daily maximum, the calculated value in the industrial area was about 51 % higher than in the urban area, while measured value in the industrial area was approximately 60 % higher than in the urban area. Finally, the sensitivity analysis of photochemical O3 to its precursors was conducted based on a set of VOCs/NOx emissions cases. Simulation results implied that in the industrial area, the response of O3 to VOCs was negative and to NOx was positive under the current conditions, with the sensitivity coefficients of -0.16~-0.43 and +0.04~+0.06, respectively. By contrast, the urban area was within the VOCs-limitation regime, where ozone enhancement in response to increasing VOCs emissions and to decreasing NOx emission. So, we think that the VOCs emissions control for this petrochemical industrial complex will increase the potential risk of local ozone pollution aggravation, but will be helpful to inhibit the

  7. 40 CFR 792.135 - Physical and chemical characterization studies.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 31 2010-07-01 2010-07-01 true Physical and chemical characterization... A Study § 792.135 Physical and chemical characterization studies. (a) All provisions of the GLPs shall apply to physical and chemical characterization studies designed to determine...

  8. Modeling of turbulent chemical reaction

    Science.gov (United States)

    Chen, J.-Y.

    1995-01-01

    Viewgraphs are presented on modeling turbulent reacting flows, regimes of turbulent combustion, regimes of premixed and regimes of non-premixed turbulent combustion, chemical closure models, flamelet model, conditional moment closure (CMC), NO(x) emissions from turbulent H2 jet flames, probability density function (PDF), departures from chemical equilibrium, mixing models for PDF methods, comparison of predicted and measured H2O mass fractions in turbulent nonpremixed jet flames, experimental evidence of preferential diffusion in turbulent jet flames, and computation of turbulent reacting flows.

  9. Physico-chemical characterization of secondary organic aerosol derived from catechol and guaiacol as a model substance for atmospheric humic-like substances

    Directory of Open Access Journals (Sweden)

    J. Ofner

    2010-07-01

    Full Text Available Secondary organic aerosol was produced from the aromatic precursors catechol and guaiacol by reaction with ozone in the presence and absence of simulated sunlight and humidity and investigated for its properties as a proxy for humic-like substances (HULIS. Beside a small particle size, a relatively low molecular weight and typical optical features in the UV/VIS spectral range, HULIS contain a typical aromatic and/or olefinic chemical structure and highly oxidized functional groups within a high chemical diversity. Various methods were used to characterize the secondary organic aerosols obtained: Fourier transform infrared spectroscopy (FTIR demonstrated the formation of different carbonyl containing functional groups as well as structural and functional differences between aerosols formed at different environmental conditions. UV/VIS spectroscopy of filter samples showed that the particulate matter absorbs far into the visible range up to more than 500 nm. Ultrahigh resolved mass spectroscopy (ICR-FT/MS determined O/C-ratios between 0.3 and 1 and main molecular weights between 200 and 500 Da. Temperature-programmed-pyrolysis mass spectroscopy identified carboxylic acids and lactones as major functional groups. Particle sizing using CNC-DMPS demonstrated the formation of small particles during a secondary organic aerosol formation process. Particle imaging using field-emission-gun scanning electron microscopy (FEG-SEM showed spherical particles, forming clusters and chains. Hence, secondary organic aerosols from catechol and guaiacol are appropriate model substances for studies of the processing of aromatic secondary organic aerosols and atmospheric HULIS on the laboratory scale.

  10. Extracellular Matrix Assembly in Diatoms (Bacillariophyceae) (I. A Model of Adhesives Based on Chemical Characterization and Localization of Polysaccharides from the Marine Diatom Achnanthes longipes and Other Diatoms).

    Science.gov (United States)

    Wustman, B. A.; Gretz, M. R.; Hoagland, K. D.

    1997-04-01

    Extracellular adhesives from the diatoms Achnanthes longipes, Amphora coffeaeformis, Cymbella cistula, and Cymbella mexicana were characterized by monosaccharide and methylation analysis, lectin-fluorescein isothiocyanate localization, and cytochemical staining. Polysaccharide was the major component of adhesives formed during cell motility, synthesis of a basal pad, and/or production of a highly organized shaft. Hot water-insoluble/hot 0.5 M NaHCO3-soluble anionic polysaccharides from A. longipes and A. coffeaeformis adhesives were primarily composed of galactosyl (64-70%) and fucosyl (32-42%) residues. In A. longipes polymers, 2,3-, t-, 3-, and 4-linked/substituted galactosyl, t-, 3-, 4-, and 2-linked fucosyl, and t- and 2-linked glucuronic acid residues predominated. Adhesive polysaccharides from C. cistula were EDTA-soluble, sulfated, consisted of 83% galactosyl (4-, 4,6-, and 3,4-linked/substituted) and 13% xylosyl (t-, 4f/5p-, and 3p-linked/substituted) residues, and contained no uronosyl residues. Ulex europaeus agglutinin uniformly localized [alpha](1,2)-L-fucose units in C. cistula and Achnanthes adhesives formed during motility and in the pads of A. longipes. D-Galactose residues were localized throughout the shafts of C. cistula and capsules of A. coffeaeformis. D-Mannose and/or D-glucose, D-galactose, and [alpha](t)-L-fucose residues were uniformly localized in the outer layers of A. longipes shafts by Cancavalia ensiformis, Abrus precatorius, and Lotus tetragonolobus agglutinin, respectively. A model for diatom cell adhesive structure was developed from chemical characterization, localization, and microscopic observation of extracellular adhesive components formed during the diatom cell-attachment process.

  11. 40 CFR 160.135 - Physical and chemical characterization studies.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false Physical and chemical characterization... and chemical characterization studies. (a) All provisions of the GLP standards shall apply to physical... physical and chemical characteristics of a test, control, or reference substance: § 160.31 (c), (d), and...

  12. Physical and chemical characterization of bioaerosols - Implications for nucleation processes

    Science.gov (United States)

    Ariya, P. A.; Sun, J.; Eltouny, N. A.; Hudson, E. D.; Hayes, C. T.; Kos, G.

    The importance of organic compounds in the oxidative capacity of the atmosphere, and as cloud condensation and ice-forming nuclei, has been recognized for several decades. Organic compounds comprise a significant fraction of the suspended matter mass, leading to local (e.g. toxicity, health hazards) and global (e.g. climate change) impacts. The state of knowledge of the physical chemistry of organic aerosols has increased during the last few decades. However, due to their complex chemistry and the multifaceted processes in which they are involved, the importance of organic aerosols, particularly bioaerosols, in driving physical and chemical atmospheric processes is still very uncertain and poorly understood. Factors such as solubility, surface tension, chemical impurities, volatility, morphology, contact angle, deliquescence, wettability, and the oxidation process are pivotal in the understanding of the activation processes of cloud droplets, and their chemical structures, solubilities and even the molecular configuration of the microbial outer membrane, all impact ice and cloud nucleation processes in the atmosphere. The aim of this review paper is to assess the current state of knowledge regarding chemical and physical characterization of bioaerosols with a focus on those properties important in nucleation processes. We herein discuss the potential importance (or lack thereof) of physical and chemical properties of bioaerosols and illustrate how the knowledge of these properties can be employed to study nucleation processes using a modeling exercise. We also outline a list of major uncertainties due to a lack of understanding of the processes involved or lack of available data. We will also discuss key issues of atmospheric significance deserving future physical chemistry research in the fields of bioaerosol characterization and microphysics, as well as bioaerosol modeling. These fundamental questions are to be addressed prior to any definite conclusions on the

  13. 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.

  14. Mineralogical, chemical and toxicological characterization of urban air particles.

    Science.gov (United States)

    Čupr, Pavel; Flegrová, Zuzana; Franců, Juraj; Landlová, Linda; Klánová, Jana

    2013-04-01

    Systematic characterization of morphological, mineralogical, chemical and toxicological properties of various size fractions of the atmospheric particulate matter was a main focus of this study together with an assessment of the human health risks they pose. Even though near-ground atmospheric aerosols have been a subject of intensive research in recent years, data integrating chemical composition of particles and health risks are still scarce and the particle size aspect has not been properly addressed yet. Filling this gap, however, is necessary for reliable risk assessment. A high volume ambient air sampler equipped with a multi-stage cascade impactor was used for size specific particle collection, and all 6 fractions were a subject of detailed characterization of chemical (PAHs) and mineralogical composition of the particles, their mass size distribution and genotoxic potential of organic extracts. Finally, the risk level for inhalation exposure associated to the carcinogenic character of the studied PAHs has been assessed. The finest fraction (<0.45 μm) exhibited the highest mass, highest active surface, highest amount of associated PAHs and also highest direct and indirect genotoxic potentials in our model air sample. Risk assessment of inhalation scenario indicates the significant cancer risk values in PM 1.5 size fraction. This presented new approach proved to be a useful tool for human health risk assessment in the areas with significant levels of air dust concentration.

  15. Chemical characterization of a marine conditioning film

    Digital Repository Service at National Institute of Oceanography (India)

    Garg, A.; Jain, A.; Bhosle, N.B.

    . 2. Materials and Methods 2.1. Chemicals and reagents Glass cover slips were purchased from Blue Star, India. Standard sugars and, myo- inositol were obtained from Sigma (St. Louis, MO, USA). Sodium carbonate, NaOH, HCl and methanol were of high... purity AR grades and were purchased from s.d. Fine Chemicals, Mumbai. Methanol was double distilled before use. Distilled water was purified using UV- Milli-Q water purification system (Millipore, Bangalore, India). 2.2. Preparation and deployment...

  16. Physico-chemical characterization of SOA derived from catechol and guaiacol – a model substance for the aromatic fraction of atmospheric HULIS

    Directory of Open Access Journals (Sweden)

    K. Whitmore

    2011-01-01

    Full Text Available Secondary organic aerosol (SOA was produced from the aromatic precursors catechol and guaiacol by reaction with ozone in the presence and absence of simulated sunlight and humidity and investigated for its properties as a proxy for HUmic-LIke Substances (HULIS. Beside a small particle size, a relatively low molecular weight and typical optical features in the UV/VIS spectral range, HULIS contain a typical aromatic and/or olefinic chemical structure and highly oxidized functional groups within a high chemical diversity. Various methods were used to characterize the secondary organic aerosols obtained: Fourier transform infrared spectroscopy (FTIR demonstrated the formation of several carbonyl containing functional groups as well as structural and functional differences between aerosols formed at different environmental conditions. UV/VIS spectroscopy of filter samples showed that the particulate matter absorbs far into the visible range up to more than 500 nm. Ultrahigh resolved mass spectroscopy (ICR-FT/MS determined O/C-ratios between 0.3 and 1 and observed m/z ratios between 200 and 450 to be most abundant. Temperature-programmed-pyrolysis mass spectroscopy (TPP-MS identified carboxylic acids and lactones/esters as major functional groups. Particle sizing using a condensation-nucleus-counter and differential-mobility-particle-sizer (CNC/DMPS monitored the formation of small particles during the SOA formation process. Particle imaging, using field-emission-gun scanning electron microscopy (FEG-SEM, showed spherical particles, forming clusters and chains. We conclude that catechol and guaiacol are appropriate precursors for studies of the processing of aromatic SOA with atmospheric HULIS properties on the laboratory scale.

  17. Chemical modeling of exoplanet atmospheres

    CERN Document Server

    Venot, Olivia

    2014-01-01

    The past twenty years have revealed the diversity of planets that exist in the Universe. It turned out that most of exoplanets are different from the planets of our Solar System and thus, everything about them needs to be explored. Thanks to current observational technologies, we are able to determine some information about the atmospheric composition, the thermal structure and the dynamics of these exoplanets, but many questions remain still unanswered. To improve our knowledge about exoplanetary systems, more accurate observations are needed and that is why the Exoplanet Characterisation Observatory (EChO) is an essential space mission. Thanks to its large spectral coverage and high spectral resolution, EChO will provide exoplanetary spectra with an unprecedented accuracy, allowing to improve our understanding of exoplanets. In this work, we review what has been done to date concerning the chemical modeling of exoplanet atmospheres and what are the main characteristics of warm exoplanet atmospheres, which a...

  18. Nondestructive Method for Bulk Chemical Characterization of Barred Olivine Chondrules

    Science.gov (United States)

    Montoya-Perez, M. A.; Cervantes-de la Cruz, K. E.; Ruvalcaba-Sil, J. L.

    2017-02-01

    This work develops a bulk chemical characterization of barred olivine chondrules based on the XRF analysis using a portable equipment at the National Research and Conservation Science Laboratory of Cultural Heritage (LANCIC-IF) in Mexico City.

  19. Technology for Increasing Geothermal Energy Productivity. Computer Models to Characterize the Chemical Interactions of Goethermal Fluids and Injectates with Reservoir Rocks, Wells, Surface Equiptment

    Energy Technology Data Exchange (ETDEWEB)

    Nancy Moller Weare

    2006-07-25

    This final report describes the results of a research program we carried out over a five-year (3/1999-9/2004) period with funding from a Department of Energy geothermal FDP grant (DE-FG07-99ID13745) and from other agencies. The goal of research projects in this program were to develop modeling technologies that can increase the understanding of geothermal reservoir chemistry and chemistry-related energy production processes. The ability of computer models to handle many chemical variables and complex interactions makes them an essential tool for building a fundamental understanding of a wide variety of complex geothermal resource and production chemistry. With careful choice of methodology and parameterization, research objectives were to show that chemical models can correctly simulate behavior for the ranges of fluid compositions, formation minerals, temperature and pressure associated with present and near future geothermal systems as well as for the very high PT chemistry of deep resources that is intractable with traditional experimental methods. Our research results successfully met these objectives. We demonstrated that advances in physical chemistry theory can be used to accurately describe the thermodynamics of solid-liquid-gas systems via their free energies for wide ranges of composition (X), temperature and pressure. Eight articles on this work were published in peer-reviewed journals and in conference proceedings. Four are in preparation. Our work has been presented at many workshops and conferences. We also considerably improved our interactive web site (geotherm.ucsd.edu), which was in preliminary form prior to the grant. This site, which includes several model codes treating different XPT conditions, is an effective means to transfer our technologies and is used by the geothermal community and other researchers worldwide. Our models have wide application to many energy related and other important problems (e.g., scaling prediction in petroleum

  20. Thermodynamics principles characterizing physical and chemical processes

    CERN Document Server

    Honig, Jurgen M

    1999-01-01

    This book provides a concise overview of thermodynamics, and is written in a manner which makes the difficult subject matter understandable. Thermodynamics is systematic in its presentation and covers many subjects that are generally not dealt with in competing books such as: Carathéodory''s approach to the Second Law, the general theory of phase transitions, the origin of phase diagrams, the treatment of matter subjected to a variety of external fields, and the subject of irreversible thermodynamics.The book provides a first-principles, postulational, self-contained description of physical and chemical processes. Designed both as a textbook and as a monograph, the book stresses the fundamental principles, the logical development of the subject matter, and the applications in a variety of disciplines. This revised edition is based on teaching experience in the classroom, and incorporates many exercises in varying degrees of sophistication. The stress laid on a didactic, logical presentation, and on the relat...

  1. 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…

  2. Morphological and Chemical Characterization of Psidium Species

    Directory of Open Access Journals (Sweden)

    Anshu SHARMA

    2010-06-01

    Full Text Available The present study was conducted to estimate genetic relationship among 20 genotypes of Psidium guajava and two species viz., P friedrichsthalianum Ndz. and P. catleianum Sabine, by morphological characterization. Out of 16 morphological characters studied, only inflorescence type did not show any variation, while the remaining traits showed variability to considerable extent. Morphological data on different genotypes were used to calculate similarity matrix which ranged from 0.06 to 0.50.and based on this cluster analysis was done using UPGMA. The genetic variation among genotypes was high enough to divide them into two major clusters. Cluster I consisted of �Chakaiya Rehmannagar�, �Gutaniwala�, �Super Max Ruby�, and �Spear Acid�, whereas cluster II consisted of the rest of 18 genotypes.

  3. 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...

  4. Temperature buffer test. Hydro-mechanical and chemical/ mineralogical characterizations

    Energy Technology Data Exchange (ETDEWEB)

    Aakesson, Mattias; Olsson, Siv; Dueck, Ann; Nilsson, Ulf; Karnland, Ola [Clay Technology AB, Lund (Sweden); Kiviranta, Leena; Kumpulainen, Sirpa [BandTech Oy, Helsinki (Finland); Linden, Johan [Aabo Akademi, Aabo (Finland)

    2012-01-15

    The Temperature Buffer Test (TBT) is a joint project between SKB/ANDRA and supported by ENRESA (modeling) and DBE (instrumentation), which aims at improving the understanding and to model the thermo-hydro-mechanical behavior of buffers made of swelling clay submitted to high temperatures (over 100 deg C) during the water saturation process. The test has been carried out in a KBS-3 deposition hole at Aspo HRL. It was installed during the spring of 2003. Two steel heaters (3 m long, 0.6 m diameter) and two buffer arrangements have been investigated: the lower heater was surrounded by rings of compacted Wyoming bentonite only, whereas the upper heater was surrounded by a composite barrier, with a sand shield between the heater and the bentonite. The test was dismantled and sampled during the winter of 2009/2010. This report presents the hydro-mechanical and chemical/mineralogical characterization program which was launched subsequent to the dismantling operation. The main goal has been to investigate if any significant differences could be observed between material from the field experiment and the reference material. The field samples were mainly taken from Ring 4 (located at the mid-section around the lower heater), in which the temperature in the innermost part reached 155 deg C. The following hydro-mechanical properties have been determined for the material (test technique within brackets): hydraulic conductivity (swelling pressure device), swelling pressure (swelling pressure device), unconfined compression strength (mechanical press), shear strength (triaxial cell) and retention properties (jar method). The following chemical/mineralogical properties (methods within brackets) were determined: anion analysis of water leachates (IC), chemical composition (ICP/AES+MS, EGA), cation exchange capacity (CEC, Cu-trien method) and exchangeable cations (exchange with NH4, ICPAES), mineralogical composition (XRD and FTIR), element distribution and microstructure (SEM and

  5. Characterization and prediction of chemical functions and weight fractions in consumer products

    Directory of Open Access Journals (Sweden)

    Kristin K. Isaacs

    2016-01-01

    Full Text Available Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemicals in many products. Here we propose filling these gaps via consideration of chemical functional role. We obtained function information for thousands of chemicals from public sources and used a clustering algorithm to assign chemicals into 35 harmonized function categories (e.g., plasticizers, antimicrobials, solvents. We combined these functions with weight fraction data for 4115 personal care products (PCPs to characterize the composition of 66 different product categories (e.g., shampoos. We analyzed the combined weight fraction/function dataset using machine learning techniques to develop quantitative structure property relationship (QSPR classifier models for 22 functions and for weight fraction, based on chemical-specific descriptors (including chemical properties. We applied these classifier models to a library of 10196 data-poor chemicals. Our predictions of chemical function and composition will inform exposure-based screening of chemicals in PCPs for combination with hazard data in risk-based evaluation frameworks. As new information becomes available, this approach can be applied to other classes of products and the chemicals they contain in order to provide essential consumer product data for use in exposure-based chemical prioritization.

  6. Modeling Microscopic Chemical Sensors in Capillaries

    CERN Document Server

    Hogg, Tad

    2008-01-01

    Nanotechnology-based microscopic robots could provide accurate in vivo measurement of chemicals in the bloodstream for detailed biological research and as an aid to medical treatment. Quantitative performance estimates of such devices require models of how chemicals in the blood diffuse to the devices. This paper models microscopic robots and red blood cells (erythrocytes) in capillaries using realistic distorted cell shapes. The models evaluate two sensing scenarios: robots moving with the cells past a chemical source on the vessel wall, and robots attached to the wall for longer-term chemical monitoring. Using axial symmetric geometry with realistic flow speeds and diffusion coefficients, we compare detection performance with a simpler model that does not include the cells. The average chemical absorption is quantitatively similar in both models, indicating the simpler model is an adequate design guide to sensor performance in capillaries. However, determining the variation in forces and absorption as cells...

  7. ACE-Asia Chemical Transport Modeling Overview

    Science.gov (United States)

    UNO, I.; Chin, M.; Collins, W.; Ginoux, P.; Rasch, P.; Carmichael, G. R.; Yienger, J. J.

    2001-12-01

    ACE-Asia (Asia Pacific Regional Aerosol Characterization Experiment) was designed to increase our understanding of how atmospheric aerosol particles affect the Earth?s climate system. The intensive observation period was carried out during March to May, 2001, and more than 100 researchers from several countries (United States, Japan, Korea, China, and many other Asian countries) participated using aircraft, a research vessel, surface stations and numerical models. Aerosol transport forecast activities played an important role during the ACE-Asia intensive observation period. Three independent modeling groups operated chemical transport models in forecast mode and participated in flight planning activities at the operations center. These models were: MATCH (Model of Atmospheric Transport and Chemistry; Rasch and Collins); GOCART (Georgia Tech/Goddard Global Ozone Chemistry Aerosol Radiation and Transport model; Chin and Ginour) and CFORS (Research Institute for Applied Mechanics, Kyushu University + University of Iowa - Chemical weather FORecast System; Uno, Carmichael and Yienger). The MATCH model used in ACE-Asia was a transport model applied for the Asia region, driven by NCEP forecast meteorology. A unique feature of this model was that it assimilated satellite derived optical depths into its forecast algorithm. The GOCART model provided global aerosol forecast using forecast meteorological fields provided by the Goddard Earth Observing System Data Assimilation System (GEOS DAS). The CFORS model provided regional forecasts using a limited area transport model coupled with Regional Meteorological Modeling System (RAMS), initialized by NCEP and JMA forecasts. All models produced 3-d aerosol forecast products consisting of aerosol mass distributions and optical depths for sulfate, black carbon, organic carbon, sea salt, and dust. In the field these model products were made available to all participating scientists via the Web, and were also presented during the

  8. 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.

  9. Coulombic Models in Chemical Bonding.

    Science.gov (United States)

    Sacks, Lawrence J.

    1986-01-01

    Compares the coulumbic point charge model for hydrogen chloride with the valence bond model. It is not possible to assign either a nonpolar or ionic canonical form of the valence bond model, while the covalent-ionic bond distribution does conform to the point charge model. (JM)

  10. 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.

  11. Physical and chemical characterization of particles in producer gas

    DEFF Research Database (Denmark)

    Hindsgaul, Claus; Henriksen, Ulrik B.; Bentzen, Jens Dall;

    2000-01-01

    Particles in the gas from a two-stage (separate pyrolysis and gasification) down-draft biomass gasifier were collected and characterized. Their concentration, geometries and chemical compositions were investigated. Special attention was given to features suspected to harm internal combustion (IC...

  12. On the chemical characterization of colloid cyst contents

    NARCIS (Netherlands)

    Veerman, ECI; Go, KG; Molenaar, WM; Amerongen, AVN; Vissink, A

    1998-01-01

    Colloid cysts of the third ventricle have been investigated by chemical characterization of the cyst contents using ELISA with monoclonal antibodies for certain carbohydrate epitopes as well as a polyclonal antiserum against peptide domains, and immunohistochemistry on the cyst wall using the same a

  13. 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.

  14. New Source Model for Chemical Explosions

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Xiaoning [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-03-03

    With sophisticated inversion scheme, we recover characteristics of SPE explosions such as corner frequency fc and moment M0, which are used to develop a new source model for chemical explosions.

  15. Reduced Chemical Kinetic Model for Titan Entries

    Directory of Open Access Journals (Sweden)

    Romain Savajano

    2011-01-01

    Full Text Available A reduced chemical kinetic model for Titan's atmosphere has been developed. This new model with 18 species and 28 reactions includes the mainfeatures of a more complete scheme, respecting the radiative fluxes. It has been verified against three key elements: a sensitivity analysis, the equilibrium chemical composition using shock tube simulations in CHEMKIN, and the results of computational fluid dynamics (CFDs simulations.

  16. Modelling Chemical Reasoning to Predict Reactions

    OpenAIRE

    Segler, Marwin H. S.; Waller, Mark P.

    2016-01-01

    The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which 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 outpe...

  17. Temperature buffer test. Hydro-mechanical and chemical/ mineralogical characterizations

    Energy Technology Data Exchange (ETDEWEB)

    Aakesson, Mattias; Olsson, Siv; Dueck, Ann; Nilsson, Ulf; Karnland, Ola [Clay Technology AB, Lund (Sweden); Kiviranta, Leena; Kumpulainen, Sirpa [BandTech Oy, Helsinki (Finland); Linden, Johan [Aabo Akademi, Aabo (Finland)

    2012-01-15

    The Temperature Buffer Test (TBT) is a joint project between SKB/ANDRA and supported by ENRESA (modeling) and DBE (instrumentation), which aims at improving the understanding and to model the thermo-hydro-mechanical behavior of buffers made of swelling clay submitted to high temperatures (over 100 deg C) during the water saturation process. The test has been carried out in a KBS-3 deposition hole at Aspo HRL. It was installed during the spring of 2003. Two steel heaters (3 m long, 0.6 m diameter) and two buffer arrangements have been investigated: the lower heater was surrounded by rings of compacted Wyoming bentonite only, whereas the upper heater was surrounded by a composite barrier, with a sand shield between the heater and the bentonite. The test was dismantled and sampled during the winter of 2009/2010. This report presents the hydro-mechanical and chemical/mineralogical characterization program which was launched subsequent to the dismantling operation. The main goal has been to investigate if any significant differences could be observed between material from the field experiment and the reference material. The field samples were mainly taken from Ring 4 (located at the mid-section around the lower heater), in which the temperature in the innermost part reached 155 deg C. The following hydro-mechanical properties have been determined for the material (test technique within brackets): hydraulic conductivity (swelling pressure device), swelling pressure (swelling pressure device), unconfined compression strength (mechanical press), shear strength (triaxial cell) and retention properties (jar method). The following chemical/mineralogical properties (methods within brackets) were determined: anion analysis of water leachates (IC), chemical composition (ICP/AES+MS, EGA), cation exchange capacity (CEC, Cu-trien method) and exchangeable cations (exchange with NH4, ICPAES), mineralogical composition (XRD and FTIR), element distribution and microstructure (SEM and

  18. A Comprehensive Approach for Pectin Chemical and Functional Characterization

    DEFF Research Database (Denmark)

    de Sousa, António Felipe Gomes Teixeira

    In this work, a comprehensive approach for the chemical and functional analysis of pectin was used in order to relate the different extraction conditions used to the polymer structure and the final functional (mainly gelling) properties. A wide range of methods were utilized including chemical...... and chromatographic characterization methods (HPAEC and HPSEC), rheological measurements of elasticity, and biological epitopes detection using carbohydrate microarrays. The end product of this study is expected to contribute to the knowledge of pectin polymeric conformation and structure-function properties as well...

  19. Physical and chemical characterization of cerium(IV) oxide nanoparticles.

    Science.gov (United States)

    Cepriá, Gemma; Córdova, Walvin R; Céspedes, Oscar; Sánchez-García, Laura; Ferrer, Pilar; Gianolio, Diego; Castillo, Juan R

    2016-09-01

    Chemical composition, size and structure of the nanoparticle are required to describe nanoceria. Nanoparticles of similar size and Ce(III) content might exhibit different chemical behaviour due to their differences in structure. A simple and direct procedure based on affordable techniques for all the laboratories is presented in this paper. The combination of Raman and UV-vis spectroscopy and particle impact coulometry (PIC) allows the characterization of nanoceria of small size from 4 to 65 nm at a concentration from micromolar to nanomolar, a concentration range suitable for the analysis of lab-prepared or commercial nanoparticle suspensions, but too high for most analytical purposes aimed at nanoparticle monitoring. While the PIC limits of size detection are too high to observe small nanoparticles unless catalytic amplification is used, the method provides a simple means to study aggregation of nanoparticles in the media they are needed to be dispersed for each application. Raman spectroscopy provided information about structure of the nanoparticle, and UV-vis about their chemical behaviour against some common reducing and oxidizing agents. Graphical Abstract To characterize nanoceria it is necessary to provide information about the shape, size and structure of the nanoparticles as well as the chemical composition.

  20. Chemical characterization and genetic relationships among Ocimum basilicum L. cultivars.

    Science.gov (United States)

    Liber, Zlatko; Carović-Stanko, Klaudija; Politeo, Olivera; Strikić, Frane; Kolak, Ivan; Milos, Mladen; Satovic, Zlatko

    2011-11-01

    Twenty-seven Ocimum basilicum cultivars were subjected to a chemical characterization of essential oil components by gas chromatography/mass spectrometry (GC/MS) and a genetic characterization using the amplified fragment-length polymorphism (AFLP) technique. Since the same 27 accessions had previously been classified into six morphotypes, these analyses allowed us to make detailed comparisons of chemistry, genetics, and morphology. The chemical composition and morphology of the studied cultivars appeared to have a strong genetic component. The AFLP analysis revealed a distinction between the green and purple morphotypes. The green morphotypes predominantly utilized the terpene biosynthetic pathway, while most purple morphotypes primarily utilized the phenylpropene biosynthetic pathway. The GC/MS analysis led to identification of 87 volatiles. Among the 27 cultivars, five chemotypes were identified. A detailed characterization of the essential oil constituents indicated the existence of both specific combinations of compounds and 'private' compounds with the potential to be used in many aspects of human life. The established relationship between a genetic profile, chemical composition, and morphology represents an important step in future breeding programs and in the cultivation of this species.

  1. Modeling chlorine dioxide bleaching of chemical pulp

    OpenAIRE

    Tarvo, Ville

    2010-01-01

    This doctoral thesis deals with the phenomenon-based modeling of pulp bleaching. Previous bleaching models typically utilize one or two empirical correlations to predict the kinetics in kappa number development. Empirical correlations are simple to develop, but their parameters are often tied to the validation system. A major benefit of physico-chemical phenomenon models is that they are valid regardless of the reaction environment. Furthermore, modeling the bleaching processes at molecular l...

  2. 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.

  3. 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

  4. Chemical Evolution models of Local Group galaxies

    CERN Document Server

    Tosi, M P

    2003-01-01

    Status quo and perspectives of standard chemical evolution models of Local Group galaxies are summarized, discussing what we have learnt from them, what we know we have not learnt yet, and what I think we will learn in the near future. It is described how Galactic chemical evolution models have helped showing that: i) stringent constraints on primordial nucleosynthesis can be derived from the observed Galactic abundances of the light elements, ii) the Milky Way has been accreting external gas from early epochs to the present time, iii) the vast majority of Galactic halo stars have formed quite rapidly at early epochs. Chemical evolution models for the closest dwarf galaxies, although still uncertain so far, are expected to become extremely reliable in the nearest future, thanks to the quality of new generation photometric and spectroscopic data which are currently being acquired.

  5. Radiative transfer modeling of surface chemical deposits

    Science.gov (United States)

    Reichardt, Thomas A.; Kulp, Thomas J.

    2016-05-01

    Remote detection of a surface-bound chemical relies on the recognition of a pattern, or "signature," that is distinct from the background. Such signatures are a function of a chemical's fundamental optical properties, but also depend upon its specific morphology. Importantly, the same chemical can exhibit vastly different signatures depending on the size of particles composing the deposit. We present a parameterized model to account for such morphological effects on surface-deposited chemical signatures. This model leverages computational tools developed within the planetary and atmospheric science communities, beginning with T-matrix and ray-tracing approaches for evaluating the scattering and extinction properties of individual particles based on their size and shape, and the complex refractive index of the material itself. These individual-particle properties then serve as input to the Ambartsumian invariant imbedding solution for the reflectance of a particulate surface composed of these particles. The inputs to the model include parameters associated with a functionalized form of the particle size distribution (PSD) as well as parameters associated with the particle packing density and surface roughness. The model is numerically inverted via Sandia's Dakota package, optimizing agreement between modeled and measured reflectance spectra, which we demonstrate on data acquired on five size-selected silica powders over the 4-16 μm wavelength range. Agreements between modeled and measured reflectance spectra are assessed, while the optimized PSDs resulting from the spectral fitting are then compared to PSD data acquired from independent particle size measurements.

  6. Rapid Characterization of Woody Biomass Digestibility and Chemical Composition Using Near-infrared Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    Shen Hou; Laigeng Li

    2011-01-01

    Rapid determination of the properties of lignocellulosic material is highly desirable for biomass production and utilization. In the present study, measurements of woody biomass digestibility and chemical composition using near-infrared reflectance (NIR) spectroscopy were calibrated. Poplar and eucalyptus materials were recorded in NIR spectrum as well as determined for their chemical compositions of Klason lignin, α-celluiose, holocellulose, lignin syringyl/guaiacyl (S/G) ratio and enzymatic digestibility. Fitting of the NIR information with chemical properties and digestibility by partial least-squares (PLS) regression generated a group of trained NIR models that were able to be used for rapid biomass measurement. Applying the models for woody biomass measurements led to a reliable evaluation of the chemical composition and digestibility, suggesting the feasibility of using NIR spectroscopy in the rapid characterization of biomass properties.

  7. Chemical-reaction model for Mexican wave

    Science.gov (United States)

    Nagatani, Takashi

    2003-05-01

    We present a chemical-reaction model to describe the Mexican wave ( La Ola) in football stadia. The spectator's action is described in terms of chemical reactions. The model is governed by three reaction rates k 1, k 2, and k3. We study the nonlinear waves on one- and two-dimensional lattices. The Mexican wave is formulated as a clockwise forwardly propagating wave. Waves are growing or disappear, depending on the values of reaction rates. In the specific case of k1= k2= k3=1, the nonlinear-wave equation produces a propagating pulse like soliton.

  8. 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.

  9. Chemical, Electrical and Thermal Characterization of Nanoceramic Silicon Carbide

    Science.gov (United States)

    Martin, Hervie; Abunaemeh, Malek; Smith, Cydale; Muntele, Claudiu; Budak, Satilmish; Ila, Daryush

    2009-03-01

    Silicon carbide (SiC) is a lightweight high bandgap semiconductor material that can maintain dimensional and chemical stability in adverse environments and very high temperatures. These properties make it suitable for high temperature thermoelectric converters. At the Center for Irradiaton of Materials (CIM) we design, manufacture and fabricate nanoceramic SiC, and perform electrical, thermal and chemical characterization of the material using particle induced X-ray emission (PIXE), Rutherford backscattering spectroscopy (RBS), Seebeck coefficient, electrical conductivity, and thermal conductivity measurements to calculate its efficiency as a thermoelectric generator. We are looking to compare the electrical and thermal properties of SiC ceramics with some other materials used for the same purposes.

  10. Characterization of iron-phosphate-silicate chemical garden structures.

    Science.gov (United States)

    Barge, Laura M; Doloboff, Ivria J; White, Lauren M; Stucky, Galen D; Russell, Michael J; Kanik, Isik

    2012-02-28

    Chemical gardens form when ferrous chloride hydrate seed crystals are added or concentrated solutions are injected into solutions of sodium silicate and potassium phosphate. Various precipitation morphologies are observed depending on silicate and phosphate concentrations, including hollow plumes, bulbs, and tubes. The growth of precipitates is controlled by the internal osmotic pressure, fluid buoyancy, and membrane strength. Additionally, rapid bubble-led growth is observed when silicate concentrations are high. ESEM/EDX analysis confirms compositional gradients within the membranes, and voltage measurements across the membranes during growth show a final potential of around 150-200 mV, indicating that electrochemical gradients are maintained across the membranes as growth proceeds. The characterization of chemical gardens formed with iron, silicate, and phosphate, three important components of an early earth prebiotic hydrothermal system, can help us understand the properties of analogous structures that likely formed at submarine alkaline hydrothermal vents in the Hadean-structures offering themselves as the hatchery of life.

  11. Chemical characterization of fingerprints from adults and children

    Energy Technology Data Exchange (ETDEWEB)

    Buchanan, M.V.; Asano, K. [Oak Ridge National Lab., TN (United States); Bohanon, A. [Knoxville Police Dept., TN (United States)

    1996-12-31

    Observation that children`s fingerprints disappear from surfaces more quickly than adults`, initiated a study to characterize the chemical components in fingerprints. Samples were obtained from about 50 individuals ranging in age from 3 to 64 by extracting chemicals from the fingertips using rubbing alcohol. Using combined gas chromatography/mass spectrometry, a wide range of compounds were identified. Samples from children contained higher levels of relatively volatile free fatty acids, while those from adults had higher levels of less volatile long chain esters of fatty acids. These esters are thought to originate from sebaceous glands located on the face and levels of these compounds increase substantially after puberty. Also, other compounds were observed that could be used to develop improved methods for fingerprint detection at a crime scene. Further, observation of specific compounds raises the possibility of being able to identify personal traits (gender, habits, diseases, etc. ) via analysis of components in fingerprints and/or skin.

  12. Chemical and Physicochemical Characterization of Winter Squash (Cucurbita moschata D.

    Directory of Open Access Journals (Sweden)

    Noelia JACOBO-VALENZUELA

    2011-05-01

    Full Text Available Winter squash cv ‘Cehualca’ (Cucurbita moschata Duchense is a seasonal crop that has been used as food and animal feed. The objective of the present study was to characterize physical, chemical and physicochemical properties of the winter squash cv ‘Cehualca’. Morphological, chemical and physicochemical analyses were performed, including fiber, carotenoids, phenolic and mineral contents in the winter squash. The morphological analysis showed that the squash ‘Cehualca’ did not have a homogeneous morphology. Data about their physical and physicochemical characteristics showed large variability. Also, high content of carotenoids and dietary fiber was observed in squash. The oil and total phenolic content was low in comparison with other fruits. The mineral content exceeded the values recommended to meet the nutritional needs of consumers, except for sodium (both in pulp and shell, potassium and magnesium in the shell.

  13. An Inverse Analysis Approach to the Characterization of Chemical Transport in Paints

    Science.gov (United States)

    Willis, Matthew P.; Stevenson, Shawn M.; Pearl, Thomas P.; Mantooth, Brent A.

    2014-01-01

    The ability to directly characterize chemical transport and interactions that occur within a material (i.e., subsurface dynamics) is a vital component in understanding contaminant mass transport and the ability to decontaminate materials. If a material is contaminated, over time, the transport of highly toxic chemicals (such as chemical warfare agent species) out of the material can result in vapor exposure or transfer to the skin, which can result in percutaneous exposure to personnel who interact with the material. Due to the high toxicity of chemical warfare agents, the release of trace chemical quantities is of significant concern. Mapping subsurface concentration distribution and transport characteristics of absorbed agents enables exposure hazards to be assessed in untested conditions. Furthermore, these tools can be used to characterize subsurface reaction dynamics to ultimately design improved decontaminants or decontamination procedures. To achieve this goal, an inverse analysis mass transport modeling approach was developed that utilizes time-resolved mass spectroscopy measurements of vapor emission from contaminated paint coatings as the input parameter for calculation of subsurface concentration profiles. Details are provided on sample preparation, including contaminant and material handling, the application of mass spectrometry for the measurement of emitted contaminant vapor, and the implementation of inverse analysis using a physics-based diffusion model to determine transport properties of live chemical warfare agents including distilled mustard (HD) and the nerve agent VX. PMID:25226346

  14. Physico-chemical characterizations of Cr doped persistent luminescence nanoparticles

    Science.gov (United States)

    Lecuyer, T.; Teston, E.; Maldiney, T.; Scherman, D.; Richard, C.

    2016-03-01

    Persistent luminescence nanoparticles have recently been proposed as innovative optical probes for small animal in vivo imaging. The main advantage of such probes is their ability to emit light for a long time after the end of their excitation, allowing in vivo imaging with low background. This work reports new information on the physico-chemical characterizations of Cr doped ZnGa2O4 nanoprobes in terms of synthetic procedure, luminescence properties as well as colloidal stabilities in different aqueous media and over the time.

  15. 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.

  16. Chemical Evolution Model of M33

    Science.gov (United States)

    Robles-Valdez, F.; Carigi, L.

    2011-10-01

    We present a chemical evolution model (CEM) of M33 and we find that M33, which is smaller than both M31 and MW, shows a lower gas infall rate, SFR efficiency, and IMF M_{up}. Therefore the CEMs for large spiral galaxies (Carigi et al. 2005; Meneses-Goytia et al. 2011) can be scaled to a smaller galaxy.

  17. Modelling Chemical Reasoning to Predict Reactions

    CERN Document Server

    Segler, Marwin H S

    2016-01-01

    The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which 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. We show that our 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 ac...

  18. Modeling heterogeneous chemical processes on aerosol surface

    Institute of Scientific and Technical Information of China (English)

    Junjun Deng; Tijian Wang; Li Liu; Fei Jiang

    2010-01-01

    To explore the possible impact of heterogeneous chemical processes on atmospheric trace components,a coupled box model including gas-phase chemical processes,aerosol thermodynamic equilibrium processes,and heterogeneous chemical processes on the surface of dust,black carbon(BC)and sea salt is set up to simulate the effects of heterogeneous chemistry on the aerosol surface,and analyze the primary factors affecting the heterogeneous processes.Results indicate that heterogeneous chemical processes on the aerosol surface in the atmosphere will affect the concentrations of trace gases such as H2O2,HO2,O3,NO2,NO3,HNO3 and SO2,and aerosols such as SO42-,NO3-and NH4+.Sensitivity tests suggest that the magnitude of the impact of heterogeneous processes strongly depends on aerosol concentration and the surface uptake coefficients used in the box model.However,the impact of temperature on heterogeneous chemical processes is considerably less.The"renoxification"of HNO3 will affect the components of the troposphere such as nitrogen oxide and ozone.

  19. Influence of chemical and materials in the rate of erosion corrosion. Modelling the cycle chemistry and materials characterization measurements on CN Cofrentes; Influencia de la quimica y materiales en la tasa de erosion corrosion. Modelizacion de la quimica del ciclo y medidas de caracterizacion de materiales en C. N. Cofrentes

    Energy Technology Data Exchange (ETDEWEB)

    Paule Ramos, A.; Sanchez-Zapata, J. D.

    2012-07-01

    The chemical cycle and the type of material are some of the factors that have great influence on the phenomenon of erosion-corrosion. The paper present the modeling of chemistry through the software cycle strategies COMSY and materials characterization measures undertaken in order to more effectively control this phenomenon in CN Cofrentes.

  20. Characterization of members to stellar kinematic groups using chemical tagging

    Science.gov (United States)

    Tabernero, H. M.

    2014-10-01

    In this thesis we have characterized more than one thousand late-type stars. For this characterization we have been making use of high resolution spectroscopy (R > 40,000) taken in different spectrographs, HERMES at the Mercator telescope in La Palma, FOCES in the 2.2m telescope at Calar Alto, the Coudé-Echelle spectrograph at 2 m-the Alfred- Jensch-Teleskop in Tautenburg, and UVES at the Very Large Telescope in La Silla. Stellar spectroscopy, in particular at high-resolution, is a modern tool that allows us to extract a lot of information of a given star. In particular, we have obtained their atmospheric parameters, namely: effective temperature (Teff), surface gravity (log g), microturbulent velocity (ξ), and iron abundance ([Fe/H], used as a metallicity proxy). An automatic code (StePar) has been developed. This code allows to derive stellar atmospheric parameters (Teff , log g, ξ, and [Fe/H]) only in a few minutes. Also, with these parameters at hand we have derived chemical abundances for 20 different chemical elements: Na, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Ba, Ce, and Nd, which offer many or at least some isolated transitions in the wavelength range of the spectra taken with these spectrographs. This work comprises two publications in Astronomy & Astrophysics. The first one is about chemical tagging applied to the Hyades SC (see Chapter 2 or Tabernero et al. 2012). The second paper is a in-depth study of the chemical composition of candidate members to the Ursa Major MG (see Chapter 3 or Tabernero et al. 2015). Additionally there is another chapter that comprises the analysis of Galactic stars within the GAIA ESO Survey stars (GES, Gilmore et al. 2012; Randich & Gilmore 2013) whose data have contributed to the publication of some release (Lanzafame et al. 2014; Smiljanic et al. 2014) and science papers (Jofre et al. 2014; Sousa et al. 2014; Spina et al. 2014a,b) that made use the survey results. The two papers included in

  1. Technology Evaluation Workshop Report for Tank Waste Chemical Characterization

    Energy Technology Data Exchange (ETDEWEB)

    Eberlein, S.J.

    1994-04-01

    A Tank Waste Chemical Characterization Technology Evaluation Workshop was held August 24--26, 1993. The workshop was intended to identify and evaluate technologies appropriate for the in situ and hot cell characterization of the chemical composition of Hanford waste tank materials. The participants were asked to identify technologies that show applicability to the needs and good prospects for deployment in the hot cell or tanks. They were also asked to identify the tasks required to pursue the development of specific technologies to deployment readiness. This report describes the findings of the workshop. Three focus areas were identified for detailed discussion: (1) elemental analysis, (2) molecular analysis, and (3) gas analysis. The technologies were restricted to those which do not require sample preparation. Attachment 1 contains the final workshop agenda and a complete list of attendees. An information package (Attachment 2) was provided to all participants in advance to provide information about the Hanford tank environment, needs, current characterization practices, potential deployment approaches, and the evaluation procedure. The participants also received a summary of potential technologies (Attachment 3). The workshop opened with a plenary session, describing the background and issues in more detail. Copies of these presentations are contained in Attachments 4, 5 and 6. This session was followed by breakout sessions in each of the three focus areas. The workshop closed with a plenary session where each focus group presented its findings. This report summarizes the findings of each of the focus groups. The evaluation criteria and information about specific technologies are tabulated at the end of each section in the report. The detailed notes from each focus group are contained in Attachments 7, 8 and 9.

  2. Nanomechanical characterization of chemical interaction between gold nanoparticles and chemical functional groups

    Science.gov (United States)

    Lee, Gyudo; Lee, Hyungbeen; Nam, Kihwan; Han, Jae-Hee; Yang, Jaemoon; Lee, Sang Woo; Yoon, Dae Sung; Eom, Kilho; Kwon, Taeyun

    2012-10-01

    We report on how to quantify the binding affinity between a nanoparticle and chemical functional group using various experimental methods such as cantilever assay, PeakForce quantitative nanomechanical property mapping, and lateral force microscopy. For the immobilization of Au nanoparticles (AuNPs) onto a microscale silicon substrate, we have considered two different chemical functional molecules of amine and catecholamine (here, dopamine was used). It is found that catecholamine-modified surface is more effective for the functionalization of AuNPs onto the surface than the amine-modified surface, which has been shown from our various experiments. The dimensionless parameter (i.e., ratio of binding affinity) introduced in this work from such experiments is useful in quantitatively depicting such binding affinity, indicating that the binding affinity and stability between AuNPs and catecholamine is approximately 1.5 times stronger than that between amine and AuNPs. Our study sheds light on the experiment-based quantitative characterization of the binding affinity between nanomaterial and chemical groups, which will eventually provide an insight into how to effectively design the functional material using chemical groups.

  3. Nanomechanical characterization of chemical interaction between gold nanoparticles and chemical functional groups.

    Science.gov (United States)

    Lee, Gyudo; Lee, Hyungbeen; Nam, Kihwan; Han, Jae-Hee; Yang, Jaemoon; Lee, Sang Woo; Yoon, Dae Sung; Eom, Kilho; Kwon, Taeyun

    2012-10-31

    We report on how to quantify the binding affinity between a nanoparticle and chemical functional group using various experimental methods such as cantilever assay, PeakForce quantitative nanomechanical property mapping, and lateral force microscopy. For the immobilization of Au nanoparticles (AuNPs) onto a microscale silicon substrate, we have considered two different chemical functional molecules of amine and catecholamine (here, dopamine was used). It is found that catecholamine-modified surface is more effective for the functionalization of AuNPs onto the surface than the amine-modified surface, which has been shown from our various experiments. The dimensionless parameter (i.e., ratio of binding affinity) introduced in this work from such experiments is useful in quantitatively depicting such binding affinity, indicating that the binding affinity and stability between AuNPs and catecholamine is approximately 1.5 times stronger than that between amine and AuNPs. Our study sheds light on the experiment-based quantitative characterization of the binding affinity between nanomaterial and chemical groups, which will eventually provide an insight into how to effectively design the functional material using chemical groups.

  4. 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...

  5. Multidimensional chemical modelling, II. Irradiated outflow walls

    CERN Document Server

    Bruderer, Simon; Doty, Steven D; van Dishoeck, Ewine F; Bourke, Tyler L

    2009-01-01

    Observations of the high-mass star forming region AFGL 2591 reveal a large abundance of CO+, a molecule known to be enhanced by far UV (FUV) and X-ray irradiation. In chemical models assuming a spherically symmetric envelope, the volume of gas irradiated by protostellar FUV radiation is very small due to the high extinction by dust. The abundance of CO+ is thus underpredicted by orders of magnitude. In a more realistic model, FUV photons can escape through an outflow region and irradiate gas at the border to the envelope. Thus, we introduce the first 2D axi-symmetric chemical model of the envelope of a high-mass star forming region to explain the CO+ observations as a prototypical FUV tracer. The model assumes an axi-symmetric power-law density structure with a cavity due to the outflow. The local FUV flux is calculated by a Monte Carlo radiative transfer code taking scattering on dust into account. A grid of precalculated chemical abundances, introduced in the first part of this series of papers, is used to ...

  6. Chemical domain of QSAR models from atom-centered fragments.

    Science.gov (United States)

    Kühne, Ralph; Ebert, Ralf-Uwe; Schüürmann, Gerrit

    2009-12-01

    A methodology to characterize the chemical domain of qualitative and quantitative structure-activity relationship (QSAR) models based on the atom-centered fragment (ACF) approach is introduced. ACFs decompose the molecule into structural pieces, with each non-hydrogen atom of the molecule acting as an ACF center. ACFs vary with respect to their size in terms of the path length covered in each bonding direction starting from a given central atom and how comprehensively the neighbor atoms (including hydrogen) are described in terms of element type and bonding environment. In addition to these different levels of ACF definitions, the ACF match mode as degree of strictness of the ACF comparison between a test compound and a given ACF pool (such as from a training set) has to be specified. Analyses of the prediction statistics of three QSAR models with their training sets as well as with external test sets and associated subsets demonstrate a clear relationship between the prediction performance and the levels of ACF definition and match mode. The findings suggest that second-order ACFs combined with a borderline match mode may serve as a generic and at the same time a mechanistically sound tool to define and evaluate the chemical domain of QSAR models. Moreover, four standard categories of the ACF-based membership to a given chemical domain (outside, borderline outside, borderline inside, inside) are introduced that provide more specific information about the expected QSAR prediction performance. As such, the ACF-based characterization of the chemical domain appears to be particularly useful for QSAR applications in the context of REACH and other regulatory schemes addressing the safety evaluation of chemical compounds.

  7. 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...... product composition changes with market conditions. Another is a hand lotion that illustrates how product quality affects the profit.(C) 2016 Elsevier Ltd. All rights reserved....

  8. Characterizing and modeling citation dynamics

    CERN Document Server

    Eom, Young-Ho; 10.1371/journal.pone.0024926

    2011-01-01

    Citation distributions are crucial for the analysis and modeling of the activity of scientists. We investigated bibliometric data of papers published in journals of the American Physical Society, searching for the type of function which best describes the observed citation distributions. We used the goodness of fit with Kolmogorov-Smirnov statistics for three classes of functions: log-normal, simple power law and shifted power law. The shifted power law turns out to be the most reliable hypothesis for all citation networks we derived, which correspond to different time spans. We find that citation dynamics is characterized by bursts, usually occurring within a few years since publication of a paper, and the burst size spans several orders of magnitude. We also investigated the microscopic mechanisms for the evolution of citation networks, by proposing a linear preferential attachment with time dependent initial attractiveness. The model successfully reproduces the empirical citation distributions and accounts...

  9. Chemical and Physical Characterization of Collapsing Low-mass Prestellar Dense Cores

    Science.gov (United States)

    Hincelin, U.; Commerçon, B.; Wakelam, V.; Hersant, F.; Guilloteau, S.; Herbst, E.

    2016-05-01

    The first hydrostatic core, also called the first Larson core, is one of the first steps in low-mass star formation as predicted by theory. With recent and future high-performance telescopes, the details of these first phases are becoming accessible, and observations may confirm theory and even present new challenges for theoreticians. In this context, from a theoretical point of view, we study the chemical and physical evolution of the collapse of prestellar cores until the formation of the first Larson core, in order to better characterize this early phase in the star formation process. We couple a state-of-the-art hydrodynamical model with full gas-grain chemistry, using different assumptions for the magnetic field strength and orientation. We extract the different components of each collapsing core (i.e., the central core, the outflow, the disk, the pseudodisk, and the envelope) to highlight their specific physical and chemical characteristics. Each component often presents a specific physical history, as well as a specific chemical evolution. From some species, the components can clearly be differentiated. The different core models can also be chemically differentiated. Our simulation suggests that some chemical species act as tracers of the different components of a collapsing prestellar dense core, and as tracers of the magnetic field characteristics of the core. From this result, we pinpoint promising key chemical species to be observed.

  10. Physico-chemical characterization of sesame oil derivatives.

    Science.gov (United States)

    Zanardi, Iacopo; Travagli, Valter; Gabbrielli, Alessandro; Chiasserini, Luisa; Bocci, Velio

    2008-09-01

    Ozone treatment of commercially available vegetable oils gives rise to the formation of chemical species that are responsible for the therapeutic properties of ozonated oil derivatives in dermatological diseases. In the last years, these products have been successfully used as a topical disinfectant in a number of serious skin affections. The medical application of empirically prepared ozonated oil has yielded striking improvements with unexpected and rapid healing, compelling us to begin a long-range study aiming first to define the main characteristics of the most common ozonated vegetable oils, about which there is usually no medical consensus because of the lack of standardization of their technological parameters. Sesame oil was selected because of its great amount of polyunsaturated acyl groups, as well as natural antioxidants. Moreover, we have determined the kinetics and optimal conditions of ozonation (e.g., ozone concentrations, time of exposure, temperature) for obtaining an ozonated oil characterized by well-established technological and physico-chemical properties, namely an accurate peroxide value determination. On the basis of the results, we have gained an understanding of the modifications of the vegetable oils during the ozonation process.

  11. Interfacial characterization and analytical applications of chemically-modified surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jianhong [Iowa State Univ., Ames, IA (United States)

    1998-02-23

    The goal of this work is to explore several new strategies and approaches to the surface modification and the microscopic characterization of interfaces in the areas mainly targeting sensor technologies that are of interest to environmental control or monitoring, and scanning probe microscopies techniques that can monitor interfacial chemical reactions in real time. Centered on the main theme, four specific topics are presented as four chapters in this dissertation following the general introduction. Chapter 1 describes the development of two immobilization schemes for covalently immobilizing fluoresceinamine at cellulose acetate and its application as a pH sensing film. Chapter 2 investigates the applicability of SFM to following the base-hydrolysis of a dithio-bis(succinimidylundecanoate) monolayer at gold in situ. Chapter 3 studies the mechanism for the accelerated rate of hydrolysis of the dithio-bis(succinimidylundecanoate) monolayer at Au(111) surface. Chapter 4 focuses on the development of an electrochemical approach to the elimination of chloride interference in Chemical Oxygen Demand (COD) analysis of waste water. The procedures, results and conclusions are described in each chapter. This report contains the introduction, references, and general conclusions. Chapters have been processed separately for inclusion on the data base. 95 refs.

  12. Physico-Chemical Characterization Of Maluku Nutmeg Oil

    Directory of Open Access Journals (Sweden)

    Ilyas Marzuki

    2014-05-01

    Full Text Available The essential oil of Banda nutmeg was extracted using hydro-distillation method to characterize their essential oil and volatile components.  Banda, Ambon, and Luhu nutmegs were chosen as sample ecotypes. Nutmeg oils were subjected to physico-chemical and GC-MC analyses.  Results indicated that nutmeg from the three ecotypes produced uncolored oils with the contents in mature seed were 11.69, 11.92, and 9.99%, respectively. Meanwhile those of immature seeds contained 13.32, 11.99, and 11.03% respectively.  Furthermore, the physico-chemical of the oil are specific gravity 0.897 to 0.909 g/ml; refraction index, 1.489 to 1.491; and optical rotation, +11.40 to +16,30.GC-MS analysis suggested that essential oils Maluku nutmegs composed of 28 to 31 components and also showed that nutmeg from Banda comprised 52.8% monoterpene hydrocarbon (MH, 21.11% oxygenated monoterpene (OM, and 18,04% aromatic compound (AC; Ambon’s 45.12% MH, 24.51% OM, and 16.97% AC; and Luhu’s 56.06% MH, 27.34% OM, and 13.62% AC.  Further analysis indicated that there were four important volatile oils fractions in nutmegs i.e. myristicin, elemicin, safrole, and eugenol. Maluku nutmeg contain 5.57 to 13.76% myristicin and 0.97 to 2.46% safrole. In conclusion, nutmeg oil shows a high stability in all physico-chemical properties.  Nutmeg from Banda ecotype has the highest content in myristicin.

  13. Thermal, chemical, and mechanical cookoff modeling

    Energy Technology Data Exchange (ETDEWEB)

    Hobbs, M.L.; Baer, M.R.; Gross, R.J.

    1994-08-01

    A Thermally Reactive, Elastic-plastic eXplosive code, TREX, has been developed to analyze coupled thermal, chemical and mechanical effects associated with cookoff simulation of confined or unconfined energetic materials. In confined systems, pressure buildup precedes thermal runaway, and unconfined energetic material expands to relieve high stress. The model was developed based on nucleation, decomposition chemistry, and elastic/plastic mechanical behavior of a material with a distribution of internal defects represented as clusters of spherical inclusions. A local force balance, with mass continuity constraints, forms the basis of the model requiring input of temperature and reacted gas fraction. This constitutive material model has been incorporated into a quasistatic mechanics code SANTOS as a material module which predicts stress history associated with a given strain history. The thermal-chemical solver XCHEM has been coupled to SANTOS to provide temperature and reacted gas fraction. Predicted spatial history variables include temperature, chemical species, solid/gas pressure, solid/gas density, local yield stress, and gas volume fraction. One-Dimensional Time to explosion (ODTX) experiments for TATB and PBX 9404 (HMX and NC) are simulated using global multistep kinetic mechanisms and the reactive elastic-plastic constitutive model. Pressure explosions, rather than thermal runaway, result in modeling slow cookoff experiments of confined conventional energetic materials such as TATB. For PBX 9404, pressure explosions also occur at fast cookoff conditions because of low temperature reactions of nitrocellulose resulting in substantial pressurization. A demonstrative calculation is also presented for reactive heat flow in a hollow, propellant-filled, stainless steel cylinder, representing a rocket motor. This example simulation show

  14. Chemical characterization of tomato juice fermented with bifidobacteria.

    Science.gov (United States)

    Koh, Jong-Ho; Kim, Youngshik; Oh, Jun-Hyun

    2010-06-01

    The objective of this research was to characterize the chemical properties of tomato juice fermented with bifidobacterial species. Tomato juice was prepared from fresh tomatoes and heated at 100 degrees C prior to fermentation. Bifidobacterium breve, Bifidobacterium longum, and Bifidobacterium infantis were inoculated in tomato juice and kept at 35 to 37 degrees C for up to 6 h. Fructooligosaccharide (FOS) was added to tomato juice prior to fermentation. The analyses for brix, total titratable acidity (TTA), pH, color, and lycopene content were conducted to characterize tomato juices fermented with bifidobacterial species. Heat treatment of tomato juice did not cause any significant changes in brix, pH, and TTA. Only the redness of tomato juice was significantly increased, as the heating time increased to 30 min. The tomato juices fermented with B. breve and B. longum exhibited significant decreases in pH (3.51 and 3.80, respectively) and significant increases in TTA (13.50 and 12.50, respectively) (P tomato juice. The addition of FOS further improved the fermentation of tomato juice by bifidobacterial species. The lycopene contents of tomato juice were significantly increased from 88 to 113 microg/g by heat treatment at 100 degrees C (P < 0.05), however did not exhibit any significant change after fermentation with bifidobacterial species.

  15. Physical and chemical characterization of asphalt (bitumen) paving exposures.

    Science.gov (United States)

    Herrick, Robert F; McClean, Michael D; Meeker, John D; Zwack, Leonard; Hanley, Kevin

    2007-01-01

    The purpose of this research was to characterize the physical and chemical properties of asphalt (bitumen) fume and vapor in hot mix asphalt roadway paving operations. Area and personal air samples were taken using real-time equipment and extractive sampling and analytical methods to determine worker asphalt exposure, as well as to characterize the properties of the particulate and vapor phase components. Analysis of personal inhalation and dermal samples by gas chromatography/mass spectroscopy showed that the polycyclic aromatic hydrocarbon profile is dominated by compounds with molecular weights below 228, and that substituted and heterocyclic polycyclic aromatic hydrocarbons comprised approximately 71% of the detectable mass concentration (vapor and particulate combined). Principal components analysis shows that the polycyclic aromatic hydrocarbons with molecular weights greater than 190 are the driving force behind the polycyclic aromatic compound exposures measured for the dermal and particulate phases; there was no clear trend for the vapor phase Most of the aerosol particles are fine (mass median aerodynamic diameter 1.02 microm; count median diameter 0.24 microm).

  16. Characterization of Physically and Chemically Separated Athabasca Asphaltenes Using Small-Angle X-ray Scattering

    Energy Technology Data Exchange (ETDEWEB)

    Amundaraín Hurtado, Jesús Leonardo; Chodakowski, Martin; Long, Bingwen; Shaw, John M. (Alberta)

    2012-02-07

    Athabasca asphaltenes were characterized using small-angle X-ray scattering (SAXS). Two methods were used to separate asphaltenes from the Athabasca bitumen: namely, chemical separation by precipitation with n-pentane and physical separation by nanofiltration using a zirconia membrane with a 20 nm average pore size. The permeate and chemically separated samples were diluted in 1-methylnaphtalene and n-dodecane prior to SAXS measurements. The temperature and asphaltene concentration ranges were 50-310 C and 1-10.4 wt %, respectively. Model-independent analysis of SAXS data provided the radius of gyration and the scattering coefficients. Model-dependent fits provided size distributions for asphaltenes assuming that they are dense and spherical. Model-independent analysis for physically and chemically separated asphaltenes showed significant differences in nominal size and structure, and the temperature dependence of structural properties. The results challenge the merits of using chemically separated asphaltene properties as a basis for asphaltene property prediction in hydrocarbon resources. While the residuals for model-dependent fits are small, the results are inconsistent with the structural parameters obtained from model-independent analysis.

  17. Chemical and mineralogical characterizations of a copper converter slag

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A copper converter slag was examined chemically and mineralogically to determine its existing phases, in particular those containing Co and Cu. The slag consists predominantly of fayalite and magnetite, together with some glass,chalcocite, and metallic copper. Copper is entrapped in the slag mostly as chalcocite and metallic copper, as well as trace copper oxide. There was no indication of any independent Co mineral in the slag, but Co was found to be enriched in fayalite and megnetite as solid solution, although Co was detected in all the phases of the slag by SEM-EDX (scanning electron microscopy equipped with model EDAX-9100 energy dispersive spectrometer) and WDS (model WDX-2A X-ray wave-length dispersive spectrometer).

  18. Chemically amplified resist modeling in OPC

    Science.gov (United States)

    Zheng, Xin; Huang, Jason; Kuo, Fred; Kazarian, Aram; Chin, Fook; Fan, Yongfa

    2009-03-01

    The mechanism of chemically amplified resist plays a critical role in the modeling of the latent image. To achieve a practical model which can fit into the time frame of OPC, some simplifications and assumptions have to be made. We introduced regression kernels that take into account best exposure focus difference between isotropic pitch, dense, and line end features for the evaluation of image intensity. It compares the image intensity (signal) over small changes above and/or below the regressed "nominal" image position, which in principle corresponds to evaluating the intensity signal at various depths of a fixed resist profile thus can also be regressed for optimization during model development. Our calibration has shown that the model brought a great improvement in prediction for difficult structures such as dense features at or near the optical resolution limit and 2-dimensional features, which are the limiter of the overall model fitting accuracy for 45nm node and below. By replacing other existing techniques, total number of output kernels used for OPC operation is actually reduced with improvement of model accuracy. This model is proven to be a very effective yet accurate addition to the current OPC technology.

  19. Characterization and Modeling of Inductors.

    Science.gov (United States)

    Yeh, Long-Ching

    This dissertation presents the modeling and characterization of inductors wound on a ferrite core, an amorphous alloy (Metglas('(REGTM))) core, a permalloy 4 mil tape wound core and three permalloy 1 mil tape wound cores with different kinds of heat treatment, and an MPP core. Many kinds of measurements have been made including normal inductance measurements, incremental inductance measurements, inductance quality factor measurements, effective series resistance measurements, hysteresis loop observations and measurements of waveform distortion. All the materials studied were found to have certain common features: the normal inductance increases as signal amplitude increases but eventually passes through a maximum value. Incremental inductance, on the other hand, is independent of direct current below a critical value and then decreases for larger values of current. The critical d-c field for incremental inductance was found to have the same value as the peak a-c field at which there is a change of the rate of increase of normal inductance. Both critical fields may be attributed to the same physical process, the onset of irreversible motion of domain walls. This new finding, for the first time, relates normal inductance and incremental inductance measurements. A new mathematical model for inductors is worked out using a computer curve-fitting program to describe the inductance and equivalent series resistance measured with a-c signal levels ranging from low to high amplitude. The model, which may be used to calculate the quality factor and the power loss of inductors, also explains Legg's equation in an extended form. The voltage waveform of an inductor was found to be somewhat distorted even when the applied current is a pure sinusoid. The measured distortion was less than is predicted by a new "instantaneous" model of permeability but was in reasonable agreement with a domain-state interpretation of the Rayleigh model. Other findings include a critique and

  20. Characterizing and modeling citation dynamics.

    Directory of Open Access Journals (Sweden)

    Young-Ho Eom

    Full Text Available Citation distributions are crucial for the analysis and modeling of the activity of scientists. We investigated bibliometric data of papers published in journals of the American Physical Society, searching for the type of function which best describes the observed citation distributions. We used the goodness of fit with Kolmogorov-Smirnov statistics for three classes of functions: log-normal, simple power law and shifted power law. The shifted power law turns out to be the most reliable hypothesis for all citation networks we derived, which correspond to different time spans. We find that citation dynamics is characterized by bursts, usually occurring within a few years since publication of a paper, and the burst size spans several orders of magnitude. We also investigated the microscopic mechanisms for the evolution of citation networks, by proposing a linear preferential attachment with time dependent initial attractiveness. The model successfully reproduces the empirical citation distributions and accounts for the presence of citation bursts as well.

  1. 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.

  2. Chemical modeling of water deuteration in IRAS16293-2422

    CERN Document Server

    Wakelam, V; Aikawa, Y; Coutens, A; Bottinelli, S; Caux, E

    2014-01-01

    IRAS 16293-2422 is a well studied low-mass protostar characterized by a strong level of deuterium fractionation. In the line of sight of the protostellar envelope, an additional absorption layer, rich in singly and doubly deuterated water has been discovered by a detailed multiline analysis of HDO. To model the chemistry in this source, the gas-grain chemical code Nautilus has been used with an extended deuterium network. For the protostellar envelope, we solve the chemical reaction network in infalling fluid parcels in a protostellar core model. For the foreground cloud, we explored several physical conditions (density, cosmic ionization rate, C/O ratio). The main results of the paper are that gas-phase abundances of H2O, HDO and D2O observed in the inner regions of IRAS16293-2422 are lower than those predicted by a 1D dynamical/chemical (hot corino) model in which the ices are fully evaporated. The abundance in the outer part of the envelope present chaotic profiles due to adsorption/evaporation competition...

  3. 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.

  4. Characterization of biomass burning particles: chemical composition and processing

    Science.gov (United States)

    Hudson, P. K.; Murphy, D. M.; Cziczo, D. J.; Thomson, D. S.; Degouw, J.; Warneke, C.

    2003-12-01

    During the Intercontinental Transport and Chemical Transformation (ITCT) mission in April and May of 2002, a forest fire plume was intercepted over Utah on May 19. Gas phase species acetonitrile (CH3CN) (a biomass burning tracer) and carbon monoxide (CO) measured greater than five fold enhancements over background concentrations during this plume crossing. In the 100 sec plume crossing, the Particle Analysis by Laser Mass Spectrometry (PALMS) instrument acquired 202 positive mass spectra of biomass burning particles. Many of these particles contained potassium in addition to organics, carbon, and NO+ (which is a signature for any nitrogen containing compound such as ammonium or nitrate). From characterization of the particle mass spectra obtained during the plume crossing, a qualitative signature has been determined for identifying biomass burning particles. By applying this analysis to the entire ITCT mission, several transport events of smoke plumes have been identified and were confirmed by gas phase measurements. Additional species, such as sulfate, found in the mass spectra of the transported particles indicated processing or aging of the biomass burning particles that had taken place. The analysis has been extended to other field missions (Crystal-Face, ACCENT, and WAM) to identify biomass burning particles without the added benefit of gas phase measurements.

  5. Chemical and Biological Characterization of Oleanane Triterpenoids from Soy

    Directory of Open Access Journals (Sweden)

    David G. Popovich

    2009-08-01

    Full Text Available Soyasaponins are a group of complex and structural diverse oleanane triterpenoids found in soy (Glycine max and other legumes. They are primarily classified into two main groups − group A and B − based on the attachment of sugar moieties at positions C-3 and C-22 of the ring structures. Group A soyasaponins are bidesmosidic, while group B soyasaponins are monodesmosidic. Group B soyasaponins are further classified into two subcategories known as 2,3-dihydro-2,5-dihydroxy-6 -methyl-4H-pyran-4-one (DDMP and non-DDMP conjugated molecules. The preparation and purification of soyasaponin molecules is complicated by the presence of bioactive soy isoflavones, which often overlap with soyasaponin in polarity and must removed from extracts before biological assessment. Soyasaponin extracts, aglycones of group A and B and individual group B soyasaponins such as soyasaponin I have been reported to posses specific bioactive properties, such as in vitro anti-cancer properties by modulating the cell cycle and inducing apoptosis. The isolation, chemical characterization and detection strategies by HPLC and HPLC-MS are reviewed, along with the reported bioactive effects of soyasaponin extracts and individual molecules in cultured cancer cell experiments.

  6. Chemical and biological characterization of sclerosin, an antifungal lipopeptide.

    Science.gov (United States)

    Berry, Chrystal L; Brassinga, Ann Karen C; Donald, Lynda J; Fernando, W G Dilantha; Loewen, Peter C; de Kievit, Teresa R

    2012-08-01

    Pseudomonas sp. strain DF41 produces a lipopeptide, called sclerosin that inhibits the fungal pathogen Sclerotinia sclerotiorum . The aim of the current study was to deduce the chemical structure of this lipopeptide and further characterize its bioactivity. Mass spectrometry analysis determined the structure of sclerosin to be CH(3)-(CH(2))(6)-CH(OH)-CH(2)-CO-Dhb-Pro-Ala-Leu/Ile-Ala-Val-Val-Dhb-Thr-Val-Leu/Ile-Dhp-Ala-Ala-Ala-Val-Dhb-Dhb-Ala-Dab-Ser-Val-OH, similar to corpeptins A and B of the tolaasin group, differing by only 3 amino acids in the peptide chain. Subjecting sclerosin to various ring opening procedures revealed no new ions, suggesting that this molecule is linear. As such, sclerosin represents a new member of the tolaasin lipopeptide group. Incubation of S. sclerotinia ascospores and sclerotia in the presence of sclerosin inhibited the germination of both cell types. Sclerosin also exhibited antimicrobial activity against Bacillus species. Conversely, this lipopeptide demonstrated no zoosporicidal activity against the oomycete pathogen Phytophthora infestans . Next, we assessed the effect of DF41 and a lipopeptide-deficient mutant on the growth and development of Caenorhabditis elegans larvae. We discovered that sclerosin did not protect DF41 from ingestion by and degradation in the C. elegans digestive tract. However, another metabolite produced by this bacterium appeared to shorten the life-span of the nematode compared to C. elegans growing on Escherichia coli OP50.

  7. The chemical characterization of the gene: vicissitudes of evidential assessment.

    Science.gov (United States)

    Stegenga, Jacob

    2011-01-01

    The chemical characterization of the substance responsible for the phenomenon of "transformation" of pneumococci was presented in the now famous 1944 paper by Avery, MacLeod, and McCarty. Reception of this work was mixed. Although interpreting their results as evidence that deoxyribonucleic acid (DNA) is the molecule responsible for genetic changes was, at the time, controversial, this paper has been retrospectively celebrated as providing such evidence. The mixed and changing assessment of the evidence presented in the paper was due to the work's interpretive flexibility--the evidence was interpreted in various ways, and such interpretations were justified given the neophytic state of molecular biology and methodological limitations of Avery's transformation studies. I argue that the changing context in which the evidence presented by Avery's group was interpreted partly explains the vicissitudes of the assessments of the evidence. Two less compelling explanations of the reception are a myth-making account and an appeal to the wartime historical context of its publication.

  8. Chemical surface modification of porous silicon with palladium and characterizations

    Energy Technology Data Exchange (ETDEWEB)

    Kanungo, J.; Maji, S.; Saha, H. [IC Design and Fabrication Centre, Department of Electronics and Telecommunication Engineering, Jadavpur University, Kolkata 700032 (India); Basu, S., E-mail: sukumar_basu@yahoo.co.u [IC Design and Fabrication Centre, Department of Electronics and Telecommunication Engineering, Jadavpur University, Kolkata 700032 (India)

    2010-03-15

    Porous silicon (PS) was formed on p-type crystalline silicon of (1 0 0) orientation and 2-5 OMEGA cm resistivity by the electrochemical anodization method using HF and ethanol as the electrolyte. Adjusting the current density and the HF concentration in the electrolyte the porosity of the samples were varied from 40% to 60%. The porous silicon surface was modified with PdCl{sub 2} solution by a low cost chemical method. Both the unmodified and the modified PS were thoroughly characterized by the EDAX analysis, the digital X-ray image mapping and the XPS study. Electrical characteristics were performed by the I-V measurements for both the lateral and the sandwich structures using Al metal contact. The I-V characteristics of the modified PS for all the porosity were more reproducible compared to the unmodified PS surfaces. It was further observed that the conductivity increased with the increasing porosity for the Pd-modified surfaces whereas it decreased for the unmodified PS.

  9. Crystal chemical characterization of mullite-type aluminum borate compounds

    Science.gov (United States)

    Hoffmann, K.; Hooper, T. J. N.; Zhao, H.; Kolb, U.; Murshed, M. M.; Fischer, M.; Lührs, H.; Nénert, G.; Kudějová, P.; Senyshyn, A.; Schneider, H.; Hanna, J. V.; Gesing, Th. M.; Fischer, R. X.

    2017-03-01

    Al-rich aluminum borates were prepared by different synthesis routes using various Al/B ratios, characterized by diffraction methods, spectroscopy and prompt gamma activation analysis. The 11B NMR data show a small amount of BO4 species in all samples. The chemical analysis indicates a trend in the Al/B ratio instead of a fixed composition. Both methods indicate a solid solution Al5-xB1+xO9 where Al is substituted by B in the range of 1-3%. The structure of B-rich Al4B2O9 (C2/m, a=1488 pm, b=553 pm, c=1502 pm, ß=90.6°), was re-investigated by electron diffraction methods, showing that structural details vary within a crystallite. In most of the domains the atoms are orderly distributed, showing no signal for the postulated channel oxygen atom O5. The absence of O5 is supported by density functional theory calculations. Other domains show a probable disordered configuration of O5 and O10, indicated by diffuse scattering along the b direction.

  10. Synthesis and Characterization of Chemically Etched Nanostructured Silicon

    KAUST Repository

    Mughal, Asad Jahangir

    2012-05-01

    Silicon is an essential element in today’s modern world. Nanostructured Si is a more recently studied variant, which has currently garnered much attention. When its spatial dimensions are confined below a certain limit, its optical properties change dramatically. It transforms from an indirect bandgap material that does not absorb or emit light efficiently into one which can emit visible light at room temperatures. Although much work has been conducted in understanding the properties of nanostructured Si, in particular porous Si surfaces, a clear understanding of the origin of photoluminescence has not yet been produced. Typical synthesis approaches used to produce nanostructured Si, in particular porous Si and nanocrystalline Si have involved complex preparations used at high temperatures, pressures, or currents. The purpose of this thesis is to develop an easier synthesis approach to produce nanostructured Si as well as arrive at a clearer understanding of the origin of photoluminescence in these systems. We used a simple chemical etching technique followed by sonication to produce nanostructured Si suspensions. The etching process involved producing pores on the surface of a Si substrate in a solution containing hydrofluoric acid and an oxidant. Nanocrystalline Si as well as nanoscale amorphous porous Si suspensions were successfully synthesized using this process. We probed into the phase, composition, and origin of photoluminescence in these materials, through the use of several characterization techniques. TEM and SEM were used to determine morphology and phase. FT-IR and XPS were employed to study chemical compositions, and steady state and time resolved optical spectroscopy techniques were applied to resolve their photoluminescent properties. Our work has revealed that the type of oxidant utilized during etching had a significant impact on the final product. When using nitric acid as the oxidant, we formed nanocrystalline Si suspensions composed of

  11. 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

  12. The Impact of Modeling Assumptions in Galactic Chemical Evolution Models

    CERN Document Server

    Côté, Benoit; Ritter, Christian; Herwig, Falk; Venn, Kim A

    2016-01-01

    We use the OMEGA galactic chemical evolution code to investigate how the assumptions used for the treatment of galactic inflows and outflows impact numerical predictions. The goal is to determine how our capacity to reproduce the chemical evolution trends of a galaxy is affected by the choice of implementation used to include those physical processes. In pursuit of this goal, we experiment with three different prescriptions for galactic inflows and outflows and use OMEGA within a Markov Chain Monte Carlo code to recover the set of input parameters that best reproduces the chemical evolution of nine elements in the dwarf spheroidal galaxy Sculptor. Despite their different degrees of intended physical realism, we found that all three prescriptions can reproduce in an almost identical way the stellar abundance trends observed in Sculptor. While the three models have the same capacity to fit the data, the best values recovered for the parameters controlling the number of Type Ia supernovae and the strength of gal...

  13. A kinetic model for chemical neurotransmission

    Science.gov (United States)

    Ramirez-Santiago, Guillermo; Martinez-Valencia, Alejandro; Fernandez de Miguel, Francisco

    Recent experimental observations in presynaptic terminals at the neuromuscular junction indicate that there are stereotyped patterns of cooperativeness in the fusion of adjacent vesicles. That is, a vesicle in hemifusion process appears on the side of a fused vesicle and which is followed by another vesicle in a priming state while the next one is in a docking state. In this talk we present a kinetic model for this morphological pattern in which each vesicle state previous to the exocytosis is represented by a kinetic state. This chain states kinetic model can be analyzed by means of a Master equation whose solution is simulated with the stochastic Gillespie algorithm. With this approach we have reproduced the responses to the basal release in the absence of stimulation evoked by the electrical activity and the phenomena of facilitation and depression of neuromuscular synapses. This model offers new perspectives to understand the underlying phenomena in chemical neurotransmission based on molecular interactions that result in the cooperativity between vesicles during neurotransmitter release. DGAPA Grants IN118410 and IN200914 and Conacyt Grant 130031.

  14. Chemical Processing and Characterization of Fiber Reinforced Nanocomposite Silica Materials

    Science.gov (United States)

    Burnett, Steven Shannon

    Ultrasound techniques, acoustic and electroacoustic spectroscopy, are used to investigate and characterize concentrated fluid phase nanocomposites. In particular, the data obtained from ultrasound methods are used as tools to improve the understanding of the fundamental process chemistry of concentrated, multicomponent, nanomaterial dispersions. Silicon nitride nanofibers embedded in silica are particularly interesting for lightweight nanocomposites, because silicon nitride is isostructural to carbon nitride, a super hard material. However, the major challenge with processing these composites is retarding particle-particle aggregation, to maintain highly dispersed systems. Therefore, a systematic approach was developed to evaluate the affect of process parameters on particle-particle aggregation, and improving the chemical kinetics for gelation. From the acoustic analysis of the nanofibers, this thesis was able to deduce that changes in aspect ratio affects the ultrasound propagation. In particular, higher aspect ratio fibers attenuate the ultrasound wave greater than lower aspect fibers of the same material. Furthermore, our results confirm that changes in attenuation depend on the hydrodynamical interactions between particles, the aspect ratio, and the morphology of the dispersant. The results indicate that the attenuation is greater for fumed silica due to its elastic nature and its size, when compared to silica Ludox. Namely, the larger the size, the greater the attenuation. This attenuation is mostly the result of scattering loss in the higher frequency range. In addition, the silica nanofibers exhibit greater attenuation than their nanoparticle counterparts because of their aspect ratio influences their interaction with the ultrasound wave. In addition, this study observed how 3M NH 4 Cl's acoustic properties changes during the gelation process, and during that change, the frequency dependency deviates from the expected squared of the frequency, until the

  15. 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.

  16. 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.

  17. Chemical leasing business models: a contribution to the effective risk management of chemical substances.

    Science.gov (United States)

    Ohl, Cornelia; Moser, Frank

    2007-08-01

    Chemicals indisputably contribute greatly to the well-being of modern societies. Apart from such benefits, however, chemicals often pose serious threats to human health and the environment when improperly handled. Therefore, the European Commission has proposed a regulatory framework for the Registration, Evaluation and Authorization of Chemicals (REACH) that requires companies using chemicals to gather pertinent information on the properties of these substances. In this article, we argue that the crucial aspect of this information management may be the honesty and accuracy of the transfer of relevant knowledge from the producer of a chemical to its user. This may be particularly true if the application of potentially hazardous chemicals is not part of the user's core competency. Against this background, we maintain that the traditional sales concept provides no incentives for transferring this knowledge. The reason is that increased user knowledge of a chemical's properties may raise the efficiency of its application. That is, excessive and unnecessary usage will be eliminated. This, in turn, would lower the amount of chemicals sold and in competitive markets directly decrease profits of the producer. Through the introduction of chemical leasing business models, we attempt to present a strategy to overcome the incentive structure of classical sales models, which is counterproductive for the transfer of knowledge. By introducing two models (a Model A that differs least and a Model B that differs most from traditional sales concepts), we demonstrate that chemical leasing business models are capable of accomplishing the goal of Registration, Evaluation and Authorization of Chemicals: to effectively manage the risk of chemicals by reducing the total quantity of chemicals used, either by a transfer of applicable knowledge from the lessor to the lessee (Model A) or by efficient application of the chemical by the lessor him/herself (Model B).

  18. Modelling and characterization of primary settlers in view of whole plant and resource recovery modelling.

    Science.gov (United States)

    Bachis, Giulia; Maruéjouls, Thibaud; Tik, Sovanna; Amerlinck, Youri; Melcer, Henryk; Nopens, Ingmar; Lessard, Paul; Vanrolleghem, Peter A

    2015-01-01

    Characterization and modelling of primary settlers have been neglected pretty much to date. However, whole plant and resource recovery modelling requires primary settler model development, as current models lack detail in describing the dynamics and the diversity of the removal process for different particulate fractions. This paper focuses on the improved modelling and experimental characterization of primary settlers. First, a new modelling concept based on particle settling velocity distribution is proposed which is then applied for the development of an improved primary settler model as well as for its characterization under addition of chemicals (chemically enhanced primary treatment, CEPT). This model is compared to two existing simple primary settler models (Otterpohl and Freund; Lessard and Beck), showing to be better than the first one and statistically comparable to the second one, but with easier calibration thanks to the ease with which wastewater characteristics can be translated into model parameters. Second, the changes in the activated sludge model (ASM)-based chemical oxygen demand fractionation between inlet and outlet induced by primary settling is investigated, showing that typical wastewater fractions are modified by primary treatment. As they clearly impact the downstream processes, both model improvements demonstrate the need for more detailed primary settler models in view of whole plant modelling.

  19. The Impact of Modeling Assumptions in Galactic Chemical Evolution Models

    Science.gov (United States)

    Côté, Benoit; O’Shea, Brian W.; Ritter, Christian; Herwig, Falk; Venn, Kim A.

    2017-02-01

    We use the OMEGA galactic chemical evolution code to investigate how the assumptions used for the treatment of galactic inflows and outflows impact numerical predictions. The goal is to determine how our capacity to reproduce the chemical evolution trends of a galaxy is affected by the choice of implementation used to include those physical processes. In pursuit of this goal, we experiment with three different prescriptions for galactic inflows and outflows and use OMEGA within a Markov Chain Monte Carlo code to recover the set of input parameters that best reproduces the chemical evolution of nine elements in the dwarf spheroidal galaxy Sculptor. This provides a consistent framework for comparing the best-fit solutions generated by our different models. Despite their different degrees of intended physical realism, we found that all three prescriptions can reproduce in an almost identical way the stellar abundance trends observed in Sculptor. This result supports the similar conclusions originally claimed by Romano & Starkenburg for Sculptor. While the three models have the same capacity to fit the data, the best values recovered for the parameters controlling the number of SNe Ia and the strength of galactic outflows, are substantially different and in fact mutually exclusive from one model to another. For the purpose of understanding how a galaxy evolves, we conclude that only reproducing the evolution of a limited number of elements is insufficient and can lead to misleading conclusions. More elements or additional constraints such as the Galaxy’s star-formation efficiency and the gas fraction are needed in order to break the degeneracy between the different modeling assumptions. Our results show that the successes and failures of chemical evolution models are predominantly driven by the input stellar yields, rather than by the complexity of the Galaxy model itself. Simple models such as OMEGA are therefore sufficient to test and validate stellar yields. OMEGA

  20. In situ models, physico-chemical aspects.

    Science.gov (United States)

    ten Cate, J M

    1994-07-01

    In situ (intra-oral) caries models are used for two purposes. First, they provide information about oral physiological processes. Such information helps to detail our knowledge of the oral ecosystem and to verify conclusions from in vitro experiments. Second, in situ models are utilized to test preventive agents in the phase between laboratory testing and clinical trials. Most investigations involving enamel inserts have been aimed at testing new dentifrices. The experimental designs of such studies usually do not allow one to draw conclusions on physico-chemical processes, e.g., because of single point measurements. Studies of model parameters (lesion type, lesion severity, and de/remineralization in time) constitute only a minority of the research reports. The most striking observation obtained with in situ models has been the significant differences in de/remineralization observed among individuals and, more importantly, within one individual during different time periods and between different sites in the same mouth (for review, see ten Cate et al., 1992). Regardless of this, some general findings can be inferred: During in situ demineralization, up to 62 vol% microns/day may be removed from enamel. For dentin specimens, this value may be as high as 89 vol% microns/day. For remineralization, during fluoride dentifrice treatment, a median deposition rate of 0.7%/day (for lesions with integrated mineral loss values between 2000 and 4000 vol% microns) is found. The rate of deposition seems to be correlated with the extent of the pre-formed lesion. This suggests that the number of sites (crystallite surface) available for calcium phosphate precipitation is an important parameter.(ABSTRACT TRUNCATED AT 250 WORDS)

  1. A microfabricated nanocalorimeter: design, characterization, and chemical calibration.

    Science.gov (United States)

    Xu, Junkai; Reiserer, Ron; Tellinghuisen, Joel; Wikswo, John P; Baudenbacher, Franz J

    2008-04-15

    A microfabricated titration calorimeter having nanowatt sensitivity is presented. The device is achieved by modifying a commercial, suspended-membrane, thin-film thermopile infrared sensor. Chemical reactions are studied by placing a 50.0 nL droplet of one reagent directly on the sensor and injecting nanoliter droplets of a second reagent through a micropipette by means of a pressure-driven droplet injector with 1% reliability in volume delivery. External thermal noise is minimized by a two-layer thermal shielding system. Evaporation is prevented by positioning the micropipette through a tiny hole in a cover glass, sealed by a drop of oil. The device is calibrated using two acid-base reactions: H2SO4 + HEPES buffer, and NaOH + HCl. The measured power sensitivity is 2.90(4) V/W, giving a detection limit of 22 nW. The 1/e time constant for a single injection is 1.1 s. The day-to-day power sensitivity is reproducible to approximately 2%. A computational model of the sensor reproduces the power sensitivity within 10% and the time constant within 20%. For a 50 nL sample and 0.8-1.5 nL titrant injection volumes, the heat uncertainty of 44 nJ corresponds to a 3sigma detection limit of 132 nJ, or the binding energy associated with 2.9 pM of IgG-protein A complex.

  2. Chemical Kinetic Modeling of Biofuel Combustion

    Science.gov (United States)

    Sarathy, Subram Maniam

    Bioalcohols, such as bioethanol and biobutanol, are suitable replacements for gasoline, while biodiesel can replace petroleum diesel. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This study's contribution is experimentally validated chemical kinetic combustion mechanisms for biobutanol and biodiesel. Fundamental combustion data and chemical kinetic mechanisms are presented and discussed to improve our understanding of biofuel combustion. The net environmental impact of biobutanol (i.e., n-butanol) has not been studied extensively, so this study first assesses the sustainability of n-butanol derived from corn. The results indicate that technical advances in fuel production are required before commercializing biobutanol. The primary contribution of this research is new experimental data and a novel chemical kinetic mechanism for n-butanol combustion. The results indicate that under the given experimental conditions, n-butanol is consumed primarily via abstraction of hydrogen atoms to produce fuel radical molecules, which subsequently decompose to smaller hydrocarbon and oxygenated species. The hydroxyl moiety in n-butanol results in the direct production of the oxygenated species such as butanal, acetaldehyde, and formaldehyde. The formation of these compounds sequesters carbon from forming soot precursors, but they may introduce other adverse environmental and health effects. Biodiesel is a mixture of long chain fatty acid methyl esters derived from fats and oils. This research study presents high quality experimental data for one large fatty acid methyl ester, methyl decanoate, and models its combustion using an improved skeletal mechanism. The results indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which ultimately lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular

  3. Modeling Complex Chemical Systems: Problems and Solutions

    Science.gov (United States)

    van Dijk, Jan

    2016-09-01

    Non-equilibrium plasmas in complex gas mixtures are at the heart of numerous contemporary technologies. They typically contain dozens to hundreds of species, involved in hundreds to thousands of reactions. Chemists and physicists have always been interested in what are now called chemical reduction techniques (CRT's). The idea of such CRT's is that they reduce the number of species that need to be considered explicitly without compromising the validity of the model. This is usually achieved on the basis of an analysis of the reaction time scales of the system under study, which identifies species that are in partial equilibrium after a given time span. The first such CRT that has been widely used in plasma physics was developed in the 1960's and resulted in the concept of effective ionization and recombination rates. It was later generalized to systems in which multiple levels are effected by transport. In recent years there has been a renewed interest in tools for chemical reduction and reaction pathway analysis. An example of the latter is the PumpKin tool. Another trend is that techniques that have previously been developed in other fields of science are adapted as to be able to handle the plasma state of matter. Examples are the Intrinsic Low Dimension Manifold (ILDM) method and its derivatives, which originate from combustion engineering, and the general-purpose Principle Component Analysis (PCA) technique. In this contribution we will provide an overview of the most common reduction techniques, then critically assess the pros and cons of the methods that have gained most popularity in recent years. Examples will be provided for plasmas in argon and carbon dioxide.

  4. Synthesis and characterization of carbon nanofilms for chemical sensing

    Science.gov (United States)

    Kumar, Vivek

    disordered graphite. This evolution is confirmed by Raman spectroscopy and electrical measurements. The carbon nanofilms grown on diamond and deposited on quartz both show similar exponential dependence of their conductance on temperature, which is essentially different from the usual behavior of the thermally activated conduction and the conduction due to variable range hopping of charge carriers. The observed exponential dependence of conductance is explained by a model based on the thermally vibrating energy barriers. The as-grown nanofilms on diamond surface show a negative response (decrease in conductance) to the vapors of acetone, toluene and hexane, and a positive response (increase in conductance) to the water vapor. Sensitivity (relative change in conductance) to toluene is greater than to water, acetone, and hexane, in that order. Plasma exposure alters the sensitivity to positive for all the organic vapors. Overall, an increase in sensitivity is observed with the plasma exposure time. For acetone and water, an increased exponential dependence on vapor concentration is also observed. The exposure to oxygen plasma renders the carbon films on diamond selectively sensitive to acetone and water vapors. The hydrogen plasma exposure makes the films selectively sensitive to toluene vapor. It is found that the carbon nanofilms on quartz have p-type conductivity, as indicated by the opposite response to NO2 and NH3 analytes. NO2, a known electron acceptor, increases the conductance. NH3, a known electron donor, decreases the conductance. The phenomenological description of the chemical sensitivity of the carbon nanofilms σ = β/τ is proposed as a function of two main parameters: the time constant τ and the maximum relative change in conductance β. τ and β are described as the parameters related to the surface and bulk material properties of the films, respectively.

  5. Optical and Chemical Characterization of Polyimide in a GEO-like Environment

    Science.gov (United States)

    Engelhart, D.; Plis, E.; Ferguson, D.; Cooper, R.; Hoffmann, R.

    2016-09-01

    Ground- and space-based optical observations of space objects rely on knowledge about how spacecraft materials interact with light. However, this is not a static property. Each material's optical fingerprint changes continuously throughout a spacecraft's orbital lifetime. These changes in optical signature occur because energetic particles break bonds within a material and new bonds subsequently form. The newly formed bonds can be identical to the original bonds or different, resulting in a new material. The chemical bonds comprising the material dictate which wavelengths of light are absorbed. Understanding the processes of material damage and recovery individually will allow development of a predictive model for materials' optical properties as a function of exposure to the space environment. In order to characterize the properties, we have exposed samples of polyimide to high energy electrons comparable to those found in a geostationary earth orbit in order to simulate damage on orbit. The resultant changes in the material's optical fingerprint were then characterized in the wavelength range of 0.2 to 25 microns. The chemical modifications to the material that result in these optical changes have also been identified. After initial electron-induced damage, the rate and mechanism of material recovery have been monitored and found to be extremely sensitive to the exposure of the damaged material to air. The implications of that fact and experimental progress toward complete in vacuo characterization will be discussed.

  6. Physical and chemical characterization of residential oil boiler emissions.

    Science.gov (United States)

    Hays, Michael D; Beck, Lee; Barfield, Pamela; Lavrich, Richard J; Dong, Yuanji; Vander Wal, Randy L

    2008-04-01

    The toxicity of emissions from the combustion of home heating oil coupled with the regional proximity and seasonal use of residential oil boilers (ROB) is an important public health concern. Yet scant physical and chemical information about the emissions from this source is available for climate and air quality modeling and for improving our understanding of aerosol-related human health effects. The gas- and particle-phase emissions from an active ROB firing distillate fuel oil (commonly known as diesel fuel) were evaluated to address this deficiency. Ion chromatography of impactor samples showed that the ultrafine ROB aerosol emissions were approximately 45% (w/w) sulfate. Gas chromatography-mass spectrometry detected various n-alkanes at trace levels, sometimes in accumulation mode particles, and out of phase with the size distributions of aerosol mass and sulfate. The carbonaceous matter in the ROB aerosol was primarily light-adsorbing elemental carbon. Gas chromatography-atomic emission spectroscopy measured a previously unrecognized organosulfur compound group in the ROB aerosol emissions. High-resolution transmission electron microscopy of ROB soot indicated the presence of a highly ordered primary particle nanostructure embedded in larger aggregates. Organic gas emissions were measured using EPA Methods TO-15 and TO-11A. The ROB emitted volatile oxygenates (8 mg/(kg of oil burned)) and olefins (5 mg/(kg of oil burned)) mostly unrelated to the base fuel composition. In the final analysis, the ROB tested was a source of numerous hazardous air pollutants as defined in the Clean Air Act Amendments. Approximations conducted using emissions data from the ROB tests show relatively low contributions to a regional-level anthropogenic emissions inventory for volitile organic compounds, PM2.5, and SO2 mass.

  7. 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

  8. Multidimensional thermal-chemical cookoff modeling

    Energy Technology Data Exchange (ETDEWEB)

    Baer, M.R.; Gross, R.J.; Gartling, D.K.; Hobbs, M.L.

    1994-08-01

    Multidimensional thermal/chemical modeling is an essential step in the development of a predictive capability for cookoff of energetic materials in systems subjected to abnormal thermal environments. COYOTE II is a state-of-the-art two- and three-dimensional finite element code for the solution of heat conduction problems including surface-to-surface thermal radiation heat transfer and decomposition chemistry. Multistep finite rate chemistry is incorporated into COYOTE II using an operator-splitting methodology; rate equations are solved element-by-element with a modified matrix-free stiff solver, CHEMEQ. COYOTE II is purposely designed with a user-oriented input structure compatible with the database, the pre-processing mesh generation, and the post-processing tools for data visualization shared with other engineering analysis codes available at Sandia National Laboratories. As demonstrated in a companion paper, decomposition during cookoff in a confined or semi-confined system leads to significant mechanical behavior. Although mechanical effect are not presently considered in COYOTE II, the formalism for including mechanics in multidimensions is under development.

  9. The chemical transport model Oslo CTM3

    Directory of Open Access Journals (Sweden)

    O. A. Søvde

    2012-06-01

    Full Text Available We present here the global chemical transport model Oslo CTM3, an update of the Oslo CTM2. The update comprises a faster transport scheme, an improved wet scavenging scheme for large scale rain, updated photolysis rates and a new lightning parameterization. Oslo CTM3 is better parallelized and allows for stable, large time steps for advection, enabling more complex or high resolution simulations. Thorough comparisons between the Oslo CTM3, Oslo CTM2 and measurements are performed, and in general the Oslo CTM3 is found to reproduce measurements well. Inclusion of tropospheric sulfur chemistry and nitrate aerosols in CTM3 is shown to be important to reproduce tropospheric O3, OH and the CH4 lifetime well. Using the same meteorology to drive the two models, shows that some features related to transport are better resolved by the CTM3, such as polar cap transport, while features like transport close to the vortex edge are resolved better in the Oslo CTM2 due to its required shorter transport time step. The longer transport time steps in CTM3 result in larger errors e.g. near the jets, and when necessary, this can be remedied by using a shorter time step. An additional, more accurate and time consuming, treatment of polar cap transport is presented, however, both perform acceptably. A new treatment of the horizontal distribution of lightning is presented and found to compare well with measurements. Vertical distributions of lighting are updated, and tested against the old vertical distribution. The new profiles are found to produce more NOx in the tropical middle troposphere, and less at the surface and at high altitudes.

  10. 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.

  11. Modeling Electric Double-Layers Including Chemical Reaction Effects

    DEFF Research Database (Denmark)

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

    2014-01-01

    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...

  12. Physical-Chemical Characterization of Nanodispersed Powders Produced by a Plasma-Chemical Technique

    Institute of Scientific and Technical Information of China (English)

    M. GEORGIEVA; G. VISSOKOV; Iv. GRANCHAROV

    2007-01-01

    This article presents a review on the physical-chemical properties and characteristics of plasma-chemically produced nanodispersed powders (NDP), such as metals, oxides, nitrides, carbides, and catalysts. The plasma-chemical preparation of the powders was carried out in thermal plasma (TP) created by means of high-current electric arcs, plasma jets, high-frequency (HF) discharges, etc. We also discuss certain properties and characteristics of the NDPs, which are determined largely by the conditions of preparation.

  13. Chemical characterization of chars developed from thermochemical treatment of Kentucky bluegrass seed screenings.

    Science.gov (United States)

    Griffith, Stephen M; Banowetz, Gary M; Gady, David

    2013-08-01

    Seed mill screenings would be a considerable biofeedstock source for bioenergy and char production. Char produced from the gasification of residues resulting from cleaning of grass seed and small grains could be recycled to a cropping system as a soil amendment if chemical characterization determined that the gasification process had not produced or concentrated deleterious chemical or physical factors that might harm the environment, crop growth or yield. Previous reports have shown that char derived from the pyrolysis of a variety of biomass feedstocks has potential to enhance soil quality by pH adjustment, mineral amendment, and improved soil porosity. The objective of this research was to characterize char produced from Kentucky bluegrass seed mill screenings (KBss) by a small-scale gasification unit, operated at temperatures between 600 and 650°C, with respect to polycyclic aromatic hydrocarbons, selected heavy metals, as well as other physical and chemical characteristics, and determine its suitability for agricultural application as a soil amendment. We utilized KBss as a model for seed and grain-cleaning residues with the understanding that chemical and physical characteristics of char produced by gasification or other cleaning residues may differ based on soil and environmental conditions under which the crops were produced. Our results support the hypothesis that KBss char could be applied in a cropping system without toxic environmental consequences and serve multiple purposes, such as; recycling critical plant macro- and micro-nutrients back to existing cropland, enhancing soil carbon sequestration, managing soil pH, and improving water holding capacity. Crop field trails need to be implemented to further test these hypotheses.

  14. 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.

  15. Physical and chemical characterization of Dead Sea mud

    Energy Technology Data Exchange (ETDEWEB)

    Khlaifat, Abdelaziz, E-mail: abdelaziz.khlaifat@me.weatherford.com [Weatherford Oil Tool Middle East Ltd., P.O. Box 4627, Dubai (United Arab Emirates); Al-Khashman, Omar [Department of Environmental Engineering, Al-Hussein Bin Talal University, Ma' an, P.O. Box 20 (Jordan); Qutob, Hani [Weatherford Oil Tool Middle East Ltd., P.O. Box 4627, Dubai (United Arab Emirates)

    2010-05-15

    A laboratory analysis was performed to determine the physical and chemical properties of 24 Dead Sea mud samples collected from three different locations on the eastern shore of the Dead Sea. Several analytical techniques were used to determine the chemical and mineralogical compositions of those samples including atomic absorption spectrometry and X-ray diffraction. Physical parameters such as specific gravity, Atterberg limits, grain size, specific surface area, cation exchange capacity, pH and electrical conductivity were also studied. The main focus of the work was to document mud characteristics and to study the interrelation between physical and chemical properties. The mud samples were quite rich in minerals. Strontium was the most abundant trace element in the samples (range: 410-810 ppm) followed by barium (range: 155-380 ppm), vanadium (range: 209-264 ppm) and lead (range: 108-114 ppm). There were significant differences in the elemental contents of mud samples collected from different locations.

  16. A chemical model of meteoric ablation

    Directory of Open Access Journals (Sweden)

    T. Vondrak

    2008-07-01

    Full Text Available Most of the extraterrestrial dust entering the Earth's atmosphere ablates to produce metal vapours, which have significant effects on the aeronomy of the upper mesosphere and lower thermosphere. A new Chemical Ablation Model (CAMOD is described which treats the physics and chemistry of ablation, by including the following processes: sputtering by inelastic collisions with air molecules before the meteoroid melts; evaporation of atoms and oxides from the molten particle; diffusion-controlled migration of the volatile constituents (Na and K through the molten particle; and impact ionization of the ablated fragments by hyperthermal collisions with air molecules. Evaporation is based on thermodynamic equilibrium in the molten meteoroid (treated as a melt of metal oxides, and between the particle and surrounding vapour phase. The loss rate of each element is then determined assuming Langmuir evaporation. CAMOD successfully predicts the meteor head echo appearance heights, observed from incoherent scatter radars, over a wide range of meteoroid velocities. The model also confirms that differential ablation explains common-volume lidar observations of K, Ca and Ca+ in fresh meteor trails. CAMOD is then used to calculate the injection rates into the atmosphere of a variety of elements as a function of altitude, integrated over the meteoroid mass and velocity distributions. The most abundant elements (Fe, Mg and Si have peak injection rates around 85 km, with Na and K about 8 km higher. The more refractory element Ca ablates around 82 km with a Na:Ca ratio of 4:1, which does therefore not explain the depletion of atomic Ca to Na, by more than 2 orders of magnitude, in the upper mesosphere. Diffusion of the most volatile elements (Na and K does not appear to be rate-limiting except in the fastest meteoroids. Non-thermal sputtering causes ~35% mass loss from the fastest (~60–70 km s−1 and smallest (10−17–10

  17. A chemical model of meteoric ablation

    Directory of Open Access Journals (Sweden)

    T. Vondrak

    2008-12-01

    Full Text Available Most of the extraterrestrial dust entering the Earth's atmosphere ablates to produce metal vapours, which have significant effects on the aeronomy of the upper mesosphere and lower thermosphere. A new Chemical Ablation Model (CAMOD is described which treats the physics and chemistry of ablation, by including the following processes: sputtering by inelastic collisions with air molecules before the meteoroid melts; evaporation of atoms and oxides from the molten particle; diffusion-controlled migration of the volatile constituents (Na and K through the molten particle; and impact ionization of the ablated fragments by hyperthermal collisions with air molecules. Evaporation is based on thermodynamic equilibrium in the molten meteoroid (treated as a melt of metal oxides, and between the particle and surrounding vapour phase. The loss rate of each element is then determined assuming Langmuir evaporation. CAMOD successfully predicts the meteor head echo appearance heights, observed from incoherent scatter radars, over a wide range of meteoroid velocities. The model also confirms that differential ablation explains common-volume lidar observations of K, Ca and Ca+ in fresh meteor trails. CAMOD is then used to calculate the injection rates into the atmosphere of a variety of elements as a function of altitude, integrated over the meteoroid mass and velocity distributions. The most abundant elements (Fe, Mg and Si have peak injection rates around 85 km, with Na and K about 8 km higher. The more refractory element Ca ablates around 82 km with a Na:Ca ratio of 4:1, which does therefore not explain the depletion of atomic Ca to Na, by more than 2 orders of magnitude, in the upper mesosphere. Diffusion of the most volatile elements (Na and K does not appear to be rate-limiting except in the fastest meteoroids. Non-thermal sputtering causes ~35% mass loss from the fastest (~60–70 km s−1 and smallest (10−17–10

  18. X-Ray Photoelectron Spectroscopic Characterization of Chemically Modified Electrodes Used as Chemical Sensors and Biosensors: A Review

    Directory of Open Access Journals (Sweden)

    Elio Desimoni

    2015-04-01

    Full Text Available The characterization of chemically modified sensors and biosensors is commonly performed by cyclic voltammetry and electron microscopies, which allow verifying electrode mechanisms and surface morphologies. Among other techniques, X-ray photoelectron spectroscopy (XPS plays a unique role in giving access to qualitative, quantitative/semi-quantitative and speciation information concerning the sensor surface. Nevertheless, XPS remains rather underused in this field. The aim of this paper is to review selected articles which evidence the useful performances of XPS in characterizing the top surface layers of chemically modified sensors and biosensors. A concise introduction to X-ray Photoelectron Spectroscopy gives to the reader the essential background. The application of XPS for characterizing sensors suitable for food and environmental analysis is highlighted.

  19. 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...

  20. Chemical characterization of Phoma pomorum isolated from Danish maize

    DEFF Research Database (Denmark)

    Sørensen, Jens Laurids; Aveskamp, M.M.; Thrane, Ulf;

    2010-01-01

    the Danish A pomorum strains with representative P. pomorum strains isolated from other sources. The metabolite production on dichloran Rose Bengal yeast extract sucrose agar (DRYES) was analyzed and the strains were clustered using an in-house Chemical Image Analysis (CIA) program. The resulting tree showed...

  1. Microstructural, chemical and textural characterization of ZnO nanorods synthesized by aerosol assisted chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Sáenz-Trevizo, A.; Amézaga-Madrid, P.; Fuentes-Cobas, L.; Pizá-Ruiz, P.; Antúnez-Flores, W.; Ornelas-Gutiérrez, C. [Centro de Investigación en Materiales Avanzados, S.C., Chihuahua, Chihuahua 31109 (Mexico); Pérez-García, S.A. [Centro de Investigación en Materiales Avanzados, S.C., Unidad Monterrey, Apodaca, Nuevo León 66600 (Mexico); Miki-Yoshida, M., E-mail: mario.miki@cimav.edu.mx [Centro de Investigación en Materiales Avanzados, S.C., Chihuahua, Chihuahua 31109 (Mexico)

    2014-12-15

    ZnO nanorods were synthesized by aerosol assisted chemical vapor deposition onto TiO{sub 2} covered borosilicate glass substrates. Deposition parameters were optimized and kept constant. Solely the effect of different nozzle velocities on the growth of ZnO nanorods was evaluated in order to develop a dense and uniform structure. The crystalline structure was characterized by conventional X-ray diffraction in grazing incidence and Bragg–Brentano configurations. In addition, two-dimensional grazing incidence synchrotron radiation diffraction was employed to determine the preferred growth direction of the nanorods. Morphology and growth characteristics analyzed by electron microscopy were correlated with diffraction outcomes. Chemical composition was established by X-ray photoelectron spectroscopy. X-ray diffraction results and X-ray photoelectron spectroscopy showed the presence of wurtzite ZnO and anatase TiO{sub 2} phases. Morphological changes noticed when the deposition velocity was lowered to the minimum, indicated the formation of relatively vertically oriented nanorods evenly distributed onto the TiO{sub 2} buffer film. By coupling two-dimensional X-ray diffraction and computational modeling with ANAELU it was proved that a successful texture determination was achieved and confirmed by scanning electron microscopy analysis. Texture analysis led to the conclusion of a preferred growth direction in [001] having a distribution width Ω = 20° ± 2°. - Highlights: • Uniform and pure single-crystal ZnO nanorods were obtained by AACVD technique. • Longitudinal and transversal axis parallel to the [001] and [110] directions, respectively. • Texture was determined by 2D synchrotron diffraction and electron microscopy analysis. • Nanorods have its [001] direction distributed close to the normal of the substrate. • Angular spread about the preferred orientation is 20° ± 2°.

  2. Development of regionalized multimedia chemical fate models for China

    OpenAIRE

    Zhu, Ying; Jones, Kevin; Sweetman, Andrew; Price, Oliver; Tao, Shu

    2016-01-01

    To balance the economic development with environmental safety and human health, China has released chemicals management legislation for which chemical prioritization and risk assessment are key issues. To support these ambitions two versions of an environmental fate and behaviour model SESAMe (Sino Evaluative Simplebox-MAMI models), have been developed with different resolutions and structures in this thesis. SESAMe is applied to hypothetical chemicals to investigate the influence of environm...

  3. Formal modeling of a system of chemical reactions under uncertainty.

    Science.gov (United States)

    Ghosh, Krishnendu; Schlipf, John

    2014-10-01

    We describe a novel formalism representing a system of chemical reactions, with imprecise rates of reactions and concentrations of chemicals, and describe a model reduction method, pruning, based on the chemical properties. We present two algorithms, midpoint approximation and interval approximation, for construction of efficient model abstractions with uncertainty in data. We evaluate computational feasibility by posing queries in computation tree logic (CTL) on a prototype of extracellular-signal-regulated kinase (ERK) pathway.

  4. 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...

  5. Voltammetry as a Model for Teaching Chemical Instrumentation.

    Science.gov (United States)

    Gunasingham, H.; Ang, K. P.

    1985-01-01

    Voltammetry is used as a model for teaching chemical instrumentation to chemistry undergraduates at the National University of Singapore. Lists six criteria used to select a successful teaching model and shows how voltammetry satisfies each criterion. (JN)

  6. Models of cortical malformation--Chemical and physical.

    Science.gov (United States)

    Luhmann, Heiko J

    2016-02-15

    Pharmaco-resistant epilepsies, and also some neuropsychiatric disorders, are often associated with malformations in hippocampal and neocortical structures. The mechanisms leading to these cortical malformations causing an imbalance between the excitatory and inhibitory system are largely unknown. Animal models using chemical or physical manipulations reproduce different human pathologies by interfering with cell generation and neuronal migration. The model of in utero injection of methylazoxymethanol (MAM) acetate mimics periventricular nodular heterotopia. The freeze lesion model reproduces (poly)microgyria, focal heterotopia and schizencephaly. The in utero irradiation model causes microgyria and heterotopia. Intraperitoneal injections of carmustine 1-3-bis-chloroethyl-nitrosurea (BCNU) to pregnant rats produces laminar disorganization, heterotopias and cytomegalic neurons. The ibotenic acid model induces focal cortical malformations, which resemble human microgyria and ulegyria. Cortical dysplasia can be also observed following prenatal exposure to ethanol, cocaine or antiepileptic drugs. All these models of cortical malformations are characterized by a pronounced hyperexcitability, few of them also produce spontaneous epileptic seizures. This dysfunction results from an impairment in GABAergic inhibition and/or an increase in glutamatergic synaptic transmission. The cortical region initiating or contributing to this hyperexcitability may not necessarily correspond to the site of the focal malformation. In some models wide-spread molecular and functional changes can be observed in remote regions of the brain, where they cause pathophysiological activities. This paper gives an overview on different animal models of cortical malformations, which are mostly used in rodents and which mimic the pathology and to some extent the pathophysiology of neuronal migration disorders associated with epilepsy in humans.

  7. Hanford enhanced waste glass characterization. Influence of composition on chemical durability

    Energy Technology Data Exchange (ETDEWEB)

    Fox, K. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-06-01

    This report provides a review of the complete high-level waste (HLW) and low-activity waste (LAW) data sets for the glasses recently fabricated at Pacific Northwest National Laboratory and characterized at Savannah River National Laboratory (SRNL). The review is from the perspective of relating the chemical durability performance to the compositions of these study glasses, since the characterization work at SRNL focused on chemical analysis and ASTM Product Consistency Test (PCT) performance.

  8. Chemical characterization of the dentin/adhesive interface by Fourier transform infrared photoacoustic spectroscopy.

    Science.gov (United States)

    Spencer, P; Byerley, T J; Eick, J D; Witt, J D

    1992-01-01

    Irreversible bonding of composite materials to tooth structure depends on chemical as well as mechanical adhesion. The proposed bonding mechanism for several commercial dental adhesives is chemical adhesion to the dentin surface. The purpose of this in vitro investigation was to characterize the chemical nature of the surface interaction between dentin and two commercial adhesives by use of Fourier transform infrared photoacoustic spectroscopy (FTIR/PAS). The occlusal thirds of the crowns of freshly extracted, non-carious, unerupted human molars were sectioned perpendicular to the long axis. Dentin disks, 6 mm x 2 mm, were prepared from these sectioned teeth. The exposed dentin surface was treated with either Scotchbond 2, a BIS-GMA resin, or Dentin-Adhesit, a polyurethane resin. All spectra were recorded from 4000 to 400 cm-1 by use of an Analect RFX-65 FTIR spectrometer equipped with an MTEC Photoacoustics Model 200 photoacoustic cell. An initial spectrum of the dentin surface was collected. This surface was primed according to manufacturer's instructions and spectra recorded of the primed surface plus one to three layers of adhesive. By comparison of these spectra, it was possible for us to record changes in the phosphate and amide I and II bands due to surface interactions between the adhesive and the dentin. Although early results do not indicate covalent bonding between the dentin and these adhesives, this technique presents several advantages for spectroscopic evaluation of the dentin/adhesive interface.

  9. Modeling Chemical Reactors I: Quiescent Reactors

    CERN Document Server

    Michoski, C E; Schmitz, P G

    2010-01-01

    We introduce a fully generalized quiescent chemical reactor system in arbitrary space $\\vdim =1,2$ or 3, with $n\\in\\mathbb{N}$ chemical constituents $\\alpha_{i}$, where the character of the numerical solution is strongly determined by the relative scaling between the local reactivity of species $\\alpha_{i}$ and the local functional diffusivity $\\mathscr{D}_{ij}(\\alpha)$ of the reaction mixture. We develop an operator time-splitting predictor multi-corrector RK--LDG scheme, and utilize $hp$-adaptivity relying only on the entropy $\\mathscr{S}_{\\mathfrak{R}}$ of the reactive system $\\mathfrak{R}$. This condition preserves these bounded nonlinear entropy functionals as a necessarily enforced stability condition on the coupled system. We apply this scheme to a number of application problems in chemical kinetics; including a difficult classical problem arising in nonequilibrium thermodynamics known as the Belousov-Zhabotinskii reaction where we utilize a concentration-dependent diffusivity tensor $\\mathscr{D}_{ij}(...

  10. Advanced nozzle characterization for hydrogen fluoride overtone chemical lasers

    Science.gov (United States)

    Duncan, William A.; Patterson, Stanley P.; Graves, Bruce R.; Sollee, Jeffrey L.; Yonehara, Gordon N.; Dering, John P.

    1992-07-01

    The parametric characterization and optimization of the hypersonic, low-temperature (HYLTE) nozzle concept for the hydrogen fluoride (HF) overtone and HF fundamental performance are reviewed. The HF fundamental space-based laser for weapons systems is considered to be more mature, nearer term potential application than the overtone. Emphasis is placed on the Task 3 advanced gain generator technology configurations (AGGTC) aimed at a thorough characterization in the fundamental regime. The experiments were based on advanced multilayer dielectric coatings on uncooled silicon substrates. It is concluded that the Task 3 AGGTC hardware functioned quite well in optimizing the performance of the HYLTE nozzle concept.

  11. Chemical Synthesis and Electrochemical Characterization of Nanoporous Gold films

    DEFF Research Database (Denmark)

    Christiansen, Mikkel U-B; Seselj, Nedjeljko; Engelbrekt, Christian

    Nanoporous gold (NPG) is conventionally made via dealloying methods1. We present an alternative method for bottom-up chemical synthesis of nanoporous gold film (cNPGF), with properties resembling those of dealloyed NPG. The developed procedure is simple and only benign chemicals are used....... Chloroauric acid is reduced to nanoparticles (NPs) by 2-(N-morpholino)ethanesulfonate, acting also as a protecting agent for the NPs and as a pH buffer, while potassium chloride is used to control ionic strength. The film formation is controlled by parameters such as temperature, ionic strength...... and protonation of the buffer. Therefore, it is possible to influence the trapping of nanoparticles at the air-liquid interface, yielding porous thin film structures, Figure 1A. The produced cNPGFs have been investigated by atomic force microscopy (AFM), transmission electron microscopy (TEM) and cyclic...

  12. Physical and Chemical Characterization of Carbonaceous Aerosols in Korea

    Science.gov (United States)

    Choung, S.; Jin, J. S.; Hwang, G. S.; Jang, K. S.; Han, W. S.; OH, J.; Kwon, Y.

    2014-12-01

    Atmospheric aerosols have been recently paid attention more in environmental research due to their negative effects on air quality, public health, and climate change. The aerosols contain approximately >20-50% carbonaceous components such as organic carbon (OC) and black carbon (BC) (or elemental carbon [EC]) derived from organic compounds, biomass burning, and incomplete combustion of fossil fuels. The physical, chemical, and biological properties of atmospheric aerosols are strongly dependent on the carbonaceous components. In particular, the BC could significantly affect the regional air quality in the northeastern Asia, because China is one of the foremost BC emission country in the world. Previous studies have mainly focused on the quantification and source identification for carbonaceous aerosols. However, understanding of physical and chemical properties for the carbonaceous aerosols related to environmental contamination and toxicity was still incomplete due to analytical difficulties. This study is addressed to evaluate the contribution of carbonaceous aerosols to air pollution through the surface, mass spectroscopic, and electron microscopic analyses, and determination of chemical composition and structure using the air particulate matter (PM2.5 and >PM2.5) samples.

  13. [Chemical-nutritional characterization of the moss Spagnum magellanicum].

    Science.gov (United States)

    Villarroel, Mario; Biolley, Edith; Yáñez, Enrique; Peralta, Rosario

    2002-12-01

    The goal of the present study was to know the chemical characteristics of the moss Sphagnum magellanicum (S.M.) growing in the southern part of Chile, spreading approximately. in a geographic area of 500.000 Has. Very few antecedents are reported in the literature concerning the functional properties of this resource, with the exception of the water absorption and holding capacity. Many of the industrial or agricultural uses of this moss are strongly related with this characteristic. Looking for other alternatives of utilization, it has been planned its incorporation to staple foods as a source of dietary fiber. But first it is necessary to know its chemical characteristics Representative samples of this material were submitted to different chemical analysis such as proximal analysis, fractional fiber analysis and anti nutrient factors.. Results of those analysis show the high amount of dietary fiber founded in this resource (77%), higher than reported data for other traditional fiber sources such as lupin bran, rice hull, barley hull, oat bran, etc. Finally it is important emphasize the absence of antinutrient factor in this moss, that could make feasible its use for human nutrition.

  14. 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

  15. Hierarchical dose-response modeling for high-throughput toxicity screening of environmental chemicals.

    Science.gov (United States)

    Wilson, Ander; Reif, David M; Reich, Brian J

    2014-03-01

    High-throughput screening (HTS) of environmental chemicals is used to identify chemicals with high potential for adverse human health and environmental effects from among the thousands of untested chemicals. Predicting physiologically relevant activity with HTS data requires estimating the response of a large number of chemicals across a battery of screening assays based on sparse dose-response data for each chemical-assay combination. Many standard dose-response methods are inadequate because they treat each curve separately and under-perform when there are as few as 6-10 observations per curve. We propose a semiparametric Bayesian model that borrows strength across chemicals and assays. Our method directly parametrizes the efficacy and potency of the chemicals as well as the probability of response. We use the ToxCast data from the U.S. Environmental Protection Agency (EPA) as motivation. We demonstrate that our hierarchical method provides more accurate estimates of the probability of response, efficacy, and potency than separate curve estimation in a simulation study. We use our semiparametric method to compare the efficacy of chemicals in the ToxCast data to well-characterized reference chemicals on estrogen receptor α (ERα) and peroxisome proliferator-activated receptor γ (PPARγ) assays, then estimate the probability that other chemicals are active at lower concentrations than the reference chemicals.

  16. Chemical Characterization of Compounds Released by Marine Mammals.

    Science.gov (United States)

    1983-08-01

    W:.. CHEMICAL ANALYSIS . MATERIALS AND MODS One sample of urine and four of semen ( sperm and/or seminal fluid) were obtained from a male Atlantic...Analysis: Seminal Plasma and Prostatic Fluid Compositions and their Interrelations with Sperm Quality, Int J Fertil, vol 22(3), p 140-147, 1977 4o 43...Ahluwalia, B and Holman, RT, Fatty Acid Composition of Lipids of Bull, Boar , Rabbit and Human Semen, J Reprod Fert, vol 18, p 431-437, 1969 64. Glenn

  17. Physical and Chemical Characterization of Poly(hexamethylene biguanide Hydrochloride

    Directory of Open Access Journals (Sweden)

    Luiz Henrique C. Mattoso

    2011-06-01

    Full Text Available We present the characterization of commercially available Poly(hexamethylene biguanide hydrochloride (PHMB, a polymer with biocidal activity and several interesting properties that make this material suitable as a building block for supramolecular chemistry and “smart” materials. We studied polymer structure in water solution by dynamic light scattering, surface tension and capacitance spectroscopy. It shows typical surfactant behavior due to amphiphilic structure and low molecular weight. Spectroscopic (UV/Vis, FT-NIR and thermal characterization (differential scanning calorimetry, DSC, and thermogravimetric analysis, TGA were performed to give additional insight into the material structure in solution and solid state. These results can be the foundation for more detailed investigations on usefulness of PHMB in new complex materials and devices.

  18. Moessbauer spectroscopic, chemical and mineralogical characterization of Iberian Pottery

    OpenAIRE

    Ruíz García, Casilda

    1985-01-01

    Characterization of andent pottery is threefold: the provenance of the clay, non-plastics added and firing technology (kiln atmosphere and associated thermal cycle). Very often sherds of different provenance have similar appearance although, conversely, different manufacturing techniques can produce a wide variety of pottery from the sanle clay. Therefore a classification of the sherds based solely upan macroscopic and stylistic grounds could lead to serious mistakes. Physicoch...

  19. Chemical and Molecular Characterization of Biofilm on Metal Surfaces

    Digital Repository Service at National Institute of Oceanography (India)

    Bhosle, N.B.

    and Molecular Characterization of Biofilm on Metal Surfaces Narayan B Bhosle Marine Corrosion and Material Research Division, National Institute of Oceanography,Dona Paula 403004, Goa, India Sonak and Bhosle, 1995). As compared to this a few researchers have... discontinuous film with variable thickness (Compere et al., 2001). A number of compounds such as glycoproteins (Baier, 1980), humic material (Loeb and Neihof, 1975) and/or unspecified macromolecules (Zaidi et al., 1984) are involved in the development...

  20. 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.

  1. Studies of Trace Gas Chemical Cycles Using Observations, Inverse Methods and Global Chemical Transport Models

    Science.gov (United States)

    Prinn, Ronald G.

    2001-01-01

    For interpreting observational data, and in particular for use in inverse methods, accurate and realistic chemical transport models are essential. Toward this end we have, in recent years, helped develop and utilize a number of three-dimensional models including the Model for Atmospheric Transport and Chemistry (MATCH).

  2. Chemical and Pyrolytic Thermogravimetric Characterization of Nigerian Bituminous Coals

    Directory of Open Access Journals (Sweden)

    Nyakuma Bemgba Bevan

    2016-12-01

    Full Text Available The discovery of new coal deposits in Nigeria presents solutions for nation’s energy crises and prospects for socioeconomic growth and sustainable development. Furthermore, the quest for sustainable energy to limit global warming, climate change, and environmental degradation has necessitated the exploration of alternatives using cleaner technologies such as coal pyrolysis. However, a lack of comprehensive data on physico-chemical and thermal properties of Nigerian coals has greatly limited their utilization. Therefore, the physico-chemical properties, rank (classification, and thermal decomposition profiles of two Nigerian bituminous coals – Afuze (AFZ and Shankodi-Jangwa (SKJ – were examined in this study. The results indicate that the coals contain high proportions of C, H, N, S, O and a sufficiently high heating value (HHV for energy conversion. The coal classification revealed that the Afuze (AFZ coal possesses a higher rank, maturity, and coal properties compared to the Shankodi-Jangwa (SKJ coal. A thermal analysis demonstrated that coal pyrolysis in both cases occurred in three stages; drying (30-200 °C, devolatilization (200-600 °C, and char decomposition (600-1000 °C. The results also indicated that pyrolysis at 1000 °C is not sufficient for complete pyrolysis. In general, the thermochemical and pyrolytic fuel properties indicate that the coal from both places can potentially be utilized for future clean energy applications.

  3. Polymeric imidazolium ionic liquids as valuable stationary phases in gas chromatography: chemical synthesis and full characterization.

    Science.gov (United States)

    González-Álvarez, Jaime; Blanco-Gomis, Domingo; Arias-Abrodo, Pilar; Díaz-Llorente, Daniel; Ríos-Lombardía, Nicolás; Busto, Eduardo; Gotor-Fernández, Vicente; Gutiérrez-Álvarez, María Dolores

    2012-04-06

    Seven new functionalized polymerizable ionic liquids were chemically prepared, and later applied for the preparation of polymeric stationary phases in gas chromatography. These coated GC columns, which exhibited good thermal stabilities (240-300°C) and very high efficiencies (3120-4200 plates/m), have been characterized using the Abraham solvation parameter model. The chromatographic behavior of these polymeric IL columns has been deeply studied observing excellent selectivities in the separation of many organic substances such as alkanes, ketones, alcohols, amines or esters in mixtures of polar and non polar solvents or fragrances. Remarkably, the challenging separation of xylene isomers has been possible using a bis(trifluoromethylsulfonyl)amide based imidazolium IL coated column as a gas chromatography stationary phase.

  4. Characterization and differentiation of chemical heterogeneity in humic substances by continuous intrinsic proton affinity distribution

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, H.X.; Dong, W.M.; Huang, M.E.; Tao, Z.Y.

    2002-07-01

    The chemical heterogeneity of proton binding on humic substances was studied via continuous intrinsic proton affinity distributions calculated using the condensation approximation from the master curves for two soil fulvic acids (FAs), one soil humic acid (HA) and one fulvic acid obtained from weathered coal. The master curves, i.e. plots of theta(T.H) (the overall protonation degree) versus Hs (the proton concentration in the diffuse double layer), were obtained from potentiometric titration curves at three ionic strengths. The value of Hs was calculated using an electrical double-layer model in which the humic substances were considered as rigid impermeable spheres. For all four samples, the proton affinity distributions were characterized by a few peaks with peak positions in the range 4-5.5. The similarities and differences between the samples studied were discussed.

  5. COMPARISON BETWEEN ASPHALTENES (SUBFRACTIONS EXTRACTED FROM TWO DIFFERENT ASPHALTIC RESIDUES: CHEMICAL CHARACTERIZATION AND PHASE BEHAVIOR

    Directory of Open Access Journals (Sweden)

    Silas R. Ferreira

    2016-01-01

    Full Text Available Asphaltenes are blamed for various problems in the petroleum industry, especially formation of solid deposits and stabilization of water-in-oil emulsions. Many studies have been conducted to characterize chemical structures of asphaltenes and assess their phase behavior in crude oil or in model-systems of asphaltenes extracted from oil or asphaltic residues from refineries. However, due to the diversity and complexity of these structures, there is still much to be investigated. In this study, asphaltene (subfractions were extracted from an asphaltic residue (AR02, characterized by NMR, elemental analysis, X-ray fluorescence and MS-TOF, and compared to asphaltene subfractions obtained from another asphaltic residue (AR01 described in a previous article. The (subfractions obtained from the two residues were used to prepare model-systems containing 1 wt% of asphaltenes in toluene and their phase behavior was evaluated by measuring asphaltene precipitation onset using optical microscopy. The results obtained indicated minor differences between the asphaltene fractions obtained from the asphaltic residues of distinct origins, with respect to aromaticity, elemental composition (CHN, presence and content of heteroelements and average molar mass. Regarding stability, minor differences in molecule polarity appear to promote major differences in the phase behavior of each of the asphaltene fractions isolated.

  6. 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

  7. Characterization of chemically synthesized CdS nanoparticles

    Indian Academy of Sciences (India)

    Rajeev R Prabhu; M Abdul Khadar

    2005-11-01

    II–VI semiconductor nanoparticles are presently of great interest for their practical applications such as zero-dimensional quantum confined materials and for their applications in optoelectronics and photonics. The optical properties get modified dramatically due to the confinement of charge carriers within the nanoparticles. Similar to the effects of charge carriers on optical properties, confinement of optical and acoustic phonons leads to interesting changes in the phonon spectra. In the present work, we have synthesized nanoparticles of CdS using chemical precipitation technique. The crystal structure and grain size of the particles are studied using XRD. The UV–visible absorption, photoluminescence and Raman spectra of the sample are recorded and discussed briefly.

  8. SUGARCANE BAGASSE PULPING AND BLEACHING: THERMAL AND CHEMICAL CHARACTERIZATION

    Directory of Open Access Journals (Sweden)

    Paulo Henrique Fernandes Pereira

    2011-05-01

    Full Text Available Cellulose fibers were isolated from sugarcane bagasse in three stages. Initially sugarcane bagasse was subjected to a pre-treatment process with hydrolyzed acid to eliminate hemicellulose. Whole cellulosic fibers thus obtained were then subjected to a two-stage delignification process and finally to a bleaching process. The chemical structure of the resulting cellulose fibers was studied by Fourier Transform Infrared (FTIR spectroscopy. Scanning Electron Microscopy (SEM and X-ray diffraction (XRD were used to analyze the effects of hydrolysis, delignification, and bleaching on the structure of the fibers. Two different thermal analysis techniques were used to study the bleaching cellulose fibers. These techniques confirmed that cellulose fibers were isolated from sugarcane bagasse. A future goal is to use these fibers as reinforcement elements in composites, organic-inorganic hybrid, and membranes for nanofiltration.

  9. Chemically induced intestinal damage models in zebrafish larvae.

    Science.gov (United States)

    Oehlers, Stefan H; Flores, Maria Vega; Hall, Christopher J; Okuda, Kazuhide S; Sison, John Oliver; Crosier, Kathryn E; Crosier, Philip S

    2013-06-01

    Several intestinal damage models have been developed using zebrafish, with the aim of recapitulating aspects of human inflammatory bowel disease (IBD). These experimentally induced inflammation models have utilized immersion exposure to an array of colitogenic agents (including live bacteria, bacterial products, and chemicals) to induce varying severity of inflammation. This technical report describes methods used to generate two chemically induced intestinal damage models using either dextran sodium sulfate (DSS) or trinitrobenzene sulfonic acid (TNBS). Methods to monitor intestinal damage and inflammatory processes, and chemical-genetic methods to manipulate the host response to injury are also described.

  10. 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…

  11. THEORETICAL CHEMICAL ENGINEERING - Modeling and Simulation by Christo Boyadjiev

    Directory of Open Access Journals (Sweden)

    Simeon Oka

    2010-01-01

    Full Text Available Book Title: THEORETICAL CHEMICAL ENGINEERING - Modeling and Simulation Author(s: Christo Boyadjiev Institute of Chemical Engineering, Bulgarian Academy of Science, Sofia Publisher: Springer, 2010 ISBN: 978-3-642-10777-1 Review by: Prof. Simeon Oka, Ph. D., Scientific advisor - retired

  12. Physico-chemical Characterization of Mo-Hβ Zeolite Catalysts

    Institute of Scientific and Technical Information of China (English)

    LIU Sheng-lin; HUANG Sheng-jun; XIN Wen-jie; QIN xin-hua; XIE Su-juan; XU Long-ya

    2004-01-01

    A series of Mo-impregnated Hβ samples, with MoO3 loading in Hβ zeolite in the mass fraction range of 0. 5%-6.0%, were studied by means of XRD and IR in order to characterize their structures. Mo/Hβ samples' crystallinity almost linearly decreases with increasing the amount of MoO3 loaded. The IR spectra and XRD patterns suggest that the progressive destabilization of the Hβ zeolite structure is caused by increasing Mo loading in (MoO3+Hβ zeolite). During the calcination, Al2(MoO4)3 formed from the dealumination of Hβ zeolite, causes the substantially partial breakdown of the zeolite framework when the Mo loading in MoO3 +Hβ is relatively high.

  13. Probing deconfinement in a chiral effective model with Polyakov loop at imaginary chemical potential

    CERN Document Server

    Morita, Kenji; Friman, Bengt; Redlich, Krzysztof

    2011-01-01

    The phase structure of the two-flavor Polyakov-loop extended Nambu-Jona-Lashinio model is explored at finite temperature and imaginary chemical potential with a particular emphasis on the confinement-deconfinement transition. We point out that the confined phase is characterized by a $\\cos3\\mu_I/T$ dependence of the chiral condensate on the imaginary chemical potential while in the deconfined phase this dependence is given by $\\cos\\mu_I/T$ and accompanied by a cusp structure induced by the Z(3) transition. We demonstrate that the phase structure of the model strongly depends on the choice of the Polyakov loop potential $\\mathcal{U}$. Furthermore, we find that by changing the four fermion coupling constant $G_s$, the location of the critical endpoint of the deconfinement transition can be moved into the real chemical potential region. We propose a new parameter characterizing the confinement-deconfinement transition.

  14. Radiation chemical synthesis and characterization of UO 2 nanoparticles

    Science.gov (United States)

    Roth, Olivia; Hasselberg, Hanna; Jonsson, Mats

    2009-01-01

    In a deep repository for spent nuclear fuel, U(VI)(aq) released upon dissolution of the fuel matrix could, in reducing parts of the system, be converted to U(IV) species which might coalesce and form nanometer-sized UO 2 particles. This type of particles is expected to have different properties compared to bulk UO 2(s). Hence, their properties, in particular the capacity for oxidant consumption, must be investigated in order to assess the effects of formation of such particles in a deep repository. In this work, methods for radiation chemical synthesis of nanometer-sized UO 2 particles, by electron- and γ-irradiation of U(VI) solutions, are presented. Electron-irradiation proved to be the most efficient method, showing high conversions of U(VI) and yielding small particles with a narrow size distribution (22-35 nm). Stable colloidal suspensions were obtained at low pH and ionic strength (pH 3, I = 0.03). Furthermore, the reactivity of the produced UO 2 particles towards H 2O 2 is investigated. The U(IV) fraction in the produced particles was found to be ˜20% of the total uranium content, and the results show that the UO 2 nanoparticles are significantly more reactive than micrometer-sized UO 2 when it comes to H 2O 2 consumption, the major part of the H 2O 2 being catalytically decomposed on the particle surface.

  15. Regioselective sulfation of Artemisia sphaerocephala polysaccharide: Characterization of chemical structure.

    Science.gov (United States)

    Wang, Junlong; Yang, Wen; Wang, Jiancheng; Wang, Xia; Wu, Fang; Yao, Jian; Zhang, Ji; Lei, Ziqiang

    2015-11-20

    The biological activities of sulfated polysaccharides are related to the substitution positions of functional groups. In this study, regioselective sulfation of Artemisia sphaerocephala polysaccharides (SRSASP) was prepared by using triphenylchloromethane (TrCl) as protecting precursor. FT-IR spectra and X-ray photoelectron spectroscopy (XPS) showed that SO(3-) group (S(6+), high binding energy of 168.7eV) was widely present in sulfated polysaccharides. (13)C NMR spectroscopy showed that C-2 and C-3 substitution was occurred but not fully sulfation. Meanwhile, C-6 substituted signals near 65ppm were not observed. The degree of substitution varied from 0.44 to 0.63 in SRSASP which could be attributed to the low reactivity at secondary hydroxyl. Monosaccharide composition result showed a decrease in the ratio of mannose/glucose, indicating the change of chemical composition in sulfated polysaccharides. In size-exclusion chromatograph analysis, a decrease in molecular weight and broadening of molecular weight distribution of sulfated polysaccharides was also observed. It could be attributed to the hydrolysis of polysaccharide in the sulfated reaction.

  16. Chemical and physical characterization of collapsing low-mass prestellar dense cores

    CERN Document Server

    Hincelin, U; Wakelam, V; Hersant, F; Guilloteau, S; Herbst, E

    2016-01-01

    The first hydrostatic core, also called the first Larson core, is one of the first steps in low-mass star formation, as predicted by theory. With recent and future high performance telescopes, details of these first phases become accessible, and observations may confirm theory and even bring new challenges for theoreticians. In this context, we study from a theoretical point of view the chemical and physical evolution of the collapse of prestellar cores until the formation of the first Larson core, in order to better characterize this early phase in the star formation process. We couple a state-of-the-art hydrodynamical model with full gas-grain chemistry, using different assumptions on the magnetic field strength and orientation. We extract the different components of each collapsing core (i.e., the central core, the outflow, the disk, the pseudodisk, and the envelope) to highlight their specific physical and chemical characteristics. Each component often presents a specific physical history, as well as a sp...

  17. Characterization of ammonia borane for chemical propulsion applications

    Science.gov (United States)

    Weismiller, Michael

    Ammonia borane (NH3BH3; AB), which has a hydrogen content of 19.6% by weight, has been studied recently as a potential means of hydrogen storage for use in fuel cell applications. Its gaseous decomposition products have a very low molecular weight, which makes AB attractive in a propulsion application, since specific impulse is inversely related to the molecular weight of the products. AB also contains boron, which is a fuel of interest for solid propellants because of its high energy density per unit volume. Although boron particles are difficult to ignite due to their passivation layer, the boron molecularly bound in AB may react more readily. The concept of fuel depots in low-earth orbit has been proposed for use in deep space exploration. These would require propellants that are easily storable for long periods of time. AB is a solid at standard temperature and pressure and would not suffer from mass loss due to boil-off like cryogenic hydrogen. The goal of this work is to evaluate AB as a viable fuel in chemical propulsion. Many studies have examined AB decomposition at slow heating rates, but in a propellant, AB will experience rapid heating. Since heating rate has been shown to affect the thermolysis pathways in energetic materials, AB thermolysis was studied at high heating rates using molecular dynamics simulations with a ReaxFF reactive force field and experimental studies with a confined rapid thermolysis set-up using time-of-flight mass spectrometry and FTIR absorption spectroscopy diagnostics. Experimental results showed the formation of NH3, H2NBH2, H2, and at later times, c-(N3B3H6) in the gas phase, while polymer formation was observed in the condensed phase. Molecular dynamics simulations provided an atomistic description of the reactions which likely form these compounds. Another subject which required investigation was the reaction of AB in oxidizing environments, as there were no previous studies in the literature. Oxygen bond descriptions were

  18. Production and chemical characterization of pigments in filamentous fungi.

    Science.gov (United States)

    Souza, Patrícia Nirlane da Costa; Grigoletto, Tahuana Luiza Bim; de Moraes, Luiz Alberto Beraldo; Abreu, Lucas M; Guimarães, Luís Henrique Souza; Santos, Cledir; Galvão, Luciano Ribeiro; Cardoso, Patrícia Gomes

    2016-01-01

    Production of pigments by filamentous fungi is gaining interest owing to their use as food colourants, in cosmetics and textiles, and because of the important biological activities of these compounds. In this context, the objectives of this study were to select pigment-producing fungi, identify these fungi based on internal transcribed spacer sequences, evaluate the growth and pigment production of the selected strains on four different media, and characterize the major coloured metabolites in their extracts. Of the selected fungal strains, eight were identified as Aspergillus sydowii (CML2967), Aspergillus aureolatus (CML2964), Aspergillus keveii (CML2968), Penicillium flavigenum (CML2965), Penicillium chermesinum (CML2966), Epicoccum nigrum (CML2971), Lecanicillium aphanocladii (CML2970) and Fusarium sp. (CML2969). Fungal pigment production was influenced by medium composition. Complex media, such as potato dextrose and malt extract, favoured increased pigment production. The coloured compounds oosporein, orevactaene and dihydrotrichodimerol were identified in extracts of L. aphanocladii (CML2970), E. nigrum (CML2971), and P. flavigenum (CML2965), respectively. These results indicate that the selected fungal strains can serve as novel sources of pigments that have important industrial applications.

  19. Preform Characterization in VARTM Process Model Development

    Science.gov (United States)

    Grimsley, Brian W.; Cano, Roberto J.; Hubert, Pascal; Loos, Alfred C.; Kellen, Charles B.; Jensen, Brian J.

    2004-01-01

    Vacuum-Assisted Resin Transfer Molding (VARTM) is a Liquid Composite Molding (LCM) process where both resin injection and fiber compaction are achieved under pressures of 101.3 kPa or less. Originally developed over a decade ago for marine composite fabrication, VARTM is now considered a viable process for the fabrication of aerospace composites (1,2). In order to optimize and further improve the process, a finite element analysis (FEA) process model is being developed to include the coupled phenomenon of resin flow, preform compaction and resin cure. The model input parameters are obtained from resin and fiber-preform characterization tests. In this study, the compaction behavior and the Darcy permeability of a commercially available carbon fabric are characterized. The resulting empirical model equations are input to the 3- Dimensional Infiltration, version 5 (3DINFILv.5) process model to simulate infiltration of a composite panel.

  20. Potts Flux Tube Model at Nonzero Chemical Potential

    CERN Document Server

    Condella, J; Condella, Jac; Tar, Carleton De

    2000-01-01

    We model the deconfinement phase transition in quantum chromodynamics at nonzero baryon number density and large quark mass by extending the flux tube model (three-state, three-dimensional Potts model) to nonzero chemical potential. In a direct numerical simulation we confirm mean-field-theory predictions that the deconfinement transition does not occur in a baryon-rich environment.

  1. Improving randomness characterization through Bayesian model selection

    CERN Document Server

    R., Rafael Díaz-H; Martínez, Alí M Angulo; U'Ren, Alfred B; Hirsch, Jorge G; Marsili, Matteo; Castillo, Isaac Pérez

    2016-01-01

    Nowadays random number generation plays an essential role in technology with important applications in areas ranging from cryptography, which lies at the core of current communication protocols, to Monte Carlo methods, and other probabilistic algorithms. In this context, a crucial scientific endeavour is to develop effective methods that allow the characterization of random number generators. However, commonly employed methods either lack formality (e.g. the NIST test suite), or are inapplicable in principle (e.g. the characterization derived from the Algorithmic Theory of Information (ATI)). In this letter we present a novel method based on Bayesian model selection, which is both rigorous and effective, for characterizing randomness in a bit sequence. We derive analytic expressions for a model's likelihood which is then used to compute its posterior probability distribution. Our method proves to be more rigorous than NIST's suite and the Borel-Normality criterion and its implementation is straightforward. We...

  2. NONLINEAR MODEL PREDICTIVE CONTROL OF CHEMICAL PROCESSES

    Directory of Open Access Journals (Sweden)

    R. G. SILVA

    1999-03-01

    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.

  3. 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).

  4. Individual Hearing Loss: Characterization, Modelling, Compensation Strategies

    DEFF Research Database (Denmark)

    Santurette, Sébastien; Dau, Torsten; Christensen-Dalsgaard, Jakob;

    2016-01-01

    account for such individual differences, which make it challenging to find adequate compensation strategies in hearing devices. How to characterize, model, and compensate for individual hearing loss were the main topics of the fifth International Symposium on Auditory and Audiological Research (ISAAR...

  5. 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.

  6. Tank 40 Final Sludge Batch 8 Chemical Characterization Results

    Energy Technology Data Exchange (ETDEWEB)

    Bannochie, Christopher J.

    2013-09-19

    A sample of Sludge Batch 8 (SB8) was pulled from Tank 40 in order to obtain radionuclide inventory analyses necessary for compliance with the Waste Acceptance Product Specifications (WAPS). The SB8 WAPS sample was also analyzed for chemical composition, including noble metals, and fissile constituents, and these results are reported here. These analyses along with the WAPS radionuclide analyses will help define the composition of the sludge in Tank 40 that is currently being fed to the Defense Waste Processing Facility (DWPF) as SB8. At SRNL, the 3-L Tank 40 SB8 sample was transferred from the shipping container into a 4-L high density polyethylene bottle and solids were allowed to settle. Supernate was then siphoned off and circulated through the shipping container to complete the transfer of the sample. Following thorough mixing of the 3-L sample, a 553 g sub-sample was removed. This sub-sample was then utilized for all subsequent slurry sample preparations. Eight separate aliquots of the slurry were digested, four with HNO{sub 3}/HCl (aqua regia) in sealed Teflon(r) vessels and four with NaOH/Na{sub 2}O{sub 2} (alkali or peroxide fusion) using Zr crucibles. Two Analytical Reference Glass - 1 (ARG-1) standards were digested along with a blank for each preparation. Each aqua regia digestion and blank was diluted to 1:100 mL with deionized water and submitted to Analytical Development (AD) for inductively coupled plasma - atomic emission spectroscopy (ICP-AES) analysis, inductively coupled plasma - mass spectrometry (ICP-MS) analysis, atomic absorption spectroscopy (AA) for As and Se, and cold vapor atomic absorption spectroscopy (CV-AA) for Hg. Equivalent dilutions of the alkali fusion digestions and blank were submitted to AD for ICP-AES analysis. Tank 40 SB8 supernate was collected from a mixed slurry sample in the SRNL Shielded Cells and submitted to AD for ICP-AES, ion chromatography (IC), total base/free OH-/other base, total inorganic carbon/total organic

  7. Chemical characterization of springtime submicrometer aerosol in Po Valley, Italy

    Directory of Open Access Journals (Sweden)

    S. Saarikoski

    2012-09-01

    Full Text Available The chemistry of submicron particles was investigated at San Pietro Capofiume (SPC measurement station in the Po Valley, Italy, in spring 2008. The measurements were performed by using both off-line and on-line instruments. Organic carbon (OC and elemental carbon, organic acids and biomass burning tracers were measured off-line by using a 24-h PM1 filter sampling. More detailed particle chemistry was achieved by using a Aerodyne high resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS and analyzing the data by positive matrix factorization (PMF. Oxalic acid had the highest concentrations of organic acids (campaign-average 97.4 ng m−3 followed by methane sulfonic, formic, malonic, and malic acids. Samples were also analyzed for glyoxylic, succinic, azelaic and maleic acids. In total, the nine acids composed 1.9 and 3.8% of OC and water-soluble OC, respectively (average, in terms of carbon atoms. Levoglucosan concentration varied from 17.7 to 495 ng m−3 with the concentration decreasing in the course of the campaign most likely due to the reduced use of domestic heating with wood. Six factors were found for organic aerosol (OA at SPC by PMF: hydrocarbon-like OA (HOA, biomass burning OA (BBOA, nitrogen-containing OA (N-OA and three different oxygenated OAs (OOA-a, OOA-b and OOA-c. Most of the OA mass was composed of OOA-a, HOA and OOA-c (26, 24 and 22%, respectively followed by OOA-b (13%, BBOA (8% and N-OA (7%. As expected, OOAs were the most oxygenated factors with organic matter:organic carbon (OM : OC ratios ranging from 1.9 to 2.2. The diurnal variability of the aerosol chemical composition was greatly affected by the boundary layer meteorology. Specifically, the effect of the nocturnal layer break-up in morning hours was most evident for nitrate and N-OA indicating that these compounds originated mainly from the local sources in the Po Valley. For sulfate and OOA-a the concentration did not

  8. Tank 40 Final SB7b Chemical Characterization Results

    Energy Technology Data Exchange (ETDEWEB)

    Bannochie, C. J.

    2012-11-06

    A sample of Sludge Batch 7b (SB7b) was taken from Tank 40 in order to obtain radionuclide inventory analyses necessary for compliance with the Waste Acceptance Product Specifications (WAPS). The SB7b WAPS sample was also analyzed for chemical composition including noble metals and fissile constituents. At the Savannah River National Laboratory (SRNL) the 3-L Tank 40 SB7b sample was transferred from the shipping container into a 4-L high density polyethylene bottle and solids were allowed to settle over the weekend. Supernate was then siphoned off and circulated through the shipping container to complete the transfer of the sample. Following thorough mixing of the 3-L sample, a 558 g sub-sample was removed. This sub-sample was then utilized for all subsequent analytical samples. Eight separate aliquots of the slurry were digested, four with HNO{sub 3}/HCl (aqua regia) in sealed Teflon vessels and four with NaOH/Na{sub 2}O{sub 2} (alkali or peroxide fusion) using Zr crucibles. Two Analytical Reference Glass ? 1 (ARG-1) standards were digested along with a blank for each preparation. Each aqua regia digestion and blank was diluted to 1:100 mL with deionized water and submitted to Analytical Development (AD) for inductively coupled plasma ? atomic emission spectroscopy (ICP-AES) analysis, inductively coupled plasma ? mass spectrometry (ICP-MS) analysis, atomic absorption spectroscopy (AA) for As and Se, and cold vapor atomic absorption spectroscopy (CV-AA) for Hg. Equivalent dilutions of the alkali fusion digestions and blank were submitted to AD for ICP-AES analysis. Tank 40 SB7b supernate was collected from a mixed slurry sample in the SRNL Shielded Cells and submitted to AD for ICP-AES, ion chromatography (IC), total base/free OH{sup -}/other base, total inorganic carbon/total organic carbon (TIC/TOC) analyses, and Cs-137 gamma scan. Weighted dilutions of slurry were submitted for IC, TIC/TOC, and total base/free OH-/other base analyses. Activities for U-233, U-235

  9. Chemical characterization of springtime submicrometer aerosol in Po Valley, Italy

    Directory of Open Access Journals (Sweden)

    S. Saarikoski

    2012-03-01

    Full Text Available The chemistry of submicron particles was investigated at San Pietro Capofiume (SPC measurement station in the Po Valley, Italy, in spring 2008. The measurements were performed by using both off-line and on-line instruments. Organic carbon (OC and elemental carbon, organic acids and biomass burning tracers were measured off-line by using a 24-h PM1 filter sampling. More detailed particle chemistry was achieved by using an Aerodyne high resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS and analyzing the data by positive matrix factorization (PMF. Oxalic acid had the highest concentrations of organic acids (campaign-average 97.4 ng m−3 followed by methane sulfonic, formic, malonic, and malic acids. Samples were also analyzed for glyoxylic, succinic, azelaic and maleic acids. In total, the nine acids composed 1.9 and 3.8% of OC and water-soluble OC, respectively (average, in terms of carbon atoms. Levoglucosan concentration varied from 17.7 to 495 ng m−3 with the concentration decreasing in the course of the campaign most likely due to the reduced use of domestic heating with wood. Six factors were found for organic aerosol (OA at SPC by PMF: hydrocarbon-like OA (HOA, biomass burning OA (BBOA, nitrogen-containing OA (N-OA and three different oxygenated OAs (OOA-a, OOA-b and OOA-c. Most of the OA mass was composed of OOA-a, HOA and OOA-c (26, 24 and 22%, respectively followed by OOA-b (13%, BBOA (8% and N-OA (7%. As expected, OOAs were the most oxygenated factors with organic matter:organic carbon (OM:OC ratios ranging from 1.9 to 2.2. The diurnal variability of the aerosol chemical composition was greatly affected by the boundary layer meteorology. Specifically, the effect of the nocturnal layer break-up in morning hours was most evident for nitrate and N-OA indicating that these compounds originated mainly from the local sources in the Po Valley. For sulfate and OOA-a the concentration did not

  10. Chemical characterization of marajoara ceramics; Caracterizacao quimica da ceramica marajoara

    Energy Technology Data Exchange (ETDEWEB)

    Toyota, Rosimeiri Galbiati

    2009-07-01

    In this study the elemental concentration of Ce, Co, Cr, Cs, Eu, Fe, Hf, K, La, Lu, Na, Nd, Rb, Sc, Sm, Ta, Tb, Th, U, Yb and Zn were determined by instrumental neutron activation analysis (INAA) in 204 fragments of Marajoara archaeological ceramics, of which 156 were provided by the Archaeology and Ethnology Museum of Sao Paulo University (MAE) and 48 were provided by Dr. Denise Pahl Schaan, Marajo Museum curator. Also, 9 contemporary ceramics produced and marketed at Marajo Island were analyzed. Electron paramagnetic resonance (EPR) analyses were performed in 8 archaeological samples and 1 contemporary sample in order to identify the burning temperature of the samples. X-ray diffraction (XRD) analyses were performed in 13 archaeological samples and 2 contemporary samples for the investigation of their mineralogical composition. Mahalanobis distance was used for the study of outlier while modified filter was used for the study of the temper added to the ceramic paste. Result interpretation was performed using cluster analysis, principal components analysis and discriminant analysis. Procrustes analysis was used for variable selection and it showed that the Ce, Fe, Eu, Hf, K and Th variables are adequate for the characterization of the analyzed samples. The comparative study among the archaeological and contemporary ceramics showed the arrangement of two well-defined and close groups for the archaeological samples and a third, distant group for the contemporary ones. This result indicates that the archaeological and contemporary ceramics differ in their composition. EPR and XRD analysis were inconclusive for the differentiation of archaeological and contemporary ceramics. (author)

  11. Microencapsulation of phosphogypsum into a sulfur polymer matrix: Physico-chemical and radiological characterization

    Energy Technology Data Exchange (ETDEWEB)

    Lopez, Felix A., E-mail: flopez@cenim.csic.es [Centro Nacional de Investigaciones Metalurgicas (CENIM), CSIC, Avda. Gregorio del Amo, 8, 28040 Madrid (Spain); Gazquez, Manuel [Departamento de Fisica Aplicada, Universidad de Huelva, Campus de El Carmen, 21071 Huelva (Spain); Alguacil, Francisco Jose [Centro Nacional de Investigaciones Metalurgicas (CENIM), CSIC, Avda. Gregorio del Amo, 8, 28040 Madrid (Spain); Bolivar, Juan Pedro [Departamento de Fisica Aplicada, Universidad de Huelva, Campus de El Carmen, 21071 Huelva (Spain); Garcia-Diaz, Irene [Centro Nacional de Investigaciones Metalurgicas (CENIM), CSIC, Avda. Gregorio del Amo, 8, 28040 Madrid (Spain); Lopez-Coto, Israel [Departamento de Fisica Aplicada, Universidad de Huelva, Campus de El Carmen, 21071 Huelva (Spain)

    2011-08-15

    Highlights: {yields} Microencapsulation of phosphogypsum residues into a sulfur polymer matrix. {yields} Inertization of a waste material. {yields} Radiological characterization of the as built new material (phosphogypsum plus sulfur polymer matrix). - Abstract: The aim of this work is to prepare a new type of phosphogypsum-sulfur polymer cements (PG-SPC) to be utilised in the manufacture of building materials. Physico-chemical and radiological characterization was performed in phosphogypsum and phosphogypsum-sulfur polymer concretes and modeling of exhalation rates has been also carried out. An optimized mixture of the materials was obtained, the solidified material with optimal mixture (sulfur/phosphogypsum = 1:0.9, phosphogypsum dosage = 10-40 wt.%) results in highest strength (54-62 MPa) and low total porosity (2.8-6.8%). The activity concentration index (I) in the PG-SPC is lower than the reference value in the most international regulations and; therefore, these cements can be used without radiological restrictions in the manufacture of building materials. Under normal conditions of ventilation, the contribution to the expected radon indoor concentration in a standard room is below the international recommendations, so the building materials studied in this work can be applied to houses built up under normal ventilation conditions. Additionally, and taking into account that the PG is enriched in several natural radionuclides as {sup 226}Ra, the leaching experiments have demonstrated that environmental impact of the using of SPCs cements with PG is negligible.

  12. Amazonian Buriti oil: chemical characterization and antioxidant potential

    Directory of Open Access Journals (Sweden)

    Speranza, P.

    2016-06-01

    Full Text Available Buriti oil is an example of an Amazonian palm oil of economic importance. The local population uses this oil for the prevention and treatment of different diseases; however, there are few studies in the literature that evaluate its properties. In this study, detailed chemical and antioxidant properties of Buriti oil were determined. The predominant fatty acid was oleic acid (65.6% and the main triacylglycerol classes were tri-unsaturated (50.0% and di-unsaturated-mono-saturated (39.3% triacylglycerols. The positional distribution of the classes of fatty acids on the triacylglycerol backbone indicated a saturated and unsaturated fatty acid relationship similar in the three-triacylglycerol positions. All tocopherol isomers were present, with a total content of 2364.1 mg·kg−1. α-tocopherol constitutes 48% of the total tocopherol content, followed by γ- tocopherol (45%. Total phenolic (107.0 mg gallic acid equivalent·g−1 oil and β-carotene (781.6 mg·kg−1 were particularly high in this oil. The highest antioxidant activity against the free radical 1,1-diphenyl-2-picrylhydrazyl (DPPH was obtained at an oil concentration of 50 mg·mL−1 (73.15%. The antioxidant activity evaluated by the Oxygen Radical Absorbance Capacity (ORAC was 95.3 μmol Trolox equivalent·g−1 oil. These results serve to present Buriti oil as an Amazonian resource for cosmetic, food and pharmaceuticals purposes.El aceite de Buriti es un ejemplo de aceite de palma amazónica de gran importancia económica. La población local utiliza este aceite para la prevención y el tratamiento de diferentes enfermedades; sin embargo, hay pocos estudios científicos que evalúen sus propiedades. En este estudio, se determinaron las propiedades antioxidantes del aceite de Buriti. El ácido graso predominante fue el oleico (65,6 % y las principales clases de triglicéridos fueron tri-insaturadas (50,0 % y Di-insaturados-mono-saturada (39,3 %. La distribución posicional de las

  13. SELECTING SAGITTARIUS: IDENTIFICATION AND CHEMICAL CHARACTERIZATION OF THE SAGITTARIUS STREAM

    Energy Technology Data Exchange (ETDEWEB)

    Hyde, E. A. [University of Western Sydney, Locked Bag 1797, Penrith South DC, NSW 1797 (Australia); Keller, S. [Research School of Astronomy and Astrophysics, Australian National University, Canberra, ACT 2601 (Australia); Zucker, D. B. [Macquarie University, Physics and Astronomy, NSW 2109 (Australia); Ibata, R.; Siebert, A. [Observatoire astronomique de Strasbourg, Université de Strasbourg, CNRS, UMR 7550, 11 rue de l’Université, F-67000 Strasbourg (France); Lewis, G. F.; Conn, A. R. [Sydney Institute for Astronomy, School of Physics, The University of Sydney, NSW 2006 (Australia); Penarrubia, J. [ROE, The University of Edinburgh, Institute for Astronomy, Edinburgh EH9 3HJ (United Kingdom); Irwin, M.; Gilmore, G. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Lane, R. R. [Departamento de Astronomía Universidad de Concepción, Casilla 160 C, Concepción (Chile); Koch, A. [Landessternwarte, Zentrum für Astronomie der Universität Heidelberg, Königstuhl 12, D-69117 Heidelberg (Germany); Diakogiannis, F. I. [International Center for Radio Astronomy Research, University of Western Australia, 35 Stirling Highway, Crawley, WA 6009 (Australia); Martell, S., E-mail: E.Hyde@uws.edu.au [Department of Astrophysics, School of Physics, University of New South Wales, Sydney, NSW 2052 (Australia)

    2015-06-01

    Wrapping around the Milky Way, the Sagittarius stream is the dominant substructure in the halo. Our statistical selection method has allowed us to identify 106 highly likely members of the Sagittarius stream. Spectroscopic analysis of metallicity and kinematics of all members provides us with a new mapping of the Sagittarius stream. We find correspondence between the velocity distribution of stream stars and those computed for a triaxial model of the Milky Way dark matter halo. The Sagittarius trailing arm exhibits a metallicity gradient, ranging from −0.59 to −0.97 dex over 142°. This is consistent with the scenario of tidal disruption from a progenitor dwarf galaxy that possessed an internal metallicity gradient. We note high metallicity dispersion in the leading arm, causing a lack of detectable gradient and possibly indicating orbital phase mixing. We additionally report on a potential detection of the Sextans dwarf spheroidal in our data.

  14. 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.

  15. Implementation and evaluation of an array of chemical solvers in a global chemical transport model

    Directory of Open Access Journals (Sweden)

    M. Lee

    2009-03-01

    Full Text Available This paper discusses the implementation and performance of an array of gas-phase chemistry solvers for the state-of-the-science GEOS-Chem global chemical transport model. The implementation is based on the Kinetic PreProcessor (KPP. Two perl parsers automatically generate the needed interfaces between GEOS-Chem and KPP, and allow access to the chemical simulation code without any additional programming effort. This work illustrates the potential of KPP to positively impact global chemical transport modeling by providing additional functionality as follows. (1 The user can select a highly efficient numerical integration method from an array of solvers available in the KPP library. (2 KPP offers extreme flexibility for studies that involve changing the chemical mechanism (e.g., a set of additional reactions is automatically translated into efficient code and incorporated into a modified global model. (3 This work provides immediate access to tangent linear, continuous adjoint, and discrete adjoint chemical models, with applications to sensitivity analysis and data assimilation.

  16. Characterization and Modeling of Network Traffic

    DEFF Research Database (Denmark)

    Shawky, Ahmed; Bergheim, Hans; Ragnarsson, Olafur

    2011-01-01

    This paper attempts to characterize and model backbone network traffic, using a small number of statistics. In order to reduce cost and processing power associated with traffic analysis. The parameters affecting the behaviour of network traffic are investigated and the choice is that inter......-arrival time, IP addresses, port numbers and transport protocol are the only necessary parameters to model network traffic behaviour. In order to recreate this behaviour, a complex model is needed which is able to recreate traffic behaviour based on a set of statistics calculated from the parameters values...

  17. 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...... not account for steric self-hindrance for tree-like structures. An important practical problem is how to obtain optimal and consistent parameters. Moreover, multifunctional associating molecules represent a special challenge. In this work two equations of state using the SAFT theory for association are used...

  18. Chemical Characterization of Different Sumac and Pomegranate Extracts Effective against Botrytis cinerea Rots

    OpenAIRE

    Romeo, Flora V.; Gabriele Ballistreri; Simona Fabroni; Sonia Pangallo; Maria Giulia Li Destri Nicosia; Leonardo Schena; Paolo Rapisarda

    2015-01-01

    Pomegranate (Punica granatum L.) peel and sumac (Rhus coriaria L.) fruit and leaf extracts were chemically characterized and their ability to inhibit table grape (cv. Italia) rots caused by Botrytis cinerea was evaluated on artificially inoculated berries. Different extraction methods were applied and extracts were characterized through Ultra Fast High Performance Liquid Chromatography coupled to Photodiode array detector and Electrospray ionization Mass spectrometer (UPLC-PDA-ESI/MSn) for th...

  19. Bayesian molecular design with a chemical language model.

    Science.gov (United States)

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

    2017-03-09

    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.

  20. Cleaner combustion developing detailed chemical kinetic models

    CERN Document Server

    Battin-Leclerc, Frédérique; Blurock, Edward

    2013-01-01

    This overview compiles the on-going research in Europe to enlarge and deepen the understanding of the reaction mechanisms and pathways associated with the combustion of an increased range of fuels. Focus is given to the formation of a large number of hazardous minor pollutants and the inability of current combustion models to predict the  formation of minor products such as alkenes, dienes, aromatics, aldehydes and soot nano-particles which have a deleterious impact on both the environment and on human health. Cleaner Combustion describes, at a fundamental level, the reactive chemistry of min

  1. Visual Basic and Excel in Chemical Modeling

    Science.gov (United States)

    Kaess, Michael; Easter, Jesse; Cohn, Kim

    1998-05-01

    A series of modules were prepared to model some topics in molecular mechanics and computational chemistry. In order to make modules that would be useful in personal, academic or professional situations and to make them easy to use on both IBM and Macintosh compatible computers as well as require little or no computational, advanced mathematical or programming skills we settled on Microsoft Excel as the program of choice. The release of Excel 5.0 incorporates Visual Basic. This allows the use of custom commands, menus, dialog boxes, buttons and custom on-line help.

  2. 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

    curves which is established from a set of mathematical criteria. The chemical degradation is modelled with the geochemical code iphreeqc, which provides a general tool for evaluating different paste compositions. The governing system of equations is solved by the finite element method with a Newton......-Raphson iteration scheme arising from the non-linearity. The overall model is a transient problem, solved using a single parameter formulation. The sorption hysteresis and chemical equilibrium is included as source or sink terms. The advantages with this formulation is that each node in the discrete system has......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...

  3. Two-Compartment Pharmacokinetic Models for Chemical Engineers

    Science.gov (United States)

    Kanneganti, Kumud; Simon, Laurent

    2011-01-01

    The transport of potassium permanganate between two continuous-stirred vessels was investigated to help chemical and biomedical engineering students understand two-compartment pharmacokinetic models. Concepts of modeling, mass balance, parameter estimation and Laplace transform were applied to the two-unit process. A good agreement was achieved…

  4. 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.

  5. 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.

  6. Hydrogeochemical modeling of groundwater chemical environmental evolution in Hebei Plain

    Institute of Scientific and Technical Information of China (English)

    郭永海; 沈照理; 钟佐燊

    1997-01-01

    Using the hydrogeochemical modeling method, the groundwater chemical environmental problems of the Hebei Plain which involve increasing of hardness and total dissolved solids in piedmont area and mixing of saline water with fresh water in middle-eastern area are studied. The water-rock interactions and mass transfer along a ground-water flow path and in mixing processes are calculated. Thus the evolution mechanisms of the groundwater chemical environment are brought to light.

  7. Application of Detailed Chemical Kinetics to Combustion Instability Modeling

    Science.gov (United States)

    2016-01-04

    under two different conditions corresponding to marginally stable and unstable operation in order to evaluate the performance of the chemical kinetics...instability is a complex interaction between acoustics and the heat release due to combustion.In rocket engines, which are acoustically compact, there is...and amplitudes remains a challenge. The present article is an attempt towards addressing such discrepancies by enhancing the chemical kinetics model

  8. Chemical Characterization, Antioxidant and Enzymatic Activity of Brines from Scandinavian Marinated Herring Products

    DEFF Research Database (Denmark)

    Gringer, Nina; Osman, Ali; Nielsen, Henrik Hauch;

    2014-01-01

    Brines generated during the last marination step in the production of marinated herring (Clupea harengus) were chemically characterized and analyzed for antioxidant and enzyme activities. The end-products were vinegar cured, spice cured and traditional barrel-salted herring with either salt...

  9. Extraction and Characterization of Chemical Compounds in Coelaenomenodera elaeidis (Coleoptera: Chrysomelidae)

    Science.gov (United States)

    To elucidate the characterization of probable pheromone chemical compounds in Coelaenomenodera elaeidis Mlk., volatile samples were collected and subjected to gas chromatographic-mass spectrometric analyses. These compounds were contained in active fractions: Butylated hydroxytoluene (C15H24O); 4, 4...

  10. CHARACTERIZATION OF ACTIVATED CARBONS' PHYSICAL AND CHEMICAL PROPERTIES IN RELATION TO THEIR MERCURY ADSORPTION

    Science.gov (United States)

    The paper gives results of a characterization of the physical and chemical properties of the activated carbons used for elemental mercury (Hgo) adsorption, in order to understand the role of oxygen surface functional groups on the mechanism of Hgo adsorption by activated carbons....

  11. Nanostructured PLD-grown gadolinia doped ceria: Chemical and structural characterization by transmission electron microscopy techniques

    DEFF Research Database (Denmark)

    Rodrigo, Katarzyna Agnieszka; Wang, Hsiang-Jen; Heiroth, Sebastian;

    2011-01-01

    The morphology as well as the spatially resolved elemental and chemical characterization of 10 mol% gadolinia doped ceria (CGO10) structures prepared by pulsed laser deposition (PLD) technique are investigated by scanning transmission electron microscopy accompanied with electron energy loss spec...

  12. Characterization, Modeling, Monitoring and Remediation of Radionuclides in the Subsurface

    Science.gov (United States)

    Nicholson, T. J.; Cady, R.

    2009-12-01

    NRC sponsors research to identify and assess characterization, modeling, monitoring and remediation methods used to quantify and evaluate radionuclide release and migration in the subsurface. The need for and selection of remediation methods is based on a dose assessment to determine compliance with regulatory criteria. If remediation is warranted, the choice of remediation methods is based upon site- and source-characterization data. This data is integrated in a Conceptual Site Model (CSM). The assumptions and parameterization of the CSM are tested using a program of field tests and confirmatory monitoring. In particular, the features, events and processes in the unsaturated zone where many leaks and spills originate need characterization and confirmatory monitoring. The choice of the remediation method, if warranted, is based upon the confirmed CSM and the monitoring baseline. Remediation strategies being considered are: in situ bioremediation; pump, treat, monitor and release; monitored natural attenuation. Successful remediation strategies include monitoring programs to determine their efficacy. This monitoring is coupled to performance assessment models using performance indicators (PIs). These PIs provide a measurable indication of remediation performance, and are derived from analysis of the CSM and the hydrologic, chemical and microbial functions of the chosen remediation method. Case studies illustrate these observations and provide detailed examples of CSMs and PIs.

  13. Modelling of variability of the chemically peculiar star phi Draconis

    CERN Document Server

    Prvák, Milan; Krtička, Jiří; Mikulášek, Zdeněk; Lüftinger, T

    2015-01-01

    Context: The presence of heavier chemical elements in stellar atmospheres influences the spectral energy distribution (SED) of stars. An uneven surface distribution of these elements, together with flux redistribution and stellar rotation, are commonly believed to be the primary causes of the variability of chemically peculiar (CP) stars. Aims: We aim to model the photometric variability of the CP star PHI Dra based on the assumption of inhomogeneous surface distribution of heavier elements and compare it to the observed variability of the star. We also intend to identify the processes that contribute most significantly to its photometric variability. Methods: We use a grid of TLUSTY model atmospheres and the SYNSPEC code to model the radiative flux emerging from the individual surface elements of PHI Dra with different chemical compositions. We integrate the emerging flux over the visible surface of the star at different phases throughout the entire rotational period to synthesise theoretical light curves of...

  14. CHEMICAL REACTIONS SIMULATED BY GROUND-WATER-QUALITY MODELS.

    Science.gov (United States)

    Grove, David B.; Stollenwerk, Kenneth G.

    1987-01-01

    Recent literature concerning the modeling of chemical reactions during transport in ground water is examined with emphasis on sorption reactions. The theory of transport and reactions in porous media has been well documented. Numerous equations have been developed from this theory, to provide both continuous and sequential or multistep models, with the water phase considered for both mobile and immobile phases. Chemical reactions can be either equilibrium or non-equilibrium, and can be quantified in linear or non-linear mathematical forms. Non-equilibrium reactions can be separated into kinetic and diffusional rate-limiting mechanisms. Solutions to the equations are available by either analytical expressions or numerical techniques. Saturated and unsaturated batch, column, and field studies are discussed with one-dimensional, laboratory-column experiments predominating. A summary table is presented that references the various kinds of models studied and their applications in predicting chemical concentrations in ground waters.

  15. Radiological, physical, and chemical characterization of transuranic wastes stored at the Idaho National Engineering Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Apel, M.L.; Becker, G.K.; Ragan, Z.K.; Frasure, J.; Raivo, B.D.; Gale, L.G.; Pace, D.P.

    1994-03-01

    This document provides radiological, physical and chemical characterization data for transuranic radioactive wastes and transuranic radioactive and hazardous (i.e., mixed) wastes stored at the Idaho National Engineering Laboratory and considered for treatment under the Private Sector Participation Initiative Program (PSPI). Waste characterization data are provided in the form of INEL Waste Profile Sheets. These documents provide, for each content code, information on waste identification, waste description, waste storage configuration, physical/chemical waste composition, radionuclide and associated alpha activity waste characterization data, and hazardous constituents present in the waste. Information is provided for 139 waste streams which represent an estimated total volume of 39,380{sup 3} corresponding to a total mass of approximately 19,000,000 kg. In addition, considerable information concerning alpha, beta, gamma, and neutron source term data specific to Rocky Flats Plant generated waste forms stored at the INEL are provided to assist in facility design specification.

  16. The Chemistry of Atmosphere-Forest Exchange (CAFE Model – Part 1: Model description and characterization

    Directory of Open Access Journals (Sweden)

    G. M. Wolfe

    2010-09-01

    Full Text Available We present the Chemistry of Atmosphere-Forest Exchange (CAFE model, a vertically-resolved 1-D chemical transport model designed to probe the details of near-surface reactive gas exchange. CAFE integrates all key processes, including turbulent diffusion, emission, deposition and chemistry, throughout the forest canopy and mixed layer. It is the first model of its kind to incorporate the Master Chemical Mechanism (MCM and a suite of reactions for the oxidation of monoterpenes and sesquiterpenes, providing a more comprehensive description of the oxidative chemistry occurring within and above the forest. We use CAFE to simulate a young Ponderosa pine forest in the Sierra Nevada, CA. Utilizing meteorological constraints from the BEARPEX-2007 field campaign, we assess the sensitivity of modeled fluxes to parameterizations of diffusion, laminar sublayer resistance and radiation extinction. To characterize the general chemical environment of this forest, we also present modeled mixing ratio profiles of biogenic hydrocarbons, hydrogen oxides and reactive nitrogen. The vertical profiles of these species demonstrate a range of structures and gradients that reflect the interplay of physical and chemical processes within the forest canopy, which can influence net exchange.

  17. The Chemistry of Atmosphere-Forest Exchange (CAFE Model – Part 1: Model description and characterization

    Directory of Open Access Journals (Sweden)

    G. M. Wolfe

    2011-01-01

    Full Text Available We present the Chemistry of Atmosphere-Forest Exchange (CAFE model, a vertically-resolved 1-D chemical transport model designed to probe the details of near-surface reactive gas exchange. CAFE integrates all key processes, including turbulent diffusion, emission, deposition and chemistry, throughout the forest canopy and mixed layer. CAFE utilizes the Master Chemical Mechanism (MCM and is the first model of its kind to incorporate a suite of reactions for the oxidation of monoterpenes and sesquiterpenes, providing a more comprehensive description of the oxidative chemistry occurring within and above the forest. We use CAFE to simulate a young Ponderosa pine forest in the Sierra Nevada, CA. Utilizing meteorological constraints from the BEARPEX-2007 field campaign, we assess the sensitivity of modeled fluxes to parameterizations of diffusion, laminar sublayer resistance and radiation extinction. To characterize the general chemical environment of this forest, we also present modeled mixing ratio profiles of biogenic hydrocarbons, hydrogen oxides and reactive nitrogen. The vertical profiles of these species demonstrate a range of structures and gradients that reflect the interplay of physical and chemical processes within the forest canopy, which can influence net exchange.

  18. Chemical modeling of acid-base properties of soluble biopolymers derived from municipal waste treatment materials.

    Science.gov (United States)

    Tabasso, Silvia; Berto, Silvia; Rosato, Roberta; Marinos, Janeth Alicia Tafur; Ginepro, Marco; Zelano, Vincenzo; Daniele, Pier Giuseppe; Montoneri, Enzo

    2015-02-04

    This work reports a study of the proton-binding capacity of biopolymers obtained from different materials supplied by a municipal biowaste treatment plant located in Northern Italy. One material was the anaerobic fermentation digestate of the urban wastes organic humid fraction. The others were the compost of home and public gardening residues and the compost of the mix of the above residues, digestate and sewage sludge. These materials were hydrolyzed under alkaline conditions to yield the biopolymers by saponification. The biopolymers were characterized by 13C NMR spectroscopy, elemental analysis and potentiometric titration. The titration data were elaborated to attain chemical models for interpretation of the proton-binding capacity of the biopolymers obtaining the acidic sites concentrations and their protonation constants. The results obtained with the models and by NMR spectroscopy were elaborated together in order to better characterize the nature of the macromolecules. The chemical nature of the biopolymers was found dependent upon the nature of the sourcing materials.

  19. Nahoon: Time-dependent gas-phase chemical model

    Science.gov (United States)

    Wakelam, V.

    2014-09-01

    Nahoon is a gas-phase chemical model that computes the chemical evolution in a 1D temperature and density structure. It uses chemical networks downloaded from the KInetic Database for Astrochemistry (KIDA) but the model can be adapted to any network. The program is written in Fortran 90 and uses the DLSODES (double precision) solver from the ODEPACK package to solve the coupled stiff differential equations. The solver computes the chemical evolution of gas-phase species at a fixed temperature and density and can be used in one dimension (1D) if a grid of temperature, density, and visual extinction is provided. Grains, both neutral and negatively charged, and electrons are considered as chemical species and their concentrations are computed at the same time as those of the other species. Nahoon contains a test to check the temperature range of the validity of the rate coefficients and avoid extrapolations outside this range. A test is also included to check for duplication of chemical reactions, defined over complementary ranges of temperature.

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

    DEFF Research Database (Denmark)

    Amiot, Fabien

    2007-01-01

    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, and displac......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...

  1. Combined physical and chemical nonequilibrium transport model for solution conduits.

    Science.gov (United States)

    Field, Malcolm S; Leij, Feike J

    2014-02-01

    Solute transport in karst aquifers is primarily constrained to relatively complex and inaccessible solution conduits where transport is often rapid, turbulent, and at times constrictive. Breakthrough curves generated from tracer tests in solution conduits are typically positively-skewed with long tails evident. Physical nonequilibrium models to fit breakthrough curves for tracer tests in solution conduits are now routinely employed. Chemical nonequilibrium processes are likely important interactions, however. In addition to partitioning between different flow domains, there may also be equilibrium and nonequilibrium partitioning between the aqueous and solid phases. A combined physical and chemical nonequilibrium (PCNE) model was developed for an instantaneous release similar to that developed by Leij and Bradford (2009) for a pulse release. The PCNE model allows for partitioning open space in solution conduits into mobile and immobile flow regions with first-order mass transfer between the two regions to represent physical nonequilibrium in the conduit. Partitioning between the aqueous and solid phases proceeds either as an equilibrium process or as a first-order process and represents chemical nonequilibrium for both the mobile and immobile regions. Application of the model to three example breakthrough curves demonstrates the applicability of the combined physical and chemical nonequilibrium model to tracer tests conducted in karst aquifers, with exceptionally good model fits to the data. The three models, each from a different state in the United States, exhibit very different velocities, dispersions, and other transport properties with most of the transport occurring via the fraction of mobile water. Fitting the model suggests the potentially important interaction of physical and chemical nonequilibrium processes.

  2. Extended Functional Groups (EFG: An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds

    Directory of Open Access Journals (Sweden)

    Elena S. Salmina

    2015-12-01

    Full Text Available The article describes a classification system termed “extended functional groups” (EFG, which are an extension of a set previously used by the CheckMol software, that covers in addition heterocyclic compound classes and periodic table groups. The functional groups are defined as SMARTS patterns and are available as part of the ToxAlerts tool (http://ochem.eu/alerts of the On-line CHEmical database and Modeling (OCHEM environment platform. The article describes the motivation and the main ideas behind this extension and demonstrates that EFG can be efficiently used to develop and interpret structure-activity relationship models.

  3. Nanostructural and Chemical Characterization of Supported Metal Oxide Catalysts by Aberration Corrected Analytical Electron Microscopy

    Science.gov (United States)

    Zhou, Wu

    In this thesis, aberration corrected STEM imaging and chemical analysis techniques have been extensively applied in the structural and chemical characterization of supported tungsten oxide catalysts in an attempt to reveal the structure-activity relationships at play in these catalyst systems. The supported WO3/ZrO2 solid acid catalyst system is a major focal point of this thesis, and detailed aberration-corrected STEM-HAADF imaging studies were performed on a systematic set of catalysts showing different level of catalytic performance. The nature of the catalytically most active WOx species was identified by correlating structural information, obtained from STEM-HAADF and in-situ optical spectroscopy studies, with catalytic testing results. Specifically, ˜1nm distorted Zr-WOx mixed oxide clusters were identified to be the most active species for both the methanol dehydration and n-pentane isomerization reactions in the WO3/ZrO2 catalyst system. The use of amorphous zirconia as a precursor support material makes it much easier to extract and incorporate Zr cations into the surface WOx clusters during calcination. The calcination temperature was also identified to also play an important role in the formation of these most active Zr-WOx clusters. When the calcination temperature is comparable to or higher than the 896K Huttig temperature of ZrO2 (at which surface ZrO x species have sufficient mobility to agglomerate and sinter), the chance for successful surface WOx and ZrOx intermixing is significantly increased. Based on this perceived structure-activity relationship, several new catalyst synthesis strategies were developed in an attempt to optimize the catalytic performance of WOx-based catalysts. We have demonstrated in Chapter 3 that co-impregnation of WOx and ZrOx precursors onto an inactive model WO3/ZrO2 catalyst, followed by a calcination treatment above the 896K Huttig temperature of ZrO 2, promotes the surface diffusion of ZrO2 and intermixing of Zr

  4. Characterization of Chemical Suicides in the United States and Its Adverse Impact on Responders and Bystanders

    Directory of Open Access Journals (Sweden)

    Ayana R. Anderson

    2016-11-01

    Full Text Available Introduction: A suicide trend that involves mixing household chemicals to produce hydrogen sulfide or hydrogen cyanide, commonly referred to as a detergent, hydrogen sulfide, or chemical suicide is a continuing problem in the United States (U.S.. Because there is not one database responsible for tracking chemical suicides, the actual number of incidents in the U.S. is unknown. To prevent morbidity and mortality associated with chemical suicides, it is important to characterize the incidents that have occurred in the U.S. Methods: The author analyzed data from 2011-2013 from state health departments participating in the Agency for Toxic Substances and Disease Registry’s National Toxic Substance Incidents Program (NTSIP. NTSIP is a web-based chemical incident surveillance system that tracks the public health consequences (e.g., morbidity, mortality from acute chemical releases. Reporting sources for NTSIP incidents typically include first responders, hospitals, state environmental agencies, and media outlets. To find chemical suicide incidents in NTSIP’s database, the author queried open text fields in the comment, synopsis, and contributing factors variables for potential incidents. Results: Five of the nine states participating in NTSIP reported a total of 22 chemical suicide incidents or attempted suicides during 2011-2013. These states reported a total of 43 victims: 15 suicide victims who died, seven people who attempted suicide but survived, eight responders, and four employees working at a coroner’s office; the remainder were members of the general public. None of the injured responders reported receiving HazMat technician-level training, and none had documented appropriate personal protective equipment. Conclusion: Chemical suicides produce lethal gases that can pose a threat to responders and bystanders. Describing the characteristics of these incidents can help raise awareness among responders and the public about the dangers of

  5. 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.

  6. 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

  7. Functional Characterization of a Porcine Emphysema Model

    DEFF Research Database (Denmark)

    Bruun, Camilla Sichlau; Jensen, Louise Kruse; Leifsson, Páll Skuli

    2013-01-01

    Lung emphysema is a central feature of chronic obstructive pulmonary disease (COPD), a frequent human disease worldwide. Cigarette smoking is the major cause of COPD, but genetic predisposition seems to be an important factor. Mutations in surfactant protein genes have been linked to COPD phenoty......).The pig model is comparable to human emphysema patients and the ITGB6−/− mouse model with respect to both morphology and functionality....... develop age-related lung emphysema due to lack of ITGB6-TGF-β1 regulation of the MMP12 expression.A mutated pig phenotype characterized by age-related lung emphysema and resembling the ITGB6−/− mouse has been described previously. To investigate the emphysema pathogenesis in this pig model, we examined...

  8. Microencapsulation of phosphogypsum into a sulfur polymer matrix: physico-chemical and radiological characterization.

    Science.gov (United States)

    López, Félix A; Gázquez, Manuel; Alguacil, Francisco José; Bolívar, Juan Pedro; García-Díaz, Irene; López-Coto, Israel

    2011-08-15

    The aim of this work is to prepare a new type of phosphogypsum-sulfur polymer cements (PG-SPC) to be utilised in the manufacture of building materials. Physico-chemical and radiological characterization was performed in phosphogypsum and phosphogypsum-sulfur polymer concretes and modeling of exhalation rates has been also carried out. An optimized mixture of the materials was obtained, the solidified material with optimal mixture (sulfur/phosphogypsum=1:0.9, phosphogypsum dosage=10-40 wt.%) results in highest strength (54-62 MPa) and low total porosity (2.8-6.8%). The activity concentration index (I) in the PG-SPC is lower than the reference value in the most international regulations and; therefore, these cements can be used without radiological restrictions in the manufacture of building materials. Under normal conditions of ventilation, the contribution to the expected radon indoor concentration in a standard room is below the international recommendations, so the building materials studied in this work can be applied to houses built up under normal ventilation conditions. Additionally, and taking into account that the PG is enriched in several natural radionuclides as (226)Ra, the leaching experiments have demonstrated that environmental impact of the using of SPCs cements with PG is negligible.

  9. Chemical characterization and source apportionment of PM2.5 in Beijing: seasonal perspective

    Directory of Open Access Journals (Sweden)

    R. Zhang

    2013-07-01

    Full Text Available In this study, 121 daily PM2.5 (aerosol particle with aerodynamic diameter less than 2.5 μm samples were collected from an urban site in Beijing in four months between April 2009 and January 2010 representing the four seasons. The samples were determined for various compositions, including elements, ions, and organic/elemental carbon. Various approaches, such as chemical mass balance, positive matrix factorization (PMF, trajectory clustering, and potential source contribution function (PSCF, were employed for characterizing aerosol speciation, identifying likely sources, and apportioning contributions from each likely source. Our results have shown distinctive seasonality for various aerosol speciations associated with PM2.5 in Beijing. Soil dust waxes in the spring and wanes in the summer. Regarding the secondary aerosol components, inorganic and organic species may behave in different manners. The former preferentially forms in the hot and humid summer via photochemical reactions, although their precursor gases, such as SO2 and NOx, are emitted much more in winter. The latter seems to favorably form in the cold and dry winter. Synoptic meteorological and climate conditions can overwhelm the emission pattern in the formation of secondary aerosols. The PMF model identified six main sources: soil dust, coal combustion, biomass burning, traffic and waste incineration emission, industrial pollution, and secondary inorganic aerosol. Each of these sources has an annual mean contribution of 16, 14, 13, 3, 28, and 26%, respectively, to PM2.5. However, the relative contributions of these identified sources significantly vary with changing seasons. The results of trajectory clustering and the PSCF method demonstrated that regional sources could be crucial contributors to PM pollution in Beijing. In conclusion, we have unraveled some complex aspects of the pollution sources and formation processes of PM2.5 in Beijing. To our knowledge, this is the first

  10. Chemical characterization and source apportionment of PM2.5 in Beijing: seasonal perspective

    Directory of Open Access Journals (Sweden)

    R. Zhang

    2013-04-01

    Full Text Available In this study, 121 daily PM2.5 (aerosol particle with aerodynamic diameter less than 2.5 μm samples were collected from an urban site in Beijing in four months between April 2009 and January 2010 representing the four seasons. The samples were determined for various compositions, including elements, ions, and organic/elemental carbon. Various approaches, such as chemical mass balance, positive matrix factorization (PMF, trajectory clustering, and potential source contribution function (PSCF, were employed for characterizing aerosol speciation, identifying likely sources, and apportioning contributions from each likely source. Our results have shown distinctive seasonalities for various aerosol speciations associated with PM2.5 in Beijing. Soil dust waxes in the spring and wanes in the summer. Regarding the secondary aerosol components, inorganic and organic species may behave in different manners. The former preferentially forms in the hot and humid summer via photochemical reactions, although their precursor gases, such as SO2 and NOx, are emitted much more in winter. The latter seems to favorably form in the cold and dry winter. Synoptic meteorological and climate conditions can overwhelm the emission pattern in the formation of secondary aerosols. The PMF model identified six main sources: soil dust, coal combustion, biomass burning, traffic and waste incineration emission, industrial pollution, and secondary inorganic aerosol. Each of these sources has an annual mean contribution of 16, 14, 13, 3, 28, and 26%, respectively, to PM2.5. However, the relative contributions of these identified sources significantly vary with changing seasons. The results of trajectory clustering and the PSCF method demonstrated that regional sources could be crucial contributors to PM pollution in Beijing. In conclusion, we have unraveled some complex aspects of the pollution sources and formation processes of PM2.5 in Beijing. To our knowledge, this study is

  11. Chemical characterization and source apportionment of PM2.5 in Beijing: seasonal perspective

    Science.gov (United States)

    Zhang, R.; Jing, J.; Tao, J.; Hsu, S.-C.; Wang, G.; Cao, J.; Lee, C. S. L.; Zhu, L.; Chen, Z.; Zhao, Y.; Shen, Z.

    2013-07-01

    In this study, 121 daily PM2.5 (aerosol particle with aerodynamic diameter less than 2.5 μm) samples were collected from an urban site in Beijing in four months between April 2009 and January 2010 representing the four seasons. The samples were determined for various compositions, including elements, ions, and organic/elemental carbon. Various approaches, such as chemical mass balance, positive matrix factorization (PMF), trajectory clustering, and potential source contribution function (PSCF), were employed for characterizing aerosol speciation, identifying likely sources, and apportioning contributions from each likely source. Our results have shown distinctive seasonality for various aerosol speciations associated with PM2.5 in Beijing. Soil dust waxes in the spring and wanes in the summer. Regarding the secondary aerosol components, inorganic and organic species may behave in different manners. The former preferentially forms in the hot and humid summer via photochemical reactions, although their precursor gases, such as SO2 and NOx, are emitted much more in winter. The latter seems to favorably form in the cold and dry winter. Synoptic meteorological and climate conditions can overwhelm the emission pattern in the formation of secondary aerosols. The PMF model identified six main sources: soil dust, coal combustion, biomass burning, traffic and waste incineration emission, industrial pollution, and secondary inorganic aerosol. Each of these sources has an annual mean contribution of 16, 14, 13, 3, 28, and 26%, respectively, to PM2.5. However, the relative contributions of these identified sources significantly vary with changing seasons. The results of trajectory clustering and the PSCF method demonstrated that regional sources could be crucial contributors to PM pollution in Beijing. In conclusion, we have unraveled some complex aspects of the pollution sources and formation processes of PM2.5 in Beijing. To our knowledge, this is the first systematic study

  12. On matrix model partition functions for QCD with chemical potential

    CERN Document Server

    Akemann, G; Vernizzi, G

    2004-01-01

    Partition functions of two different matrix models for QCD with chemical potential are computed for an arbitrary number of quark and complex conjugate anti-quark flavors. In the large-N limit of weak nonhermiticity complete agreement is found between the two models. This supports the universality of such fermionic partition functions, that is of products of characteristic polynomials in the complex plane. In the strong nonhermiticity limit agreement is found for an equal number of quark and conjugate flavours. For a general flavor content the equality of partition functions holds only for small chemical potential. The chiral phase transition is analyzed for an arbitrary number of quarks, where the free energy presents a discontinuity of first order at a critical chemical potential. In the case of nondegenerate flavors there is first order phase transition for each separate mass scale.

  13. An integrated fluid-chemical model towards modeling the formation of intra-luminal thrombus in abdominal aortic aneurysms

    Directory of Open Access Journals (Sweden)

    Jacopo eBiasetti

    2012-07-01

    Full Text Available Abdominal Aortic Aneurysms (AAAs are frequently characterized by the presenceof an Intra-Luminal Thrombus (ILT known to influence biochemically and biomechanicallytheir evolution. ILT progression mechanism is still unclear and little is known regardingthe impact on this mechanism of the chemical species transported by blood flow.Chemical agonists and antagonists of platelets activation, aggregation, and adhesion andthe proteins involved in the coagulation cascade (CC may play an important role in ILTdevelopment. Starting from this assumption, the evolution of chemical species involvedin the CC, their relation to coherent vortical structures (VSs and their possible effect onILT evolution have been studied. To this end a fluido-chemical model that simulates theCC through a series of convection-diffusion-reaction (CDR equations has been developed.The model involves plasma-phase and surface bound enzymes and zymogens, and includesboth plasma-phase and membrane-phase reactions. Blood is modeled as a non-Newtonianincompressible fluid. VSs convect thrombin in the domain and lead to the high concentration observed in the distal portion of the AAA. This finding is in line with the clinicalobservations showing that the thickest ILT is usually seen in the distal AAA region. Theproposed model, due to its ability to couple the fluid and chemical domains, provides anintegrated mechanochemical picture that potentially could help unveil mechanisms of ILTformation and development.

  14. 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.

  15. Application of mass spectrometry in the characterization of chemicals in coal-derived liquids.

    Science.gov (United States)

    Liu, Fang-Jing; Fan, Maohong; Wei, Xian-Yong; Zong, Zhi-Min

    2016-04-13

    Coal-derived liquids (CDLs) are primarily generated from pyrolysis, carbonization, gasification, direct liquefaction, low-temperature extraction, thermal dissolution, and mild oxidation. CDLs are important feedstocks for producing value-added chemicals and clean liquid fuels as well as high performance carbon materials. Accordingly, the compositional characterization of chemicals in CDLs at the molecular level with advanced analytical techniques is significant for the efficient utilization of CDLs. Although reviews on advancements have been rarely reported, great progress has been achieved in this area by using gas chromatography/mass spectrometry (GC/MS), two-dimensional GC-time of flight mass spectrometry (GC × GC-TOFMS), and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). This review focuses on characterizing hydrocarbon, oxygen-containing, nitrogen-containing, sulfur-containing, and halogen-containing chemicals in various CDLs with these three mass spectrometry techniques. Small molecular (< 500 u), volatile and semi-volatile, and less polar chemicals in CDLs have been identified with GC/MS and GC × GC-TOFMS. By equipped with two-dimensional GC, GC × GC-TOFMS can achieve a clearly chromatographic separation of complex chemicals in CDLs without prior fractionation, and thus can overcome the disadvantages of co-elution and serious peak overlap in GC/MS analysis, providing much more compositional information. With ultrahigh resolving power and mass accuracy, FT-ICR MS reveals a huge number of compositionally distinct compounds assigned to various chemical classes in CDLs. It shows excellent performance in resolving and characterizing higher-molecular, less volatile, and polar chemicals that cannot be detected by GC/MS and GC × GC-TOFMS. The application of GC × GC-TOFMS and FT-ICR MS to chemical characterization of CDLs is not as prevalent as that of petroleum and largely remains to be developed in many respects

  16. Physico-chemical characterization of slag waste coming from GICC thermal power plant

    Energy Technology Data Exchange (ETDEWEB)

    Acosta, A.; Aineto, M.; Iglesias, I. [Laboratory of Applied Mineralogy, Universidad de Castilla-La Mancha, Ciudad Real Madrid (Spain); Romero, M.; Rincon, J.Ma. [The Glass-Ceramics Laboratory, Insituto Eduardo Torroja de Ciencias de la Construccion, CSIC, c/Serrano Galvache s/n, 28033, Madrid (Spain)

    2001-09-01

    The new gas installations of combined cycle (GICC) thermal power plants for production of electricity are more efficient than conventional thermal power plants, but they produce a high quantity of wastes in the form of slags and fly ashes. Nowadays, these by-products are stored within the production plants with, until now, no applications of recycling in other industrial processes. In order to evaluate the capability of these products for recycling in glass and ceramics inductory, an investigation for the full characterization has been made by usual physico-chemical methods such as: chemical analysis, mineralogical analysis by XRD, granulometry, BET, DTA/TG, heating microscopy and SEM/EDX.

  17. Geotechnical and Physico-Chemical Characterization of Low Lime Fly Ashes

    Directory of Open Access Journals (Sweden)

    Arif Ali Baig Moghal

    2013-01-01

    Full Text Available In order to explore the possibility of using low-lime fly ashes, the physical and chemical properties which have a direct bearing on their geotechnical and geoenvironmental behaviors have been investigated. In this paper, two types of low-lime fly ashes, originating from India, have been used. A brief account of various methods adopted in characterizing their physical, chemical, and geotechnical properties is presented. The relative importance of each of these properties in enhancing the bulk applicability of fly ashes has been brought out.

  18. Isolation and Characterization of the Chemical Constituents of Anacardium occidentale Cracked Bark

    Directory of Open Access Journals (Sweden)

    O. E. Fadeyi *

    2015-06-01

    Full Text Available The cracked bark of Anacardium occidentale were dried under ambient conditions, chopped into bits and the ethanolic extract of the cracked bark was obtained by cold extraction. Phytochemical screening was conducted to identify the types of secondary metabolites present using standard procedures. The profiles of the chemical constituents present were established using Thin Layer and Column Chromatography methods. Thus, pure chemical constituents were isolated from the cracked bark of Anacardium occidentale. The isolated compounds were characterized using FT-IR and their structures determined using data obtained from GC-MS spectrum.

  19. Spatial Stochastic Point Models for Reservoir Characterization

    Energy Technology Data Exchange (ETDEWEB)

    Syversveen, Anne Randi

    1997-12-31

    The main part of this thesis discusses stochastic modelling of geology in petroleum reservoirs. A marked point model is defined for objects against a background in a two-dimensional vertical cross section of the reservoir. The model handles conditioning on observations from more than one well for each object and contains interaction between objects, and the objects have the correct length distribution when penetrated by wells. The model is developed in a Bayesian setting. The model and the simulation algorithm are demonstrated by means of an example with simulated data. The thesis also deals with object recognition in image analysis, in a Bayesian framework, and with a special type of spatial Cox processes called log-Gaussian Cox processes. In these processes, the logarithm of the intensity function is a Gaussian process. The class of log-Gaussian Cox processes provides flexible models for clustering. The distribution of such a process is completely characterized by the intensity and the pair correlation function of the Cox process. 170 refs., 37 figs., 5 tabs.

  20. 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...

  1. 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.

  2. The Coupled Chemical and Physical Dynamics Model of MALDI

    Science.gov (United States)

    Knochenmuss, Richard

    2016-06-01

    The coupled physical and chemical dynamics model of ultraviolet matrix-assisted laser desorption/ionization (MALDI) has reproduced and explained a wide variety of MALDI phenomena. The rationale behind and elements of the model are reviewed, including the photophysics, kinetics, and thermodynamics of primary and secondary reaction steps. Experimental results are compared with model predictions to illustrate the foundations of the model, coupling of ablation and ionization, differences between and commonalities of matrices, secondary charge transfer reactions, ionization in both polarities, fluence and concentration dependencies, and suppression and enhancement effects.

  3. Computer-Aided Multiscale Modelling for Chemical Process Engineering

    DEFF Research Database (Denmark)

    Morales Rodriguez, Ricardo; Gani, Rafiqul

    2007-01-01

    T) for model translation, analysis and solution. The integration of ModDev, MoT and ICAS or any other external software or process simulator (using COM-Objects) permits the generation of different models and/or process configurations for purposes of simulation, design and analysis. Consequently, it is possible......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...... for model generation, analysis, solution and implementation is necessary for the development and application of the desired model-based approach for product-centric process design/analysis. This goal is achieved through the combination of a system for model development (ModDev), and a modelling tool (Mo...

  4. Evaluation of Artificial Intelligence Based Models for Chemical Biodegradability Prediction

    Directory of Open Access Journals (Sweden)

    Aleksandar Sabljic

    2004-12-01

    Full Text Available This study presents a review of biodegradability modeling efforts including a detailed assessment of two models developed using an artificial intelligence based methodology. Validation results for these models using an independent, quality reviewed database, demonstrate that the models perform well when compared to another commonly used biodegradability model, against the same data. The ability of models induced by an artificial intelligence methodology to accommodate complex interactions in detailed systems, and the demonstrated reliability of the approach evaluated by this study, indicate that the methodology may have application in broadening the scope of biodegradability models. Given adequate data for biodegradability of chemicals under environmental conditions, this may allow for the development of future models that include such things as surface interface impacts on biodegradability for example.

  5. Characterization of Cellulase Enzyme Inhibitors Formed During the Chemical Pretreatments of Rice Straw

    Science.gov (United States)

    Rajan, Kalavathy

    Production of fuels and chemicals from a renewable and inexpensive resource such as lignocellulosic biomass is a lucrative and sustainable option for the advanced biofuel and bio-based chemical platform. Agricultural residues constitute the bulk of potential feedstock available for cellulosic fuel production. On a global scale, rice straw is the largest source of agricultural residues and is therefore an ideal crop model for biomass deconstruction studies. Lignocellulosic biofuel production involves the processes of biomass conditioning, enzymatic saccharification, microbial fermentation and ethanol distillation, and one of the major factors affecting its techno-economic feasibility is the biomass recalcitrance to enzymatic saccharification. Preconditioning of lignocellulosic biomass, using chemical, physico-chemical, mechanical and biological pretreatments, is often practiced such that biomass becomes available to downstream processing. Pretreatments, such as dilute acid and hot water, are effective means of biomass conversion. However, despite their processing importance, preconditioning biomass also results in the production of carbohydrate and lignin degradation products that are inhibitory to downstream saccharification enzymes. The saccharification enzyme cocktail is made up of endo-cellulase, exo-cellulase and beta-glucosidase enzymes, whose role is to cleave cellulose polymers into glucose monomers. Specifically, endo-cellulase and exo-cellulase enzymes cleave cellulose chains in the middle and at the end, resulting in cellobiose molecules, which are hydrolyzed into glucose by beta-glucosidase. Unfortunately, degradation compounds generated during pretreatment inhibit the saccharification enzyme cocktail. Various research groups have identified specific classes of inhibitors formed during biomass pretreatment and have studied their inhibitory effect on the saccharification cocktail. These various research groups prepared surrogate solutions in an attempt to

  6. Synthesis, vapor growth, polymerization, and characterization of thin films of novel diacetylene derivatives of pyrrole. The use of computer modeling to predict chemical and optical properties of these diacetylenes and poly(diacetylenes)

    Science.gov (United States)

    Paley, M. S.; Frazier, D. O.; Abeledeyem, H.; Mcmanus, S. P.; Zutaut, S. E.

    1992-01-01

    In the present work two diacetylene derivatives of pyrrole which are predicted by semiempirical AM1 calculations to have very different properties, are synthesized; the polymerizability of these diacetylenes in the solid state is determined, and the results are compared to the computer predictions. Diacetylene 1 is novel in that the monomer is a liquid at room temperature; this may allow for the possibility of polymerization in the liquid state as well as the solid state. Thin poly(diacetylene) films are obtained from compound 1 by growing films of the monomer using vapor deposition and polymerizing with UV light; these films are then characterized. Interestingly, while the poly(diacetylene) from 1 does not possess good nonlinear optical properties, the monomer exhibits very good third-order effects (phase conjugation) in solution. Dilute acetone solutions of the monomer 1 give intensity-dependent refractive indices on the order of 10 exp -6 esu; these are 10 exp 6 times better than for CS2.

  7. 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

    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......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...

  8. Review of existing terrestrial bioaccumulation models and terrestrial bioaccumulation modeling needs for organic chemicals

    Science.gov (United States)

    Protocols for terrestrial bioaccumulation assessments are far less-developed than for aquatic systems. This manuscript reviews modeling approaches that can be used to assess the terrestrial bioaccumulation potential of commercial organic chemicals. Models exist for plant, inver...

  9. Modeling Warfare in Social Animals: A "Chemical" Approach

    Science.gov (United States)

    Santarlasci, Alisa; Martelloni, Gianluca; Frizzi, Filippo; Santini, Giacomo; Bagnoli, Franco

    2014-01-01

    We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus), but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones), our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters), allowing the development of more sophisticated models (e.g., spatial ones), with the goal of distinguishing collective effects from the strategic ones. PMID:25369269

  10. SDG-based Model Validation in Chemical Process Simulation

    Institute of Scientific and Technical Information of China (English)

    张贝克; 许欣; 马昕; 吴重光

    2013-01-01

    Signed direct graph (SDG) theory provides algorithms and methods that can be applied directly to chemical process modeling and analysis to validate simulation models, and is a basis for the development of a soft-ware environment that can automate the validation activity. This paper is concentrated on the pretreatment of the model validation. We use the validation scenarios and standard sequences generated by well-established SDG model to validate the trends fitted from the simulation model. The results are helpful to find potential problems, as-sess possible bugs in the simulation model and solve the problem effectively. A case study on a simulation model of boiler is presented to demonstrate the effectiveness of this method.

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

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    , polymers, mixtures as well as separation processes. The presentation will highlight the framework (ICAS software) for property modeling, the property models and issues such as prediction accuracy, flexibility, maintenance and updating of the database. Also, application issues related to the use of property......, they are not always available. Also, it may be too expensive to measure them or it may take too much time. In these situations and when repetitive calculations are involved (as in process simulation), it is useful to have appropriate models to reliably predict the needed properties. A collection of methods tools...... 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...

  12. Chemical Precipitation Synthesis of Ferric Chloride Doped Zinc Sulphide Nanoparticles and Their Characterization Studies

    OpenAIRE

    Theivasanthi, T.; Kartheeswari, N.; Alagar, M.

    2013-01-01

    Nanoparticles of Ferric Chloride doped ZnS has been synthesized by simple chemical precipitation method and characterized by XRD, SEM, UV-Vis analysis, Differential Thermal Analysis, Thermo Gravimetric Analysis and Differential Scanning Calorimetry. XRD patterns of the samples reveal particle size, specific surface area and the formation of cubic structure. The SEM images show that the cauliflower likes structure. Optical band gap values have been obtained from UV-Vis absorption spectra. It h...

  13. Chemical characterization and evaluation of biological activity of Cynara cardunculus extractable compounds

    OpenAIRE

    Ramos, Patrícia Alexandra Bogango

    2015-01-01

    The Mediterranean species Cynara cardunculus L. is recognized in the traditional medicine, for their hepatoprotective and choleretic effects. Biomass of C. cardunculus L. var. altilis (DC), or cultivated cardoon, may be explored not only for the production of energy and pulp fibers, but also for the extraction of bioactive compounds. The chemical characterization of extractable components, namely terpenic and phenolic compounds, may valorize the cultivated cardoon plantation, due to their ant...

  14. Chemical characterization of Lippia alba essential oil: an alternative to control green molds

    OpenAIRE

    Jasmina Glamočlija; Marina Soković; Vele Tešević; Giani Andrea Linde; Nelson Barros Colauto

    2011-01-01

    The essential oil of Lippia alba is reported as an antifungal against human pathogenic microorganisms but few articles report its use as an alternative to synthetic fungicides on green mould control. The objective of this study was to determine chemical characteristics of L. alba essential oil and its antifungal activity against green molds as an alternative to synthetic fungicides. Essential oil was extracted by Clevenger hydrodistillation, characterized by GC-MS analysis, and the structure ...

  15. Surface characterization and chemical analysis of bamboo substrates pretreated by alkali hydrogen peroxide.

    Science.gov (United States)

    Song, Xueping; Jiang, Yan; Rong, Xianjian; Wei, Wei; Wang, Shuangfei; Nie, Shuangxi

    2016-09-01

    The surface characterization and chemical analysis of bamboo substrates by alkali hydrogen peroxide pretreatment (AHPP) were investigated in this study. The results tended to manifest that AHPP prior to enzymatic and chemical treatment was potential for improving accessibility and reactivity of bamboo substrates. The inorganic components, organic solvent extractives and acid-soluble lignin were effectively removed by AHPP. X-ray photoelectron spectroscopy (XPS) analysis indicated that the surface of bamboo chips had less lignin but more carbohydrate after pre-treatment. Fiber surfaces became etched and collapsed, and more pores and debris on the substrate surface were observed with Scanning Electron Microscopy (SEM). Brenauer-Emmett-Teller (BET) results showed that both of pore volume and surface area were increased after AHPP. Although XRD analysis showed that AHPP led to relatively higher crystallinity, pre-extraction could overall enhance the accessibility of enzymes and chemicals into the bamboo structure.

  16. Nonlocal Nambu-Jona-Lasinio model and chiral chemical potential

    CERN Document Server

    Frasca, Marco

    2016-01-01

    We derive the critical temperature in a nonlocal Nambu-Jona-Lasinio model with the presence of a chiral chemical potential. The model we consider uses a form factor derived from recent studies of the gluon propagator in Yang-Mills theory and has the property to fit in excellent way the form factor arising from the instanton liquid picture for the vacuum of the theory. Nambu-Jona-Lasinio model is derived form quantum chromodynamics providing all the constants of the theory without any need for fits. We show that the critical temperature in this case always exists and increases as the square of the chiral chemical potential. The expression we obtain for the critical temperature depends on the mass gap that naturally arises from Yang-Mills theory at low-energy as also confirmed by lattice computations.

  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. Aesthetics of Chemical Products: Materials, Molecules, and Molecular Models

    Directory of Open Access Journals (Sweden)

    Joachim Schummer

    2003-03-01

    Full Text Available By comparing chemistry to art, chemists have recently made claims to the aesthetic value, even beauty, of some of their products. This paper takes these claims seriously and turns them into a systematic investigation of the aesthetics of chemical products. I distinguish three types of chemical products - materials, molecules, and molecular models - and use a wide variety of aesthetic theories suitable for an investigation of the corresponding sorts of objects. These include aesthetics of materials, idealistic aesthetics from Plato to Kant and Schopenhauer, psychological approaches of Ernst Gombrich and Rudolf Arnheim, and semiotic aesthetics of Nelson Goodman and Umberto Eco. Although the investigation does not support recent claims, I point out where aesthetics does and can play an import role in chemistry. Particularly, Eco's approach helps us understand that and how aesthetic experience can be a driving force in chemical research.

  19. Model-based target and background characterization

    Science.gov (United States)

    Mueller, Markus; Krueger, Wolfgang; Heinze, Norbert

    2000-07-01

    Up to now most approaches of target and background characterization (and exploitation) concentrate solely on the information given by pixels. In many cases this is a complex and unprofitable task. During the development of automatic exploitation algorithms the main goal is the optimization of certain performance parameters. These parameters are measured during test runs while applying one algorithm with one parameter set to images that constitute of image domains with very different domain characteristics (targets and various types of background clutter). Model based geocoding and registration approaches provide means for utilizing the information stored in GIS (Geographical Information Systems). The geographical information stored in the various GIS layers can define ROE (Regions of Expectations) and may allow for dedicated algorithm parametrization and development. ROI (Region of Interest) detection algorithms (in most cases MMO (Man- Made Object) detection) use implicit target and/or background models. The detection algorithms of ROIs utilize gradient direction models that have to be matched with transformed image domain data. In most cases simple threshold calculations on the match results discriminate target object signatures from the background. The geocoding approaches extract line-like structures (street signatures) from the image domain and match the graph constellation against a vector model extracted from a GIS (Geographical Information System) data base. Apart from geo-coding the algorithms can be also used for image-to-image registration (multi sensor and data fusion) and may be used for creation and validation of geographical maps.

  20. Merging curriculum design with chemical epistemology: A case of teaching and learning chemistry through modeling

    Science.gov (United States)

    Erduran, Sibel

    The central problem underlying this dissertation is the design of learning environments that enable the teaching and learning of chemistry through modeling. Significant role of models in chemistry knowledge is highlighted with a shift in emphasis from conceptual to epistemological accounts of models. Research context is the design and implementation of student centered Acids & Bases Curriculum, developed as part of Project SEPIA. Qualitative study focused on 3 curriculum activities conducted in one 7th grade class of 19 students in an urban, public middle school in eastern United States. Questions guiding the study were: (a) How can learning environments be designed to promote growth of chemistry knowledge through modeling? (b) What epistemological criteria facilitate learning of growth of chemistry knowledge through modeling? Curriculum materials, and verbal data from whole class conversations and student group interviews were analyzed. Group interviews consisted of same 4 students, selected randomly before curriculum implementation, and were conducted following each activity to investigate students' developing understandings of models. Theoretical categories concerning definition, properties and kinds of models as well as educational and chemical models informed curriculum design, and were redefined as codes in the analysis of verbal data. Results indicate more diversity of codes in student than teacher talk across all activities. Teacher concentrated on educational and chemical models. A significant finding is that model properties such as 'compositionality' and 'projectability' were not present in teacher talk as expected by curriculum design. Students did make reference to model properties. Another finding is that students demonstrate an understanding of models characterized by the seventeenth century Lemery model of acids and bases. Two students' developing understandings of models across curriculum implementation suggest that curriculum bears some change in

  1. Modeling and characterization of multiple coupled lines

    Science.gov (United States)

    Tripathi, Alok

    1999-10-01

    A configuration-oriented circuit model for multiple coupled lines in an inhomogeneous medium is developed and presented in this thesis. This circuit model consists of a network of uncoupled transmission lines and is readily modeled with simulation tools like LIBRA© and SPICE ©. It provides an equivalent circuit representation which is simple and topologically meaningful as compared to the model based on modal decomposition. The configuration-oriented model is derived by decomposing the immittance matrices associated with an n coupled line 2n-port system. Time- and frequency- domain simulations of typical coupled line multiports are included to exemplify the utility of the model. The model is useful for the simulation and design of general single and multilayer coupled line components, such as filters and couplers, and for the investigation of signal integrity issues including crosstalk in interconnects associated with high speed digital and mixed signal electronic modules and packages. It is shown that multiconductor lossless structures in an inhomogeneous medium can be characterized by multiport time-domain reflection (MR) measurements. A synthesis technique of an equivalent lossless (non-dispersive) uniform multiconductor n coupled lines (UMCL) 2n-port system from the measured discrete time-domain reflection response is presented. This procedure is based on the decomposition of the characteristic immittance matrices of the UMCL in terms of partial mode immittance matrices. The decomposition scheme leads to the discrete transition matrix function of a UMCL 2n-port system. This in turn establishes a relationship between the normal-mode parameters of the UMCL and the measured impulse reflection and transmission response. Equivalence between the synthesis procedure presented in this thesis and the solution of a special form of an algebraic Riccati matrix equation whose solution can lead to the normal-mode parameters and a real termination network is illustrated. In

  2. Modeling reservoir density underflow and interflow from a chemical spill

    Science.gov (United States)

    Gu, R.; McCutcheon, S.C.; Wang, P.-F.

    1996-01-01

    An integral simulation model has been developed for understanding and simulating the process of a density current and the transport of spilled chemicals in a stratified reservoir. The model is capable of describing flow behavior and mixing mechanisms in different flow regimes (plunging flow, underflow, and interflow). It computes flow rate, velocity, flow thickness, mixing parameterized by entrainment and dilution, depths of plunging, separation and intrusion, and time of travel. The model was applied to the Shasta Reservoir in northern California during the July 1991 Sacramento River chemical spill. The simulations were used to assist in the emergency response, confirm remediation measures, and guide data collection. Spill data that were available after the emergency response are used to conduct a postaudit of the model results. Predicted flow parameters are presented and compared with observed interflow intrusion depth, travel time, and measured concentrations of spilled chemicals. In the reservoir, temperature difference between incoming river flow and ambient lake water played a dominant role during the processes of flow plunging, separation, and intrusion. With the integral approach, the gross flow behavior can be adequately described and information useful in the analysis of contaminated flow in a reservoir after a spill is provided.

  3. 2-D Chemical-Dynamical Modeling of Venus's Sulfur Variability

    Science.gov (United States)

    Bierson, Carver J.; Zhang, Xi

    2016-10-01

    Over the last decade a combination of ground based and Venus Express observations have been made of the concentration of sulfur species in Venus's atmosphere, both above [1, 2] and below the clouds [3, 4]. These observations put constraints on both the vertical and meridional variations of the major sulfur species in Venus's atmosphere.. It has also been observed that SO2 concentrations varies on both timescales of hours and years [1,4]. The spatial and temporal distribution of tracer species is owing to two possibilities: mutual chemical interaction and dynamical tracer transport.Previous Chemical modeling of Venus's middle atmosphere has only been explored in 1-D. We will present the first 2-D (altitude and latitude) chemical-dynamical model for Venus's middle atmosphere. The sulfur chemistry is based on of the 1D model of Zhang et al. 2012 [5]. We do model runs over multiple Venus decades testing two scenarios: first one with varying sulfur fluxes from below, and second with secular dynamical perturbations in the atmosphere [6]. By comparing to Venus Express and ground based observations, we put constraints on the dynamics of Venus's middle atmosphere.References: [1] Belyaev et al. Icarus 2012 [2] Marcq et al. Nature geoscience, 2013 [3] Marcq et al. JGR:Planets, 2008 [4] Arney et al. JGR:Planets, 2014 [5] Zhang et al. Icarus 2012 [6] Parish et al. Icarus 2012

  4. Comparison of modeling approaches to prioritize chemicals based on estimates of exposure and exposure potential

    Science.gov (United States)

    Mitchell, Jade; Arnot, Jon A.; Jolliet, Olivier; Georgopoulos, Panos G.; Isukapalli, Sastry; Dasgupta, Surajit; Pandian, Muhilan; Wambaugh, John; Egeghy, Peter; Cohen Hubal, Elaine A.; Vallero, Daniel A.

    2014-01-01

    While only limited data are available to characterize the potential toxicity of over 8 million commercially available chemical substances, there is even less information available on the exposure and use-scenarios that are required to link potential toxicity to human and ecological health outcomes. Recent improvements and advances such as high throughput data gathering, high performance computational capabilities, and predictive chemical inherency methodology make this an opportune time to develop an exposure-based prioritization approach that can systematically utilize and link the asymmetrical bodies of knowledge for hazard and exposure. In response to the US EPA’s need to develop novel approaches and tools for rapidly prioritizing chemicals, a “Challenge” was issued to several exposure model developers to aid the understanding of current systems in a broader sense and to assist the US EPA’s effort to develop an approach comparable to other international efforts. A common set of chemicals were prioritized under each current approach. The results are presented herein along with a comparative analysis of the rankings of the chemicals based on metrics of exposure potential or actual exposure estimates. The analysis illustrates the similarities and differences across the domains of information incorporated in each modeling approach. The overall findings indicate a need to reconcile exposures from diffuse, indirect sources (far-field) with exposures from directly, applied chemicals in consumer products or resulting from the presence of a chemical in a microenvironment like a home or vehicle. Additionally, the exposure scenario, including the mode of entry into the environment (i.e. through air, water or sediment) appears to be an important determinant of the level of agreement between modeling approaches. PMID:23707726

  5. Mathematical Characterization of Protein Sequences Using Patterns as Chemical Group Combinations of Amino Acids

    Science.gov (United States)

    Choudhury, Pabitra Pal; Jana, Siddhartha Sankar

    2016-01-01

    Comparison of amino acid sequence similarity is the fundamental concept behind the protein phylogenetic tree formation. By virtue of this method, we can explain the evolutionary relationships, but further explanations are not possible unless sequences are studied through the chemical nature of individual amino acids. Here we develop a new methodology to characterize the protein sequences on the basis of the chemical nature of the amino acids. We design various algorithms for studying the variation of chemical group transitions and various chemical group combinations as patterns in the protein sequences. The amino acid sequence of conventional myosin II head domain of 14 family members are taken to illustrate this new approach. We find two blocks of maximum length 6 aa as ‘FPKATD’ and ‘Y/FTNEKL’ without repeating the same chemical nature and one block of maximum length 20 aa with the repetition of chemical nature which are common among all 14 members. We also check commonality with another motor protein sub-family kinesin, KIF1A. Based on our analysis we find a common block of length 8 aa both in myosin II and KIF1A. This motif is located in the neck linker region which could be responsible for the generation of mechanical force, enabling us to find the unique blocks which remain chemically conserved across the family. We also validate our methodology with different protein families such as MYOI, Myosin light chain kinase (MLCK) and Rho-associated protein kinase (ROCK), Na+/K+-ATPase and Ca2+-ATPase. Altogether, our studies provide a new methodology for investigating the conserved amino acids’ pattern in different proteins. PMID:27930687

  6. 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...

  7. 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.

  8. Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling

    Energy Technology Data Exchange (ETDEWEB)

    Baderna, Diego, E-mail: diego.baderna@marionegri.it [Laboratory of Environmental Chemistry and Toxicology, IRCCS – Istituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, 20156 Milan (Italy); Lomazzi, Eleonora [Laboratory of Environmental Chemistry and Toxicology, IRCCS – Istituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, 20156 Milan (Italy); Passoni, Alice [Unit of Analytical Instrumentation, IRCCS – Istituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, 20156 Milan (Italy); Pogliaghi, Alberto; Petoumenou, Maria Ifigeneia [Laboratory of Environmental Chemistry and Toxicology, IRCCS – Istituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, 20156 Milan (Italy); Bagnati, Renzo [Unit of Analytical Instrumentation, IRCCS – Istituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, 20156 Milan (Italy); Lodi, Marco [Laboratory of Environmental Chemistry and Toxicology, IRCCS – Istituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, 20156 Milan (Italy); Viarengo, Aldo; Sforzini, Susanna [Department of Sciences and Technological Innovation (DiSIT), University of Piemonte Orientale “A. Avogadro”, 15121 Alessandria (Italy); Benfenati, Emilio [Laboratory of Environmental Chemistry and Toxicology, IRCCS – Istituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, 20156 Milan (Italy); Fanelli, Roberto [Department of Environmental Health Sciences, IRCCS – Istituto di Ricerche Farmacologiche Mario Negri, Via Giuseppe La Masa 19, 20156 Milan (Italy)

    2015-10-15

    Highlights: • An integrated approach was applied to study three foaming agents. • Several compounds not reported on the safety data sheets were identified by HRMS. • Environmental impacts were investigated with a battery of biological assays. • An ecotoxicological ranking of the products was obtained. - Abstract: The construction of tunnels and rocks with mechanized drills produces several tons of rocky debris that are today recycled as construction material or as soil replacement for covering rocky areas. The lack of accurate information about the environmental impact of these excavated rocks and foaming agents added during the excavation process has aroused increasing concern for ecosystems and human health. The present study proposes an integrated approach to the assessment of the potential environmental impact of three foaming agents containing different anionic surfactants and other polymers currently on the market and used in tunnel boring machines. The strategy includes chemical characterization with high resolution mass spectrometry techniques to identify the components of each product, the use of in silico tools to perform a similarity comparison among these compounds and some pollutants already listed in regulatory frameworks to identify possible threshold concentrations of contamination, and the application of a battery of ecotoxicological assays to investigate the impact of each foaming mixture on model organisms of soil (higher plants and Eisenia andrei) and water communities (Daphnia magna). The study identified eleven compounds not listed on the material safety data sheets for which we have identified possible concentrations of contamination based on existing regulatory references. The bioassays allowed us to determine the no effect concentrations (NOAECs) of the three mixtures, which were subsequently used as threshold concentration for the product in its entirety. The technical mixtures used in this study have a different degree of toxicity

  9. Chemical characterization of atmospheric particles and source apportionment in the vicinity of a steelmaking industry

    Energy Technology Data Exchange (ETDEWEB)

    Almeida, S.M., E-mail: smarta@ctn.ist.utl.pt [Centro de Ciências e Tecnologias Nucleares, Instituto Superior Técnico, Universidade de Lisboa, Estrada Nacional 10, 139.7 km, 2695-066 Bobadela LRS (Portugal); Lage, J. [Centro de Ciências e Tecnologias Nucleares, Instituto Superior Técnico, Universidade de Lisboa, Estrada Nacional 10, 139.7 km, 2695-066 Bobadela LRS (Portugal); Fernández, B. [Global R& D, ArcelorMittal, Avilés (Spain); Garcia, S. [Instituto de Soldadura e Qualidade, Av. Prof. Dr. Cavaco Silva, 33, 2740-120 Porto Salvo (Portugal); Reis, M.A.; Chaves, P.C. [Centro de Ciências e Tecnologias Nucleares, Instituto Superior Técnico, Universidade de Lisboa, Estrada Nacional 10, 139.7 km, 2695-066 Bobadela LRS (Portugal)

    2015-07-15

    The objective of this work was to provide a chemical characterization of atmospheric particles collected in the vicinity of a steelmaking industry and to identify the sources that affect PM{sub 10} levels. A total of 94 PM samples were collected in two sampling campaigns that occurred in February and June/July of 2011. PM{sub 2.5} and PM{sub 2.5–10} were analyzed for a total of 22 elements by Instrumental Neutron Activation Analysis and Particle Induced X-ray Emission. The concentrations of water soluble ions in PM{sub 10} were measured by Ion Chromatography and Indophenol-Blue Spectrophotometry. Positive Matrix Factorization receptor model was used to identify sources of particulate matter and to determine their mass contribution to PM{sub 10}. Seven main groups of sources were identified: marine aerosol identified by Na and Cl (22%), steelmaking and sinter plant represented by As, Cr, Cu, Fe, Ni, Mn, Pb, Sb and Zn (11%), sinter plant stack identified by NH{sub 4}{sup +}, K and Pb (12%), an unidentified Br source (1.8%), secondary aerosol from coke making and blast furnace (19%), fugitive emissions from the handling of raw material, sinter plant and vehicles dust resuspension identified by Al, Ca, La, Si, Ti and V (14%) and sinter plant and blast furnace associated essentially with Fe and Mn (21%). - Highlights: • Emissions from steelworks are very complex. • The larger steelworks contribution to PM{sub 10} was from blast furnace and sinter plant. • Sinter plant stack emissions contributed for 12% of the PM{sub 10} mass. • Secondary aerosol from coke making and blast furnace contributed for 19% of the PM{sub 10}. • Fugitive dust emissions highly contribute to PM{sub 10} mass.

  10. Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling.

    Science.gov (United States)

    Baderna, Diego; Lomazzi, Eleonora; Passoni, Alice; Pogliaghi, Alberto; Petoumenou, Maria Ifigeneia; Bagnati, Renzo; Lodi, Marco; Viarengo, Aldo; Sforzini, Susanna; Benfenati, Emilio; Fanelli, Roberto

    2015-10-15

    The construction of tunnels and rocks with mechanized drills produces several tons of rocky debris that are today recycled as construction material or as soil replacement for covering rocky areas. The lack of accurate information about the environmental impact of these excavated rocks and foaming agents added during the excavation process has aroused increasing concern for ecosystems and human health. The present study proposes an integrated approach to the assessment of the potential environmental impact of three foaming agents containing different anionic surfactants and other polymers currently on the market and used in tunnel boring machines. The strategy includes chemical characterization with high resolution mass spectrometry techniques to identify the components of each product, the use of in silico tools to perform a similarity comparison among these compounds and some pollutants already listed in regulatory frameworks to identify possible threshold concentrations of contamination, and the application of a battery of ecotoxicological assays to investigate the impact of each foaming mixture on model organisms of soil (higher plants and Eisenia andrei) and water communities (Daphnia magna). The study identified eleven compounds not listed on the material safety data sheets for which we have identified possible concentrations of contamination based on existing regulatory references. The bioassays allowed us to determine the no effect concentrations (NOAECs) of the three mixtures, which were subsequently used as threshold concentration for the product in its entirety. The technical mixtures used in this study have a different degree of toxicity and the predicted environmental concentrations based on the conditions of use are lower than the NOAEC for soils but higher than the NOAEC for water, posing a potential risk to the waters due to the levels of foaming agents in the muck.

  11. Chemical characterization and biological properties of NVC-422, a novel, stable N-chlorotaurine analog.

    Science.gov (United States)

    Wang, Lu; Belisle, Barbara; Bassiri, Mansour; Xu, Ping; Debabov, Dmitri; Celeri, Chris; Alvarez, Nichole; Robson, Martin C; Payne, Wyatt G; Najafi, Ramin; Khosrovi, Behzad

    2011-06-01

    During oxidative burst, neutrophils selectively generate HOCl to destroy invading microbial pathogens. Excess HOCl reacts with taurine, a semi-essential amino acid, resulting in the formation of the longer-lived biogenerated broad-spectrum antimicrobial agent, N-chlorotaurine (NCT). In the presence of an excess of HOCl or under moderately acidic conditions, NCT can be further chlorinated, or it can disproportionate to produce N,N-dichlorotaurine (NNDCT). In the present study, 2,2-dimethyltaurine was used to prepare a more stable N-chlorotaurine, namely, N,N-dichloro-2,2-dimethyltaurine (NVC-422). In addition, we report on the chemical characterization, in vitro antimicrobial properties, and cytotoxicity of this compound. NVC-422 was shown effectively to kill all 17 microbial strains tested, including antibiotic-resistant Staphylococcus aureus and Enterococcus faecium. The minimum bactericidal concentration of NVC-422 against Gram-negative and Gram-positive bacteria ranged from 0.12 to 4 μg/ml. The minimum fungicidal concentrations against Candida albicans and Candida glabrata were 32 and 16 μg/ml, respectively. NVC-422 has an in vitro cytotoxicity (50% cytotoxicity = 1,440 μg/ml) similar to that of NNDCT. Moreover, our data showed that this agent possesses rapid, pH-dependent antimicrobial activity. At pH 4, NVC-422 completely killed both Escherichia coli and S. aureus within 5 min at a concentration of 32 μg/ml. Finally, the effect of NVC-422 in the treatment of an E. coli-infected granulating wound rat model was evaluated. Treatment of the infected granulating wound with NVC-422 resulted in significant reduction of the bacterial tissue burden and faster wound healing compared to a saline-treated control. These findings suggest that NVC-422 could have potential application as a topical antimicrobial.

  12. An Intelligent System for Modelling, Design and Analysis of Chemical Processes

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    ICAS, Integrated Computer Aided System, is a software that consists of a number of intelligent tools, which are very suitable, among others, for computer aided modelling, sustainable design of chemical and biochemical processes, and design-analysis of product-process monitoring systems. Each...... the computer aided modelling tool will illustrate how to generate a desired process model, how to analyze the model equations, how to extract data and identify the model and make it ready for various types of application. In sustainable process design, the example will highlight the issue of integration...... of these tools are characterized by a framework that follows an established work-flow and data-flow, developed to guide the user through the many steps of the problem solution process. At each, the specific tool knows which data, model and/or algorithm to use. The tool also provides analysis of the calculated...

  13. Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.

    Science.gov (United States)

    Zhu, Hao; Tropsha, Alexander; Fourches, Denis; Varnek, Alexandre; Papa, Ester; Gramatica, Paola; Oberg, Tomas; Dao, Phuong; Cherkasov, Artem; Tetko, Igor V

    2008-04-01

    Selecting most rigorous quantitative structure-activity relationship (QSAR) approaches is of great importance in the development of robust and predictive models of chemical toxicity. To address this issue in a systematic way, we have formed an international virtual collaboratory consisting of six independent groups with shared interests in computational chemical toxicology. We have compiled an aqueous toxicity data set containing 983 unique compounds tested in the same laboratory over a decade against Tetrahymena pyriformis. A modeling set including 644 compounds was selected randomly from the original set and distributed to all groups that used their own QSAR tools for model development. The remaining 339 compounds in the original set (external set I) as well as 110 additional compounds (external set II) published recently by the same laboratory (after this computational study was already in progress) were used as two independent validation sets to assess the external predictive power of individual models. In total, our virtual collaboratory has developed 15 different types of QSAR models of aquatic toxicity for the training set. The internal prediction accuracy for the modeling set ranged from 0.76 to 0.93 as measured by the leave-one-out cross-validation correlation coefficient ( Q abs2). The prediction accuracy for the external validation sets I and II ranged from 0.71 to 0.85 (linear regression coefficient R absI2) and from 0.38 to 0.83 (linear regression coefficient R absII2), respectively. The use of an applicability domain threshold implemented in most models generally improved the external prediction accuracy but at the same time led to a decrease in chemical space coverage. Finally, several consensus models were developed by averaging the predicted aquatic toxicity for every compound using all 15 models, with or without taking into account their respective applicability domains. We find that consensus models afford higher prediction accuracy for the

  14. 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.

  15. Regimes of chemical reaction waves initiated by nonuniform initial conditions for detailed chemical reaction models.

    Science.gov (United States)

    Liberman, M A; Kiverin, A D; Ivanov, M F

    2012-05-01

    Regimes of chemical reaction wave propagation initiated by initial temperature nonuniformity in gaseous mixtures, whose chemistry is governed by chain-branching kinetics, are studied using a multispecies transport model and a detailed chemical model. Possible regimes of reaction wave propagation are identified for stoichiometric hydrogen-oxygen and hydrogen-air mixtures in a wide range of initial pressures and temperature levels, depending on the initial non-uniformity steepness. The limits of the regimes of reaction wave propagation depend upon the values of the spontaneous wave speed and the characteristic velocities of the problem. It is shown that one-step kinetics cannot reproduce either quantitative neither qualitative features of the ignition process in real gaseous mixtures because the difference between the induction time and the time when the exothermic reaction begins significantly affects the ignition, evolution, and coupling of the spontaneous reaction wave and the pressure wave, especially at lower temperatures. We show that all the regimes initiated by the temperature gradient occur for much shallower temperature gradients than predicted by a one-step model. The difference is very large for lower initial pressures and for slowly reacting mixtures. In this way the paper provides an answer to questions, important in practice, about the ignition energy, its distribution, and the scale of the initial nonuniformity required for ignition in one or another regime of combustion wave propagation.

  16. The Instanton-Dyon Liquid Model III: Finite Chemical Potential

    CERN Document Server

    Liu, Yizhuang; Zahed, Ismail

    2016-01-01

    We discuss an extension of the instanton-dyon liquid model that includes light quarks at finite chemical potential in the center symmetric phase. We develop the model in details for the case of SU_c(2)\\times SU_f(2) by mapping the theory on a 3-dimensional quantum effective theory. We analyze the different phases in the mean-field approximation. We extend this analysis to the general case of SU_c(N_c)\\times SU_f(N_f) and note that the chiral and diquark pairings are always comparable.

  17. Multi-scale modeling for sustainable chemical production

    DEFF Research Database (Denmark)

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

    2013-01-01

    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......, 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...

  18. Fabrication, characterization, and modeling of microvascular composites

    Science.gov (United States)

    Ryan, Thomas J.

    Composite laminates of glass fiber and epoxy pre-preg were fabricated with microvascular channels. The channels were created using polylactic acid (PLA) filament that evaporates at a temperature of 392 °F (200 °C) above the resin cure temperature of 250 °F (121 °C). After the composite is cured, the panel was removed from the oven and allowed to cool to room temperature. The panel is then reheated to 392 °F to vaporize the filament, leaving a cylindrical channel. A microvascular channel can be used for withdrawing heat, damage detection and self-healing. However, increasing the temperatures of the laminate above the cure temperature of the resin causes excess cross linking, potentially decreasing the mechanical properties. Tensile and flexural mechanical tests were performed on composite specimens and tensile tests were performed on neat resin specimens. A three-dimensional finite element model (FEM) was developed to study the progressive deformation and damage mechanics under tensile loading. The load carrying capacity of the microvascular composite was shown to decrease by 40% from a standard composite material. This paper will present the details of the fabrication, characterization and modeling techniques that were used in this study.

  19. Development of TLSER model and QSAR model for predicting partition coefficients of hydrophobic organic chemicals between low density polyethylene film and water.

    Science.gov (United States)

    Liu, Huihui; Wei, Mengbi; Yang, Xianhai; Yin, Cen; He, Xiao

    2017-01-01

    Partition coefficients are vital parameters for measuring accurately the chemicals concentrations by passive sampling devices. Given the wide use of low density polyethylene (LDPE) film in passive sampling, we developed a theoretical linear solvation energy relationship (TLSER) model and a quantitative structure-activity relationship (QSAR) model for the prediction of the partition coefficient of chemicals between LDPE and water (Kpew). For chemicals with the octanol-water partition coefficient (log Kow) coefficient (R(2)) and cross-validated coefficient (Q(2)). In order to further explore the theoretical mechanisms involved in the partition process, a QSAR model with four descriptors (MLOGP (Moriguchi octanol-water partition coeff.), P_VSA_s_3 (P_VSA-like on I-state, bin 3), Hy (hydrophilic factor) and NssO (number of atoms of type ssO)) was established, and statistical analysis indicated that the model had satisfactory goodness-of-fit, robustness and predictive ability. For chemicals with log KOW>8, a TLSER model with Vx and a QSAR model with MLOGP as descriptor were developed. This is the first paper to explore the models for highly hydrophobic chemicals. The applicability domain of the models, characterized by the Euclidean distance-based method and Williams plot, covered a large number of structurally diverse chemicals, which included nearly all the common hydrophobic organic compounds. Additionally, through mechanism interpretation, we explored the structural features those governing the partition behavior of chemicals between LDPE and water.

  20. Modeling thermal/chemical/mechanical response of energetic materials

    Energy Technology Data Exchange (ETDEWEB)

    Baer, M.R.; Hobbs, M.L.; Gross, R.J. [and others

    1995-07-01

    An overview of modeling at Sandia National Laboratories is presented which describes coupled thermal, chemical and mechanical response of energetic materials. This modeling addresses cookoff scenarios for safety assessment studies in systems containing energetic materials. Foundation work is discussed which establishes a method for incorporating chemistry and mechanics into multidimensional analysis. Finite element analysis offers the capabilities to simultaneously resolve reactive heat transfer and structural mechanics in complex geometries. Nonlinear conduction heat transfer, with multiple step finite-rate chemistry, is resolved using a thermal finite element code. Rate equations are solved element-by-element using a modified matrix-free stiff solver This finite element software was developed for the simulation of systems requiring large numbers of finite elements. An iterative implicit scheme, based on the conjugate gradient method, is used and a hemi-cube algorithm is employed for the determination of view factors in surface-to-surface radiation transfer The critical link between the reactive heat transfer and mechanics is the introduction of an appropriate constitutive material model providing a stress-strain relationship for quasi-static mechanics analysis. This model is formally derived from bubble nucleation theory, and parameter variations of critical model parameters indicate that a small degree of decomposition leads to significant mechanical response. Coupled thermal/chemical/mechanical analysis is presented which simulates experiments designed to probe cookoff thermal-mechanical response of energetic materials.

  1. Modelling Chemical Reasoning to Predict and Invent Reactions.

    Science.gov (United States)

    Segler, Marwin H S; Waller, Mark P

    2016-11-11

    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.

  2. Expanding the applicability of multimedia fate models to polar organic chemicals.

    Science.gov (United States)

    Breivik, Knut; Wania, Frank

    2003-11-01

    Reliable estimates of environmental phase partitioning are essential for accurate predictions of the environmental fate of organic chemicals. Current fate and transport models use single-parameter linear free energy relationships (SP-LFERs) to quantify equilibrium phase partitioning. The applicability of such SP-LFERs is limited because no single parameter is able to describe appropriately all the molecular interactions that contribute to environmental phase distribution processes. Environmental partitioning coefficients predicted by SP-LFERs may thus have errors of up to an order of magnitude. Ranges for several environmental partitioning equilibria are identified, where such errors can result in significantly different fate predictions for individual bulk model compartments. We propose that it is possible to reduce such errors and uncertainties by implementing polyparametric LFER (PP-LFER) approaches in multimedia fate models. A level III fugacity model was modified such that the partitioning properties of chemicals are characterized by five linear solvation energy parameters rather than vapor pressure, water solubility, and octanol-water partition coefficient. A comparison of modified and unmodified models for a set of organic chemicals shows that the approach chosen to simulate environmental phase partitioning can have a large impact on model results, including long-range transport potential, overall persistence, and concentrations in various media. It is argued that PP-LFER based environmental fate models are applicable to a much wider range of organic substances, in particular those with polar functional groups. Obstacles to the full implementation of PP-LFER in multimedia fate models are currently the lack of solute descriptors for some chemicals of environmental concern and suitable regression equations for some important environmental phase equilibria, in particular for the partitioning between gas and particle phase in the atmosphere.

  3. Molecular characterization of cancer reveals interactions between ionizing radiation and chemicals on rat mammary carcinogenesis.

    Science.gov (United States)

    Imaoka, Tatsuhiko; Nishimura, Mayumi; Doi, Kazutaka; Tani, Shusuke; Ishikawa, Ken-ichi; Yamashita, Satoshi; Ushijima, Toshikazu; Imai, Takashi; Shimada, Yoshiya

    2014-04-01

    Although various mechanisms have been inferred for combinatorial actions of multiple carcinogens, these mechanisms have not been well demonstrated in experimental carcinogenesis models. We evaluated mammary carcinogenesis initiated by combined exposure to various doses of radiation and chemical carcinogens. Female rats at 7 weeks of age were γ-irradiated (0.2-2 Gy) and/or exposed to 1-methyl-1-nitrosourea (MNU) (20 or 40 mg/kg, single intraperitoneal injection) or 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) (40 mg/kg/day by gavage for 10 days) and were observed until 50 weeks of age. The incidence of mammary carcinoma increased steadily as a function of radiation dose in the absence of chemicals; mathematical analysis supported an additive increase when radiation was combined with a chemical carcinogen, irrespective of the chemical species and its dose. Hras mutations were characteristic of carcinomas that developed after chemical carcinogen treatments and were overrepresented in carcinomas induced by the combination of radiation and MNU (but not PhIP), indicating an interaction of radiation and MNU at the level of initiation. The expression profiles of seven classifier genes, previously shown to distinguish two classes of rat mammary carcinomas, categorized almost all examined carcinomas that developed after individual or combined treatments with radiation (1 Gy) and chemicals as belonging to a single class; more comprehensive screening using microarrays and a separate test sample set failed to identify differences in gene expression profiles among these carcinomas. These results suggest that a complex, multilevel interaction underlies the combinatorial action of radiation and chemical carcinogens in the experimental model.

  4. Predictive Modeling of Chemical Hazard by Integrating Numerical Descriptors of Chemical Structures and Short-term Toxicity Assay Data

    Science.gov (United States)

    Rusyn, Ivan; Sedykh, Alexander; Guyton, Kathryn Z.; Tropsha, Alexander

    2012-01-01

    Quantitative structure-activity relationship (QSAR) models are widely used for in silico prediction of in vivo toxicity of drug candidates or environmental chemicals, adding value to candidate selection in drug development or in a search for less hazardous and more sustainable alternatives for chemicals in commerce. The development of traditional QSAR models is enabled by numerical descriptors representing the inherent chemical properties that can be easily defined for any number of molecules; however, traditional QSAR models often have limited predictive power due to the lack of data and complexity of in vivo endpoints. Although it has been indeed difficult to obtain experimentally derived toxicity data on a large number of chemicals in the past, the results of quantitative in vitro screening of thousands of environmental chemicals in hundreds of experimental systems are now available and continue to accumulate. In addition, publicly accessible toxicogenomics data collected on hundreds of chemicals provide another dimension of molecular information that is potentially useful for predictive toxicity modeling. These new characteristics of molecular bioactivity arising from short-term biological assays, i.e., in vitro screening and/or in vivo toxicogenomics data can now be exploited in combination with chemical structural information to generate hybrid QSAR–like quantitative models to predict human toxicity and carcinogenicity. Using several case studies, we illustrate the benefits of a hybrid modeling approach, namely improvements in the accuracy of models, enhanced interpretation of the most predictive features, and expanded applicability domain for wider chemical space coverage. PMID:22387746

  5. Emerging developments in the standardized chemical characterization of indoor air quality.

    Science.gov (United States)

    Nehr, Sascha; Hösen, Elisabeth; Tanabe, Shin-Ichi

    2017-01-01

    Despite the fact that the special characteristics of indoor air pollution make closed environments quite different from outdoor environments, the conceptual ideas for assessing air quality indoors and outdoors are similar. Therefore, the elaboration of International Standards for air quality characterization in view of controlling indoor air quality should resort to this common basis. In this short review we describe the possibilities of standardization of tools dedicated to indoor air quality characterization with a focus on the tools permitting to study the indoor air chemistry. The link between indoor exposure and health as well as the critical processes driving the indoor air quality are introduced. Available International Standards for the assessment of indoor air quality are depicted. The standards comprise requirements for the sampling on site, the analytical procedures, and the determination of material emissions. To date, these standardized procedures assure that indoor air, settled dust and material samples are analyzed in a comparable manner. However, existing International Standards exclusively specify conventional, event-driven target-screening using discontinuous measurement methods for long-lived pollutants. Therefore, this review draws a parallel between physico-chemical processes in indoor and outdoor environments. The achievements in atmospheric sciences also improve our understanding of indoor environments. The community of atmospheric scientists can be both ideal and supporter for researchers in the area of indoor air quality characterization. This short review concludes with propositions for future standardization activities for the chemical characterization of indoor air quality. Future standardization efforts should focus on: (i) the elaboration of standardized measurement methods and measurement strategies for online monitoring of long-lived and short-lived pollutants, (ii) the assessment of the potential and the limitations of non

  6. Physico-chemical characterization of functionalized polypropylenic fibers for prosthetic applications

    Energy Technology Data Exchange (ETDEWEB)

    Nistico, Roberto [Department of Chemistry and NIS Center of Excellence, University of Torino, Via P. Giuria 7, Torino 10125 (Italy); Faga, Maria Giulia, E-mail: m.faga@to.istec.cnr.it [CNR-ISTEC, Strada delle Cacce 73, Torino 10135 (Italy); Gautier, Giovanna [CNR-ISTEC, Strada delle Cacce 73, Torino 10135 (Italy); Magnacca, Giuliana [Department of Chemistry and NIS Center of Excellence, University of Torino, Via P. Giuria 7, Torino 10125 (Italy); D' Angelo, Domenico; Ciancio, Emanuele; Piacenza, Giacomo [Clean-NT Lab, Environment Park S.P.A., Via Livorno 60, 10144 Turin (Italy); Lamberti, Roberta; Martorana, Selanna [Herniamesh S.r.l., Via F.lli Meliga, 1/C 10034 Chivasso, Turin (Italy)

    2012-08-01

    Polypropylene (PP) fibers can be manufactured to form nets which can find application as prosthesis in hernioplasty. One of the most important problem to deal with when nets are applied in vivo consists in the reproduction of bacteria within the net fibers intersections. This occurs right after the application of the prosthesis, and causes infections, thus it is fundamental to remove bacteria in the very early stage of the nets application. This paper deals with the physico-chemical characterization of such nets, pre-treated by atmospheric pressure plasma dielectric barrier discharge apparatus (APP-DBD) and functionalized with an antibiotic drug such as chitosan. The physico-chemical characterization of sterilized nets, before and after the functionalization with chitosan, was carried out by means of scanning electron microscopy (SEM) coupled with EDS spectroscopy, FTIR spectroscopy, drop shape analysis (DSA), X-ray diffraction and thermal analyses (TGA and DSC). The aim of the work is to individuate a good strategy to characterize this kind of materials, to understand the effects of polypropylene pre-treatment on functionalization efficiency, to follow the materials ageing in order to study the effects of the surface treatment for in vivo applications.

  7. Characterization of plutonium-bearing wastes by chemical analysis and analytical electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Behrens, R.G. [Los Alamos National Lab., NM (United States); Buck, E.C.; Dietz, N.L.; Bates, J.K.; Van Deventer, E.; Chaiko, D.J. [Argonne National Lab., IL (United States)

    1995-09-01

    This report summarizes the results of characterization studies of plutonium-bearing wastes produced at the US Department of Energy weapons production facilities. Several different solid wastes were characterized, including incinerator ash and ash heels from Rocky Flats Plant and Los Alamos National Laboratory; sand, stag, and crucible waste from Hanford; and LECO crucibles from the Savannah River Site. These materials were characterized by chemical analysis and analytical electron microscopy. The results showed the presence of discrete PuO{sub 2}PuO{sub 2{minus}x}, and Pu{sub 4}O{sub 7} phases, of about 1{mu}m or less in size, in all of the samples examined. In addition, a number of amorphous phases were present that contained plutonium. In all the ash and ash heel samples examined, plutonium phases were found that were completely surrounded by silicate matrices. Consequently, to achieve optimum plutonium recovery in any chemical extraction process, extraction would have to be coupled with ultrafine grinding to average particle sizes of less than 1 {mu}m to liberate the plutonium from the surrounding inert matrix.

  8. Chemical Characterization of Fruit Wine Made from Oblačinska Sour Cherry

    Directory of Open Access Journals (Sweden)

    Milica Pantelić

    2014-01-01

    Full Text Available This paper was aimed at characterizing the wine obtained from Oblačinska, a native sour cherry cultivar. To the best of our knowledge, this is the first paper with the most comprehensive information on chemical characterization of Oblačinska sour cherry wine. The chemical composition was characterized by hyphenated chromatographic methods and traditional analytical techniques. A total of 24 compounds were quantified using the available standards and another 22 phenolic compounds were identified based on the accurate mass spectrographic search. Values of total phenolics content, total anthocyanin content, and radical scavenging activity for cherry wine sample were 1.938 mg gallic acid eqv L−1, 0.113 mg cyanidin-3-glucoside L−1, and 34.56%, respectively. In general, cherry wine polyphenolics in terms of nonanthocyanins and anthocyanins were shown to be distinctive when compared to grape wines. Naringenin and apigenin were characteristic only for cherry wine, and seven anthocyanins were distinctive for cherry wine.

  9. 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.

  10. Modeling the chemical evolution of nitrogen oxides near roadways

    Science.gov (United States)

    Wang, Yan Jason; DenBleyker, Allison; McDonald-Buller, Elena; Allen, David; Zhang, K. Max

    2011-01-01

    The chemical evolution of nitrogen dioxide (NO 2) and nitrogen monoxide (NO) in the vicinity of roadways is numerically investigated using a computational fluid dynamics model, CFD-VIT-RIT and a Gaussian-based model, CALINE4. CFD-VIT-RIT couples a standard k- ɛ turbulence model for turbulent mixing and the Finite-Rate model for chemical reactions. CALINE4 employs a discrete parcel method, assuming that chemical reactions are independent of the dilution process. The modeling results are compared to the field measurement data collected near two roadways in Austin, Texas, State Highway 71 (SH-71) and Farm to Market Road 973 (FM-973), under parallel and perpendicular wind conditions during the summer of 2007. In addition to ozone (O 3), other oxidants and reactive species including hydroperoxyl radical (HO 2), organic peroxyl radical (RO 2), formaldehyde (HCHO) and acetaldehyde (CH 3CHO) are considered in the transformation from NO to NO 2. CFD-VIT-RIT is shown to be capable of predicting both NO x and NO 2 profiles downwind. CALINE4 is able to capture the NO x profiles, but underpredicts NO 2 concentrations under high wind velocity. Our study suggests that the initial NO 2/NO x ratios have to be carefully selected based on traffic conditions in order to assess NO 2 concentrations near roadways. The commonly assumed NO 2/NO x ratio by volume of 5% may not be suitable for most roadways, especially those with a high fraction of heavy-duty truck traffic. In addition, high O 3 concentrations and high traffic volumes would lead to the peak NO 2 concentration occurring near roadways with elevated concentrations persistent over a long distance downwind.

  11. Metastability of the Two-Dimensional Blume-Capel Model with Zero Chemical Potential and Small Magnetic Field

    Science.gov (United States)

    Landim, C.; Lemire, P.

    2016-07-01

    We consider the two-dimensional Blume-Capel model with zero chemical potential and small magnetic field evolving on a large but finite torus. We obtain sharp estimates for the transition time, we characterize the set of critical configurations, and we prove the metastable behavior of the dynamics as the temperature vanishes.

  12. Strongly Interacting Matter at Finite Chemical Potential: Hybrid Model Approach

    Science.gov (United States)

    Srivastava, P. K.; Singh, C. P.

    2013-06-01

    Search for a proper and realistic equation of state (EOS) for strongly interacting matter used in the study of the QCD phase diagram still appears as a challenging problem. Recently, we constructed a hybrid model description for the quark-gluon plasma (QGP) as well as hadron gas (HG) phases where we used an excluded volume model for HG and a thermodynamically consistent quasiparticle model for the QGP phase. The hybrid model suitably describes the recent lattice results of various thermodynamical as well as transport properties of the QCD matter at zero baryon chemical potential (μB). In this paper, we extend our investigations further in obtaining the properties of QCD matter at finite value of μB and compare our results with the most recent results of lattice QCD calculation.

  13. Chemical composition of Titan's aerosols analogues characterized with a systematic pyrolysis-gas chromatography-mass spectrometry characterization

    Science.gov (United States)

    Szopa, Cyril; Raulin, Francois; Coll, Patrice; Cabane, Michel; GCMS Team

    2014-05-01

    The in situ chemical characterization of Titan's atmosphere was achieved in 2005 with two instruments present onboard the Huygens atmospheric probe : the Aerosol Collector and Pyrolyzer (ACP) devoted to collect and pyrolyse Titan's aerosols ; the Gas Chromatograph-Mass Spectrometer (GCMS) experiment devoted to analyze gases collected in the atmosphere or coming from the aerosols pyrolysis. The GCMS was developed by Hasso Niemann in the filiation of the quadrupole mass spectrometers he built for several former space missions. The main objectives were to : determine the concentration profile of the most abundant chemical species; seek for minor atmospheric organic species not detected with remote observations ; give a first view of the organic aerosols structure; characterize the condensed volatiles present at the surface (e.g. lakes) in case of survival of the probe to the landing impact. Taking into account for the potential complexity of the gaseous samples to be analyzed, it was decided to couple to the MS analyzer a gas chromatograph capable to separate volatile species from light inorganic molecules and noble gases, to organic compounds including aromatics. This was the first GCMS analyzer that worked in an extraterrestrial environment since the Viking missions on Mars. Even if the GCMS coupling mode did not provide any result of interest, it has been demonstrated to be functional during the Huygens descent. But, the direct MS analysis of the atmosphere, and the pyrolysis-MS analysis of aerosols allowed to make great discoveries which are still of primary importance to describe the Titan's lower atmosphere composition. This contribution aims at presenting this instrument that worked in the Titan's atmosphere, and summarizing the most important discoveries it allowed.

  14. Unified Ion-chemical Model for the Middle Atmosphere

    Science.gov (United States)

    Kamsali, Nagaraja; Kamsali, Nagaraja; Datta, Jayati; Prasad, Bsn

    The importance of ion-chemical model studies in our understanding of middle atmospheric regions needs no special emphasis. Present day knowledge of middle atmosphere (0-100 km) has come from two distinct experimental developments: first, in situ measurements of ion composition by balloons and sounding rockets and second, laboratory investigations on ionchemical reactions of importance at these heights, determination of reaction rate coefficients and their temperature dependence. Model studies act as an interface between these, to generate theoretical estimates of ion composition and their derivatives (e.g. electrical conductivity) by using as input the laboratory data on reaction rate coefficients and the data on neutral species density, ionization flux, temperature etc. Free electrons exist only in the mesosphere. Positive molecular ions dominate the upper mesospheric heights and heavy positive and negative cluster ions appearing at the lower mesospheric heights continue to dominate in strato and troposphere. The equilibrium density of electrons and ionic species is governed by: a) ionization of the atmospheric constituents producing electron-positive ion pair b)gas-phase ion-chemical reactions that convert the electrons and primary positive ions into heavy cluster ions of both polarity c)heterogeneous ion-chemical reactions for producing aerosol ions and d) loss mechanisms for small ions and aerosol ions through recombination of oppositely charged species. Physical entities that control the ion production and loss processes are not the same and vary vastly both in nature and magnitude in the middle atmosphere X-rays, Lymann-alpha and precipitating electrons are the dominant ionizing agents at the mesospheric heights. Cosmic ray ionization that is not so significant in the mesosphere is the sole ionizing agent at stratosphere and troposphere. At the ground level and up to a few tens of meters above the earth's surface, natural radioactivity induced ionization is

  15. Using different chemical methods for deposition of copper selenide thin films and comparison of their characterization.

    Science.gov (United States)

    Güzeldir, Betül; Sağlam, Mustafa

    2015-11-05

    Different chemical methods such as Successive Ionic Layer Adsorption and Reaction (SILAR), spin coating and spray pyrolysis methods were used to deposite of copper selenide thin films on the glass substrates. The films were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), energy dispersive X-ray analysis (EDX) spectroscopy and UV-vis spectrophotometry. The XRD and SEM studies showed that all the films exhibit polycrystalline nature and crystallinity of copper selenide thin films prepared with spray pyrolysis greater than spin coating and SILAR methods. From SEM and AFM images, it was observed copper selenide films were uniform on the glass substrates without any visible cracks or pores. The EDX spectra showed that the expected elements exist in the thin films. Optical absorption studies showed that the band gaps of copper selenide thin films were in the range 2.84-2.93 eV depending on different chemical methods. The refractive index (n), optical static and high frequency dielectric constants (ε0, ε∞) values were calculated by using the energy bandgap values for each deposition method. The obtained results from different chemical methods revealed that the spray pyrolysis technique is the best chemical deposition method to fabricate copper selenide thin films. This absolute advantage was lead to play key roles on performance and efficiency electrochromic and photovoltaic devices.

  16. Microbiology and atmospheric processes: biological, physical and chemical characterization of aerosol particles

    Science.gov (United States)

    Georgakopoulos, D. G.; Després, V.; Fröhlich-Nowoisky, J.; Psenner, R.; Ariya, P. A.; Pósfai, M.; Ahern, H. E.; Moffett, B. F.; Hill, T. C. J.

    2009-04-01

    The interest in bioaerosols has traditionally been linked to health hazards for humans, animals and plants. However, several components of bioaerosols exhibit physical properties of great significance for cloud processes, such as ice nucleation and cloud condensation. To gain a better understanding of their influence on climate, it is therefore important to determine the composition, concentration, seasonal fluctuation, regional diversity and evolution of bioaerosols. In this paper, we will review briefly the existing techniques for detection, quantification, physical and chemical analysis of biological particles, attempting to bridge physical, chemical and biological methods for analysis of biological particles and integrate them with aerosol sampling techniques. We will also explore some emerging spectroscopy techniques for bulk and single-particle analysis that have potential for in-situ physical and chemical analysis. Lastly, we will outline open questions and further desired capabilities (e.g., in-situ, sensitive, both broad and selective, on-line, time-resolved, rapid, versatile, cost-effective techniques) required prior to comprehensive understanding of chemical and physical characterization of bioaerosols.

  17. Microbiology and atmospheric processes: biological, physical and chemical characterization of aerosol particles

    Directory of Open Access Journals (Sweden)

    D. G. Georgakopoulos

    2008-04-01

    Full Text Available The interest in bioaerosols has traditionally been linked to health hazards for humans, animals and plants. However, several components of bioaerosols exhibit physical properties of great significance for cloud processes, such as ice nucleation and cloud condensation. To gain a better understanding of their influence on climate, it is therefore important to determine the composition, concentration, seasonal fluctuation, regional diversity and evolution of bioaerosols. In this paper, we will review briefly the existing techniques for detection, quantification, physical and chemical analysis of biological particles, attempting to bridge physical, chemical and biological methods for analysis of biological particles and integrate them with aerosol sampling techniques. We will also explore some emerging spectroscopy techniques for bulk and single-particle analysis that have potential for in-situ physical and chemical analysis. Lastly, we will outline open questions and further desired capabilities (e.g., in-situ, sensitive, both broad and selective, on-line, time-resolved, rapid, versatile, cost-effective techniques required prior to comprehensive understanding of chemical and physical characterization of bioaerosols.

  18. Microbiology and atmospheric processes: biological, physical and chemical characterization of aerosol particles

    Directory of Open Access Journals (Sweden)

    D. G. Georgakopoulos

    2009-04-01

    Full Text Available The interest in bioaerosols has traditionally been linked to health hazards for humans, animals and plants. However, several components of bioaerosols exhibit physical properties of great significance for cloud processes, such as ice nucleation and cloud condensation. To gain a better understanding of their influence on climate, it is therefore important to determine the composition, concentration, seasonal fluctuation, regional diversity and evolution of bioaerosols. In this paper, we will review briefly the existing techniques for detection, quantification, physical and chemical analysis of biological particles, attempting to bridge physical, chemical and biological methods for analysis of biological particles and integrate them with aerosol sampling techniques. We will also explore some emerging spectroscopy techniques for bulk and single-particle analysis that have potential for in-situ physical and chemical analysis. Lastly, we will outline open questions and further desired capabilities (e.g., in-situ, sensitive, both broad and selective, on-line, time-resolved, rapid, versatile, cost-effective techniques required prior to comprehensive understanding of chemical and physical characterization of bioaerosols.

  19. Structural characterization and chemical classification of some bryophytes found in Latvia.

    Science.gov (United States)

    Maksimova, Viktorija; Klavina, Laura; Bikovens, Oskars; Zicmanis, Andris; Purmalis, Oskars

    2013-07-01

    Bryophytes are the second largest taxonomic group in the plant kingdom; yet, studies conducted to better understand their chemical composition are rare. The aim of this study was to characterize the chemical composition of bryophytes common in Northern Europe by using elemental, spectral, and non-destructive analytical methods, such as Fourier transform IR spectrometry (FT-IR), solid-phase (13) C-NMR spectrometry, and pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS), for the purpose of investigating their chemotaxonomic relationships on the basis of chemical-composition data. The results of all these analyses showed that bryophytes consist mainly of carbohydrates. Judging by FT-IR spectra, the OH groups in combination of CO groups were the most abundant groups. The (13) C-NMR spectra provided information on the presence of such compounds as phenolics and lipids. It was found that the amount of phenolic compounds in bryophytes is relatively small. This finding definitely confirmed the absence of lignin in the studied bryophytes. Cluster analysis was used to better understand differences in the chemical composition of bryophyte samples and to evaluate possible usage of these methods in the chemotaxonomy of bryophytes.

  20. Chemical Oxidative Polymerization of 2-Aminothiazole in Aqueous Solution: Synthesis, Characterization and Kinetics Study

    Directory of Open Access Journals (Sweden)

    Hua Zou

    2016-11-01

    Full Text Available The chemical oxidative polymerization of 2-aminothiazole (AT was studied in aqueous solution using copper chloride (CuCl2 as an oxidant. The effect of varying the reaction temperature, reaction time and oxidant/monomer molar ratio on the polymer yield was investigated. The resulting poly(2-aminothiazoles (PATs were characterized by FTIR, 1H NMR, UV-vis, gel permeation chromatography, scanning electron microscopy, thermogravimetric analysis and four-point probe electrical conductivity measurements. Compared with a previous study, PATs with higher yield (81% and better thermal stability could be synthesized. The chemical oxidative polymerization kinetics of AT were studied for the first time. The orders of the polymerization reaction with respect to monomer concentration and oxidant concentration were found to be 1.14 and 0.97, respectively, and the apparent activation energy of the polymerization reaction was determined to be 21.57 kJ/mol.

  1. Characterization of Thin Films Deposited with Precursor Ferrocene by Plasma Enhanced Chemical Vapour Deposition

    Institute of Scientific and Technical Information of China (English)

    YAO Kailun; ZHENG Jianwan; LIU Zuli; JIA Lihui

    2007-01-01

    In this paper,the characterization of thin films,deposited with the precursor ferrocene(FcH)by the plasma enhanced chemical vapour deposition(PECVD)technique,was investigated.The films were measured by Scanning Electronic Microscopy(SEM),Atomic Force Microscopy(AFM),Electron Spectroscopy for Chemical Analysis(ESCA),and superconducting Quantum Interference Device(SQUID).It was observed that the film's layer is homogeneous in thickness and has a dense morphology without cracks.The surface roughness is about 36 nm.From the results of ESCA,it can be inferred that the film mainly contains the compound FeOOH,and carbon is combined with oxygen in different forms under different supply-powers.The hysteresis loops indicate that the film is of soft magnetism.

  2. Chemical and genetic characterization of bacteriocins: antimicrobial peptides for food safety.

    Science.gov (United States)

    Snyder, Abigail B; Worobo, Randy W

    2014-01-15

    Antimicrobial peptides are produced across all domains of life. Among these diverse compounds, those produced by bacteria have been most successfully applied as agents of biocontrol in food and agriculture. Bacteriocins are ribosomally synthesized, proteinaceous compounds that inhibit the growth of closely related bacteria. Even within the subcategory of bacteriocins, the peptides vary significantly in terms of the gene cluster responsible for expression, and chemical and structural composition. The polycistronic gene cluster generally includes a structural gene and various combinations of immunity, secretion, and regulatory genes and modifying enzymes. Chemical variation can exist in amino acid identity, chain length, secondary and tertiary structural features, as well as specificity of active sites. This diversity posits bacteriocins as potential antimicrobial agents with a range of functions and applications. Those produced by food-grade bacteria and applied in normally occurring concentrations can be used as GRAS-status food additives. However, successful application requires thorough characterization.

  3. Modeling Nonlinear Adsorption with a Single Chemical Parameter: Predicting Chemical Median Langmuir Binding Constants.

    Science.gov (United States)

    Davis, Craig Warren; Di Toro, Dominic M

    2015-07-07

    Procedures for accurately predicting linear partition coefficients onto various sorbents (e.g., organic carbon, soils, clay) are reliable and well established. However, similar procedures for the prediction of sorption parameters of nonlinear isotherm models are not. The purpose of this paper is to present a procedure for predicting nonlinear isotherm parameters, specifically the median Langmuir binding constants, K̃L, obtained utilizing the single-chemical parameter log-normal Langmuir isotherm developed in the accompanying work. A reduced poly parameter linear free energy relationship (pp-LFER) is able to predict median Langmuir binding constants for graphite, charcoal, and Darco granular activated carbon (GAC) adsorption data. For the larger F400 GAC data set, a single pp-LFER model was insufficient, as a plateau is observed for the median Langmuir binding constants of larger molecular volume sorbates. This volumetric cutoff occurs in proximity to the median pore diameter for F400 GAC. A log-linear relationship exists between the aqueous solubility of these large compounds and their median Langmuir binding constants. Using this relationship for the chemicals above the volumetric cutoff and the pp-LFER below the cutoff, the median Langmuir binding constants can be predicted with a root-mean square error for graphite (n = 13), charcoal (n = 11), Darco GAC (n = 14), and F400 GAC (n = 44) of 0.129, 0.307, 0.407, and 0.424, respectively.

  4. Characterization and nutrient release from silicate rocks and influence on chemical changes in soil

    Directory of Open Access Journals (Sweden)

    Douglas Ramos Guelfi Silva

    2012-06-01

    Full Text Available The expansion of Brazilian agriculture has led to a heavy dependence on imported fertilizers to ensure the supply of the growing food demand. This fact has contributed to a growing interest in alternative nutrient sources, such as ground silicate rocks. It is necessary, however, to know the potential of nutrient release and changes these materials can cause in soils. The purpose of this study was to characterize six silicate rocks and evaluate their effects on the chemical properties of treated soil, assessed by chemical extractants after greenhouse incubation. The experimental design consisted of completely randomized plots, in a 3 x 6 factorial scheme, with four replications. The factors were potassium levels (0-control: without silicate rock application; 200; 400; 600 kg ha-1 of K2O, supplied as six silicate rock types (breccia, biotite schist, ultramafic rock, phlogopite schist and two types of mining waste. The chemical, physical and mineralogical properties of the alternative rock fertilizers were characterized. Treatments were applied to a dystrophic Red-Yellow Oxisol (Ferralsol, which was incubated for 100 days, at 70 % (w/w moisture in 3.7 kg/pots. The soil was evaluated for pH; calcium and magnesium were extracted with KCl 1 mol L-1; potassium, phosphorus and sodium by Mehlich 1; nickel, copper and zinc with DTPA; and the saturation of the cation exchange capacity was calculated for aluminum, calcium, magnesium, potassium, and sodium, and overall base saturation. The alternative fertilizers affected soil chemical properties. Ultramafic rock and Chapada mining byproduct (CMB were the silicate rocks that most influenced soil pH, while the mining byproduct (MB led to high K levels. Zinc availability was highest in the treatments with mining byproduct and Cu in soil fertilized with Chapada and mining byproduct.

  5. Surface chemical and biological characterization of flax fabrics modified with silver nanoparticles for biomedical applications

    Energy Technology Data Exchange (ETDEWEB)

    Paladini, F., E-mail: federica.paladini@unisalento.it [Department of Engineering for Innovation, University of Salento, Via per Monteroni, 73100 Lecce (Italy); Picca, R.A.; Sportelli, M.C.; Cioffi, N. [Department of Chemistry, University of Bari “Aldo Moro”, Via Orabona 4, 70126 Bari (Italy); Sannino, A.; Pollini, M. [Department of Engineering for Innovation, University of Salento, Via per Monteroni, 73100 Lecce (Italy)

    2015-07-01

    Silver nanophases are increasingly used as effective antibacterial agent for biomedical applications and wound healing. This work aims to investigate the surface chemical composition and biological properties of silver nanoparticle-modified flax substrates. Silver coatings were deposited on textiles through the in situ photo-reduction of a silver solution, by means of a large-scale apparatus. The silver-coated materials were characterized through X-ray Photoelectron Spectroscopy (XPS), to assess the surface elemental composition of the coatings, and the chemical speciation of both the substrate and the antibacterial nanophases. A detailed investigation of XPS high resolution regions outlined that silver is mainly present on nanophases' surface as Ag{sub 2}O. Scanning electron microscopy and energy dispersive X-ray spectroscopy were also carried out, in order to visualize the distribution of silver particles on the fibers. The materials were also characterized from a biological point of view in terms of antibacterial capability and cytotoxicity. Agar diffusion tests and bacterial enumeration tests were performed on Gram positive and Gram negative bacteria, namely Staphylococcus aureus and Escherichia coli. In vitro cytotoxicity tests were performed through the extract method on murine fibroblasts in order to verify if the presence of the silver coating affected the cellular viability and proliferation. Durability of the coating was also assessed, thus confirming the successful scaling up of the process, which will be therefore available for large-scale production. - Highlights: • Silver nanophases are increasingly used as effective antibacterial agent for biomedical applications. • Silver coatings were deposited on textiles through the in situ photo-reduction of a silver solution. • Flax fabrics were characterized from a biological and surface chemical point of view. • Scaling up of the process was confirmed.

  6. Gompertz kinetics model of fast chemical neurotransmission currents.

    Science.gov (United States)

    Easton, Dexter M

    2005-10-01

    At a chemical synapse, transmitter molecules ejected from presynaptic terminal(s) bind reversibly with postsynaptic receptors and trigger an increase in channel conductance to specific ions. This paper describes a simple but accurate predictive model for the time course of the synaptic conductance transient, based on Gompertz kinetics. In the model, two simple exponential decay terms set the rates of development and decline of transmitter action. The first, r, triggering conductance activation, is surrogate for the decelerated rate of growth of conductance, G. The second, r', responsible for Y, deactivation of the conductance, is surrogate for the decelerated rate of decline of transmitter action. Therefore, the differential equation for the net conductance change, g, triggered by the transmitter is dg/dt=g(r-r'). The solution of that equation yields the product of G(t), representing activation, and Y(t), which defines the proportional decline (deactivation) of the current. The model fits, over their full-time course, published records of macroscopic ionic current associated with fast chemical transmission. The Gompertz model is a convenient and accurate method for routine analysis and comparison of records of synaptic current and putative transmitter time course. A Gompertz fit requiring only three independent rate constants plus initial current appears indistinguishable from a Markov fit using seven rate constants.

  7. Structural characterization and photoluminescence properties of zinc oxide nano particles synthesized by chemical route method

    OpenAIRE

    P.B. Taunk; Das, R.; D.P. Bisen; Raunak kumar Tamrakar

    2015-01-01

    Nanostructures, crystalline Zinc oxide powder were synthesized by mixing Zinc chloride (0.04M) and sodium hydroxide (0.08M) using chemical route method. 0.001M molar concentrations of TEA (Tri ethanolamine) in aqueous solution used to the growing reaction solution. The powder samples are annealed at 190 °C. The experimental results indicate a successful growth of Zinc oxide in solid form which is not observed ever before. XRD, SEM, TEM and PL were performed to characterize the morphology, gro...

  8. Characterization of copper selenide thin films deposited by chemical bath deposition technique

    Science.gov (United States)

    Al-Mamun; Islam, A. B. M. O.

    2004-11-01

    A low-cost chemical bath deposition (CBD) technique has been used for the preparation of Cu2-xSe thin films onto glass substrates and deposited films were characterized by X-ray diffractometry (XRD), X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM) and UV-vis spectrophotometry. Good quality thin films of smooth surface of copper selenide thin films were deposited using sodium selenosulfate as a source of selenide ions. The structural and optical behaviour of the films are discussed in the light of the observed data.

  9. Growth of CdS nanoparticles by chemical method and its characterization

    Indian Academy of Sciences (India)

    R Bhattacharya; S Saha

    2008-07-01

    In the present work a simple chemical reduction method is followed to grow CdS nanoparticles at room temperature. The grown sample is ultrasonicated in acetone. The dispersed sample is characterized using electron diffraction technique. Simultaneously optical absorption of this sample is studied in the range of 400–700 nm. The photoluminescence spectrum of the sample is also studied. Results show the formation of nanoparticles. Hence an increase in band gap compared to bulk CdS and the as-prepared CdS nanoparticles have surface sulphur vacancies.

  10. 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.

  11. Studies on the chemical synthesis and characterization of lead oxide nanoparticles with different organic capping agents

    Energy Technology Data Exchange (ETDEWEB)

    Arulmozhi, K. T., E-mail: arulsheelphy@gmail.com [Physics Wing (DDE), Annamalai University, Tamil Nadu, India - 608 002 (India); Mythili, N. [Department of Physics, Annamalai University, Tamil Nadu, India - 608 002 (India)

    2013-12-15

    Lead oxide (PbO) nanoparticles were chemically synthesized using Lead (II) acetate as precursor. The effects of organic capping agents such as Oleic acid, Ethylene Diamine Tetra Acetic acid (EDTA) and Cetryl Tri Methyl Butoxide (CTAB) on the size and morphology of the nanoparticles were studied. Characterization techniques such as X-ray diffraction (XRD), Fourier Transform-Infrared spectroscopy (FT-IR), Photoluminescence (PL) Field Emission Scanning Electron Microscopy (FE-SEM), Energy Dispersive Spectroscopy (EDS) and Transmission Electron Microscopy (TEM) were used to analyse the prepared nanoparticles for their physical, structural and optical properties. The characterization studies reveal that the synthesized PbO nanoparticles had well defined crystalline structure and sizes in the range of 25 nm to 36 nm for capping agents used and 40 nm for pure PbO nanoparticles.

  12. Studies on the chemical synthesis and characterization of lead oxide nanoparticles with different organic capping agents

    Directory of Open Access Journals (Sweden)

    K. T. Arulmozhi

    2013-12-01

    Full Text Available Lead oxide (PbO nanoparticles were chemically synthesized using Lead (II acetate as precursor. The effects of organic capping agents such as Oleic acid, Ethylene Diamine Tetra Acetic acid (EDTA and Cetryl Tri Methyl Butoxide (CTAB on the size and morphology of the nanoparticles were studied. Characterization techniques such as X-ray diffraction (XRD, Fourier Transform-Infrared spectroscopy (FT-IR, Photoluminescence (PL Field Emission Scanning Electron Microscopy (FE-SEM, Energy Dispersive Spectroscopy (EDS and Transmission Electron Microscopy (TEM were used to analyse the prepared nanoparticles for their physical, structural and optical properties. The characterization studies reveal that the synthesized PbO nanoparticles had well defined crystalline structure and sizes in the range of 25 nm to 36 nm for capping agents used and 40 nm for pure PbO nanoparticles.

  13. Chemical synthesis and characterization of highly soluble conducting polyaniline in the mixtures of common solvents

    Directory of Open Access Journals (Sweden)

    Zeghioud Hichem

    2015-01-01

    Full Text Available This work presents the synthesis and characterization of soluble and conducting polyaniline PANI-PIA according to chemical polymerization route. This polymerization pathway leads to the formation of poly(itaconic acid doped polyaniline salts, which are highly soluble in a number of mixtures between organic common polar solvents and water, the solubility reaches 4 mg mL-1. The effect of synthesis parameters such as doping level on the conductivity and the study of solubility and other properties of the resulting PANI salts were also undertaken. The maximum of conductivity was found equal to 2.48×10-4 S cm-1 for fully protonated PANI-EB. In addition, various characterizations of the synthesized materials were also done with the help of viscosity measurements, UV-vis spectroscopy, XRD, FTIR and finally TGA for the thermal properties behaviour.

  14. The growth and in situ characterization of chemical vapor deposited SiO2

    Science.gov (United States)

    Iyer, R.; Chang, R. R.; Lile, D. L.

    1987-01-01

    This paper reports the results of studies of the kinetics of remote (indirect) plasma enhanced low pressure CVD growth of SiO2 on Si and InP and of the in situ characterization of the electrical surface properties of InP during CVD processing. In the latter case photoluminescence was employed as a convenient and sensitive noninvasive method for characterizing surface trap densities. It was determined that, provided certain precautions are taken, the growth of SiO2 occurs in a reproducible and systematic fashion that can be expressed in an analytic form useful for growth rate prediction. Moreover, the in situ photoluminescence studies have yielded information on sample degradation resulting from heating and chemical exposure during the CVD growth.

  15. A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure.

    Science.gov (United States)

    Cammi, Roberto

    2015-11-15

    A quantum chemical method for studying potential energy surfaces of reactive molecular systems at extreme high pressures is presented. The method is an extension of the standard Polarizable Continuum Model that is usually used for Quantum Chemical study of chemical reactions at a standard condition of pressure. The physical basis of the method and the corresponding computational protocol are described in necessary detail, and an application of the method to the dimerization of cyclopentadiene (up to 20 GPa) is reported.

  16. 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.

  17. Meteorological and Chemical Urban Scale Modelling for Shanghai Metropolitan Area

    Science.gov (United States)

    Mahura, Alexander; Nuterman, Roman; Gonzalez-Aparicio, Iratxe; Amstrup, Bjarne; Yang, Xiaohua; Baklanov, Alexander

    2016-04-01

    Urban air pollution is a serious problem in megacities and major industrial agglomerations of China. Therefore, air quality information is important for public. In particular, the Shanghai metropolitan area is well known as megacity having severe air pollution episodes. The Enviro-HIRLAM (Environment - HIgh Resolution Limited Area Model) is applied for on-line integrated meteorology and atmospheric composition forecasting for the Shanghai region of China. The model setup includes the urban Building Effects Parameterization module, describing different types of urban districts with its own morphological and aerodynamical characteristics. The model is running in downscaling chain from regional-to-urban scales for selected periods in summer and winter having both elevated pollution levels as well as unfavorable meteorological conditions. For these periods, the effects of urbanization are analyzed for spatio-temporal variability of atmospheric and chemical/aerosols patterns. The formation and development of meteorological (air and surface temperature, relative humidity, wind speed, cloud cover, boundary layer height) and chemical/aerosol patterns (concentration and deposition) due to influence of the metropolitan area is evaluated. The impact of Shanghai region on regional-to-urban scales as well as relationship between air pollution and meteorology are estimated.

  18. Mathematical models of thermal and chemical transport in geologic media

    Energy Technology Data Exchange (ETDEWEB)

    Lai, C.-H.

    1985-12-01

    Semi-analytical and numerical methods are used to investigate thermal and chemical transport processes in geologic media. The work is divided into two parts: (1) development of semi-analytical models for the analysis of uncoupled isothermal and nonisothermal fluid flow in naturally fractured media, and (2) development of a high resolution numerical code to address coupled nonisothermal chemical transport in geologic media. A semi-analytical model is developed for well test data analysis in naturally fractured reservoirs. A simple approximate analytical solution for pressure buildup and drawdown tests is developed. Methods based on the approximate solution are developed for the evaluation of important reservoir properties. Type curves for nonisothermal fluid flow in naturally fractured media are developed to design injection systems for maximum energy in hydrothermal systems. An accurate finite difference method for the solution of a convection-diffusion type equation is developed. The method is incorporated in a two-dimensional code to investigate free convection in a porous slab and kinetic silica-water reactions in geothermal systems. A multicomponent model considering the variations of pressure, temperature and silica concentration is developed to interpret the evolution of geothermal systems during exploitation.

  19. 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.

  20. Analytical model of plasma-chemical etching in planar reactor

    Science.gov (United States)

    Veselov, D. S.; Bakun, A. D.; Voronov, Yu A.; Kireev, V. Yu; Vasileva, O. V.

    2016-09-01

    The paper discusses an analytical model of plasma-chemical etching in planar diode- type reactor. Analytical expressions of etch rate and etch anisotropy were obtained. It is shown that etch anisotropy increases with increasing the ion current and ion energy. At the same time, etch selectivity of processed material decreases as compared with the mask. Etch rate decreases with the distance from the centre axis of the reactor. To decrease the loading effect, it is necessary to reduce the wafer temperature and pressure in the reactor, as well as increase the gas flow rate through the reactor.

  1. Tribo-chemical mechanisms of copper chemical mechanical planarization (CMP) - Fundamental investigations and integrated modeling

    Science.gov (United States)

    Tripathi, Shantanu

    In this work, copper Chemical Mechanical Planarization is identified primarily as a wear enhanced corrosion process (as opposed to the corrosion enhanced wear process assumed in existing modeling work), where intermittent abrasive action enhances the local oxidation rate, and is followed by time-dependant passivation of copper. Based on this mechanism, an integrated tribo-chemical model of material removal at the abrasive scale was developed based on oxidation of copper. This considers abrasive and pad properties, process parameters, and slurry chemistry. Three important components of this model -- the passivation kinetics of copper in CMP slurry chemicals; the mechanical properties of passive films on copper; and the interaction frequency of copper and abrasives -- are introduced. The first two components, in particular the passivation kinetics of copper, are extensively studied experimentally, while the third component is addressed theoretically. The passivation kinetics of copper (i.e. decrease in oxidation currents as passive films form on bare copper) were investigated by potential step chronoamperometry. Low cost microelectrodes were developed (first of its kind for studying copper CMP) to reduce many of the problems of traditional macroelectrodes, such as interference from capacitive charging, IR drops and low diffusion limited current. Electrochemical impedance spectroscopy (EIS) was used on copper microelectrodes in CMP slurry constituents to obtain equivalent circuit elements associated with different electrochemical phenomena (capacitive, kinetics, diffusion etc.) at different polarization potentials. The circuit elements were used to simulate chronoamperometry in a system where copper actively corrodes at anodic potentials; from the simulation and the experimental results, the current decay in this system was attributed entirely to capacitive charging. The circuit elements were also used to explain the chronoamperometry results in passivating and

  2. D-glucans from edible mushrooms: a review on the extraction, purification and chemical characterization approaches.

    Science.gov (United States)

    Ruthes, Andrea Caroline; Smiderle, Fhernanda Ribeiro; Iacomini, Marcello

    2015-03-06

    D-Glucans from edible mushrooms present diversified chemical structures. The most common type consists of a backbone of β-D-glucose (1→3)-linked frequently branched at O-6 by β-D-glucose residues as side chains. However it is possible to distinguish α-, β- and mixed D-glucans. Further discrimination could be made on the basis of glycosidic bond position in a pyranoid ring, distribution of specific glycosidic bonds along the chain, branching and molecular weight. The present manuscript reviews the processes of extraction, purification and chemical characterization of D-glucans, such as NMR studies, methylation analysis, Smith degradation, and some other methodologies employed in carbohydrate chemistry characterization. In addition, these polysaccharides are important because they can provide many therapeutic benefits related to their biological activity in animals and humans, either immunostimulatory activity, inhibiting tumor growth, as well as exerting antinociceptive and anti-inflammatory action, among others, which are usually attached to their structure, molecular weight and degree of branching.

  3. Chemical characterization and antiherpes activity of sulfated polysaccharides from Lithothamnion muelleri.

    Science.gov (United States)

    Malagoli, Bruna G; Cardozo, Francielle T G S; Gomes, Jose Hugo S; Ferraz, Vany P; Simões, Cláudia M O; Braga, Fernão C

    2014-05-01

    We report herein the chemical characterization and antiherpes activity of polysaccharides from the red alga Lithothamnion muelleri (Hapalidiaceae). The polysaccharide-rich fractions B1 and B2 were obtained by extraction with Na2CO3 and were purified by size exclusion chromatography to afford Fra-B1 and Fra-B2. The polysaccharides were characterized by FT-IR and chemical analysis (total contents of carbohydrates, proteins, sulfate and uronic acid), whereas their average molecular weights were estimated by high performance gel permeation chromatography. The monosaccharide analysis detected galactose, glucose, xylose, mannose, rhamnose and arabinose in the four polysaccharide samples. Antiherpetic in vitro assays showed that B1 and B2 inhibited Herpes Simplex Virus types 1 and 2 (HSV-1 and HSV-2) when added simultaneously to viral infection affording selectivity indices (SI=CC50/EC50) higher than 20. Investigation of the mechanism of action indicated that B1 and B2 act on the initial steps of HSV replication, mainly inhibiting viral adsorption but also viral penetration into the cells.

  4. Physico-chemical characterization of steel slag. Study of its behavior under simulated environmental conditions.

    Science.gov (United States)

    Navarro, Carla; Díaz, Mario; Villa-García, María A

    2010-07-15

    The chemical and mineralogical composition of steel slag produced in two ArcelorMittal steel plants located in the North of Spain, as well as the study of the influence of simulated environmental conditions on the properties of the slag stored in disposal areas, was carried out by elemental chemical analysis, XRF, X-ray diffraction, thermal analysis, and scanning electron microscopy with EDS analyzer. Spectroscopic characterization of the slag was also performed by using FTIR spectroscopy. Due to the potential uses of the slag as low cost adsorbent for water treatment and pollutants removal, its detailed textural characterization was carried out by nitrogen adsorption-desorption at 77 K and mercury intrusion porosimetry. The results show that the slag is a crystalline heterogeneous material whose main components are iron oxides, calcium (magnesium) compounds (hydroxide, oxide, silicates, and carbonate), elemental iron, and quartz. The slags are porous materials with specific surface area of 11 m(2)g(-1), containing both mesopores and macropores. Slag exposure to simulated environmental conditions lead to the formation of carbonate phases. Carbonation reduces the leaching of alkaline earth elements as well as the release of the harmful trace elements Cr (VI) and V. Steel slags with high contents of portlandite and calcium silicates are potential raw materials for CO(2) long-term storage.

  5. Chemical characterization of fine organic aerosol for source apportionment at Monterrey, Mexico

    Directory of Open Access Journals (Sweden)

    Y. Mancilla

    2015-07-01

    events. Finally, source attribution results obtained using the CMB model indicate that emissions from motor vehicle exhausts are the most important, accounting for the 64 % of the PM2.5. The vegetative detritus and biomass burning had the smallest contribution (2.2 % of the PM2.5. To our knowledge, this is the second study to explore the broad chemical characterization of fine organic aerosol in Mexico and the first for the MMA.

  6. Modeling drug- and chemical- induced hepatotoxicity with systems biology approaches

    Directory of Open Access Journals (Sweden)

    Sudin eBhattacharya

    2012-12-01

    Full Text Available We provide an overview of computational systems biology approaches as applied to the study of chemical- and drug-induced toxicity. The concept of ‘toxicity pathways’ is described in the context of the 2007 US National Academies of Science report, Toxicity testing in the 21st Century: A Vision and A Strategy. Pathway mapping and modeling based on network biology concepts are a key component of the vision laid out in this report for a more biologically-based analysis of dose-response behavior and the safety of chemicals and drugs. We focus on toxicity of the liver (hepatotoxicity – a complex phenotypic response with contributions from a number of different cell types and biological processes. We describe three case studies of complementary multi-scale computational modeling approaches to understand perturbation of toxicity pathways in the human liver as a result of exposure to environmental contaminants and specific drugs. One approach involves development of a spatial, multicellular virtual tissue model of the liver lobule that combines molecular circuits in individual hepatocytes with cell-cell interactions and blood-mediated transport of toxicants through hepatic sinusoids, to enable quantitative, mechanistic prediction of hepatic dose-response for activation of the AhR toxicity pathway. Simultaneously, methods are being developing to extract quantitative maps of intracellular signaling and transcriptional regulatory networks perturbed by environmental contaminants, using a combination of gene expression and genome-wide protein-DNA interaction data. A predictive physiological model (DILIsymTM to understand drug-induced liver injury (DILI, the most common adverse event leading to termination of clinical development programs and regulatory actions on drugs, is also described. The model initially focuses on reactive metabolite-induced DILI in response to administration of acetaminophen, and spans multiple biological scales.

  7. Two-dimensional numerical and eco-toxicological modeling of chemical spills

    Institute of Scientific and Technical Information of China (English)

    Suiliang HUANG; Yafei JIA; Sam S. Y. WANG

    2009-01-01

    The effects of chemical spills on aquatic nontarget organisms were evaluated in this study. Based on a review of three types of current eco-toxicological models of chemicals, i.e., ACQUATOX model of the US-EPA, Hudson River Model of PCBs, and critical body residual (CBR) model and dynamic energy budget (DEBtox)model, this paper presents an uncoupled numerical ecotoxicological model. The transport and transformation of spilled chemicals were simulated by a chemical transport model (including flow and sediment transport), and the mortalities of an organism caused by the chemicals were simulated by the extended threshold damage model,separately. Due to extreme scarcity of data, this model was applied to two hypothetical cases of chemical spills happening upstream of a lake. Theoretical analysis and simulated results indicated that this model is capable of reasonably predicting the acute effects of chemical spills on aquatic ecosystems or organism killings.

  8. 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

  9. 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.

  10. Chemical characterization of municipal wastewater sludges produced by two-phase anaerobic digestion for biogas production

    Energy Technology Data Exchange (ETDEWEB)

    Francioso, Ornella, E-mail: ornella.francioso@unibo.it [Dipartimento di Scienze e Tecnologie Agroambientali, V.le Fanin 40, 40127 Bologna (Italy); Rodriguez-Estrada, Maria Teresa [Dipartimento di Scienze degli Alimenti, V.le Fanin 40, 40127 Bologna (Italy); Montecchio, Daniela [Dipartimento di Scienze e Tecnologie Agroambientali, V.le Fanin 40, 40127 Bologna (Italy); Salomoni, Cesare; Caputo, Armando [Biotec sys srl, Via Gaetano Tacconi, 59, 40139 Bologna (Italy); Palenzona, Domenico [Dipartimento di Biologia Evoluzionistica Sperimentale, Via Selmi 3, 40126 Bologna (Italy)

    2010-03-15

    In the present study, the chemical features of municipal wastewater sludges treated in two-phase separate digesters (one for acetogenesis and the other one for methanogenesis), were characterized by using chemical analysis, stable carbon isotope ratios ({delta}{sup 13}C), HS-SPME-GC-MS, TG-DTA analysis and DRIFT spectroscopy. The results obtained showed that sludges from acetogenesis and methanogenesis differed from each other, as well as from influent raw sludges. Both processes exhibited a diverse chemical pattern in term of VFA and VOC. Additional variations were observed for {delta}{sup 13}C values that changed from acetogenesis to methanogenesis, as a consequence of fermentation processes that led to a greater fractionation of {sup 12}C with respect to the {sup 13}C isotope. Similarly, the thermal profiles of acetogenesis and methanogenesis sludges greatly differed in terms of heat combustion produced. These changes were also supported by higher lipid content (probably fatty acids) in acetogenesis than in methanogenesis, as also shown by DRIFT spectroscopy.

  11. Physical-chemical characterization of Tunisian clays for the synthesis of geopolymers materials

    Science.gov (United States)

    Selmani, S.; Essaidi, N.; Gouny, F.; Bouaziz, S.; Joussein, E.; Driss, A.; Sdiri, A.; Rossignol, S.

    2015-03-01

    Natural clay materials from Tunisia were examined as an aluminosilicate source for the synthesis of consolidated materials at low temperatures. Three clay samples were collected from the El Kef, Douiret and Gafsa basins and calcined at different temperatures. All of the samples were characterized using chemical and mineralogical analyses, thermogravimetry, dilatometry, and Fourier transform infrared spectroscopy (FTIR) measurements. The chemical (XRF) and mineralogical analyses (XRD and FTIR) indicated that all of the samples contained various amounts of kaolinite and quartz, followed by calcite, mica, palygorskite and gypsum. Curing produced a binder which did not significantly affect the physic-chemical properties of these clays. The obtained materials heterogeneous did not reach the geopolymerization stage, most likely because of their low kaolinite content. The addition of a suitable aluminosilicate to these clays is therefore recommended to produce homogeneous consolidated geopolymers. The synthesized materials obtained after the addition of metakaolin to the formulation to improve reactivity have interesting properties, thereby providing good potential for Tunisian clays in the synthesis of geopolymers.

  12. Chemical Mineralogy, Geochemical Characterization and Petrography of the Cambumbia Stock, Northern Andes, South America, Colombia

    Science.gov (United States)

    Rojas Lequerica, Salvador; María Jaramillo Mejía, José; Concha Perdomo, Ana Elena; Jimenez Quintero, Camilo

    2013-04-01

    The Cambumbia Stock is located on the western flank of the Central Cordillera of the northern Andes, South America. The goals of this study were to characterize the mineral chemistry, the geochemical composition and the petrography of the Cambumbia igneous body and to establish its petrogenesis. We collected 41 samples, selected 28 for thin section petrographic analysis, 14 for whole rock elementary chemical determination by ICP-MS and 4 for chemical mineralogy by LA-ICP(JEOL JXA-8200). Petrographically the samples were classified as 30 % hornblende-gabbro, 30% pyroxene-gabbros, 10% diorites, 10% olivine-gabbro, 7% gabbronorites, 7% tonalities and 3% norite, 3% wehrlite, the rock varies from medium to coarse hipidiomorfic and holocristaline texture, with local microporfiritic texture. Spot elemental chemical analysis of the some minerals in 4 samples show the range of the major elemental composition is plagioclase (labradorite), clinopyroxene (augite), horblende (magnesiohornblende), olivine (fayalite())Chemical mineralogy shows the variety of minerals in this rock, essential minerals correspond to bytownite, augite, magnesio-honblende, fallaite and titanite. We conclude base on the SiO2 Vs Total Alkalis graph that the samples correspond to the sub-alkaline series with low K content, mainly in the calc-alkaline series. By using the SiO2 vs TiO2, Th/Yb vs Ta/Yb and Zr/117-Th-Nb/16 diagrams it was determined that these rocks were generated in two geotectonic environments: one type MOR (extension) and other island arc (subduction, compression). Recently, a U/Pb age was obtained by the Universidad de Caldas in zircon in 2009 (not published data), yielded an age of 233.41 ± 3.4 Ma (Carnian - Upper Triassic). Petrographic geochemical and geochronology comparisons between the rocks of Cambumbia Stock and Diorite and Gabbro El Pueblito (located about 25 km to the north-west) and with U/Pb age 231 ± 8 may postulate a possible genetic link between them. These ages are

  13. Characterization of the chemical composition of a block copolymer by liquid chromatography/mass spectrometry using atmospheric pressure chemical ionization and electrospray ionization

    NARCIS (Netherlands)

    Leeuwen, van Suze M.; Tan, BoonHua; Grijpma, Dirk W.; Feijen, J.; Karst, Uwe

    2007-01-01

    Liquid chromatography/mass spectrometry (LC/MS) with electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) in the positive and negative ion modes was used for the characterization of a block copolymer consisting of methoxy poly(ethylene oxide) (mPEO), an -caprolactone (CL

  14. Characterization of the chemical composition of a block copolymer by liquid chromatography/mass spectrometry using atmospheric pressure chemical ionization and electrospray ionization

    NARCIS (Netherlands)

    van Leeuwen, Suze M.; Tan, BoonHua; Grijpma, Dirk W.; Fejen, Jan; Karst, Uwe

    2007-01-01

    Liquid chromatography/mass spectrometry (LC/MS) with electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) in the positive and negative ion modes was used for the characterization of a block copolymer consisting of methoxy poly(ethylene oxide) (mPEO), an epsilon-caprolact

  15. Uncertainty quantification for quantum chemical models of complex reaction networks.

    Science.gov (United States)

    Proppe, Jonny; Husch, Tamara; Simm, Gregor N; Reiher, Markus

    2016-12-22

    For the quantitative understanding of complex chemical reaction mechanisms, it is, in general, necessary to accurately determine the corresponding free energy surface and to solve the resulting continuous-time reaction rate equations for a continuous state space. For a general (complex) reaction network, it is computationally hard to fulfill these two requirements. However, it is possible to approximately address these challenges in a physically consistent way. On the one hand, it may be sufficient to consider approximate free energies if a reliable uncertainty measure can be provided. On the other hand, a highly resolved time evolution may not be necessary to still determine quantitative fluxes in a reaction network if one is interested in specific time scales. In this paper, we present discrete-time kinetic simulations in discrete state space taking free energy uncertainties into account. The method builds upon thermo-chemical data obtained from electronic structure calculations in a condensed-phase model. Our kinetic approach supports the analysis of general reaction networks spanning multiple time scales, which is here demonstrated for the example of the formose reaction. An important application of our approach is the detection of regions in a reaction network which require further investigation, given the uncertainties introduced by both approximate electronic structure methods and kinetic models. Such cases can then be studied in greater detail with more sophisticated first-principles calculations and kinetic simulations.

  16. Modelling the chemical evolution in galaxies with KROME

    CERN Document Server

    Bovino, Stefano; Capelo, Pedro R; Schleicher, Dominik R G; Banerjee, R

    2015-01-01

    In this paper we present and test chemical models for three-dimensional hydrodynamical simulations of galaxy evolution. The microphysics is modelled by employing the public chemistry package KROME and the chemical networks have been tested to work in a wide range of densities and temperatures. We describe a simple H/He network following the formation of H2, and a more sophisticated network which includes metals. Photochemistry, thermal processes, and different prescriptions for the H2 catalysis on dust are presented and tested within a simple one-zone framework. We explore the effect of changing some of the key parameters such as metallicity, radiation and non-equilibrium versus equilibrium metal cooling approximations on the transition between the different gas phases. We find that employing an accurate treatment of the dust-related processes induces a faster HI-H2 transition. In addition, we show when the equilibrium assumption for metal cooling holds, and how a non-equilibrium approach affects the thermal ...

  17. 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.

  18. Reaction Networks For Interstellar Chemical Modelling: Improvements and Challenges

    CERN Document Server

    Wakelam, V; Herbst, E; Troe, J; Geppert, W; Linnartz, H; Oberg, K; Roueff, E; Agundez, M; Pernot, P; Cuppen, H M; Loison, J C; Talbi, D

    2010-01-01

    We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes -- ion-neutral reactions, neutral-neutral reactions, radiative association, and dissociative recombination -- is reviewed. Emphasis is placed on those reactions that have been identified, by sensitivity analyses, as 'crucial' in determining the predicted abundances of the species observed in the interstellar medium. These sensitivity analyses have been carried out for gas-phase models of three representative, molecule-rich, astronomical sources: the cold dense molecular clouds TMC-1 and L134N, and the expanding circumstellar envelope IRC +10216. Our review has led to the proposal of new values and uncertainties for the rate coefficients of many of the key reactions. The impact of these new data on the predicted abundances in TMC-1 and L134N is reported. Interstellar dust p...

  19. 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.

  20. Advances on models, characterizations and applications

    CERN Document Server

    Balakrishnan, N; Gebizlioglu, O L

    2005-01-01

    PrefaceContributorsThe Shapes of the Probability Density, Hazard, and Reverse Hazard FunctionsMasaaki SibuyaStochastic Ordering of Risks, Influence of Dependence, and A.S. ConstructionsLudger RüschendorfThe q-Factorial Moments of Discrete q-Distributions and a Characterization of the Euler DistributionCh.A. Charalambides and N. PapadatosOn the Characterization of Distributions Through the Properties of Conditional Expectations of Order StatisticsI. Bairamov and O. GebizliogluCharacterization of the Exponential Distribution by Conditional Expectations of Generalized SpacingsErhard Cramer and Ud

  1. Characterizing summertime chemical boundary conditions for airmasses entering the US West Coast

    Directory of Open Access Journals (Sweden)

    G. G. Pfister

    2010-11-01

    Full Text Available The objective of this study is to analyze the pollution inflow into California during summertime and how it impacts surface air quality through combined analysis of a suite of observations and global and regional models. The focus is on the transpacific pollution transport investigated by the NASA Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS mission in June 2008. Additional observations include satellite retrievals of carbon monoxide and ozone by the EOS Aura Tropospheric Emissions Spectrometer (TES, aircraft measurements from the MOZAIC program and ozonesondes. We compare chemical boundary conditions (BC from the MOZART-4 global model, which are commonly used in regional simulations, with measured concentrations to quantify both the accuracy of the model results and the variability in pollution inflow. Both observations and model reflect a large variability in pollution inflow on temporal and spatial scales, but the global model captures only about half of the observed free tropospheric variability. Model tracer contributions show a large contribution from Asian emissions in the inflow. Recirculation of local US pollution can impact chemical BC, emphasizing the importance of consistency between the global model simulations used for BC and the regional model in terms of emissions, chemistry and transport. Aircraft measurements in the free troposphere over California show similar concentration range, variability and source contributions as free tropospheric air masses over ocean, but caution has to be taken that local pollution aloft is not misinterpreted as inflow. A flight route specifically designed to sample boundary conditions during ARCTAS-CARB showed a prevalence of plumes transported from Asia and thus may not be fully representative for average inflow conditions. Sensitivity simulations with a regional model with altered BCs show that the temporal variability in the pollution inflow does

  2. Physical and chemical characterizations of corn stover and poplar solids resulting from leading pretreatment technologies.

    Science.gov (United States)

    Kumar, Rajeev; Mago, Gaurav; Balan, Venkatesh; Wyman, Charles E

    2009-09-01

    In order to investigate changes in substrate chemical and physical features after pretreatment, several characterizations were performed on untreated (UT) corn stover and poplar and their solids resulting pretreatments by ammonia fiber expansion (AFEX), ammonia recycled percolation (ARP), controlled pH, dilute acid, flowthrough, lime, and SO(2) technologies. In addition to measuring the chemical compositions including acetyl content, physical attributes determined were biomass crystallinity, cellulose degree of polymerization, cellulase adsorption capacity of pretreated solids and enzymatically extracted lignin, copper number, FT-IR responses, scanning electron microscopy (SEM) visualizations, and surface atomic composition by electron spectroscopy of chemical analysis (ESCA). Lime pretreatment removed the most acetyl groups from both corn stover and poplar, while AFEX removed the least. Low pH pretreatments depolymerized cellulose and enhanced biomass crystallinity much more than higher pH approaches. Lime pretreated corn stover solids and flowthrough pretreated poplar solids had the highest cellulase adsorption capacity, while dilute acid pretreated corn stover solids and controlled pH pretreated poplar solids had the least. Furthermore, enzymatically extracted AFEX lignin preparations for both corn stover and poplar had the lowest cellulase adsorption capacity. ESCA results showed that SO(2) pretreated solids had the highest surface O/C ratio for poplar, but for corn stover, the highest value was observed for dilute acid pretreatment with a Parr reactor. Although dependent on pretreatment and substrate, FT-IR data showed that along with changes in cross linking and chemical changes, pretreatments may also decrystallize cellulose and change the ratio of crystalline cellulose polymorphs (Ialpha/Ibeta).

  3. Characterizations of some bivariate models using reciprocal coordinate subtangents

    Directory of Open Access Journals (Sweden)

    Sreenarayanapurath Madhavan Sunoj

    2014-06-01

    Full Text Available In the present paper, we consider the bivariate version of reciprocal coordinate subtangent (RCST and study its usefulness in characterizing some important bivariate models.  In particular, characterization results are proved for a general bivariate model whose conditional distributions are proportional hazard rate models (see Navarro and Sarabia, 2011, Sarmanov family and Ali-Mikhail-Haq family of bivariate distributions.  We also study the relationship between local dependence function and reciprocal subtangent and a characterization result is proved for a bivariate model proposed by Jones (1998.  Further, the concept of reciprocal coordinate subtangent is extended to conditionally specified models.

  4. Overview of chemical modeling of nuclear waste glass dissolution

    Energy Technology Data Exchange (ETDEWEB)

    Bourcier, W.L.

    1991-02-01

    Glass dissolution takes place through metal leaching and hydration of the glass surface accompanied by development of alternation layers of varying crystallinity. The reaction which controls the long-term glass dissolution rate appears to be surface layer dissolution. This reaction is reversible because the buildup of dissolved species in solution slows the dissolution rate due to a decreased dissolution affinity. Glass dissolution rates are therefore highly dependent on silica concentrations in solution because silica is the major component of the alteration layer. Chemical modeling of glass dissolution using reaction path computer codes has successfully been applied to short term experimental tests and used to predict long-term repository performance. Current problems and limitations of the models include a poorly defined long-term glass dissolution mechanism, the use of model parameters determined from the same experiments that the model is used to predict, and the lack of sufficient validation of key assumptions in the modeling approach. Work is in progress that addresses these issues. 41 refs., 7 figs., 2 tabs.

  5. Chemical and mineralogical characterization of the bentonite buffer for the acceptance control procedure in a KBS-3 repository

    Energy Technology Data Exchange (ETDEWEB)

    Karnland, Ola (Clay Technology AB, Lund (Sweden))

    2010-09-15

    The present report concerns the chemical and mineralogical characterization of potential buffer materials. A short mineralogical description of bentonite and montmorillonite is given. The report defines, and exemplifies analyses and tests planned for the acceptance control of the bulk material concerning chemical composition, mineralogical composition, original exchangeable cations, cation exchange capacity (CEC), grain density, specific surface area, granule size, water content. In addition, analyses of the clay fraction, i.e. material with a grain size smaller than 2 mum, are described with respect to chemical composition including layer charge, layer charge distribution and cation exchange capacity (CEC). Results from the report by /Karnland et al. 2006/ concerning the two reference bentonites MX-80 and IBECO RWC are used to illustrate the accuracy and precision of the analyses. For each type of analyses the purpose, technique and, in relevant cases, also limits are discussed briefly. An empirical model for determining swelling pressure is presented and used for the quantification of the expected sealing properties given the limits concerning buffer density and montmorillonite content. For the reference bentonites MX-80, the stipulated montmorillonite content interval from 0.75 to 0.9 gives a pressure interval from 8 to 11 MPa at the nominal saturated density 2,000 kg/m3. The stipulated saturated density interval from 1,950 to 2,050 kg/m3 gives a pressure range from 6 to 15 MPa at the measured montmorillonite content of 83% by weight. The combined effects of the stipulated montmorillonite content interval and saturated density interval lead to a pressure range from 5 to 17 MPa. If the increasing effect of accessory minerals, which is proposed by the model, is not taken into account then the combined pressure range is 3 to 14 MPa

  6. Mechanical characterization and modeling of curing thermosets

    NARCIS (Netherlands)

    Van 't Hof, C.

    2006-01-01

    Chemical shrinkage and simultaneous build-up of mechanical properties in curing thermosets leads to the build-up of residual stresses and strains. Depending on the constraints these may cause interface failure, dimensional inaccuracy or failure in the thermoset or its surrounding structure. The pre

  7. 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.

  8. Toxicity characterization of environmental chemicals by the US National Toxicology Program: an overview.

    Science.gov (United States)

    Chhabra, Rajendra S; Bucher, John R; Wolfe, Mary; Portier, Christopher

    2003-08-01

    The US National Toxicology Program (NTP) is an interagency program whose mission is to evaluate agents of public health concern by developing and applying the tools of modern toxicology and molecular biology. Chemicals substances or physical agents selected for toxicology and carcinogenesis evaluations by the NTP are usually studied in a series of subacute (14-day exposure), subchronic (90-day exposure) and chronic (2-year exposure) studies in rodents. The NTP has published more than 500 reports of the findings and conclusions from its toxicology and carcinogenesis studies. In more specialized studies, the NTP also evaluates adverse effects on the structure and function of the immune, reproductive, nervous, and respiratory systems. The program attempts to evaluate and appropriately incorporate new technologies to improve the way we study the toxicity of chemicals. For example, the program has extensively evaluated several transgenic mouse models for their potential use as short-term cancer screens and has been a full participant in an international effort to examine their usefulness in pharmaceutical registration. Toxicogenomics, an emerging scientific field that examines the expression of thousands of genes simultaneously in response to chemical exposure, holds promise for future application to better understand the underlying mechanisms of chemical toxicity. A number of public health issues being addressed by the NTP are not only of national importance but also have global impact, such as the potential for endocrine disruptors to influence development and carcinogenesis and the safety of herbal medicines and dietary supplements. The program participates in the preparation of national and international toxicity testing guidelines and the findings from NTP studies are widely used for risk assessments by international organizations and federal agencies. The NTP maintains databases that contain toxicity, and health and safety information on a large number of

  9. Chemical Modeling of Acid-Base Properties of Soluble Biopolymers Derived from Municipal Waste Treatment Materials

    Science.gov (United States)

    Tabasso, Silvia; Berto, Silvia; Rosato, Roberta; Tafur Marinos, Janeth Alicia; Ginepro, Marco; Zelano, Vincenzo; Daniele, Pier Giuseppe; Montoneri, Enzo

    2015-01-01

    This work reports a study of the proton-binding capacity of biopolymers obtained from different materials supplied by a municipal biowaste treatment plant located in Northern Italy. One material was the anaerobic fermentation digestate of the urban wastes organic humid fraction. The others were the compost of home and public gardening residues and the compost of the mix of the above residues, digestate and sewage sludge. These materials were hydrolyzed under alkaline conditions to yield the biopolymers by saponification. The biopolymers were characterized by 13C NMR spectroscopy, elemental analysis and potentiometric titration. The titration data were elaborated to attain chemical models for interpretation of the proton-binding capacity of the biopolymers obtaining the acidic sites concentrations and their protonation constants. The results obtained with the models and by NMR spectroscopy were elaborated together in order to better characterize the nature of the macromolecules. The chemical nature of the biopolymers was found dependent upon the nature of the sourcing materials. PMID:25658795

  10. Chemical Modeling of Acid-Base Properties of Soluble Biopolymers Derived from Municipal Waste Treatment Materials

    Directory of Open Access Journals (Sweden)

    Silvia Tabasso

    2015-02-01

    Full Text Available This work reports a study of the proton-binding capacity of biopolymers obtained from different materials supplied by a municipal biowaste treatment plant located in Northern Italy. One material was the anaerobic fermentation digestate of the urban wastes organic humid fraction. The others were the compost of home and public gardening residues and the compost of the mix of the above residues, digestate and sewage sludge. These materials were hydrolyzed under alkaline conditions to yield the biopolymers by saponification. The biopolymers were characterized by 13C NMR spectroscopy, elemental analysis and potentiometric titration. The titration data were elaborated to attain chemical models for interpretation of the proton-binding capacity of the biopolymers obtaining the acidic sites concentrations and their protonation constants. The results obtained with the models and by NMR spectroscopy were elaborated together in order to better characterize the nature of the macromolecules. The chemical nature of the biopolymers was found dependent upon the nature of the sourcing materials.

  11. Upper D region chemical kinetic modeling of LORE relaxation times

    Science.gov (United States)

    Gordillo-Vázquez, F. J.; Luque, A.; Haldoupis, C.

    2016-04-01

    The recovery times of upper D region electron density elevations, caused by lightning-induced electromagnetic pulses (EMP), are modeled. The work was motivated from the need to understand a recently identified narrowband VLF perturbation named LOREs, an acronym for LOng Recovery Early VLF events. LOREs associate with long-living electron density perturbations in the upper D region ionosphere; they are generated by strong EMP radiated from large peak current intensities of ±CG (cloud to ground) lightning discharges, known also to be capable of producing elves. Relaxation model scenarios are considered first for a weak enhancement in electron density and then for a much stronger one caused by an intense lightning EMP acting as an impulsive ionization source. The full nonequilibrium kinetic modeling of the perturbed mesosphere in the 76 to 92 km range during LORE-occurring conditions predicts that the electron density relaxation time is controlled by electron attachment at lower altitudes, whereas above 79 km attachment is balanced totally by associative electron detachment so that electron loss at these higher altitudes is controlled mainly by electron recombination with hydrated positive clusters H+(H2O)n and secondarily by dissociative recombination with NO+ ions, a process which gradually dominates at altitudes >88 km. The calculated recovery times agree fairly well with LORE observations. In addition, a simplified (quasi-analytic) model build for the key charged species and chemical reactions is applied, which arrives at similar results with those of the full kinetic model. Finally, the modeled recovery estimates for lower altitudes, that is <79 km, are in good agreement with the observed short recovery times of typical early VLF events, which are known to be associated with sprites.

  12. Long-term Chemical Characterization of Submicron Aerosol Particles in the Amazon Forest - ATTO Station

    Science.gov (United States)

    Carbone, S.; Brito, J.; Rizzo, L. V.; Holanda, B. A.; Cirino, G. G.; Saturno, J.; Krüger, M. L.; Pöhlker, C.; Ng, N. L.; Xu, L.; Andreae, M. O.; Artaxo, P.

    2015-12-01

    The study of the chemical composition of aerosol particles in the Amazon forest represents a step forward to understand the strong coupling between the atmosphere and the forest. For this reason submicron aerosol particles were investigated in the Amazon forest, where biogenic and anthropogenic aerosol particles coexist at the different seasons (wet/dry). The measurements were performed at the ATTO station, which is located about 150 km northeast of Manaus. At ATTO station the Aerosol chemical speciation monitor (ACSM, Aerodyne) and the Multiangle absorption photometer (MAAP, Thermo 5012) have been operated continuously from March 2014 to July 2015. In this study, long-term measurements (near-real-time, ~30 minutes) of PM1 chemical composition were investigated for the first time in this environment.The wet season presented lower concentrations than the dry season (~5 times). In terms of chemical composition, both seasons were dominated by organics (75 and 63%) followed by sulfate (11 and 13%). Nitrate presented different ratio values between the mass-to-charges 30 to 46 (main nitrate fragments) suggesting the presence of nitrate as inorganic and organic nitrate during both seasons. The results indicated that about 75% of the nitrate signal was from organic nitrate during the dry season. In addition, several episodes with elevated amount of chloride, likely in the form of sea-salt from the Atlantic Ocean, were observed during the wet season. During those episodes, chloride comprised up to 7% of the PM1. During the dry season, chloride was also observed; however, with different volatility, which suggested that Chloride was present in different form and source. Moreover, the constant presence of sulfate and BC during the wet season might be related to biomass burning emissions from Africa. BC concentration was 2.5 times higher during the dry season. Further characterization of the organic fraction was accomplished with the positive matrix factorization (PMF), which

  13. AB-stacked multilayer graphene synthesized via chemical vapor deposition: a characterization by hot carrier transport.

    Science.gov (United States)

    Diaz-Pinto, Carlos; De, Debtanu; Hadjiev, Viktor G; Peng, Haibing

    2012-02-28

    We report the synthesis of AB-stacked multilayer graphene via ambient pressure chemical vapor deposition on Cu foils and demonstrate a method to construct suspended multilayer graphene devices. In four-terminal geometry, such devices were characterized by hot carrier transport at temperatures down to 240 mK and in magnetic fields up to 14 T. The differential conductance (dI/dV) shows a characteristic dip at longitudinal voltage bias V = 0 at low temperatures, indicating the presence of hot electron effect due to a weak electron-phonon coupling. Under magnetic fields, the magnitude of the dI/dV dip diminishes through the enhanced intra-Landau level cyclotron phonon scattering. Our results provide new perspectives in obtaining and understanding AB-stacked multilayer graphene, important for future graphene-based applications.

  14. Characterization and Wettability of ZnO Film Prepared by Chemical Etching Method

    Institute of Scientific and Technical Information of China (English)

    GUO Hua-xi; JIA Hui-ying; ZENG Jian-bo; CONG Qian; REN Lu-quan

    2013-01-01

    ZnO thin films were prepared by a chemical etching method and their wettability was investigated.The structure and surface composition structure were characterized by means of scanning electron microscopy,X-ray photoelectronic spectrometry(XPS),X-ray diffraction(XRD) and Raman spectrometry.These analyses reveal that the etched films were large-scale micro-nanohierarchical structures composed of a Zn core and a ZnO coating.Superhydrophobic surfaces with water contact angles of over 150° were obtained by n-octadecanethiol(ODT) modification.The XPS and Raman results indicate that ODT molecules were bound to the ZnO surface with the S head group by forming Zn—S bond.

  15. Preparation and characterization of nanostructured copper bismuth diselenide thin films from a chemical route

    Indian Academy of Sciences (India)

    R H Bari; L A Patil

    2010-12-01

    Thin films of copper bismuth diselenide were prepared by chemical bath deposition technique onto glass substrate below 60°C. The deposition parameters such as time, temperature of deposition and pH of the solution, were optimized. The set of films having different elemental compositions was prepared by varying Cu/Bi ratio from 0.13–1.74. Studies on structure, composition, morphology, optical absorption and electrical conductivity of the films were carried out and discussed. Characterization includes X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), energy dispersive X-ray analysis (EDAX), absorption spectroscopy, and electrical conductivity. The results are discussed and interpreted.

  16. Characterization of chemical bath deposited buffer layers for thin film solar cell applications

    Energy Technology Data Exchange (ETDEWEB)

    Dwyer, D.; Efstathiadis, H.; Haldar, P. [College of Nanoscale Science and Engineering, University at Albany - State University of New York, 257 Fuller Rd., Albany, NY 12203 (United States); Sun, R. [Angstrom Sun Technologies Inc., 33 Nagog Park, Acton, MA 01720 (United States)

    2010-10-15

    Cadmium sulfide (CdS), indium sulfide (In{sub 2}S{sub 3}) and zinc sulfide (ZnS) thin films have been deposited by chemical bath deposition (CBD) for buffer layer applications in Cu-chalcopyrite-based thin film solar cells. Films were characterized by scanning electron microscopy (SEM), UV-Vis transmission, X-ray photoelectron spectroscopy (XPS), grazing-incidence X-ray diffraction (GIXRD), and spectroscopic ellipsometry. Results indicate CdS can be deposited with low oxygen content and high light transmission over 245-1700 nm. CBD-ZnS and CBD-InS both exhibit 5-10% less light transmission than CdS in the same thickness range. In terms of light transmission and degree of impurities CdS appears to be a better buffer material than CBD-ZnS or CBD-InS. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  17. Physical and chemical characterization of titanium-alginate samples for biomedical applications

    Energy Technology Data Exchange (ETDEWEB)

    Morani, L.M.; Ribeiro, A.A.; Oliveira, M.V. de; Dantas, F.M.L., E-mail: marize.varella@int.gov.b [Instituto Nacional de Tecnologia (INT), Rio de Janeiro, RJ (Brazil); Leao, M.H.M.R. [Universidade Federal do Rio de Janeiro (EQ/UFRJ), RJ (Brazil). Escola de Quimica

    2010-07-01

    The sol-gel technique combined with powder metallurgy may be an alternative to produce titanium parts for bioengineering, with the advantage of eliminating the powder compaction step, which may introduce defects. The present work introduces a system consisted of titanium powder and sodium alginate suspension, which undergoes reticulation in contact with a calcium salt solution, obtaining titanium/calcium alginate hydrogel with granule morphology. The characterization of the raw materials and granules of calcium alginate and titanium/calcium alginate was performed by x-ray fluorescence spectroscopy and thermogravimetric analysis. The granules topography was analyzed by scanning electron microscopy/EDS. Titanium and sodium alginate chemical composition were adequate for use as raw materials, showing that the methodology used is suitable for processing titanium samples for further consolidation by sintering, in order to produce titanium parts. (author)

  18. Chemical characterization of the pulp, peel and seeds of cocona (Solanum sessiliflorum Dunal

    Directory of Open Access Journals (Sweden)

    Liliana SERNA-COCK

    2015-09-01

    Full Text Available Summary The chemical characterization of the pulp, peel and seeds of cocona (Solanum sessiliflorum Dunal was determined. In artisanal fruit processing, 26.3% of peel and 9.7% of seeds were obtained. The seeds showed a high potential for the development of value-added products because of their dry matter contents (23.46% as follows: carbohydrate (69.37% dry basis (d.b., nitrogen (3.18 g/100 g of seed d.b., K (0.023 g/100 g of seed d.b., Fe (0.0185 g/100 g of seed d.b. and dietary fiber (21.27 g/100 g of seed d.b.. The carbohydrate, dietary fibre and mineral contents of the pulp, peel and seeds also highlighted the agroindustrial potential of the fruit in that these constituents could be used to develop functional foods, food additives, preparations for functional diets and dietary supplements.

  19. Characterization of the chemical architecture of carbon-fiber microelectrodes. 1. Carboxylates.

    Science.gov (United States)

    Pantano, P; Kuhr, W G

    1991-07-15

    A new method to characterize the chemical architecture of a carbon-fiber microelectrode surface is described. Derivatization of carboxyl groups on the carbon surface with a poly(oxyalkalene)diamine (Jeffamine ED-600), followed by biotinylation of the free amine, allowed the attachment of a fluorescein isothiocyanate (FITC) conjugate of ExtrAvidin. The fluorescence observed after excitation at 488 nm was imaged with a fluorescence microscope equipped with a CCD camera, yielding a spatial map of the distribution of modified carboxyl groups on the surface of the carbon fiber with 0.5-micron resolution. Colloidal gold particles (15 nm diameter) coated with ExtrAvidin were used in place of the FITC-ExtrAvidin, and the carbon-fiber surface was imaged with scanning electron microscopy on a submicron scale. This selective information regarding surface-bound functional groups (i.e. carboxylates) has proven invaluable toward the rational design of novel sensors based on surface-modified ultramicroelectrodes.

  20. Synthesis and Characterization of Mass Produced High Quality Few Layered Graphene Sheets via a Chemical Method

    KAUST Repository

    Khenfouch, Mohammed

    2014-04-01

    Graphene is a two-dimensional crystal of carbon atoms arranged in a honeycomb lattice. It is a zero band gap semimetal with very unique physical and chemical properties which make it useful for many applications such as ultra-high-speed field-effect transistors, p-n junction diodes, terahertz oscillators, and low-noise electronic, NEMS and sensors. When the high quality mass production of this nanomaterial is still a big challenge, we developed a process which will be an important step to achieve this goal. Atomic Force Microscopy, Scanning Electron Microscopy, Scanning tunneling microscopy, High Resolution Transmission Electron Microscopy, X-Ray Diffraction, Raman spectroscopy, Energy Dispersive X-ray system were investigated to characterize and examine the quality of this product.

  1. Synthesis and Characterization of SnO2 Thin Films by Chemical Bath Deposition

    Science.gov (United States)

    Rifai, Aditia; Iqbal, Muhammad; Nugraha; Nuruddin, Ahmad; Suyatman; Yuliarto, Brian

    2011-12-01

    SnO2 thin films were deposited on glass substrate by chemical bath deposition (CBD) with stannous chloride (SnCl2..2H2O) as a precursor and urea (CO(NH2)2) as a buffer. X-Ray Diffraction (XRD) are used to characterize the structure of the films; the surface morphology of the films were observed by Scanning Electron Microscope (SEM). Using this techniques, we specify the effect of stannous chloride concentration and weight ratio of urea/H2O on the crystallinity and morphology of these films. The rutile structure corresponding (110), (101) and (211) planes of SnO2 is obtained. The increasing of stannous chloride concentration and the decreasing weight ratio of urea/H2O is found to improve the crystallinity of the film. The average diameter of grain size is about 96 nm.

  2. Review of sensors for the in situ chemical characterization of the Hanford underground storage tanks

    Energy Technology Data Exchange (ETDEWEB)

    Kyle, K.R.; Mayes, E.L.

    1994-07-29

    Lawrence Livermore National Laboratory (LLNL), in the Technical Task Plan (TTP) SF-2112-03 subtask 2, is responsible for the conceptual design of a Raman probe for inclusion in the in-tank cone penetrometer. As part of this task, LLNL is assigned the further responsibility of generating a report describing a review of sensor technologies other than Raman that can be incorporated in the in-tank cone penetrometer for the chemical analysis of the tank environment. These sensors would complement the capabilities of the Raman probe, and would give information on gaseous, liquid, and solid state species that are insensitive to Raman interrogation. This work is part of a joint effort involving several DOE laboratories for the design and development of in-tank cone penetrometer deployable systems for direct UST waste characterization at Westinghouse Hanford Company (WHC) under the auspices of the U.S. Department of Energy (DOE) Underground Storage Tank Integrated Demonstration (UST-ID).

  3. Physicochemical characterization of chitosan/nylon6/polyurethane foam chemically cross-linked ternary blends.

    Science.gov (United States)

    Jayakumar, S; Sudha, P N

    2013-03-15

    Chitosan/nylon6/polyurethane foam (CS/Ny6/PUF) ternary blend was prepared and chemically cross-linked with glutaraldehyde. Structural, thermal and morphological studies were performed for the prepared ternary blends. Characterizations of the ternary blends were investigated by Fourier transform infrared spectroscopy (FTIR), thermo gravimetric analysis (TGA), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and scanning electron microscope (SEM). The FTIR results showed that the strong intermolecular hydrogen bonds took place between CS, Ny6 and PUF. TGA and DSC studies reveal that the thermal stability of the blend is enhanced by glutaraldehyde as crosslinking agent. Results of XRD indicated that the relative crystalline of pure CS film was reduced when the polymeric network was reticulated by glutaraldehyde. Finally, the results of scanning electron microscopy (SEM) indicated that the morphology of the blend is rough and heterogeneous, further it confirms the interaction between the functional groups of the blend components.

  4. Novel chemical synthetic route and characterization of zinc selenide thin films

    Science.gov (United States)

    Hankare, P. P.; Chate, P. A.; Delekar, S. D.; Asabe, M. R.; Mulla, I. S.

    2006-11-01

    Zinc selenide (ZnSe) thin film have been deposited using chemical bath method on non-conducting glass substrate in a tartarate bath containing zinc sulfate, ammonia, hydrazine hydrate, sodium selenosulfate in an aqueous alkaline medium at 333 K. The deposition parameter of the ZnSe thin film is interpreted in the present investigation. The films were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), optical absorption, electrical measurements, atomic absorption spectroscopy (AAS). The ZnSe thin layers grown with polycrystalline zinc blende system along with some amorphous phase present in ZnSe film. The direct optical band gap ‘Eg’ for the film was found to be 2.81 eV and electrical conductivity in the order of 10-8(Ω cm)-1 with n-type conduction mechanism.

  5. Chemical Precipitation Synthesis of Ferric Chloride Doped Zinc Sulphide Nanoparticles and Their Characterization Studies

    CERN Document Server

    Theivasanthi, T; Alagar, M; 10.7598/cst2013.207

    2013-01-01

    Nanoparticles of Ferric Chloride doped ZnS has been synthesized by simple chemical precipitation method and characterized by XRD, SEM, UV-Vis analysis, Differential Thermal Analysis, Thermo Gravimetric Analysis and Differential Scanning Calorimetry. XRD patterns of the samples reveal particle size, specific surface area and the formation of cubic structure. The SEM images show that the cauliflower likes structure. Optical band gap values have been obtained from UV-Vis absorption spectra. It has also been found that energy band gap (Eg) increases with the increase in molar concentration of reactant solution. Thermal analysis measurement of the prepared sample shows that the thermal stability of pure ZnS is decreased due to increase in Ferric Chloride concentration. Undoped ZnS is more thermal stable when compared to FeCl3 doped ZnS.

  6. A novel chemical synthesis and characterization of Mn 3O 4 thin films for supercapacitor application

    Science.gov (United States)

    Dubal, D. P.; Dhawale, D. S.; Salunkhe, R. R.; Pawar, S. M.; Lokhande, C. D.

    2010-05-01

    Mn 3O 4 thin films have been prepared by novel chemical successive ionic layer adsorption and reaction (SILAR) method. Further these films were characterized for their structural, morphological and optical properties by means of X-ray diffraction (XRD), Fourier transform infrared spectrum (FTIR), field emission scanning electron microscopy (FESEM), wettability test and optical absorption studies. The XRD pattern showed that the Mn 3O 4 films exhibit tetragonal hausmannite structure. Formation of manganese oxide compound was confirmed from FTIR studies. The optical absorption showed existence of direct optical band gap of energy 2.30 eV. Mn 3O 4 film surface showed hydrophilic nature with water contact angle of 55°. The supercapacitive properties of Mn 3O 4 thin film investigated in 1 M Na 2SO 4 electrolyte showed maximum supercapacitance of 314 F g -1 at scan rate 5 mV s -1.

  7. Dual Raman-Brillouin Microscope for Chemical and Mechanical Characterization and Imaging.

    Science.gov (United States)

    Traverso, Andrew J; Thompson, Jonathan V; Steelman, Zachary A; Meng, Zhaokai; Scully, Marlan O; Yakovlev, Vladislav V

    2015-08-01

    We present a unique confocal microscope capable of measuring the Raman and Brillouin spectra simultaneously from a single spatial location. Raman and Brillouin scattering offer complementary information about a material's chemical and mechanical structure, respectively, and concurrent monitoring of both of these spectra would set a new standard for material characterization. We achieve this by applying recent innovations in Brillouin spectroscopy that reduce the necessary acquisition times to durations comparable to conventional Raman spectroscopy while attaining a high level of spectral accuracy. To demonstrate the potential of the system, we map the Raman and Brillouin spectra of a molded poly(ethylene glycol) diacrylate (PEGDA) hydrogel sample in cyclohexane to create two-dimensional images with high contrast at microscale resolutions. This powerful tool has the potential for very diverse analytical applications in basic science, industry, and medicine.

  8. Physicochemical characterization of chitosan/nylon6/polyurethane foam chemically cross-linked ternary blends

    Science.gov (United States)

    Jayakumar, S.; Sudha, P. N.

    2013-03-01

    Chitosan/nylon6/polyurethane foam (CS/Ny6/PUF) ternary blend was prepared and chemically cross-linked with glutaraldehyde. Structural, thermal and morphological studies were performed for the prepared ternary blends. Characterizations of the ternary blends were investigated by Fourier transform infrared spectroscopy (FTIR), thermo gravimetric analysis (TGA), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and scanning electron microscope (SEM). The FTIR results showed that the strong intermolecular hydrogen bonds took place between CS, Ny6 and PUF. TGA and DSC studies reveal that the thermal stability of the blend is enhanced by glutaraldehyde as crosslinking agent. Results of XRD indicated that the relative crystalline of pure CS film was reduced when the polymeric network was reticulated by glutaraldehyde. Finally, the results of scanning electron microscopy (SEM) indicated that the morphology of the blend is rough and heterogeneous, further it confirms the interaction between the functional groups of the blend components.

  9. Physico-chemical and metabolomic characterization of KAMUT® Khorasan and durum wheat fermented dough.

    Science.gov (United States)

    Balestra, Federica; Laghi, Luca; Taneyo Saa, Danielle; Gianotti, Andrea; Rocculi, Pietro; Pinnavaia, GianGaetano

    2015-11-15

    Investigations were made in order to evaluate the influence of the flour type, chemical acidification and fermentation on characteristics of doughs obtained with durum wheat and KAMUT® Khorasan flour. Doughs were observed immediately after mixing, 90 and 360 min of leavening at 30 °C. Fundamental rheology, yeasts heat production by isothermal microcalorimetry and the interaction between water and biopolymers by means of time domain nuclear magnetic resonance were evaluated. In addition aromatic metabolite development was followed by means of the combined application of gas-chromatography and electronic nose. KAMUT® Khorasan flour was found to be more suitable than durum wheat for the fermentation processes tested, especially at acidic conditions, as shown by the increase of the volume and the metabolic heat production by yeast. In acidified dough the pattern of volatile metabolites allowed a clear distinction between the types of dough. Moreover the water/starch proton pool was characterized by higher T2 values in the KAMUT® Khorasan samples.

  10. Towards an improved modeling of chemical weathering in the SoilGen soil evolution model

    Science.gov (United States)

    Opolot, Emmanuel; Finke, Peter

    2014-05-01

    As the need for soil information particularly in the fields of agriculture, land evaluation, hydrology, biogeochemistry and climate change keeps increasing, models for soil evolution are increasingly becoming valuable tools to provide such soil information. Although still limited, such models are progressively being developed. The SoilGen model is one of such models with capabilities to provide soil information such as soil texture, pH, base saturation, organic carbon, CEC, etc over multi-millennia time scale. SoilGen is a mechanistic water flow driven pedogenetic model describing soil forming processes such as carbon cycling, clay migration, decalcification, bioturbation, physical weathering and chemical weathering. The model has been calibrated and confronted with field measurements in a number of case studies, giving plausible results. Discrepancies between measured and simulated soil properties as concluded from case studies have been mainly attributed to (i) the simple chemical weathering system (ii) poor estimates of initial data inputs such as bulk density and element fluxes, and (iii) incorrect values of variables that describe boundary conditions such as precipitation and potential evapotranspiration. This study focuses on extending the chemical weathering system, such that it can deal with a more heterogeneous composition of primary minerals and includes more elements such as Fe and Si. We propose and discuss here an extended description of chemical weathering in the model that is based on more primary minerals, taking into account the role of the specific area of these minerals, and the effect of physical weathering on these specific areas over time. In the initial stage, the proposed chemical weathering mechanism is also implemented in PHREEQC (a widely applied geochemical code with capabilities to simulate equilibrium reactions involving water and minerals, surface complexes and ion exchangers, etc.) to facilitate comparison with the model results

  11. Modeling Chemical Mechanical Polishing with Couple Stress Fluids

    Institute of Scientific and Technical Information of China (English)

    张朝辉; 雒建斌; 温诗铸

    2004-01-01

    Chemical mechanical polishing (CMP) is a manufacturing process used to achieve high levels of global and local planarity.Currently, the slurries used in CMP usually contain nanoscale particles to accelerate the removal ratio and to optimize the planarity, whose rheological properties can no longer be accurately modeled with Newtonian fluids.The Reynolds equation, including the couple stress effects, was derived in this paper.The equation describes the mechanism to solve the CMP lubrication equation with the couple stress effects.The effects on load and moments resulting from the various parameters, such as pivot height, roll angle, and pitch angle, were subsequently simulated.The results show that the couple stress can provide higher load and angular moments.This study sheds some lights into the mechanism of the CMP process.

  12. Characterization and assessment of contaminated soil and groundwater at an organic chemical plant site in Chongqing, Southwest China.

    Science.gov (United States)

    Liu, Geng; Niu, Junjie; Zhang, Chao; Guo, Guanlin

    2016-04-01

    Contamination from organic chemical plants can cause serious pollution of soil and groundwater ecosystems. To characterize soil contamination and to evaluate the health risk posed by groundwater at a typical organic chemical plant site in Chongqing, China, 91 soil samples and seven groundwater samples were collected. The concentrations of different contaminants and their three-dimensional distribution were determined based on the 3D-krige method. Groundwater chemistry risk index (Chem RI) and cancer risk were calculated based on TRIAD and RBCA models. The chemistry risk indices of groundwater points SW5, SW18, SW22, SW39, SW52, SW80, and SW82 were 0.4209, 0.9972, 0.9324, 0.9990, 0.9991, 1.0000, and 1.0000, respectively, indicating that the groundwater has poor environmental status. By contrast, the reference Yangtse River water sample showed no pollution with a Chem RI of 0.1301. Benzene and 1,2-dichloroethane were the main contaminants in the groundwater and were responsible for the elevated cancer risk. The cumulative health risk of groundwater points (except SW5 and SW18) were all higher than the acceptable baselines of 10(-6), which indicates that the groundwater poses high cancer risk. Action is urgently required to control and remediate the risk for human health and groundwater ecosystems.

  13. Physico-chemical characterization of nano-emulsions in cosmetic matrix enriched on omega-3

    Directory of Open Access Journals (Sweden)

    Linder Michel

    2011-09-01

    Full Text Available Abstract Background Nano-emulsions, as non-equilibrium systems, present characteristics and properties which depend not only on composition but also on their method of preparation. To obtain better penetration, nanocosmeceuticals use nano-sized systems for the delivery of active ingredients to targeted cells. In this work, nano-emulsions composed of miglyol, rapeseed oil and salmon oil were developed as a cosmetic matrix. Measurements of different physico-chemical properties of nano-emulsions were taken according to size, electrophoretic mobility, conductivity, viscosity, turbidity, cristallization and melting point. The RHLB was calculated for each formulation in order to achieve maximum stability. Results Both tween 80 and soya lecithin were found to stabilize formulations. The results showed that rapeseed oil and miglyol are the predominant parameters for determining the expression of results concerning the characterization of emulsion. Based on the mixture design, we achieved the optimal point using the following formulation: 56.5% rapessed oil, 35.5% miglyol, and 8% salmon oil. We considered this formulation to be the best as a nanocosmeceutical product due to the small size, good turbidity, and average HLB. Conclusions This study demonstrates the influence of formulation on the physico-chemical properties of each nano-emulsion obtained by the mixture design.

  14. Growth and characterization of ZnO nanostructured thin films by a two step chemical method

    Science.gov (United States)

    Kumar, P. Suresh; Raj, A. Dhayal; Mangalaraj, D.; Nataraj, D.

    2008-12-01

    Zinc oxide (ZnO) nanostructured seed layer was grown by successive ionic layer adsorption and reaction (SILAR) method on glass substrate. The as-prepared nanostructured seed layer was characterized by X-ray diffraction (XRD) and scanning electron microscope (SEM) for its structure and surface morphology. XRD results showed (0 0 2) oriented ZnO seed layer growth. Surface morphology study revealed the cluster of ZnO nanocrystals with hexagonal shape. ZnO nanorods (NRs) have been grown over the as-prepared ZnO nanostructured seed layer using a simple chemical bath deposition (CBD) method by immersing seed layer substrate in a chemical bath. It has been found that the morphology of the nanostructured seed layer is a key influencing factor for the growth of vertical ZnO NRs. In our growth method, we were successful in growing vertical NRs with diameter of about 70-150 nm with perfect hexagonal shape. Photoluminescence (PL) and Raman studies were carried out to analyse the crystal quality of our as-grown ZnO nanorods.

  15. Growth and characterization of ZnO nanostructured thin films by a two step chemical method

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, P. Suresh; Raj, A. Dhayal [Thin Film and Nanomaterials Research Laboratory, Department of Physics, Bharathiar University, Coimbatore 641046 (India); Mangalaraj, D. [Department of Nanoscience and Technology, Bharathiar University, Coimbatore 641046 (India)], E-mail: dmraj800@yahoo.com; Nataraj, D. [Thin Film and Nanomaterials Research Laboratory, Department of Physics, Bharathiar University, Coimbatore 641046 (India)

    2008-12-30

    Zinc oxide (ZnO) nanostructured seed layer was grown by successive ionic layer adsorption and reaction (SILAR) method on glass substrate. The as-prepared nanostructured seed layer was characterized by X-ray diffraction (XRD) and scanning electron microscope (SEM) for its structure and surface morphology. XRD results showed (0 0 2) oriented ZnO seed layer growth. Surface morphology study revealed the cluster of ZnO nanocrystals with hexagonal shape. ZnO nanorods (NRs) have been grown over the as-prepared ZnO nanostructured seed layer using a simple chemical bath deposition (CBD) method by immersing seed layer substrate in a chemical bath. It has been found that the morphology of the nanostructured seed layer is a key influencing factor for the growth of vertical ZnO NRs. In our growth method, we were successful in growing vertical NRs with diameter of about 70-150 nm with perfect hexagonal shape. Photoluminescence (PL) and Raman studies were carried out to analyse the crystal quality of our as-grown ZnO nanorods.

  16. Optical Characterization of Chemically Etched Nanoporous Silicon Embedded in Sol-Gel Matrix

    Directory of Open Access Journals (Sweden)

    A. S. Al Dwayyan

    2012-01-01

    Full Text Available Nanoporous (NPs silicon fabricated by chemical etching process in HF acid was first separated in tetrahydrofuran (THF solvent and then incorporated into SiO2 matrix. The matrix was prepared by sol gel process in which dimethylformamide (DMF was used as drying chemical control additive (DCCA to form crack-free dried sample. We examined the optical properties of NPs in three medium which are solvent, sol, and dried sol gel. Our observations reveal that absorption spectra of NPs silicon in THF are modified with respect to the spectra in sol gel. Significant stability in PL of NPs silicon in the sol gel is observed. Influence of matrix environment on peaks of NPs is also discussed. Surface morphology is characterized by field emission scanning electron microscopy (FESEM which shows that the NPs silicon in THF is similar to the sol gel but becomes aggregation particle to particle. Presence of Si nanoparticles in THF and sol is confirmed by Transmission electron microscopy (TEM. The NPs silicons have mono dispersive and high crystalline nature with spherical shape of around 5 nm in sizes.

  17. Characterization of Si:O:C:H films fabricated using electron emission enhanced chemical vapour deposition

    Energy Technology Data Exchange (ETDEWEB)

    Durrant, Steven F. [Laboratorio de Plasmas Tecnologicos, Campus Experimental de Sorocaba, Universidade Estadual Paulista-UNESP, Avenida Tres de Marco, 511, Alto da Boa Vista, 18087-180, Soracaba, SP (Brazil)], E-mail: steve@sorocaba.unesp.br; Rouxinol, Francisco P.M.; Gelamo, Rogerio V. [Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, 13083-970, Campinas, SP (Brazil); Trasferetti, B. Claudio [Present address: Superintendencia Regional da Policia Federal em Sao Paulo, Setor Tecnico-Cientifico, Rua Hugo d' Antola 95/10o Andar, Lapa de Baixo, 05038-090 Sao Paulo, SP (Brazil); Davanzo, C.U. [Instituto de Quimica, Universidade Estadual de Campinas, 13083-970, Campinas, SP (Brazil); Bica de Moraes, Mario A. [Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, 13083-970, Campinas, SP (Brazil)

    2008-01-15

    Silicon-based polymers and oxides may be formed when vapours of oxygen-containing organosilicone compounds are exposed to energetic electrons drawn from a hot filament by a bias potential applied to a second electrode in a controlled atmosphere in a vacuum chamber. As little deposition occurs in the absence of the bias potential, electron impact fragmentation is the key mechanism in film fabrication using electron-emission enhanced chemical vapour deposition (EEECVD). The feasibility of depositing amorphous hydrogenated carbon films also containing silicon from plasmas of tetramethylsilane or hexamethyldisiloxane has already been shown. In this work, we report the deposition of diverse films from plasmas of tetraethoxysilane (TEOS)-argon mixtures and the characterization of the materials obtained. The effects of changes in the substrate holder bias (V{sub S}) and of the proportion of TEOS in the mixture (X{sub T}) on the chemical structure of the films are examined by infrared-reflection absorption spectroscopy (IRRAS) at near-normal and oblique incidence using unpolarised and p-polarised, light, respectively. The latter is particularly useful in detecting vibrational modes not observed when using conventional near-normal incidence. Elemental analyses of the film were carried out by X-ray photoelectron spectroscopy (XPS), which was also useful in complementary structural investigations. In addition, the dependencies of the deposition rate on V{sub S} and X{sub T} are presented.

  18. Animal manure phosphorus characterization by sequential chemical fractionation, release kinetics and 31P-NMR analysis

    Directory of Open Access Journals (Sweden)

    Tales Tiecher

    2014-10-01

    Full Text Available Phosphate release kinetics from manures are of global interest because sustainable plant nutrition with phosphate will be a major concern in the future. Although information on the bioavailability and chemical composition of P present in manure used as fertilizer are important to understand its dynamics in the soil, such studies are still scarce. Therefore, P extraction was evaluated in this study by sequential chemical fractionation, desorption with anion-cation exchange resin and 31P nuclear magnetic resonance (31P-NMR spectroscopy to assess the P forms in three different dry manure types (i.e. poultry, cattle and swine manure. All three methods showed that the P forms in poultry, cattle and swine dry manures are mostly inorganic and highly bioavailable. The estimated P pools showed that organic and recalcitrant P forms were negligible and highly dependent on the Ca:P ratio in manures. The results obtained here showed that the extraction of P with these three different methods allows a better understanding and complete characterization of the P pools present in the manures.

  19. Morpho-chemical characterization and surface properties of carcinogenic zeolite fibers.

    Science.gov (United States)

    Mattioli, Michele; Giordani, Matteo; Dogan, Meral; Cangiotti, Michela; Avella, Giuseppe; Giorgi, Rodorico; Dogan, A Umran; Ottaviani, Maria Francesca

    2016-04-05

    Erionite belonging to the zeolite family is a human health-hazard, since it was demonstrated to be carcinogenic. Conversely, offretite family zeolites were suspected carcinogenic. Mineralogical, morphological, chemical, and surface characterizations were performed on two erionites (GF1, MD8) and one offretite (BV12) fibrous samples and, for comparison, one scolecite (SC1) sample. The specific surface area analysis indicated a larger availability of surface sites for the adsorption onto GF1, while SC1 shows the lowest one and the presence of large pores in the poorly fibrous zeolite aggregates. Selected spin probes revealed a high adsorption capacity of GF1 compared to the other zeolites, but the polar/charged interacting sites were well distributed, intercalated by less polar sites (Si-O-Si). MD8 surface is less homogeneous and the polar/charged sites are more interacting and closer to each other compared to GF1. The interacting ability of BV12 surface is much lower than that found for GF1 and MD8 and the probes are trapped in small pores into the fibrous aggregates. In comparison with the other zeolites, the non-carcinogenic SC1 shows a poor interacting ability and a lower surface polarity. These results helped to clarify the chemical properties and the surface interacting ability of these zeolite fibers which may be related to their carcinogenicity.

  20. Physico-chemical characterization of banana varieties resistant to black leaf streak disease for industrial purposes

    Directory of Open Access Journals (Sweden)

    Rossana Catie Bueno de Godoy

    2016-01-01

    Full Text Available ABSTRACT: Cultivated bananas have very low genetic diversity making them vulnerable to diseases such as black-Sigatoka leaf spot. However, the decision to adopt a new banana variety needs to be based on a robust evaluation of agronomical and physical-chemical characteristics. Here, we characterize new banana varieties resistant to black-Sigatoka leaf spot and compare them to the most widely used traditional variety (Grand Naine. Each variety was evaluated for a range of physic-chemical attributes associated with industrial processing and flavor: pH, TTA, TSS/TTA, total sugars, reducing sugars and non-reducing sugars, humidity, total solids and yield. The Thap Maeo variety had the highest potential as a substitute for the Grand Naine variety, having higher levels of total soluble solids, reducing sugars, total sugars and humidity. The Caipira and FHIA 2 varieties also performed well in comparison with the Grand Naine variety. Cluster analysis indicated that the Grand Naine variety was closely associated with varieties from the Gross Michel subgroup (Bucaneiro, Ambrosia and Calipso and the Caipira variety, all of which come from the same AAA genomic group. It was concluded that several of the new resistant varieties could potentially substitute the traditional variety in areas affected by black-Sigatoka leaf spot disease.

  1. Synthesis and characterization studies of MgO:CuO nanocrystals by wet-chemical method

    Science.gov (United States)

    Kaviyarasu, K.; Maria Magdalane, C.; Anand, K.; Manikandan, E.; Maaza, M.

    2015-05-01

    In this report, we examine the progress in adapting these nanomaterials for several predominantly photonics device fabrication by wet-chemical method. Nanocomposite of magnesium oxide (MgO) with copper oxide (CuO) doped nanoparticles were characterized by X-ray powder diffraction (XRD) and the observed peaks are quite agreeable with the pure phase cubic structure. High-resolution transmission electron microscopic (HR-TEM) results reveal that the resultant nanopowders are porous and agglomerated with polycrystalline nano-entities. Field emission of selected-area electron diffraction (SAED) studies showed that the average size of the nanoparticles were 20 nm. Photoluminescence spectra of MgO:CuO were investigated, showing emission peaks around 375 nm relating to new energy levels induced by defects or defect levels generation and confocal micro-Raman images indicated that the chemical molecular vibrational band structure and morphology of the product which is spherical shaped nanoparticles with an average particle size of ∼25 nm with standard deviation. The electrochemical response of MgO:CuO which is proves that the nano-copper/magnesium has high functionality due to the small size and it has higher electrochemical activity without any modifications.

  2. Synthesis and characterization of silver/talc nanocomposites using the wet chemical reduction method.

    Science.gov (United States)

    Shameli, Kamyar; Ahmad, Mansor Bin; Yunus, Wan Zin Wan; Ibrahim, Nor Azowa; Darroudi, Majid

    2010-10-05

    In this study, silver nanoparticles (Ag-NPs) were synthesized using the wet chemical reduction method on the external surface layer of talc mineral as a solid support. Silver nitrate and sodium borohydride were used as the silver precursor and reducing agent in talc. The talc was suspended in aqueous AgNO(3) solution. After the absorption of Ag(+) on the surface, the ions were reduced with NaBH(4). The interlamellar space limits were without many changes (d(s) = 9.34-9.19 A(º)); therefore, Ag-NPs formed on the exterior surface of talc, with d(ave) = 7.60-13.11 nm in diameter. The properties of Ag/talc nanocomposites (Ag/talc-NCs) and the diameters of the Ag-NPs prepared in this way depended on the primary AgNO(3) concentration. The prepared Ag-NPs were characterized by ultraviolet-visible spectroscopy, powder X-ray diffraction, transmission electron microscopy, scanning electron microscopy, and Fourier transform infrared. These Ag/talc-NCs may have potential applications in the chemical and biological industries.

  3. Synthesis and characterization of silver/talc nanocomposites using the wet chemical reduction method

    Directory of Open Access Journals (Sweden)

    Kamyar Shameli

    2010-09-01

    Full Text Available Kamyar Shameli1, Mansor Bin Ahmad1, Wan Zin Wan Yunus1, Nor Azowa Ibrahim1, Majid Darroudi21Department of Chemistry, Faculty of Science, 2Advanced Materials and Nanotechnology Laboratory, Institute of Advanced Technology, Universiti Putra Malaysia, Selangor, MalaysiaAbstract: In this study, silver nanoparticles (Ag-NPs were synthesized using the wet chemical reduction method on the external surface layer of talc mineral as a solid support. Silver nitrate and sodium borohydride were used as the silver precursor and reducing agent in talc. The talc was suspended in aqueous AgNO3 solution. After the absorption of Ag+ on the surface, the ions were reduced with NaBH4. The interlamellar space limits were without many changes (ds = 9.34–9.19 Aº; therefore, Ag-NPs formed on the exterior surface of talc, with dave = 7.60–13.11 nm in diameter. The properties of Ag/talc nanocomposites (Ag/talc-NCs and the diameters of the Ag-NPs prepared in this way depended on the primary AgNO3 concentration. The prepared Ag-NPs were characterized by ultraviolet-visible spectroscopy, powder X-ray diffraction, transmission electron microscopy, scanning electron microscopy, and Fourier transform infrared. These Ag/talc-NCs may have potential applications in the chemical and biological industries.Keywords: nanocomposites, silver nanoparticles, talc, powder X-ray diffraction, scanning electron microscopy

  4. Chemical, physical, structural and morphological characterization of the electric arc furnace dust.

    Science.gov (United States)

    Machado, Janaína G M S; Brehm, Feliciane Andrade; Moraes, Carlos Alberto Mendes; Santos, Carlos Alberto Dos; Vilela, Antônio Cezar Faria; Cunha, João Batista Marimon da

    2006-08-25

    Electric arc furnace dust (EAFD) is a hazardous industrial waste generated in the collection of particulate material during steelmaking process via electric arc furnace. Important elements to the industry such as, Fe and Zn are the main ones in EAFD. Due to their presence, it becomes very important to know how these elements are combined before studying new technologies for its processing. The aim of this work was to carry out a chemical, physical, structural and morphological characterization of the EAFD. The investigation was carried out by using granulometry analysis, chemical analysis, scanning electron microscopy (SEM), energy dispersive spectroscopy via SEM (EDS), X-ray mapping analysis via SEM, X-ray diffraction (XRD) and Mössbauer spectroscopy. By XRD the following phases were detected: ZnFe(2)O(4), Fe(3)O(4), MgFe(2)O(4), FeCr(2)O (4), Ca(0.15)Fe(2.85)O(4), MgO, Mn(3)O(4), SiO(2) and ZnO. On the other hand, the phases detected by Mössbauer spectroscopy were: ZnFe(2)O(4), Fe(3)O(4), Ca(0.15)Fe(2.85)O(4) and FeCr(2)O(4). Magnesium ferrite (MgFe(2)O(4)), observed in the XRD pattern as overlapped peaks, was not identified in the Mössbauer spectroscopy analysis.

  5. Chemical characterization of high molecular weight dissolved organic matter in fresh and marine waters

    Science.gov (United States)

    Repeta, Daniel J.; Quan, Tracy M.; Aluwihare, Lihini I.; Accardi, AmyMarie

    2002-03-01

    The high molecular weight fraction of dissolved organic matter in a suite of lakes, rivers, seawater, and marine sediment interstitial water samples was collected by ultrafiltration and characterized by molecular level and spectroscopic techniques. Proton nuclear magnetic resonance spectra of all samples show a high degree of similarity, with major contributions from carbohydrates, bound acetate, and lipids. Molecular level analyses of neutral sugars show seven monosaccharides, rhamnose, fucose, arabinose, xylose, mannose, glucose, and galactose, to be abundant, and to occur in comparable relative amounts in each sample. Previous studies have emphasized the distinctive composition of dissolved humic substances in fresh and marine waters, and have attributed these differences to sources and transformations of organic matter unique to each environment. In contrast we find a large fraction of freshwater high molecular weight dissolved organic matter (HMWDOM; > 1kD) to be indistinguishable from marine HMWDOM in bulk and molecular-level chemical properties. Aquatic HMWDOM is similar in chemical composition to biologically derived acylated heteropolysaccharides isolated from marine algal cultures, suggesting a biological source for some fraction of persistent HMWDOM. High molecular weight DOC contributes 51 ± 26% of the total DOC, and monosaccharides 18 ± 8% of the total HMWDOC in our freshwater samples. These contributions are on average higher and more variable, but not significantly different than for surface seawater (30% and 16% respectively). Biogeochemical processes that produce, accumulate, and recycle DOM may therefore share important similarities and be broadly comparable across a range of environmental settings.

  6. Characterization of Olive Oil by Ultrasonic and Physico-chemical Methods

    Science.gov (United States)

    Alouache, B.; Khechena, F. K.; Lecheb, F.; Boutkedjirt, T.

    Olive oil excels by its nutritional and medicinal benefits. It can be consumed without any treatment. However, its quality can be altered by inadequate storage conditions or if it is mixed with other kinds of oils. The objective of this work is to demonstrate the ability of ultrasonic methods to characterize and control olive oil quality. By using of a transducer of 2.25 MHz nominal frequency, in pulse echo mode, ultrasonic parameters, such as propagation velocity and attenuation,have been measured for pure olive oil and for its mixtures with sunflower oil at different proportions. Mechanical properties, such as density and viscosity, have also been determined. The results of ultrasonic measurements are consistent with those obtained by physico-chemical methods, such as rancidity degree, acid index, UV specific extinction coefficient and viscosity. They show that the ultrasonic method allows to distinguish between mixtures at different proportions. The study allows concluding that ultrasound techniques can be considered as a useful complement to existing physico-chemical analysis techniques.

  7. Design and characterization of chemical space networks for different compound data sets.

    Science.gov (United States)

    Zwierzyna, Magdalena; Vogt, Martin; Maggiora, Gerald M; Bajorath, Jürgen

    2015-02-01

    Chemical Space Networks (CSNs) are generated for different compound data sets on the basis of pairwise similarity relationships. Such networks are thought to complement and further extend traditional coordinate-based views of chemical space. Our proof-of-concept study focuses on CSNs based upon fingerprint similarity relationships calculated using the conventional Tanimoto similarity metric. The resulting CSNs are characterized with statistical measures from network science and compared in different ways. We show that the homophily principle, which is widely considered in the context of social networks, is a major determinant of the topology of CSNs of bioactive compounds, designed as threshold networks, typically giving rise to community structures. Many properties of CSNs are influenced by numerical features of the conventional Tanimoto similarity metric and largely dominated by the edge density of the networks, which depends on chosen similarity threshold values. However, properties of different CSNs with constant edge density can be directly compared, revealing systematic differences between CSNs generated from randomly collected or bioactive compounds.

  8. Chemical characterization and immunomodulatory properties of polysaccharides isolated from probiotic Lactobacillus casei LOCK 0919

    Science.gov (United States)

    Górska, Sabina; Hermanova, Petra; Ciekot, Jarosław; Schwarzer, Martin; Srutkova, Dagmar; Brzozowska, Ewa; Kozakova, Hana; Gamian, Andrzej

    2016-01-01

    The Lactobacillus casei strain, LOCK 0919, is intended for the dietary management of food allergies and atopic dermatitis (LATOPIC® BIOMED). The use of a probiotic to modulate immune responses is an interesting strategy for solving imbalance problems of gut microflora that may lead to various disorders. However, the exact bacterial signaling mechanisms underlying such modulations are still far from being understood. Here, we investigated variations in the chemical compositions and immunomodulatory properties of the polysaccharides (PS), L919/A and L919/B, which are produced by L. casei LOCK 0919. By virtue of their chemical features, such PS can modulate the immune responses to third-party antigens. Our results revealed that L919/A and L919/B could both modulate the immune response to Lactobacillus planatarum WCFS1, but only L919/B could alter the response of THP-1 cells (in terms of tumor necrosis factor alpha production) to L. planatarum WCFS1 and Escherichia coli Nissle 1917. The comprehensive immunochemical characterization is crucial for the understanding of the biological function as well as of the bacteria–host and bacteria–bacteria cross-talk. PMID:27102285

  9. Microstructural characterization and chemical compatibility of pulsed laser deposited yttria coatings on high density graphite

    Energy Technology Data Exchange (ETDEWEB)

    Sure, Jagadeesh [Corrosion Science and Technology Group, Indira Gandhi Centre for Atomic Research, Kalpakkam — 603 102 (India); Mishra, Maneesha [Physical Metallurgy Group, Indira Gandhi Centre for Atomic Research, Kalpakkam-603 102 (India); Tarini, M. [SRM University, Kattankulathur-603 203 (India); Shankar, A. Ravi; Krishna, Nanda Gopala [Corrosion Science and Technology Group, Indira Gandhi Centre for Atomic Research, Kalpakkam — 603 102 (India); Kuppusami, P. [Physical Metallurgy Group, Indira Gandhi Centre for Atomic Research, Kalpakkam-603 102 (India); Mallika, C. [Corrosion Science and Technology Group, Indira Gandhi Centre for Atomic Research, Kalpakkam — 603 102 (India); Mudali, U. Kamachi, E-mail: kamachi@igcar.gov.in [Corrosion Science and Technology Group, Indira Gandhi Centre for Atomic Research, Kalpakkam — 603 102 (India)

    2013-10-01

    Yttria coatings were deposited on high density (HD) graphite substrate by pulsed laser deposition method and subsequently annealing in vacuum at 1373 K was carried out to evaluate the thermal stability of the coatings. Yttria deposited on HD graphite samples were exposed to molten LiCl–KCl salt at 873 K for 3 h to evaluate the corrosion behavior of the coating for the purpose of pyrochemical reprocessing applications. The microstructure and the corrosion behavior of the yttria coating deposited on HD graphite in molten LiCl–KCl salt were evaluated by several characterization techniques. X-ray diffraction and Laser Raman patterns confirmed the presence of cubic phase of yttria in the coating. The surface morphology of yttria coating on HD graphite examined by scanning electron microscope and atomic force microscopy revealed the agglomeration of oxide particles and formation of clusters. After annealing at 1373 K, no appreciable grain growth of yttria particles could be observed. X-ray photoelectron spectroscopy analysis was carried out for elemental analysis before and after chemical compatibility test of the coated samples in molten LiCl–KCl salt to identify the corrosive elements present on the yttria coatings. The chemical compatibility and thermal stability of the yttria coating on HD graphite in molten LiCl–KCl salt medium have been established. - Highlights: • Y{sub 2}O{sub 3} coating was deposited on graphite by pulsed laser deposition method. • Chemical compatibility of Y{sub 2}O{sub 3} coating in LiCl–KCl salt at 873 K was studied. • Gibbs free energy change was positive for Y{sub 2}O{sub 3} reaction with Cl{sub 2}, U and UCl{sub 3}. • Y{sub 2}O{sub 3} coating exhibited better corrosion performance in molten LiCl–KCl salt.

  10. Cassava Peels for Alternative Fibre in Pulp and Paper Industry: Chemical Properties and Morphology Characterization

    Directory of Open Access Journals (Sweden)

    Ashuvila Mohd Aripin

    2013-11-01

    Full Text Available Without a proper waste management, the organic wastes such as cassava peels could result in increased amount of solid waste dump into landfill. This study aims to use non-wood organic wastes as pulp for paper making industries; promoting the concept of ‘from waste to wealth and recyclable material’. The objective  of this study is to determine the potential of casssava peel as alternative fibre in pulp and paper based on its chemical properties and surface morphology characteristic. Quantified parameters involved are holocellulose, cellulose, hemicellulose, lignin, one percent of sodium hydroxide, hot water solubility and ash content. The chemical characterization was in accordance with relevant TAPPI Test, Kurscher-Hoffner and Chlorite methods. Scanning electron microscopy (SEM was used to observe and determine the morphological characteristic of untreated cassava peels fibre. In order to propose the suitability of the studied plant as an alternative fibre resource in pulp and paper making, the obtained results are compared to other published literatures especially from wood sources. Results indicated that the amount of holocellulose contents in cassava peels (66% is the lowest than of wood (70 - 80.5% and canola straw (77.5%; however this value is still within the limit suitability to produce paper. The lignin content (7.52% is the lowest than those of all wood species (19.9-26.22%. Finally, the SEM images showed that untreated cassava peel contains abundance fibre such as hemicellulose and cellulose that is hold by the lignin in it. In conclusion, chemical properties and morphological characteristics of cassava peel indicated that it is suitable to be used as an alternative fibre sources for pulp and paper making industry, especially in countries with limited wood resources

  11. Material removal model for non-contact chemical mechanical polishing

    Institute of Scientific and Technical Information of China (English)

    ZHANG JianQun; ZHANG ChaoHui

    2008-01-01

    Material removal mechanism under non-contact condition between the pad and the wafer in the chemical mechanical polishing (CMP) process is investigated. Based on the assumption that almost all effective material removals take place due to the active abrasives which cut material through the plowing effects. A novel model is developed to predict the material removal rate (MRR) under non-contact condition between the pad and the wafer in CMP. Validated by the experimental data, the model is proved to be able to predict the change of MRR under non-contact condition. Numerical simulation of the model shows: the relative velocity u between the pad and the wafer and fluid viscosity η are the most important factors which impact MRR under non-contact condition; load changes of wafer also affects the MRR, but the effect is not as obvious as the relative velocity and fluid viscosity;when the radius of abrasive is not less than 50nm, the impact of MRR alone with the changes in the size of the abrasive can be ignored.

  12. 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

  13. Chemical Reaction and Flow Modeling in Fullerene and Nanotube Production

    Science.gov (United States)

    Scott, Carl D.; Farhat, Samir; Greendyke, Robert B.

    2004-01-01

    The development of processes to produce fullerenes and carbon nanotubes has largely been empirical. Fullerenes were first discovered in the soot produced by laser ablation of graphite [1]and then in the soot of electric arc evaporated carbon. Techniques and conditions for producing larger and larger quantities of fullerenes depended mainly on trial and error empirical variations of these processes, with attempts to scale them up by using larger electrodes and targets and higher power. Various concepts of how fullerenes and carbon nanotubes were formed were put forth, but very little was done based on chemical kinetics of the reactions. This was mainly due to the complex mixture of species and complex nature of conditions in the reactors. Temperatures in the reactors varied from several thousand degrees Kelvin down to near room temperature. There are hundreds of species possible, ranging from atomic carbon to large clusters of carbonaceous soot, and metallic catalyst atoms to metal clusters, to complexes of metals and carbon. Most of the chemical kinetics of the reactions and the thermodynamic properties of clusters and complexes have only been approximated. In addition, flow conditions in the reactors are transient or unsteady, and three dimensional, with steep spatial gradients of temperature and species concentrations. All these factors make computational simulations of reactors very complex and challenging. This article addresses the development of the chemical reaction involved in fullerene production and extends this to production of carbon nanotubes by the laser ablation/oven process and by the electric arc evaporation process. In addition, the high-pressure carbon monoxide (HiPco) process is discussed. The article is in several parts. The first one addresses the thermochemical aspects of modeling; and considers the development of chemical rate equations, estimates of reaction rates, and thermodynamic properties where they are available. The second part

  14. Characterizations of some bivariate models using reciprocal coordinate subtangents

    OpenAIRE

    Sreenarayanapurath Madhavan Sunoj; Sreejith Thoppil Bhargavan; Jorge Navarro

    2014-01-01

    In the present paper, we consider the bivariate version of reciprocal coordinate subtangent (RCST) and study its usefulness in characterizing some important bivariate models.  In particular, characterization results are proved for a general bivariate model whose conditional distributions are proportional hazard rate models (see Navarro and Sarabia, 2011), Sarmanov family and Ali-Mikhail-Haq family of bivariate distributions.  We also study the relationship between local dependence function an...

  15. Modeling and optimization of a sequence of chemical cleaning cycles in dead-end ultrafiltration

    NARCIS (Netherlands)

    Zondervan, Edwin; Betlem, Ben H.L.; Blankert, Bastiaan; Roffel, Brian

    2008-01-01

    In this paper a chemical cleaning sequence model is proposed that can be used to predict the fouling status of a membrane during multiple chemical cleaning cycles. The proposed model is used to minimize the overall operating costs – based on chemicals consumption, energy consumption and investment c

  16. Iceland as a Model for Chemical Alteration on Mars

    Science.gov (United States)

    Bishop, J. L.; Schiffman, P.; Murad, E.; Southard, R.

    2001-03-01

    Subglacial volcanic activity on Iceland has led to the formation of a variety of silicate and iron oxide-rich alteration products that may ressemble chemical alteration on Mars. The spectral and chemical properties of Icelandic samples are presented.

  17. Multi-diameter silicon nanowires: Fabrication, characterization, and modeling

    Science.gov (United States)

    Alagoz, Arif Sinan

    Nanotechnology is a rapidly expanding interdisciplinary field offering novel devices for broad range of applications. Quantum effects and surface to volume ratio of nanostructures are strongly size dependent, and redefine material properties at nanoscale. Silicon is one of the most promising materials for next generation nanostructured transistors, photonics devices, Li-ion batteries, photovoltaic solar cells, and thermoelectric energy generators. Since electrical, optical, and mechanical properties of nanostructures strongly depend on their shape, size, periodicity, and crystal structure; it is crucial to control these parameters in order to optimize device performance for targeted applications. This dissertation is intended to develop a low-cost, low-temperature, high-throughput, and large-area nanowire fabrication method that can produce well-ordered arrays of hierarchical single-crystal silicon nanowires at large scale by using nanosphere lithography and metal-assisted chemical etching. Nanowire morphology was characterized by using scanning electron microscope and optical properties of nanowire arrays were modeled with the help of finite-difference-time domain method. These novel multi-diameter silicon nanowire arrays have the potential applications in many fields including but not limited to next generation nanowire solar cells to field ionization gas sensors.

  18. Physical-Chemical Characterization and Formulation Considerations for Solid Lipid Nanoparticles.

    Science.gov (United States)

    Chauhan, Harsh; Mohapatra, Sarat; Munt, Daniel J; Chandratre, Shantanu; Dash, Alekha

    2016-06-01

    Pure glyceryl mono-oleate (GMO) (lipid) and different batches of GMO commonly used for the preparation of GMO-chitosan nanoparticles were characterized by modulated differential scanning calorimetry (MDSC), cryo-microscopy, and cryo-X-ray powder diffraction techniques. GMO-chitosan nanoparticles containing poloxamer 407 as a stabilizer in the absence and presence of polymers as crystallization inhibitors were prepared by ultrasonication. The effect of polymers (polyvinyl pyrrolidone (PVP), Eudragits, hydroxyl propyl methyl cellulose (HPMC), polyethylene glycol (PEG)), surfactants (poloxamer), and oils (mineral oil and olive oil) on the crystallization of GMO was investigated. GMO showed an exothermic peak at around -10°C while cooling and another exothermic peak at around -12°C while heating. It was followed by two endothermic peaks between 15 and 30 C, indicative of GMO melting. The results are corroborated by cryo-microscopy and cryo-X-ray. Significant differences in exothermic and endothermic transition were observed between different grades of GMO and pure GMO. GMO-chitosan nanoparticles resulted in a significant increase in particle size after lyophilization. MDSC confirmed that nanoparticles showed similar exothermic crystallization behavior of lipid GMO. MDSC experiments showed that PVP inhibits GMO crystallization and addition of PVP showed no significant increase in particle size of solid lipid nanoparticle (SLN) during lyophilization. The research highlights the importance of extensive physical-chemical characterization for successful formulation of SLN.

  19. Magnetite Fe3O4 nanoparticles synthesis by wet chemical reduction and their characterization

    Science.gov (United States)

    Chaki, S. H.; Malek, Tasmira J.; Chaudhary, M. D.; Tailor, J. P.; Deshpande, M. P.

    2015-09-01

    The authors report the synthesis of Fe3O4 nanoparticles by wet chemical reduction technique at ambient temperature and its characterization. Ferric chloride hexa-hydrate (FeCl3 · 6H2O) and sodium boro-hydrate (NaBH4) were used for synthesis of Fe3O4 nanoparticles at ambient temperature. The elemental composition of the synthesized Fe3O4 nanoparticles was determined by energy dispersive analysis of x-rays technique. The x-ray diffraction (XRD) technique was used for structural characterization of the nanoparticles. The crystallite size of the nanoparticles was determined using XRD data employing Scherrer’s formula and Hall-Williamson’s plot. Surface morphology of as-synthesized Fe3O4 nanoparticles was studied by scanning electron microscopy. High resolution transmission electron microscopy analysis of the as-synthesized Fe3O4 nanoparticles showed narrow range of particles size distribution. The optical absorption of the synthesized Fe3O4 nanoparticles was studied by UV-vis-NIR spectroscopy. The as-synthesized nanoparticles were analyzed by Fourier transform infrared spectroscopy technique for absorption band study in the infrared region. The magnetic properties of the as-synthesized Fe3O4 nanoparticles were evaluated by vibrating sample magnetometer technique. The thermal stability of the as-synthesized Fe3O4 nanoparticles was studied by thermogravimetric technique. The obtained results are elaborated and discussed in details in this paper.

  20. Review of existing terrestrial bioaccumulation models and terrestrial bioaccumulation modeling needs for organic chemicals.

    Science.gov (United States)

    Gobas, Frank A P C; Burkhard, Lawrence P; Doucette, William J; Sappington, Keith G; Verbruggen, Eric M J; Hope, Bruce K; Bonnell, Mark A; Arnot, Jon A; Tarazona, Jose V

    2016-01-01

    Protocols for terrestrial bioaccumulation assessments are far less-developed than for aquatic systems. This article reviews modeling approaches that can be used to assess the terrestrial bioaccumulation potential of commercial organic chemicals. Models exist for plant, invertebrate, mammal, and avian species and for entire terrestrial food webs, including some that consider spatial factors. Limitations and gaps in terrestrial bioaccumulation modeling include the lack of QSARs for biotransformation and dietary assimilation efficiencies for terrestrial species; the lack of models and QSARs for important terrestrial species such as insects, amphibians and reptiles; the lack of standardized testing protocols for plants with limited development of plant models; and the limited chemical domain of existing bioaccumulation models and QSARs (e.g., primarily applicable to nonionic organic chemicals). There is an urgent need for high-quality field data sets for validating models and assessing their performance. There is a need to improve coordination among laboratory, field, and modeling efforts on bioaccumulative substances in order to improve the state of the science for challenging substances.

  1. Chemical Characterization of Different Sumac and Pomegranate Extracts Effective against Botrytis cinerea Rots.

    Science.gov (United States)

    Romeo, Flora V; Ballistreri, Gabriele; Fabroni, Simona; Pangallo, Sonia; Nicosia, Maria Giulia Li Destri; Schena, Leonardo; Rapisarda, Paolo

    2015-06-30

    Pomegranate (Punica granatum L.) peel and sumac (Rhus coriaria L.) fruit and leaf extracts were chemically characterized and their ability to inhibit table grape (cv. Italia) rots caused by Botrytis cinerea was evaluated on artificially inoculated berries. Different extraction methods were applied and extracts were characterized through Ultra Fast High Performance Liquid Chromatography coupled to Photodiode array detector and Electrospray ionization Mass spectrometer (UPLC-PDA-ESI/MSn) for their phenol and anthocyanin contents. The concentrated pomegranate peel extract (PGE-C) was the richest in phenols (66.97 g gallic acid equivalents/kg) while the concentrated sumac extract from fruits (SUF-C) showed the highest anthocyanin amount (171.96 mg cyanidin 3-glucoside equivalents/kg). Both phenolic and anthocyanin profile of pomegranate and sumac extracts were quite different: pomegranate extract was rich in cyanidin 3-glucoside, pelargonidin 3-glucoside and ellagic acid derivatives, while sumac extract was characterized by 7-methyl-cyanidin 3-galactoside and gallic acid derivatives. The concentrated extracts from both pomegranate peel and sumac leaves significantly reduced the development of Botrytis rots. In particular, the extract from pomegranate peel completely inhibited the pathogen at different intervals of time (0, 12, and 24 h) between treatment and pathogen inoculation on fruits maintained at 22-24 °C and high relative humidity (RH). This extract may represent a valuable alternative to control postharvest fungal rots in view of its high efficacy because of the low cost of pomegranate peel, which is a waste product of processing factories.

  2. Chemical Characterization of Different Sumac and Pomegranate Extracts Effective against Botrytis cinerea Rots

    Directory of Open Access Journals (Sweden)

    Flora V. Romeo

    2015-06-01

    Full Text Available Pomegranate (Punica granatum L. peel and sumac (Rhus coriaria L. fruit and leaf extracts were chemically characterized and their ability to inhibit table grape (cv. Italia rots caused by Botrytis cinerea was evaluated on artificially inoculated berries. Different extraction methods were applied and extracts were characterized through Ultra Fast High Performance Liquid Chromatography coupled to Photodiode array detector and Electrospray ionization Mass spectrometer (UPLC-PDA-ESI/MSn for their phenol and anthocyanin contents. The concentrated pomegranate peel extract (PGE-C was the richest in phenols (66.97 g gallic acid equivalents/kg while the concentrated sumac extract from fruits (SUF-C showed the highest anthocyanin amount (171.96 mg cyanidin 3-glucoside equivalents/kg. Both phenolic and anthocyanin profile of pomegranate and sumac extracts were quite different: pomegranate extract was rich in cyanidin 3-glucoside, pelargonidin 3-glucoside and ellagic acid derivatives, while sumac extract was characterized by 7-methyl-cyanidin 3-galactoside and gallic acid derivatives. The concentrated extracts from both pomegranate peel and sumac leaves significantly reduced the development of Botrytis rots. In particular, the extract from pomegranate peel completely inhibited the pathogen at different intervals of time (0, 12, and 24 h between treatment and pathogen inoculation on fruits maintained at 22–24 °C and high relative humidity (RH. This extract may represent a valuable alternative to control postharvest fungal rots in view of its high efficacy because of the low cost of pomegranate peel, which is a waste product of processing factories.

  3. Anaerobic digestion modelling: innovative characterization tool and extension to micropollutant fate

    OpenAIRE

    Jimenez, Julie; Aemig, Quentin; Steyer, Jean-Philippe; Patureau, Dominique

    2014-01-01

    Advanced dynamic anaerobic digestion models, such as ADM1, requires both detailed organic matter characterisation and intimate knowledge of the involved metabolic pathways. In the current study, a methodology for municipal sludge characterization previously developed is used to describe two key parameters: biodegradability and bioaccessibility of organic matter. The methodology is based on coupling sequential chemical extractions with 3D fluorescence spectroscopy. Experimental data, obtained ...

  4. Chemical and morphological characterization of sugarcane bagasse submitted to a delignification process for enhanced enzymatic digestibility

    Directory of Open Access Journals (Sweden)

    Rezende Camila

    2011-11-01

    Full Text Available Abstract Background In recent years, biorefining of lignocellulosic biomass to produce multi-products such as ethanol and other biomaterials has become a dynamic research area. Pretreatment technologies that fractionate sugarcane bagasse are essential for the successful use of this feedstock in ethanol production. In this paper, we investigate modifications in the morphology and chemical composition of sugarcane bagasse submitted to a two-step treatment, using diluted acid followed by a delignification process with increasing sodium hydroxide concentrations. Detailed chemical and morphological characterization of the samples after each pretreatment condition, studied by high performance liquid chromatography, solid-state nuclear magnetic resonance, diffuse reflectance Fourier transformed infrared spectroscopy and scanning electron microscopy, is reported, together with sample crystallinity and enzymatic digestibility. Results Chemical composition analysis performed on samples obtained after different pretreatment conditions showed that up to 96% and 85% of hemicellulose and lignin fractions, respectively, were removed by this two-step method when sodium hydroxide concentrations of 1% (m/v or higher were used. The efficient lignin removal resulted in an enhanced hydrolysis yield reaching values around 100%. Considering the cellulose loss due to the pretreatment (maximum of 30%, depending on the process, the total cellulose conversion increases significantly from 22.0% (value for the untreated bagasse to 72.4%. The delignification process, with consequent increase in the cellulose to lignin ratio, is also clearly observed by nuclear magnetic resonance and diffuse reflectance Fourier transformed infrared spectroscopy experiments. We also demonstrated that the morphological changes contributing to this remarkable improvement occur as a consequence of lignin removal from the sample. Bagasse unstructuring is favored by the loss of cohesion between

  5. Use of comparative genomics approaches to characterize interspecies differences in response to environmental chemicals: Challenges, opportunities, and research needs

    Energy Technology Data Exchange (ETDEWEB)

    Burgess-Herbert, Sarah L., E-mail: sarah.burgess@alum.mit.edu [American Association for the Advancement of Science (AAAS) Science and Technology Policy Fellow at the US Environmental Protection Agency (EPA), 2009–10 (United States); Euling, Susan Y. [National Center for Environmental Assessment, Office of Research and Development, US Environmental Protection Agency, Washington, DC 20460 (United States)

    2013-09-15

    A critical challenge for environmental chemical risk assessment is the characterization and reduction of uncertainties introduced when extrapolating inferences from one species to another. The purpose of this article is to explore the challenges, opportunities, and research needs surrounding the issue of how genomics data and computational and systems level approaches can be applied to inform differences in response to environmental chemical exposure across species. We propose that the data, tools, and evolutionary framework of comparative genomics be adapted to inform interspecies differences in chemical mechanisms of action. We compare and contrast existing approaches, from disciplines as varied as evolutionary biology, systems biology, mathematics, and computer science, that can be used, modified, and combined in new ways to discover and characterize interspecies differences in chemical mechanism of action which, in turn, can be explored for application to risk assessment. We consider how genetic, protein, pathway, and network information can be interrogated from an evolutionary biology perspective to effectively characterize variations in biological processes of toxicological relevance among organisms. We conclude that comparative genomics approaches show promise for characterizing interspecies differences in mechanisms of action, and further, for improving our understanding of the uncertainties inherent in extrapolating inferences across species in both ecological and human health risk assessment. To achieve long-term relevance and consistent use in environmental chemical risk assessment, improved bioinformatics tools, computational methods robust to data gaps, and quantitative approaches for conducting extrapolations across species are critically needed. Specific areas ripe for research to address these needs are recommended.

  6. Implementation of a vibrationally linked chemical reaction model for DSMC

    Science.gov (United States)

    Carlson, A. B.; Bird, Graeme A.

    1994-01-01

    A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.

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

    CERN Document Server

    Yuan, Zhen; Jing, Y P

    2015-01-01

    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 using a 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 M_x of the gas to mix with the ejecta from each SN. The choice of M_x 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 = t_sat . Our results indicate that due to the global gas outflow at t > t_sat , part of the ejecta from each SN may directly escape from Fornax. Sample results from our model are presented and compared with data.

  8. On The Stability Of Model Flows For Chemical Vapour Deposition

    Science.gov (United States)

    Miller, Robert

    2016-11-01

    The flow in a chemical vapour deposition (CVD) reactor is assessed. The reactor is modelled as a flow over an infinite-radius rotating disk, where the mean flow and convective instability of the disk boundary layer are measured. Temperature-dependent viscosity and enforced axial flow are used to model the steep temperature gradients present in CVD reactors and the pumping of the gas towards the disk, respectively. Increasing the temperature-dependence parameter of the fluid viscosity (ɛ) results in an overall narrowing of the fluid boundary layer. Increasing the axial flow strength parameter (Ts) accelerates the fluid both radially and axially, while also narrowing the thermal boundary layer. It is seen that when both effects are imposed, the effects of axial flow generally dominate those of the viscosity temperature dependence. A local stability analysis is performed and the linearized stability equations are solved using a Galerkin projection in terms of Chebyshev polynomials. The neutral stability curves are then plotted for a range of ɛ and Ts values. Preliminary results suggest that increasing Ts has a stabilising effect on both type I and type II stationary instabilities, while small increases in ɛ results in a significant reduction to the critical Reynolds number.

  9. 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.

  10. Frequency Modulation Spectroscopy Modeling for Remote Chemical Detection

    Energy Technology Data Exchange (ETDEWEB)

    Sheen, David M.

    2000-09-30

    Frequency modulation (FM) spectroscopy techniques show promise for active infrared remote chemical sensing. FM spectroscopy techniques have reduced sensitivity to optical and electronic noise, and are relatively immune to the effects of various electronic and mechanical drifts. FM systems are responsive to sharp spectral features and can therefore reduce the effects of spectral clutter due to interfering chemicals in the plume or in the atmosphere. The relatively high modulation frequencies used for FM also reduces the effects of albedo (reflectance) and plume variations. Conventional differential absorption lidar (DIAL) systems are performance limited by the noise induced by speckle. Analysis presented in this report shows that FM based sensors may reduce the effects of speckle by one to two orders of magnitude. This can result in reduced dwell times and faster area searches, as well as reducing various forms of spatial clutter. FM systems will require a laser system that is continuously tunable at relatively high frequencies (0.1 to 20 MHz). One promising candidate is the quantum-cascade (QC) laser [1, 2]. The QC laser is potentially capable of power levels on the order of 1 Watt and frequency tuning on the order of 3 - 6 GHz, which is the performance level required for FM spectroscopy based remote sensing. In this report we describe a high-level numerical model for an FM spectroscopy based remote sensing system, and application to two unmanned airborne vehicle (UAV) scenarios. A Predator scenario operating at a slant range of 6.5 km with a 10 cm diameter telescope, and a Global Hawk scenario operating at a range of 30 km with a 20 cm diameter telescope, has been assumed to allow estimation of the performance of potential FM systems.

  11. PNe as observational constraints in chemical evolution models for NGC 6822

    CERN Document Server

    Hernandez-Martinez, Liliana; Peña, Miriam; Peimbert, Manuel

    2011-01-01

    Chemical evolution models are useful for understanding the formation and evolution of stars and galaxies. Model predictions will be more robust as more observational constraints are used. We present chemical evolution models for the dwarf irregular galaxy NGC 6822 using chemical abundances of old and young Planetary Nebulae (PNe) and \\ion{H}{ii} regions as observational constraints. Two sets of chemical abundances, one derived from collisionally excited lines (CELs) and one, from recombination lines (RLs), are used. We try to use our models as a tool to discriminate between both procedures for abundance determinations. In our chemical evolution code, the chemical contribution of low and intermediate mass stars is time delayed, while for the massive stars the chemical contribution follows the instantaneous recycling approximation. Our models have two main free parameters: the mass-loss rate of a well-mixed outflow and the upper mass limit, $M_{up}$, of the initial mass function (IMF). To reproduce the gaseous ...

  12. Novel wound models for characterizing ibuprofen release from foam dressings

    DEFF Research Database (Denmark)

    Steffansen, Bente; Herping, Sofie P K

    2008-01-01

    The purpose of the present study was to design and characterize low exudate level wound (LEW) and high exudate level wound (HEW) in vitro models by means of investigating therapeutic substance release from exudate-absorbing formulations. Biatain Ibu foam dressing was used to characterize in vitro...

  13. CHEMICAL STRUCTURE AND PYROLYSIS RESPONSE OF BETA-O-4 LIGNIN MODEL POLYMER

    Directory of Open Access Journals (Sweden)

    Jiang-Yan Liu

    2011-04-01

    Full Text Available Hydroxyphenyl (H-type and guaiacyl (G-type lignin model polymers composed of the β–O–4 structure without gamma–hydroxymethyl groups were synthesized. The chemical structures of the H- and G-type lignin models were characterized by 1H- and 13C-NMR, as well as MALDI-TOF/MS. The pyrolysis response was analyzed by means of TG-DTG, Py-GC/MS, and a tube furnace technique. 1H-, 13C-NMR, and MALDI-TOF/MS showed that the lignin models were linear polymers. The polymers included the β–O–4 linkage, as in natural lignin. Pyrolytic products from H-type lignin model only possessed p-hydroxyphenyl structure without methoxyl groups, and the pyrolytic products from G-type lignin model only possessed guaiacyl structure with methoxyl groups. Pyrolysis products from H- and G- type lignin models were classified into char, gas, and liquid (bio-oil, and the gaseous products of two model compounds mainly consisted of H2, CO, CH4, CO2, and C2H4.

  14. California Basin Characterization Model Downscaled Climate and Hydrology

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — The California Basin Characterization Model (CA-BCM 2014) dataset provides historical and projected climate and hydrologic surfaces for the region that encompasses...

  15. Hollow Cone Spray Characterization and Integral Modeling

    OpenAIRE

    Bollweg, Peter

    2013-01-01

    The thesis presents a computationally efficient spray model for hollow cone sprays suitable for engine system simulation of direct injecting gasoline internal combustion engines. The model describes the transient evolution of the spray as a two-phase jet. Spatial gradients are resolved along the main injection direction. Momentum exchange, droplet heat-up, and fuel evaporation are accounted for. Diffusive transport of momentum, energy, and fuel species mass between the dense spray zone an...

  16. Chemical characterization and cytoprotective effect of the hydroethanol extract from Annona coriacea Mart. (Araticum

    Directory of Open Access Journals (Sweden)

    Jose G.A.S Junior

    2016-01-01

    Full Text Available Introduction: Annona coriacea Mart. (araticum is a widely distributed tree in the cerrado. Its value is attributed principally to the consumption of its fruit which possesses a large nutritive potential. The objective was to identify the chemical profile and evaluate the antimicrobial and cytoprotective activity of the hydroethanol extract of A. coriacea Mart. (HEAC leaves against the toxicity of mercury chloride. Materials and Methods: The characterization of components was carried out using high-performance liquid chromatography (HPLC. The minimum inhibitory concentration (MIC was determined by microdilution method in broth with strains of Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa. For evaluation of the modulatory and cytoprotective activity of aminoglycoside antibiotics (gentamicin and amikacin and mercury chloride (HgCl2, the substances were associated with the HEAC at subinhibitory concentrations (MIC/8. Results and Discussion: The HPLC analysis revealed the presence of flavonoids such as Luteolin (1.84% and Quercetin (1.19% in elevated concentrations. The HEAC presented an MIC ≥512 μg/mL and significant antagonistic action in aminoglycosides modulation, and it also showed cytoprotective activity to S. aureus (significance P< 0.0001 and E. coli(significance P< 0.05 bacteria against the mercury chloride heavy metal with significance, this action being attributed to the chelating properties of the flavonoids found in the chemical identification. Conclusions: The results acquired in this study show that the HEAC presents cytoprotective activity over the tested strains in vitro and can also present antagonistic effect when associated with aminoglycosides, reinforcing the necessity of taking caution when combining natural and pharmaceutical products.

  17. Isolation, chemical characterization, and immunomodulatory activity of naturally acetylated hemicelluloses from bamboo shavings* #

    Science.gov (United States)

    Huang, Ju-qing; Qi, Rui-ting; Pang, Mei-rong; Liu, Cong; Li, Guang-yu; Zhang, Ying

    2017-01-01

    Bamboo shavings, the outer or intermediate layer of bamboo stems, are the bulk of by-products produced in bamboo processing. In this study we investigated the isolation, chemical characterization, and immunostimulatory activity in vitro of the hemicelluloses from bamboo shavings. Shavings were first pretreated by steam explosion. The optimal pretreatment was found to be steam explosion at 2.2 MPa for 1 min. Following this pretreatment, the yield of hemicelluloses reached (2.05±0.22)% (based on the dry dewaxed raw materials), which was 5.7-fold higher than that of untreated samples. Bamboo-shavings hemicellulose (BSH) was then prepared by hot water extraction and ethanol precipitation from the steam-exploded shavings. Purification of BSH by anion-exchange chromatography of diethylaminoethanol (DEAE)-sepharose Fast Flow resulted in a neutral fraction (BSH-1, purity of 95.3%, yield of 1.06%) and an acidic fraction (BSH-2, purity of 92.5%, yield of 0.79%). The weight-average molecular weights (M w) of BSH-1 and BSH-2 were 12 800 and 11 300 g/mol, respectively. Chemical and structural analyses by Fourier transform infrared spectroscopy (FT-IR), 1D (1H and 13C) and 2D (heteronuclear single quantum correlation (HSQC)) nuclear magnetic resonance (NMR) spectra revealed that BSH-1 was O-acetylated-arabinoxylan and BSH-2 was O-acetylated-(4-O-methylglucurono)-arabinoxylan. BSH-1 had a higher content of acetyl groups than BSH-2. For the immunomodulatory activity in vitro, BSH and BSH-2 significantly stimulated mouse splenocyte proliferation while BSH-1 had no effect; BSH, BSH-1, and BSH-2 markedly enhanced the phagocytosis activity and nitric oxide production of the murine macrophage RAW264.7 in a dose-dependent manner. Our results suggest that the water-extractable hemicelluloses from steam-exploded bamboo shavings are naturally acetylated and have immunostimulatory activity. PMID:28124842

  18. Flight-based chemical characterization of biomass burning aerosols within two prescribed burn smoke plumes

    Directory of Open Access Journals (Sweden)

    K. A. Pratt

    2011-12-01

    Full Text Available Biomass burning represents a major global source of aerosols impacting direct radiative forcing and cloud properties. Thus, the goal of a number of current studies involves developing a better understanding of how the chemical composition and mixing state of biomass burning aerosols evolve during atmospheric aging processes. During the Ice in Clouds Experiment-Layer Clouds (ICE-L in the fall of 2007, smoke plumes from two small Wyoming Bureau of Land Management prescribed burns were measured by on-line aerosol instrumentation aboard a C-130 aircraft, providing a detailed chemical characterization of the particles. After ~2–4 min of aging, submicron smoke particles, produced primarily from sagebrush combustion, consisted predominantly of organics by mass, but were comprised primarily of internal mixtures of organic carbon, elemental carbon, potassium chloride, and potassium sulfate. Significantly, the fresh biomass burning particles contained minor mass fractions of nitrate and sulfate, suggesting that hygroscopic material is incorporated very near or at the point of emission. The mass fractions of ammonium, sulfate, and nitrate increased with aging up to ~81–88 min and resulted in acidic particles. Decreasing black carbon mass concentrations occurred due to dilution of the plume. Increases in the fraction of oxygenated organic carbon and the presence of dicarboxylic acids, in particular, were observed with aging. Cloud condensation nuclei measurements suggested all particles >100 nm were active at 0.5% water supersaturation in the smoke plumes, confirming the relatively high hygroscopicity of the freshly emitted particles. For immersion/condensation freezing, ice nuclei measurements at −32 °C suggested activation of ~0.03–0.07% of the particles with diameters greater than 500 nm.

  19. Flight-based chemical characterization of biomass burning aerosols within two prescribed burn smoke plumes

    Directory of Open Access Journals (Sweden)

    K. A. Pratt

    2011-06-01

    Full Text Available Biomass burning represents a major global source of aerosols impacting direct radiative forcing and cloud properties. Thus, the goal of a number of current studies involves developing a better understanding of how the chemical composition and mixing state of biomass burning aerosols evolve during atmospheric aging processes. During the Ice in Cloud Experiment – Layer Clouds (ICE-L in fall of 2007, smoke plumes from two small Wyoming Bureau of Land Management prescribed burns were measured by on-line aerosol instrumentation aboard a C-130 aircraft, providing a detailed chemical characterization of the particles. After ~2–4 min of aging, submicron smoke particles, produced primarily from sagebrush combustion, consisted predominantly of organics by mass, but were comprised primarily of internal mixtures of organic carbon, elemental carbon, potassium chloride, and potassium sulfate. Significantly, 100 % of the fresh biomass burning particles contained minor mass fractions of nitrate and sulfate, suggesting that hygroscopic material is incorporated very near or at the point of emission. The mass fractions of ammonium, sulfate, and nitrate increased with aging up to ~81–88 min and resulted in acidic particles, with both nitric acid and sulfuric acid present. Decreasing black carbon mass concentrations occurred due to dilution of the plume. Increases in the fraction of oxygenated organic carbon and the presence of dicarboxylic acids, in particular, were observed with aging. Cloud condensation nuclei measurements suggested all particles >100 nm were active at 0.5 % water supersaturation in the smoke plumes, confirming the relatively high hygroscopicity of the freshly emitted particles. For immersion/condensation freezing, ice nuclei measurements at −32 °C suggested activation of ~0.03–0.07 % of the particles with diameters greater than 500 nm.

  20. Isolation, chemical characterization, and immunomodulatory activity of naturally acetylated hemicelluloses from bamboo shavings.

    Science.gov (United States)

    Huang, Ju-Qing; Qi, Rui-Ting; Pang, Mei-Rong; Liu, Cong; Li, Guang-Yu; Zhang, Ying

    Bamboo shavings, the outer or intermediate layer of bamboo stems, are the bulk of by-products produced in bamboo processing. In this study we investigated the isolation, chemical characterization, and immunostimulatory activity in vitro of the hemicelluloses from bamboo shavings. Shavings were first pretreated by steam explosion. The optimal pretreatment was found to be steam explosion at 2.2 MPa for 1 min. Following this pretreatment, the yield of hemicelluloses reached (2.05±0.22)% (based on the dry dewaxed raw materials), which was 5.7-fold higher than that of untreated samples. Bamboo-shavings hemicellulose (BSH) was then prepared by hot water extraction and ethanol precipitation from the steam-exploded shavings. Purification of BSH by anion-exchange chromatography of diethylaminoethanol (DEAE)-sepharose Fast Flow resulted in a neutral fraction (BSH-1, purity of 95.3%, yield of 1.06%) and an acidic fraction (BSH-2, purity of 92.5%, yield of 0.79%). The weight-average molecular weights (Mw) of BSH-1 and BSH-2 were 12 800 and 11 300 g/mol, respectively. Chemical and structural analyses by Fourier transform infrared spectroscopy (FT-IR), 1D ((1)H and (13)C) and 2D (heteronuclear single quantum correlation (HSQC)) nuclear magnetic resonance (NMR) spectra revealed that BSH-1 was O-acetylated-arabinoxylan and BSH-2 was O-acetylated-(4-O-methylglucurono)-arabinoxylan. BSH-1 had a higher content of acetyl groups than BSH-2. For the immunomodulatory activity in vitro, BSH and BSH-2 significantly stimulated mouse splenocyte proliferation while BSH-1 had no effect; BSH, BSH-1, and BSH-2 markedly enhanced the phagocytosis activity and nitric oxide production of the murine macrophage RAW264.7 in a dose-dependent manner. Our results suggest that the water-extractable hemicelluloses from steam-exploded bamboo shavings are naturally acetylated and have immunostimulatory activity.

  1. Vitellogenin gene characterization and expression of Asian paddle crabs ( Charybdis japonica) following endocrine disrupting chemicals

    Science.gov (United States)

    Park, Kiyun; Kwak, Tae-Soo; Kwak, Ihn-Sil

    2014-06-01

    Vitellogenin (VTG), the yolk-precursor lipoprotein, has been widely recognized as a biomarker for the detection of estrogenic activity in water-borne chemical pollutants. The Asian paddle crab, Charybdis japonica, is a potential bio-indicator for monitoring marine environments. The aim of this study was to identify the possibility of using C. japonica VTG as biomarkers of stress caused by endocrine disrupting chemicals (EDCs). We characterized a partial sequence of the VTG cDNA in the C. japonica crab and evaluated the crab's mRNA expression profiles following exposure to different concentrations of bisphenol A (BPA) and 4-nonylphenol (NP) for 24 or 96 h. The sequence homology of C. japonica VTG is over 93% in nucleotide and over 98% in amino acid with the corresponding gene of other crabs. Phylogenetic analysis revealed that the C. japonica VTG is an ortholog of other species of lobster and shrimp. Tissue distribution analysis of the C. japonica VTG mRNA revealed that the expression of VTG mRNA was highest in the ovary of females and hepatopancreas. The expression of the C. japonica VTG gene in various BPA or NP concentrations during shorter and longer times was assessed. The expression of VTG transcripts was significantly increased in the C. japonica crab exposed to BPA and NP at different concentrations for 24 h. The mRNA expression of the VTG gene was significantly induced in concentration- and time-dependent manners after BPA or NP exposures for 96 h. These results indicate that crab C. japonica VTG could be used as a potential biomarker of EDCs in marine environment monitoring.

  2. Chemical, physical, structural and morphological characterization of the electric arc furnace dust

    Energy Technology Data Exchange (ETDEWEB)

    Machado, Janaina G.M.S. [Laboratorio de Siderurgia/LASID, Universidade Federal do Rio Grande do Sul, UFRGS/PPGEM Centro de Tecnologia, AV. Bento Goncalves 9500 CEP, 91501-970 Caixa postal 15021, Porto Alegre, RS (Brazil)]. E-mail: jana@ct.ufrgs.br; Brehm, Feliciane Andrade [Nucleo de Caracterizacao de Materiais/NucMat, Universidade do Vale do Rio dos Sinos, UNISINOS, Sao Leopoldo, RS (Brazil); Moraes, Carlos Alberto Mendes [Nucleo de Caracterizacao de Materiais/NucMat, Universidade do Vale do Rio dos Sinos, UNISINOS, Sao Leopoldo, RS (Brazil); Santos, Carlos Alberto dos [Nucleo de Educacao a Distancia, Universidade Estadual do Rio Grande do Sul, UERGS, Porto Alegre, RS (Brazil); Vilela, Antonio Cezar Faria [Laboratorio de Siderurgia/LASID, Universidade Federal do Rio Grande do Sul, UFRGS/PPGEM Centro de Tecnologia, AV. Bento Goncalves 9500 CEP, 91501-970 Caixa postal 15021, Porto Alegre, RS (Brazil); Cunha, Joao Batista Marimon da [Instituto de Fisica, Universidade Federal do Rio Grande do Sul, UFRGS, Campus do Vale, Porto Alegre, RS (Brazil)

    2006-08-25

    Electric arc furnace dust (EAFD) is a hazardous industrial waste generated in the collection of particulate material during steelmaking process via electric arc furnace. Important elements to the industry such as, Fe and Zn are the main ones in EAFD. Due to their presence, it becomes very important to know how these elements are combined before studying new technologies for its processing. The aim of this work was to carry out a chemical, physical, structural and morphological characterization of the EAFD. The investigation was carried out by using granulometry analysis, chemical analysis, scanning electron microscopy (SEM), energy dispersive spectroscopy via SEM (EDS), X-ray mapping analysis via SEM, X-ray diffraction (XRD) and Moessbauer spectroscopy. By XRD the following phases were detected: ZnFe{sub 2}O{sub 4}, Fe{sub 3}O{sub 4}, MgFe{sub 2}O{sub 4}, FeCr{sub 2}O {sub 4}, Ca{sub 0.15}Fe{sub 2.85}O{sub 4}, MgO, Mn{sub 3}O{sub 4}, SiO{sub 2} and ZnO. On the other hand, the phases detected by Moessbauer spectroscopy were: ZnFe{sub 2}O{sub 4}, Fe{sub 3}O{sub 4}, Ca{sub 0.15}Fe{sub 2.85}O{sub 4} and FeCr{sub 2}O{sub 4}. Magnesium ferrite (MgFe{sub 2}O{sub 4}), observed in the XRD pattern as overlapped peaks, was not identified in the Moessbauer spectroscopy analysis.

  3. Characterizing the Chemical Stability of High Temperature Materials for Application in Extreme Environments

    Science.gov (United States)

    Opila, Elizabeth

    2005-01-01

    The chemical stability of high temperature materials must be known for use in the extreme environments of combustion applications. The characterization techniques available at NASA Glenn Research Center vary from fundamental thermodynamic property determination to material durability testing in actual engine environments. In this paper some of the unique techniques and facilities available at NASA Glenn will be reviewed. Multiple cell Knudsen effusion mass spectrometry is used to determine thermodynamic data by sampling gas species formed by reaction or equilibration in a Knudsen cell held in a vacuum. The transpiration technique can also be used to determine thermodynamic data of volatile species but at atmospheric pressures. Thermodynamic data in the Si-O-H(g) system were determined with this technique. Free Jet Sampling Mass Spectrometry can be used to study gas-solid interactions at a pressure of one atmosphere. Volatile Si(OH)4(g) was identified by this mass spectrometry technique. A High Pressure Burner Rig is used to expose high temperature materials in hydrocarbon-fueled combustion environments. Silicon carbide (SiC) volatility rates were measured in the burner rig as a function of total pressure, gas velocity and temperature. Finally, the Research Combustion Lab Rocket Test Cell is used to expose high temperature materials in hydrogen/oxygen rocket engine environments to assess material durability. SiC recession due to rocket engine exposures was measured as a function of oxidant/fuel ratio, temperature, and total pressure. The emphasis of the discussion for all techniques will be placed on experimental factors that must be controlled for accurate acquisition of results and reliable prediction of high temperature material chemical stability.

  4. Isolation and chemical characterization of dissolved and particulate polysaccharides in Mikawa Bay

    Science.gov (United States)

    Sakugawa, Hiroshi; Handa, Nobuhiko

    1985-05-01

    Isolation and chemical elucidation of dissolved and particulate polysaccharides in seawater were conducted. The water samples were collected in Mikawa Bay, Japan during a red tide bloom of the dinoflagellate, Prorocentrum minimum. Dissolved polysaccharides were concentrated from 5-101 of seawater with dialysis followed by separation by gel flitration, and isolation by ethanol precipitation. A heteropolysaccharide consisting of glucose, galactose, mannose, xylose, arabinose, fucose and rhamnose and a glucan were isolated from the polysaccharide component having a molecular weight more than 4,000 Dalton and were characterized by several chemical analyses. The heteropolysaccharide is a mucilaginous polysaccharide having a highly branched structure and a molecular weight of 10 4-5 × 10 6 Daltons and probably contains a sulfate half ester: the glucan is a polysaccharide with β-1,3- and 1,6-linkages (chrysolaminaran type). Concentrations of these were respectively ca. 20 and 67 μg l -1 at 1 m, and 2 and 26 μg l -1 at 6 m. A similar heteropolysaccharide was found in the boiling water extract of the particulate matter, while β-glucan was isolated in a much less purified form than the seawater β-glucan. In addition, a large amount of β-1,4 glucan was found in the strong alkali extract of the particulate matter, indicating that this glucan must be a cell wall polysaccharide derived from phytoplankton. These results strongly suggest that the heteropolysaccharide and chrysolaminaran type polysaccharide dissolved in seawater were derived from water soluble carbohydrates of phytoplankton through extracellular release or cell lysis.

  5. Chemical Characterization and Cytoprotective Effect of the Hydroethanol Extract from Annona coriacea Mart. (Araticum)

    Science.gov (United States)

    Júnior, José G. A. S.; Coutinho, Henrique D. M.; Boris, Ticiana C. C.; Cristo, Janyketchuly S.; Pereira, Nara L. F.; Figueiredo, Fernando G.; Cunha, Francisco A. B.; Aquino, Pedro E. A.; Nascimento, Polyana A. C.; Mesquita, Francisco J. C.; Moreira, Paulo H. F.; Coutinho, Sáskia T. B.; Souza, Ivon T.; Teixeira, Gabriela C.; Ferreira, Najla M. N.; Farina, Eleonora O.; Torres, Cícero M. G.; Holanda, Vanderlan N.; Pereira, Vandbergue S.; Guedes, Maria I. F.

    2016-01-01

    Introduction: Annona coriacea Mart. (araticum) is a widely distributed tree in the cerrado. Its value is attributed principally to the consumption of its fruit which possesses a large nutritive potential. The objective was to identify the chemical profile and evaluate the antimicrobial and cytoprotective activity of the hydroethanol extract of A. coriacea Mart. (HEAC) leaves against the toxicity of mercury chloride. Materials and Methods: The characterization of components was carried out using high-performance liquid chromatography (HPLC). The minimum inhibitory concentration (MIC) was determined by microdilution method in broth with strains of Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa. For evaluation of the modulatory and cytoprotective activity of aminoglycoside antibiotics (gentamicin and amikacin) and mercury chloride (HgCl2), the substances were associated with the HEAC at subinhibitory concentrations (MIC/8). Results and Discussion: The HPLC analysis revealed the presence of flavonoids such as Luteolin (1.84%) and Quercetin (1.19%) in elevated concentrations. The HEAC presented an MIC ≥512 μg/mL and significant antagonistic action in aminoglycosides modulation, and it also showed cytoprotective activity to S. aureus (significance P metal with significance, this action being attributed to the chelating properties of the flavonoids found in the chemical identification. Conclusions: The results acquired in this study show that the HEAC presents cytoprotective activity over the tested strains in vitro and can also present antagonistic effect when associated with aminoglycosides, reinforcing the necessity of taking caution when combining natural and pharmaceutical products. SUMMARY The hydroalcoholic extract of A. coriacea Mart. presents in vitro cytoprotective activity against the toxic effect of Hg. Abbreviations Used: HPLC-DAD: High-performance liquid chromatography with a diode array detector; MIC: Minimum inhibitory concentration

  6. Chemical characterization of ash from gasification of alfalfa stems: Implications for ash management

    Energy Technology Data Exchange (ETDEWEB)

    Mozaffari, M.; Rosen, C.J.; Russelle, M.P.; Nater, E.A.

    2000-06-01

    Electricity generation from biomass is an attractive option from an environmental perspective. Pilot studies have indicated that alfalfa (Medicago sativa L.) stems are suitable feedstock for energy generation via gasification. Detailed information on chemical characteristics of the ash generated from gasification of alfalfa stem is required to develop environmentally and economically sound ash management strategies. Alfalfa fly and bottom ashes were characterized with respect to chemical properties that are important in developing ash management practices with emphasis on beneficial utilization as a soil amendment. Mean concentrations of total C, K, Ca, and Cl were 424, 120, 85, and 26 g kg{sup {minus}1}, respectively, in fly ash. In bottom ash, the mean concentrations of C, K, and Ca, were 63, 61, and 193 g kg{sup {minus}1}. Concentrations of total Pb, As, Cd, Co, and Se were below detection limits in both ash types. Naphthalene ranged from 6.2 to 74 mg kg{sup {minus}1}, but concentrations of many other polyaromatic hydrocarbons were low or below mg kg{sup {minus}1} detection limits. Available K and P in fly ash were 90 to 120 and 8 to 10 g kg{sup {minus}1}, respectively. Mean CaCO{sub 3} equivalent value of fly ash was 400 g kg{sup {minus}1}, its electrical conductivity (EC) and pH were 127 dS m{sup {minus}1} and 11.5, respectively. These results suggest that when managed properly, gasified alfalfa ash could potentially be utilized as a beneficial soil amendment with few potential environmental concerns.

  7. Chemical functionalization, characterization, and application of single-walled carbon nanotubes

    Science.gov (United States)

    Zhao, Bin

    Due to their unique properties, carbon nanotubes have received considerable attention. In this dissertation, the characterization, chemical functionalization and application of single-walled carbon nanotubes (SWNTs) are discussed. The purity and extinction coefficient of SWNTs is measured by using solution phase near infrared (NIR) spectroscopy. The carbonaceous purity of SWNTs produced by the electric arc (EA), laser oven (LO) and HiPco (HC) methods was estimated by measurement of areal absorptivities of the second interband transition of semiconducting nanotube. A number of EA-produced SWNTs samples have been analyzed to estimate an absolute molar extinction coefficient for the carbonaceous impurities in EA-produced SWNT samples. This work is expected to lead to a universal method for the assessment of the absolute bulk purity of SWNTs from all sources. Chemical functionalization is a useful tool to tailor the properties of SWNTs. Water soluble polymers, including poly(aminobenzene sulphonic acid) [(C6H3SOHNH)n] and polyethylene glycol [HO(CH 2CH2O)nH], were used to functionalize SWNTs via amidation or esterification. The resulting SWNT graft copolymers have high solubility in water. The loading of SWNTs in the SWNT-CONH(C6H 3SO3HNH)n and SWNT-COO(CH2CH2 O)nH graft copolymers was estimated to be 35% and 70%, respectively, by thermogravimetric analysis. The mineralization of SWNTs with hydroxyappatite is an important step towards the application of SWNTs as artificial bone material. After functionalization with (C6H3SO3HNH)n and phosphonates, sulphonic acid and phosphonate groups were attached to SWNTs. These functional groups enhanced the nucleation and crystallization of hydroxyappatite on SWNTs. This work can be regarded as a significant beginning in the application of SWNTs in the area of artificial bone materials, where the SWNTs have real potential due to their light-weight and high strength.

  8. Interaction chromatography for characterization and large-scale fractionation of chemically heterogeneous copolymers

    Science.gov (United States)

    Han, Junwon

    The remarkable development of polymer synthesis techniques to make complex polymers with controlled chain architectures has inevitably demanded the advancement of polymer characterization tools to analyze the molecular dispersity in polymeric materials beyond size exclusion chromatography (SEC). In particular, man-made synthetic copolymers that consist of more than one monomer type are disperse mixtures of polymer chains that have distributions in terms of both chemical heterogeneity and chain length (molar mass). While the molecular weight distribution has been quite reliably estimated by the SEC, it is still challenging to properly characterize the chemical composition distribution in the copolymers. Here, I have developed and applied adsorption-based interaction chromatography (IC) techniques as a promising tool to characterize and fractionate polystyrene-based block, random and branched copolymers in terms of their chemical heterogeneity. The first part of this thesis is focused on the adsorption-desorption based purification of PS-b-PMMA diblock copolymers using nanoporous silica. The liquid chromatography analysis and large scale purification are discussed for the PS-b-PMMA block copolymers that have been synthesized by sequential anionic polymerization. SEC and IC are compared to critically analyze the contents of PS homopolymers in the as-synthesized block copolymers. In addition, I have developed an IC technique to provide faster and more reliable information on the chemical heterogeneity in the as-synthesized block copolymers. Finally, a large scale (multi-gram) separation technique is developed to obtain "homopolymer-free" block copolymers via a simple chromatographic filtration technique. By taking advantage of the large specific surface area of nanoporous silica (≈300m 2/g), large scale purification of neat PS-b-PMMA has successfully been achieved by controlling adsorption and desorption of the block copolymers on the silica gel surface using a

  9. Chemical characterization, nano-particle mineralogy and particle size distribution of basalt dust wastes

    Energy Technology Data Exchange (ETDEWEB)

    Dalmora, Adilson C. [Laboratory of Environmental Researches and Nanotechnology Development, Centro Universitário La Salle, Mestrado em Avaliação de Impactos Ambientais em Mineração. Victor Barreto, 2288 Centro 92010-000, Canoas, RS (Brazil); Institute for Environmental Assessment and Water Studies (IDÆA), Spanish National Research Council (CSIC), C/Jordi Girona 18-26, 08034 Barcelona (Spain); Ramos, Claudete G.; Oliveira, Marcos L.S. [Laboratory of Environmental Researches and Nanotechnology Development, Centro Universitário La Salle, Mestrado em Avaliação de Impactos Ambientais em Mineração. Victor Barreto, 2288 Centro 92010-000, Canoas, RS (Brazil); Teixeira, Elba C. [Fundação Estadual de Proteção Ambiental Henrique Luis Roessler, Porto Alegre, RS (Brazil); Kautzmann, Rubens M.; Taffarel, Silvio R. [Laboratory of Environmental Researches and Nanotechnology Development, Centro Universitário La Salle, Mestrado em Avaliação de Impactos Ambientais em Mineração. Victor Barreto, 2288 Centro 92010-000, Canoas, RS (Brazil); Brum, Irineu A.S. de [Universidade Federal do Rio Grande do Sul, Escola de Engenharia, Departamento de Metalurgia, Centro de Tecnologia, Av. Bento Gonçalves, 9500. Bairro Agronomia. CEP: 91501-970 Porto Alegre, RS (Brazil); and others

    2016-01-01

    Understanding the geochemistry of basalt alteration is central to the study of agriculture systems. Various nano-minerals play an important role in the mobilization of contaminants and their subsequent uptake by plants. We present a new analytical experimental approach in combination with an integrated analytical protocol designed to study basalt alteration processes. Recently, throughout the world, ultra-fine and nano-particles derived from basalt dust wastes (BDW) during “stonemeal” soil fertilizer application have been of great concern for their possible adverse effects on human health and environmental pollution. Samples of BDW utilized were obtained from companies in the Nova Prata mining district in southern Brazil for chemical characterization and nano-mineralogy investigation, using an integrated application of advanced characterization techniques such as X-ray diffraction (XRD), High Resolution-Transmission Electron microscopy (HR-TEM)/Energy Dispersive Spectroscopy (EDS)/(selected-area diffraction pattern) SAED, Field Emission-Scanning Electron Microscopy (FE-SEM/EDS), and granulometric distribution analysis. The investigation has revealed that BDW materials are dominated by SiO{sub 2}, Al{sub 2}O{sub 3}, and Fe{sub 2}O{sub 3,} with a complex micromineralogy including alkali feldspar, augite, barite, labradorite, hematite, heulandrite, gypsum, kaolinite, quartz, and smectite. In addition, we have identified a number of trace metals such as Cd, Cu, Cr, and Zn, that are preferentially concentrated into the finer, inhalable, dust fraction and, thus, could present a health hazard in the urban areas around the basalt mining zone. The implication of this observation is that use of these nanometric-sized particulates as soil fertilizer may present different health challenges to those of conventional fertilizers, inviting future work regarding the relative toxicities of these materials. Our investigation on the particle size distribution, nano

  10. Comprehensive chemical characterization of industrial PM2.5 from steel industry activities

    Science.gov (United States)

    Sylvestre, Alexandre; Mizzi, Aurélie; Mathiot, Sébastien; Masson, Fanny; Jaffrezo, Jean L.; Dron, Julien; Mesbah, Boualem; Wortham, Henri; Marchand, Nicolas

    2017-03-01

    Industrial sources are among the least documented PM (Particulate Matter) source in terms of chemical composition, which limits our understanding of their effective impact on ambient PM concentrations. We report 4 chemical emission profiles of PM2.5 for multiple activities located in a vast metallurgical complex. Emissions profiles were calculated as the difference of species concentrations between an upwind and a downwind site normalized by the absolute PM2.5 enrichment between both sites. We characterized the PM2.5 emissions profiles of the industrial activities related to the cast iron (complex 1) and the iron ore conversion processes (complex 2), as well as 2 storage areas: a blast furnace slag area (complex 3) and an ore terminal (complex 4). PM2.5 major fractions (Organic Carbon (OC) and Elemental Carbon (EC), major ions), organic markers as well as metals/trace elements are reported for the 4 industrial complexes. Among the trace elements, iron is the most emitted for the complex 1 (146.0 mg g-1 of PM2.5), the complex 2 (70.07 mg g-1) and the complex 3 (124.4 mg g-1) followed by Al, Mn and Zn. A strong emission of Polycyclic Aromatic Hydrocarbons (PAH), representing 1.3% of the Organic Matter (OM), is observed for the iron ore transformation complex (complex 2) which merges the activities of coke and iron sinter production and the blast furnace processes. In addition to unsubstituted PAHs, sulfur containing PAHs (SPAHs) are also significantly emitted (between 0.011 and 0.068 mg g-1) by the complex 2 and could become very useful organic markers of steel industry activities. For the complexes 1 and 2 (cast iron and iron ore converters), a strong fraction of sulfate ranging from 0.284 to 0.336 g g-1) and only partially neutralized by ammonium, is observed indicating that sulfates, if not directly emitted by the industrial activity, are formed very quickly in the plume. Emission from complex 4 (Ore terminal) are characterized by high contribution of Al (125.7 mg

  11. Chemical characterization, nano-particle mineralogy and particle size distribution of basalt dust wastes.

    Science.gov (United States)

    Dalmora, Adilson C; Ramos, Claudete G; Oliveira, Marcos L S; Teixeira, Elba C; Kautzmann, Rubens M; Taffarel, Silvio R; de Brum, Irineu A S; Silva, Luis F O

    2016-01-01

    Understanding the geochemistry of basalt alteration is central to the study of agriculture systems. Various nano-minerals play an important role in the mobilization of contaminants and their subsequent uptake by plants. We present a new analytical experimental approach in combination with an integrated analytical protocol designed to study basalt alteration processes. Recently, throughout the world, ultra-fine and nano-particles derived from basalt dust wastes (BDW) during "stonemeal" soil fertilizer application have been of great concern for their possible adverse effects on human health and environmental pollution. Samples of BDW utilized were obtained from companies in the Nova Prata mining district in southern Brazil for chemical characterization and nano-mineralogy investigation, using an integrated application of advanced characterization techniques such as X-ray diffraction (XRD), High Resolution-Transmission Electron microscopy (HR-TEM)/Energy Dispersive Spectroscopy (EDS)/(selected-area diffraction pattern) SAED, Field Emission-Scanning Electron Microscopy (FE-SEM/EDS), and granulometric distribution analysis. The investigation has revealed that BDW materials are dominated by SiO2, Al2O3, and Fe2O3, with a complex micromineralogy including alkali feldspar, augite, barite, labradorite, hematite, heulandrite, gypsum, kaolinite, quartz, and smectite. In addition, we have identified a number of trace metals such as Cd, Cu, Cr, and Zn, that are preferentially concentrated into the finer, inhalable, dust fraction and, thus, could present a health hazard in the urban areas around the basalt mining zone. The implication of this observation is that use of these nanometric-sized particulates as soil fertilizer may present different health challenges to those of conventional fertilizers, inviting future work regarding the relative toxicities of these materials. Our investigation on the particle size distribution, nano-particle mineralogy and chemical composition in

  12. Modelling the chemical evolution of star forming filaments

    Science.gov (United States)

    Seifried, D.; Walch, S.

    2016-05-01

    We present simulations of star forming filaments incorporating - to our knowledge - the largest chemical network used to date on-the-fly in a 3D-MHD simulation. The network contains 37 chemical species and about 300 selected reaction rates. For this we use the newly developed package KROME (Grassi et al. [4]). Our results demonstrate the feasibility of using such a complex chemical network in 3D-MHD simulations on modern supercomputers. We perform simulations with different strengths of the interstellar radiation field and the cosmic ray ionisation rate and find chemical and physical results in accordance with observations and other recent numerical work.

  13. Modelling the chemical evolution of star forming filaments

    CERN Document Server

    Seifried, D

    2015-01-01

    We present simulations of star forming filaments incorporating - to our knowledge - the largest chemical network used to date on-the-fly in a 3D-MHD simulation. The network contains 37 chemical species and about 300 selected reaction rates. For this we use the newly developed package KROME (Grassi et al. 2014). Our results demonstrate the feasibility of using such a complex chemical network in 3D-MHD simulations on modern supercomputers. We perform simulations with different strengths of the interstellar radiation field and the cosmic ray ionisation rate and find chemical and physical results in accordance with observations and other recent numerical work.

  14. In situ chemical sensing for hydrothermal plume mapping and modeling

    Science.gov (United States)

    Fukuba, T.; Kusunoki, T.; Maeda, Y.; Shitashima, K.; Kyo, M.; Fujii, T.; Noguchi, T.; Sunamura, M.

    2012-12-01

    Detection, monitoring, and mapping of biogeochemical anomalies in seawater such as temperature, salinity, turbidity, oxidation-reduction potential, and pH are essential missions to explore undiscovered hydrothermal sites and to understand distribution and behavior of hydrothermal plumes. Utilization of reliable and useful in situ sensors has been widely accepted as a promised approach to realize a spatiotemporally resolved mapping of anomalies without water sampling operations. Due to remarkable progresses of sensor technologies and its relatives, a number of highly miniaturized and robust chemical sensors have been proposed and developed. We have been developed, evaluated, and operated a compact ISFET (Ion-Sensitive Field-Effect Transistor)-based chemical sensors for ocean environmental sensing purposes. An ISFET has advantages against conventional glass-based electrodes on its faster response, robustness, and potential on miniaturization, and thus variety of chemical sensors has been already on the market. In this study, ISFET-based standalone pH sensors with a solid-state Cl-ISE as a reference electrode were mounted on various platforms and operated to monitor the pH anomalies in deep-sea environment at the Kairei, Edmond, and surrounding hydrothermal sites in the southern Central Indian Ridge area during KH10-06 scientific cruise (Nov. 2010), supported by project TAIGA (Trans-crustal Advection and In situ biogeochemical processes of Global sub-seafloor Aquifer). Up to three pH sensors were mounted on a wire-lined CTD/RMS (Rosette Multiple Sampler), dredge sampler, a series of MTD plankton nets, and VMPS (Vertical Multiple-operating Plankton Sampler). A standalone temperature sensor was bundled and operated with the pH sensor when they were mounted on the dredge sampler, MTD plankton nets, and VMPS. An AUV equipped with the pH sensor was also operated for hydrothermal activity survey operations. As a result of Tow-Yo intersect operations of the CTD

  15. Aerosolization, Chemical Characterization, Hygroscopicity and Ice Formation of Marine Biogenic Particles

    Science.gov (United States)

    Alpert, P. A.; Radway, J.; Kilthau, W.; Bothe, D.; Knopf, D. A.; Aller, J. Y.

    2013-12-01

    estimates of marine aerosol production, chemical composition, and hygroscopicity, as well as an accurate physical and chemical representation of ice nucleation by marine biogenic aerosol particles for use in cloud and climate models.

  16. Characterization and intramolecular bonding patterns of busulfan: Experimental and quantum chemical approach

    Science.gov (United States)

    Karthick, T.; Tandon, Poonam; Singh, Swapnil; Agarwal, Parag; Srivastava, Anubha

    2017-02-01

    The investigations of structural conformers, molecular interactions and vibrational characterization of pharmaceutical drug are helpful to understand their behaviour. In the present work, the 2D potential energy surface (PES) scan has been performed on the dihedral angles C6sbnd O4sbnd S1sbnd C5 and C25sbnd S22sbnd O19sbnd C16 to find the stable conformers of busulfan. In order to show the effects of long range interactions, the structures on the global minima of PES scan have been further optimized by B3LYP/6-311 ++G(d,p) method with and without empirical dispersion functional in Gaussian 09W package. The presence of n → σ* and σ → σ* interactions which lead to stability of the molecule have been predicted by natural bond orbital analysis. The strong and weak hydrogen bonds between the functional groups of busulfan were analyzed using quantum topological atoms in molecules analysis. In order to study the long-range forces, such as van der Waals interactions, steric effect in busulfan, the reduced density gradient as well as isosurface defining these interactions has been plotted using Multiwfn software. The spectroscopic characterization on the solid phase of busulfan has been studied by experimental FT-IR and FT-Raman spectra. From the 13C and 1H NMR spectra, the chemical shifts of individual C and H atoms of busulfan have been predicted. The maximum absorption wavelengths corresponding to the electronic transitions between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of busulfan have been found by UV-vis spectrum.

  17. Chemical characterization and infrared spectroscopy of soil organic matter from two southern brazilian soils

    Directory of Open Access Journals (Sweden)

    D. P. Dick

    2003-02-01

    Full Text Available Soil organic matter from the surface horizon of two Brazilian soils (a Latosol and a Chernosol, in bulk samples (in situ SOM and in HF-treated samples (SOM, was characterized by elemental analyses, diffuse reflectance (DRIFT and transmission Fourier transform infrared spectroscopy (T-FTIR. Humic acids (HA, fulvic acids (FA and humin (HU isolated from the SOM were characterized additionally by ultraviolet-visible spectroscopy (UV-VIS. After sample oxidation and alkaline treatment, the DRIFT technique proved to be more informative for the detection of "in situ SOM" and of residual organic matter than T-FTIR. The higher hydrophobicity index (HI and H/C ratio obtained in the Chernosol samples indicate a stronger aliphatic character of the organic matter in this soil than the Latosol. In the latter, a pronounced HI decrease was observed after the removal of humic substances (HS. The weaker aliphatic character, the higher O/C ratio, and the T-FTIR spectrum obtained for the HU fraction in the Latosol suggest the occurrence of surface coordination of carboxylate ions. The Chernosol HU fraction was also oxygenated to a relatively high extent, but presented a stronger hydrophobic character in comparison with the Latosol HU. These differences in the chemical and functional group composition suggest a higher organic matter protection in the Latosol. After the HF treatment, decreases in the FA proportion and the A350/A550 ratio were observed. A possible loss of FA and condensation of organic molecules due to the highly acid medium should not be neglected.

  18. A New Method for Characterizing Single Parametric Model Potential

    Institute of Scientific and Technical Information of China (English)

    P.S. Vyas; P.N. Gajjar; B.Y. Thakore; A.R. Jani

    2008-01-01

    A novel approach of characterizing single parametric model potential is proposed by equating total pair wise force to zero.Our well-established single parametric model potential is characterized using the proposed idea and compared the obtained parameter with parameters computed by previously used approaches.Thus characterized pseudopotential is then tested to compute total energy of alkali metals.The results establish the reliability of proposed idea of making total pair wise force to zero in determining the parameter of the pseudopotential.

  19. A multi-technique chemical characterization of a Stradivari decorated violin top plate

    Science.gov (United States)

    Malagodi, M.; Canevari, C.; Bonizzoni, L.; Galli, A.; Maspero, F.; Martini, M.

    2013-08-01

    This paper focuses on the characterization of the materials of a violin top plate made by Antonio Stradivari (17th century), with different diagnostic techniques and with an integrated and non-destructive analytical methodology to study surface coatings and decorations. The UV-induced visible fluorescence, optical digital microscopy, ED-XRF associated with micro-FTIR spectroscopy analysis, and dendrochronology were performed. The investigations were aimed to identify the presence of original varnish layers and to characterize the composition of the decorations, either the inlaid purflings or the composite false-inlay strip between them. Several results were achieved: (i) evidence of the absence of varnish layers on the surface as a result of extended and inappropriate restoring; (ii) identification of the dye used for the black layers of the purflings; (iii) characterization of the black matrix and the white elements of the decoration. Furthermore, a dendrochronological dating was performed. A copy of the top plate was realized with materials similar to those identified on the Stradivari original; the same analyses performed on the original model were carried out on the same areas of the copy.

  20. Modeling regional secondary organic aerosol using the Master Chemical Mechanism

    Science.gov (United States)

    Li, Jingyi; Cleveland, Meredith; Ziemba, Luke D.; Griffin, Robert J.; Barsanti, Kelley C.; Pankow, James F.; Ying, Qi

    2015-02-01

    A modified near-explicit Master Chemical Mechanism (MCM, version 3.2) with 5727 species and 16,930 reactions and an equilibrium partitioning module was incorporated into the Community Air Quality Model (CMAQ) to predict the regional concentrations of secondary organic aerosol (SOA) from volatile organic compounds (VOCs) in the eastern United States (US). In addition to the semi-volatile SOA from equilibrium partitioning, reactive surface uptake processes were used to simulate SOA formation due to isoprene epoxydiol, glyoxal and methylglyoxal. The CMAQ-MCM-SOA model was applied to simulate SOA formation during a two-week episode from August 28 to September 7, 2006. The southeastern US has the highest SOA, with a maximum episode-averaged concentration of ∼12 μg m-3. Primary organic aerosol (POA) and SOA concentrations predicted by CMAQ-MCM-SOA agree well with AMS-derived hydrocarbon-like organic aerosol (HOA) and oxygenated organic aerosol (OOA) urban concentrations at the Moody Tower at the University of Houston. Predicted molecular properties of SOA (O/C, H/C, N/C and OM/OC ratios) at the site are similar to those reported in other urban areas, and O/C values agree with measured O/C at the same site. Isoprene epoxydiol is predicted to be the largest contributor to total SOA concentration in the southeast US, followed by methylglyoxal and glyoxal. The semi-volatile SOA components are dominated by products from β-caryophyllene oxidation, but the major species and their concentrations are sensitive to errors in saturation vapor pressure estimation. A uniform decrease of saturation vapor pressure by a factor of 100 for all condensable compounds can lead to a 150% increase in total SOA. A sensitivity simulation with UNIFAC-calculated activity coefficients (ignoring phase separation and water molecule partitioning into the organic phase) led to a 10% change in the predicted semi-volatile SOA concentrations.

  1. Hierarchical spatiotemporal matrix models for characterizing invasions.

    Science.gov (United States)

    Hooten, Mevin B; Wikle, Christopher K; Dorazio, Robert M; Royle, J Andrew

    2007-06-01

    The growth and dispersal of biotic organisms is an important subject in ecology. Ecologists are able to accurately describe survival and fecundity in plant and animal populations and have developed quantitative approaches to study the dynamics of dispersal and population size. Of particular interest are the dynamics of invasive species. Such nonindigenous animals and plants can levy significant impacts on native biotic communities. Effective models for relative abundance have been developed; however, a better understanding of the dynamics of actual population size (as opposed to relative abundance) in an invasion would be beneficial to all branches of ecology. In this article, we adopt a hierarchical Bayesian framework for modeling the invasion of such species while addressing the discrete nature of the data and uncertainty associated with the probability of detection. The nonlinear dynamics between discrete time points are intuitively modeled through an embedded deterministic population model with density-dependent growth and dispersal components. Additionally, we illustrate the importance of accommodating spatially varying dispersal rates. The method is applied to the specific case of the Eurasian Collared-Dove, an invasive species at mid-invasion in the United States at the time of this writing.

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

    NARCIS (Netherlands)

    Freidig, Andreas Peter

    2001-01-01

    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 (G

  3. 3 Lectures: "Lagrangian Models", "Numerical Transport Schemes", and "Chemical and Transport Models"

    Science.gov (United States)

    Douglass, A.

    2005-01-01

    The topics for the three lectures for the Canadian Summer School are Lagrangian Models, numerical transport schemes, and chemical and transport models. In the first lecture I will explain the basic components of the Lagrangian model (a trajectory code and a photochemical code), the difficulties in using such a model (initialization) and show some applications in interpretation of aircraft and satellite data. If time permits I will show some results concerning inverse modeling which is being used to evaluate sources of tropospheric pollutants. In the second lecture I will discuss one of the core components of any grid point model, the numerical transport scheme. I will explain the basics of shock capturing schemes, and performance criteria. I will include an example of the importance of horizontal resolution to polar processes. We have learned from NASA's global modeling initiative that horizontal resolution matters for predictions of the future evolution of the ozone hole. The numerical scheme will be evaluated using performance metrics based on satellite observations of long-lived tracers. The final lecture will discuss the evolution of chemical transport models over the last decade. Some of the problems with assimilated winds will be demonstrated, using satellite data to evaluate the simulations.

  4. Chemical Characterization of the Aerosol During the CLAMS Experiment Using Aircraft and Ground Stations

    Science.gov (United States)

    Castanho, A. D.; Martins, J.; Artaxo, P.; Hobbs, P. V.; Remer, L.; Yamasoe, M.; Fattori, A.

    2002-05-01

    During the Chesapeake Lighthouse and Aircraft Measurements for Satellites (CLAMS) Experiment Nuclepore filters were collected in two ground stations and aboard the University of Wasghington's Convair 580 Reserarch Aircraft. The two ground stations were chosen in strategic positions to characterize the chemical composition, the mass concentration, black carbon (BC) content, and the absorption properties of the aerosol particles at the surface level. One of the stations was located at the Cheasapeake lighthouse (25 km from the coast) and the other one was located at the Wallops Island. Aerosol particles where collected in two stages, fine (d2.5um) and coarse mode (2.5characterize the elemental composition, mass concentration, BC content, and absorption properties of the aerosol in the atmospheric column in the CLAMS Experiment area. Some of the filters were also submitted to Scanning Electron Microscopy analysis. The particulate matter mass for all the samples were obtained gravimetrically. The concentration of black carbon in the fine filters was optically determined by a broadband reflectance technique. The spectral (from UV to near IR) reflectance in the fine and coarse mode filter were also obtained with a FieldSpec ASD spectrometer. Aerosol elemental characterization (Na through Pb) was obtained by the PIXE (Particle induced X ray emission) analyses of the nuclepore filters. The sources of the aerosol measured at the ground stations were estimated by principal component analyses mainly in the Wallops Island, where a longer time series was collected. One of the main urban components identified in the aerosol during the experiment was sulfate. Black carbon

  5. Characterization and application of PBA fiber optic chemical film sensor based on fluorescence multiple quenching

    Institute of Scientific and Technical Information of China (English)

    陈坚; 李伟; 阎超; 袁立懋; 郭炬亮; 周新继

    1997-01-01

    The three types of structure of the pyrenebutyric acid of fiber optic chemical film sensor were stud-ied by fluorescence multiple quenching. They are, for different test samples and purposes, respectively general, three-way and combined. A tri-cup method was designed to demonstrate the multiple quenching of response mechanism, and a relationship formula of mathematical approach was established. The response mechanism was shown to include the dynamic quenching , inner-filter effects and/or resonance energy transfer. To show the response characterization in a series of organic and inorganic quenchers, a new concept of apparent quenching coefficient Kq was advanced. This kind of sensor has been used in continuous and in situ monitoring of the dissolution rate of drug tablets, on line and in situ monitoring of some organic therapeutic drugs in biological fluid and Cr( VI ) in industrial waste water. The measured data were examined and compared with HPLC or HPTLCS. Test results show that the sensors and appa

  6. Chemical vapor transport and characterization of MnBi2Se4

    Science.gov (United States)

    Nowka, Christian; Gellesch, Markus; Enrique Hamann Borrero, Jorge; Partzsch, Sven; Wuttke, Christoph; Steckel, Frank; Hess, Christian; Wolter, Anja U. B.; Teresa Corredor Bohorquez, Laura; Büchner, Bernd; Hampel, Silke

    2017-02-01

    Layered metal chalcogenides such as MnBi2Se4 are interesting candidates for a wide field of applications such as for thermo- and photoelectrics. High-quality single crystals are necessary in order to investigate their properties which can be prepared by chemical vapor transport (CVT). The CVT of MnBi2Se4 has not been investigated until this point and is subject of the presented paper. We obtained needle-like MnBi2Se4 single crystals with a length up to 15 mm. The magnetic characterization has shown an antiferromagnetic transition around 14 K. Additionally, electrical transport described MnBi2Se4 as a narrow band-gap semiconductor (EGap=0.15 eV). Thermodynamic data for MnBi2Se4 at room temperature were determined to H ° = - 305 KJ ·mol-1 , S=321 J K-1·mol-1 and Cp = 167.568 + 25.979 ·10-3 · TJ ·K-1 ·mol-1 , respectively. Our results on CVT-grown single crystals confirm reported data from literature and complete the data set for MnBi2Se4.

  7. Copper Nanoparticles Mediated by Chitosan: Synthesis and Characterization via Chemical Methods

    Directory of Open Access Journals (Sweden)

    Muhammad Sani Usman

    2012-12-01

    Full Text Available Herein we report a synthesis of copper nanoparticles (Cu-NPs in chitosan (Cts media via a chemical reaction method. The nanoparticles were synthesized in an aqueous solution in the presence of Cts as stabilizer and CuSO4·5H2O precursor. The synthesis proceeded with addition of NaOH as pH moderator, ascorbic acid as antioxidant and hydrazine as the reducing agent. The characterization of the prepared NPs was done using ultraviolet-visible spectroscopy, which showed a 593 nm copper band. The Field Emission Scanning Electron Microscope (FESEM images were also observed, and found to be in agreement with the UV-Vis result, confirming the formation of metallic Cu-NPs. The mean size of the Cu-NPs was estimated to be in the range of 35–75 nm using X-ray diffraction. XRD was also used in analysis of the crystal structure of the NPs. The interaction between the chitosan and the synthesized NPs was studied using Fourier transform infrared (FT-IR spectroscopy, which showed the capping of the NPs by Cts.

  8. Characterization of citrate capped gold nanoparticle-quercetin complex: Experimental and quantum chemical approach

    Science.gov (United States)

    Pal, Rajat; Panigrahi, Swati; Bhattacharyya, Dhananjay; Chakraborti, Abhay Sankar

    2013-08-01

    Quercetin and several other bioflavonoids possess antioxidant property. These biomolecules can reduce the diabetic complications, but metabolize very easily in the body. Nanoparticle-mediated delivery of a flavonoid may further increase its efficacy. Gold nanoparticle is used by different groups as vehicle for drug delivery, as it is least toxic to human body. Prior to search for the enhanced efficacy, the gold nanoparticle-flavonoid complex should be prepared and well characterized. In this article, we report the interaction of gold nanoparticle with quercetin. The interaction is confirmed by different biophysical techniques, such as Scanning Electron Microscope (SEM), Circular Dichroism (CD), Fourier-Transform InfraRed (FT-IR) spectroscopy and Thermal Gravimetric Analysis (TGA) and cross checked by quantum chemical calculations. These studies indicate that gold clusters are covered by citrate groups, which are hydrogen bonded to the quercetin molecules in the complex. We have also provided evidences how capping is important in stabilizing the gold nanoparticle and further enhances its interaction with other molecules, such as drugs. Our finding also suggests that gold nanoparticle-quercetin complex can pass through the membranes of human red blood cells.

  9. Physico-chemical and structural characterization of mucilage isolated from seeds of Diospyros melonoxylon Roxb.

    Directory of Open Access Journals (Sweden)

    Sudarshan Singh

    2014-12-01

    Full Text Available Mucilage was isolated from the seeds of Diospyros melonoxylonRoxb., a plant growing naturally in the forests of India. Various physico-chemical methods like particle analysis, scanning electron microscopy, differential scanning calorimetry, differential thermal analysis, thermogravimetry analysis, molecular weight by gel permeation chromatography, rheometry, elemental analysis, x-ray diffraction spectrometry, zeta potential, fourier transform infrared spectroscopy, 1D(1H and 13C (NMR have been employed to characterize this gum in the present study. Particle analyses suggest that mucilage had particle size in nanometer. SEM analysis suggested that the mucilage had irregular particle size. The glass transition temperature of the gum observed was 78 °C and 74 °C by DSC and DTA respectively. The Thermogravimetry analysis suggested that mucilage had good thermal stability with two stage decomposition. The molecular weight of mucilage was determined to be 8760, by gel permeation chromatography, while the viscosity of mucilage was observed to be 219.1 cP. The XRD pattern of the mucilage indicated a complete amorphous nature. Elemental analysis of the gum revealed specific contents of carbon, hydrogen, nitrogen and sulfur. The major functional groups identified from FT-IR spectrum include 3441 cm-1 (-OH, 1632 cm-1 (-COO-, 1414 cm-1 (-COO- and 1219 cm-1 (-CH3CO. Analysis of mucilage by paper chromatography and 1D NMR indicated the presence of sugars.

  10. New Inorganic-organic Hybrid Tetravanadate:Preparation, Characterization and Application in Chemically Modified Electrode

    Institute of Scientific and Technical Information of China (English)

    SUN Ying-hua; LI Xiao-ping; MEI Ze-min; ZHU Yu; NIU Li

    2011-01-01

    A new inorganic-organic hybrid tetravanadate [Co(2,2'-bpy)3]2V4O12.llH2O(l) has been prepared and characterized. X-Ray diffraction study reveals that compound 1 contains classical cluster anions [V4O12]4-, coordi nated cations [Co(2,2'-bpy)3]2+ and eleven water molecules, in which an interesting decamer water cluster is formed.The hybrid nanoparticles were firstly used as a bulk-modifier to fabricate a chemically modified paste electrode (1-CPE). The electrochemical behavior and electrocatalysis of 1-CPE have been studied in detail. The results indicate that 1-CPE has a good electrocatalytic activity toward the reduction of bromate in a 0.5 mol/L H2SO4 aqueous solu tion. I-CPE shows remarkable stability that be ascribed to the hydrogen bonding interactions between V4O12 cluster and water cluster, which are very important for practical application in electrode modification.

  11. Hydraulic Behavior and Chemical Characterization of Lapilli as Material for Natural Filtering of Slurry

    Directory of Open Access Journals (Sweden)

    Nereida Falcón-Cardona

    2015-06-01

    Full Text Available Livestock effluents are a beneficial nutrient supply for crops, whereby their use is critical to ensure the sustainability of the farms global management. However, they can cause serious ecological problems if misused, polluting soils and groundwater. Combining “soft technology” and local materials is a low cost solution in terms of finance and energy. The REAGUA project (REuso AGUA, Water reuse in Spanish analyzes the possibility of using “picon” (lapilli as a material for the treatment of liquid manure from ruminants, for later use in subsurface drip irrigation system to produce forage and biofuels, in which the soil acts as a subsequent advanced treatment. A three-phase system, in which the effluent was poured with a vertical subsurface flow in an unsaturated medium, is designed. In order to determine the management conditions that optimize the filter, it was necessary to characterize the hydraulic behavior of lapilli and its ability to remove substances. Using three lapilli-filled columns, unsaturated flux, and a ruminant effluent, the reduction of chemical oxygen demand (COD, biochemical oxygen demand after 5 days (BOD5 and ammonia, phosphorus and suspension solids (SS obtained was over 80%, 90%, and 95% respectively, assumable values for irrigation.

  12. Chemical vapor deposition fabrication and characterization of silica-coated carbon fiber ultramicroelectrodes.

    Science.gov (United States)

    Zhao, G; Giolando, D M; Kirchhoff, J R

    1995-08-01

    Carbon fiber disk ultramicroelectrodes (UMEs) with well-defined geometries were prepared by chemical vapor deposition techniques. Transparent silica films with thicknesses from 1 to 600 microns were deposited on the cylindrical length of 5 and 10 microns carbon fibers from a SiCl4, H2, and O2 ternary precursor system at 850-1150 degrees C or sequential deposition from Si(OEt)4 as a single source precursor at 700 degrees C followed by the SiCl4, H2, and O2 precursor system. Film thickness, film adhesion to the fiber substrate, and the overall dimensions of the silica-coated carbon fiber were studied and found to be a function of the precursor system, precursor concentrations, fiber diameter, deposition time, and fiber temperature. The silica films were found to be free of microcracks and characterized by a quality seal between the carbon fiber and the coating. As a result, the silica-coated disk UME exhibits an excellent electrochemical response without the need to use an epoxy sealant at the electrode tip. Furthermore, the deposition of hard and inert ceramic materials imparts durability to fragile carbon fibers and facilitates the handling of UMEs in microenvironments. Finally, the advantage of concentric deposition about the fibers to produce a disk UME in the center of an insulating plane was used to examine the effect of the thickness of the insulating coating on the limiting current response.

  13. Development, chemical and sensory characterization of semi skim yogurt added with whey protein concentrate

    Directory of Open Access Journals (Sweden)

    Andressa Regina Antunes

    2015-04-01

    Full Text Available The aim of this work was to develop, to perform the chemical characterization and verify the acceptability of a semi skim yogurt added with whey protein concentrate (WPC 35 %, and compare it to traditional yogurt, without adding any protein source. For this, two formulations were prepared: 1- traditional semi skim and 2: semi skim added with WPC 35 %, with subsequent evaluation of physicochemical characteristics of acidity, pH and viscosity, as well as the compositional analysis of the levels of humidity, full solids, ash, protein, fat and carbohydrates for both formulations. The sensory analysis was performed with 80 untrained tasters, which was based on parameters of appearance, taste, flavor and consistency. The appearance and consistency parameters showed a significant difference between received grades, and the yogurt added with WPC 35 % the most preferred these aspects, as well as the formulation with the highest widespread acceptance among testers. The results indicate that the use of WPC 35 % in foods is a promising alternative, considering the overall acceptance obtained, the protein content beneficial to the consumers health, the improvement of technological properties provided to food coupled to the extent which it is produced, low cost and reducing the damage caused to the environment. 

  14. Effect of the Titanium Nanoparticle on the Quantum Chemical Characterization of the Liquid Sodium Nanofluid.

    Science.gov (United States)

    Suzuki, Ai; Bonnaud, Patrick; Williams, Mark C; Selvam, Parasuraman; Aoki, Nobutoshi; Miyano, Masayuki; Miyamoto, Akira; Saito, Jun-ichi; Ara, Kuniaki

    2016-04-14

    Suspension state of a titanium nanoparticle in the liquid sodium was quantum chemically characterized by comparing physical characteristics, viz., electronic state, viscosity, and surface tension, with those of liquid sodium. The exterior titanium atoms on the topmost facet of the nanoparticle were found to constitute a stable Na-Ti layer, and the Brownian motion of a titanium nanoparticle could be seen in tandem with the surrounding sodium atoms. An electrochemical gradient due to the differences in electronegativity of both titanium and sodium causes electron flow from liquid sodium atoms to a titanium nanoparticle, Ti + Na → Ti(δ-) + Na(δ+), making the exothermic reaction possible. In other words, the titanium nanoparticle takes a role as electron-reservoir by withdrawing free electrons from sodium atoms and makes liquid sodium electropositive. The remaining electrons in the liquid sodium still make Na-Na bonds and become more stabilized. With increasing size of the titanium nanoparticle, the deeper electrostatic potential, the steeper electric field, and the larger Debye atmosphere are created in the electric double layer shell. Owing to electropositive sodium-to-sodium electrostatic repulsion between the external shells, naked titanium nanoparticles cannot approach each other, thus preventing the agglomeration.

  15. Rock inhabiting potassium solubilizing bacteria from Kerala, India: characterization and possibility in chemical K fertilizer substitution.

    Science.gov (United States)

    Anjanadevi, Indira Parameswaran; John, Neetha Soma; John, Kuzhivilayil Susan; Jeeva, Muthulekshmi Lajapathy; Misra, Raj Shekhar

    2016-01-01

    The role of rock inhabiting bacteria in potassium (K) solubilization from feldspar and their application in crop nutrition through substitution of fertilizer K was explored through the isolation of 36 different bacteria from rocks of a major hill station at Ponmudi in Thiruvananthapuram, Kerala, India. A comprehensive characterization of K solubilization from feldspar was achieved with these isolates which indicated that the K solubilizing efficiency increases with decrease in pH and increase in viscosity and viable cell count. Based on the level of K solubilization, two potent isolates were selected and identified as Bacillus subtilis ANctcri3 and Bacillus megaterium ANctcri7. Exopolysaccharide production, scanning electron microscopic and fourier transform infrared spectroscopic studies with these efficient strains conclusively depicted the role of low pH, increase in viscosity, and bacterial attachment in K solubilization. They were also found to be efficient in phosphorus (P) solubilization, indole acetic acid production as well as tolerant to wide range of physiological conditions. Moreover, the applicability of K containing rock powder as a carrier for K solubilizing bacteria was demonstrated. A field level evaluation on the yield of a high K demanding tuberous vegetable crop, elephant foot yam (Amorphophallus paeoniifolius (dennst.) nicolson) established the possibility of substituting chemical K fertilizer with these biofertilizer candidates successfully.

  16. Preliminary studies on the chemical characterization and antioxidant properties of acidic polysaccharides from Sargassum fusiforme

    Institute of Scientific and Technical Information of China (English)

    Jing ZHOU; Nan HU; Ya-lin WU; Yuan-jiang PAN; Cui-rong SUN

    2008-01-01

    In order to investigate the antioxidant properties of the polysaccharides from the brown alga Sargassum fusiforme, the crude polysaccharides from S.fusiforme (SFPS) were extracted in hot water, and the lipid peroxidation inhibition assay exhibited that SFPS possessed a potential antioxidant activity. Hence, two purely polymeric fractions, SFPS-1 and SFPS-2 were isolated by the column of DEAE (2-diethylaminoethanol)-Sepharose Fast Flow, with their molecular weights of 51.4 and 30.3 kDa determined by high performance gel permeation chromatography (HPGPC). They were preliminarily characterized using chemical analysis in combination of infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies and found to contain large amounts of uronic acids and β-glycosidical linkages. The antioxidant activities of these two SFPS fractions were evaluated using superoxide and hydroxyl radical-scavenging assays. The results show that the antioxidant ability of SFPS-2 was higher than that of SFPS-1, probably correlating with the molecular weight and uronic acid content.

  17. The double sub-giant branch of NGC 6656 (M22): a chemical characterization

    CERN Document Server

    Marino, A F; Sneden, C; Bergemann, M; Kraft, R P; Wallerstein, G; Cassisi, S; Aparicio, A; Asplund, M; Bedin, R L; Hilker, M; Lind, K; Momany, Y; Piotto, G; Roederer, I U; Stetson, P B; Zoccali, M

    2012-01-01

    We present an abundance analysis of 101 subgiant branch (SGB) stars in the globular cluster M22. Using low resolution FLAMES/GIRAFFE spectra we have determined abundances of the neutron-capture strontium and barium and the light element carbon. With these data we explore relationships between the observed SGB photometric split in this cluster and two stellar groups characterized by different contents of iron, slow neutron-capture process (s-process) elements, and the alpha element calcium, that we previously discovered in M22’s red-giant stars. We show that the SGB stars correlate in chemical composition and color-magnitude diagram position: the stars with higher metallicity and relative s-process abundances define a fainter SGB, while stars with lower metallicity and s-process content reside on a relatively brighter SGB. This result has implications for the relative ages of the two stellar groups of M22. In particular, it is inconsistent with a large spread in ages of the two SGBs. By accounting for the...

  18. Chemical characterization of Lippia alba essential oil: an alternative to control green molds

    Directory of Open Access Journals (Sweden)

    Jasmina Glamočlija

    2011-12-01

    Full Text Available The essential oil of Lippia alba is reported as an antifungal against human pathogenic microorganisms but few articles report its use as an alternative to synthetic fungicides on green mould control. The objective of this study was to determine chemical characteristics of L. alba essential oil and its antifungal activity against green molds as an alternative to synthetic fungicides. Essential oil was extracted by Clevenger hydrodistillation, characterized by GC-MS analysis, and the structure of the main compounds confirmed by ¹H and 13C-NMR spectroscopy. Microdilution assays evaluated the essential oil minimum inhibitory concentration (MIC and minimum fungicidal concentration (MFC. Commercial fungicides Ketoconazole and Bifonazole were used as control. Essential oil yield is of 0.15% and the major components are neral (33.32% and geranial (50.94%. The L. alba essential oil has MIC of 0.300-1.250 mg/mL and MFC of 0.600-1.250 mg/mL. Ketoconazole and Bifonazole show MIC ranging from 0.025-0.500 to 0.100-0.200 mg/mL, and MFC ranging from 0.250-0.100 to 0.200-0.250 mg/mL, respectively. L. alba essential oil is classified as citral type and the results indicate that it is a potential alternative to synthetic fungicides.

  19. Physico-chemical and radioactive characterization of TiO2 undissolved mud for its valorization.

    Science.gov (United States)

    Gázquez, M J; Mantero, J; Bolívar, J P; García-Tenorio, R; Vaca, F; Lozano, R L

    2011-07-15

    In order to find a potential valorization of a waste generated in the industrial process devoted to the production of TiO(2) pigments, and as an essential and basic step, this waste must firstly be physically and chemically characterized. Moreover, the content of radioactivity is taken in to account due to it comes from a NORM (Naturally Occurring Radioactive Material) industry. With this end, microscopic studies were performed by applying scanning electron microscopy with X-ray microanalysis (SEM-XRMA), while the mineralogical compositions were carried out by means of the X-ray diffraction (XRD) technique. The concentrations of its major elements were determined by X-ray fluorescence (XRF), while heavy metals and other trace elements were ascertained through Inductively Coupled Plasma Mass Spectrometry (ICP-MS). The results obtained for this waste have revealed several lines of research into potential applications. Firstly, with the refractory properties of mineral phases observed leading to a possible use in the ceramics industry or in thermal isolators. And secondly, attending to the characteristic particle-size spectra can be used as an additive in the manufacture of cement and finally, its high concentration of titanium may be used as a bactericide in brick production.

  20. Preparation and characterization of boron nitride coatings on carbon fibers from borazine by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Li Junsheng, E-mail: charlesljs@163.com [State Key Laboratory of Advanced Ceramic Fibers and Composites, College of Aerospace and Materials Engineering, National University of Defense Technology, Changsha, 410073 (China); Zhang Changrui; Li Bin [State Key Laboratory of Advanced Ceramic Fibers and Composites, College of Aerospace and Materials Engineering, National University of Defense Technology, Changsha, 410073 (China)

    2011-06-15

    Boron nitride (BN) coatings were deposited on carbon fibers by chemical vapor deposition (CVD) using borazine as single source precursor. The deposited coatings were characterized by scanning electron microscopy (SEM), Auger electron spectroscopy (AES), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy. The effect of temperatures on growth kinetics, morphology, composition and structure of the coatings was investigated. In the low temperature range of 900 deg. C-1000 deg. C, the growth rate increased with increasing temperature complying with Arrhenius law, and an apparent active energy of 72 kJ/mol was calculated. The coating surface was smooth and compact, and the coatings uniformly deposited on individual fibers of carbon fiber bundles. The growth was controlled by surface reaction. At 1000 deg. C, the deposition rate reached a maximum (2.5 {mu}m/h). At the same time, the limiting step of the growth translated to be mass-transportation. Above 1100 deg. C, the growth rate decreased drastically due to the occurrence of gas-phase nucleation. Moreover, the coating surface became loose and rough. Composition and structure examinations revealed that stoichiometric BN coatings with turbostratic structure were obtained below 1000 deg. C, while hexagonal BN coatings were deposited above 1100 deg. C. A penetration of carbon element from the fibers to the coatings was observed.

  1. Chemical Changes of Raw Materials and Manufactured Binderless Boards during Hot Pressing: Lignin Isolation and Characterization

    Directory of Open Access Journals (Sweden)

    Yong-Chang Sun

    2014-01-01

    Full Text Available Thermomechanical pulp (TMP is used for fiber production in binderless boards industries. Milled wood lignin (MWL and enzymatic mild acidolysis lignin (EMAL isolated from raw material and from binderless boards (BB were comparatively analyzed to investigate the effects of chemical changes on the bonding performance in BB. The results showed that acid-insoluble lignin of the BB were increased during the sodium silicate solution pretreatment after hot-pressing. The lignin fractions obtained were characterized by gel permeation chromatography (GPC, Fourier transform infrared (FT-IR spectroscopy, and 1H-13C correlation heteronuclear single-quantum coherence (HSQC nuclear magnetic resonance (NMR spectroscopy. Results showed that 31.1% of EMAL (based on Klason lignin with low molecular weight (Mw=1630 g/mol was isolated from the BB. The increased total phenolic OH groups (3.97 mmol/g of EMAL from sodium silicate solution pretreated BB indicated that there was degradation of lignin and cleavage of lignin-carbohydrate linkages during hot-pressing. In addition, the content of β-O-4' aryl ether linkages of EMAL from the BB increased to 69.2%, which was higher than that of the untreated sample (60.1%. It was found that S units (syringyl-like lignin structures were preferentially condensed by hot pressing over G (guaiacyl-like lignin structures units, and the S/G ratio increased after the hot-pressing process.

  2. Synthesis and Characterization of Cadmium Sulfide Nanoparticles by Chemical Precipitation Method.

    Science.gov (United States)

    Devi, R Aruna; Latha, M; Velumani, S; Oza, Goldie; Reyes-Figueroa, P; Rohini, M; Becerril-Juarez, I G; Lee, Jae-Hyeong; Yi, Junsin

    2015-11-01

    Cadmium sulfide (CdS) nanoparticles were synthesized by chemical precipitation method using cadmium chloride (CdCl2), sodium sulfide (Na2S) and water as a solvent by varying temperatures from 20-80 degrees C. The nanoparticles were characterized by X-ray diffraction (XRD), Raman spectroscopy, field emission scanning electron microscopy (FE-SEM), energy dispersive spectroscopy (EDS), High-resolution transmission electron microscopy (HR-TEM) and UV-Visible spectroscopy. XRD pattern revealed cubic crystal structure for all the synthesized CdS nanoparticles. Raman spectra showed first and second order longitudinal optical (LO) phonon vibrational modes of CdS. The size of CdS nanoparticles was found to be in the range of 15-80 nm by FE-SEM analysis, in all cases. The atomic percentage of cadmium and sulfur was confirmed to be 1:1 from EDS analysis. TEM micrograph depicts the spherical shape of the particles and the size is in the range of 15-85 nm while HR-TEM images of CdS nanoparticles exhibit well-resolved lattice fringes of the cubic structure of CdS. The optical properties of CdS were examined by UV-Visible spectroscopy which showed variation in absorption band from 460-480 nm. The band gap was calculated from the absorption edge and found to be in the range of 3.2-3.5 eV which is greater than the bulk CdS.

  3. Physico-chemical characterization and biological evaluation of two fibroin materials.

    Science.gov (United States)

    Motta, Antonella; Segnana, Paola; Verin, Lucia; La Monica, Silvia; Fumarola, Claudia; Bucci, Giovanna; Gussago, Francesca; Cantoni, Anna Maria; Ampollini, Luca; Migliaresi, Claudio

    2014-11-01

    Silk fibroin fibres from two different sources, Bombyx mori pure-breed silkworms and polyhybrid cross-bred silkworm cocoons, were treated with formic acid under planar stirring conditions to prepare non-woven nets. The treatment partially dissolved the fibres, which bound together and formed a non-woven micrometric net with fibres coated by a thin layer of low molecular weight fibroin matrix. The starting fibres, net materials and fibroin coating layer were characterized in terms of amino acid composition, molecular weight and calorimetric properties. In vitro cell culture tests with rat fibroblasts were performed to investigate cell proliferation, morphology and spreading. Moreover, host-rat fibroblasts were preseeded on the afore-mentioned nets and implanted in the thorax of rats for histological analysis. In spite of the chemical differences between the two starting fibroins, the response of the said materials in vitro and in vivo were very similar. These results suggest that the outcome is likely correlated with the modification of the processing technique; that during the formation of the net, a thin gel layer of similar amino acid composition was formed on the fibroin fibres.

  4. Purification and chemical and biological characterizations of seven toxins from the Mexican scorpion, Centruroides suffusus suffusus.

    Science.gov (United States)

    Martin, M F; Garcia y Perez, L G; el Ayeb, M; Kopeyan, C; Bechis, G; Jover, E; Rochat, H

    1987-04-05

    Seven polypeptides highly toxic to mice were isolated from the venom of the scorpion, Centruroides suffusus suffusus (Css), and their chemical and toxic properties were characterized. It was shown that the most active toxins by intracerebroventricular injection are less active when injected subcutaneously. The complete amino acid sequence (66 residues) of toxin II (Css II) has been determined. The C-terminal end is amidated as found for most other scorpion toxins. Css II is a beta-type toxin, previously used to define the binding site for activation of the sodium channel. Using rat brain synaptosomes, we demonstrated that all Css toxins compete with 125I-Css II to bind to site 4 and should be considered as beta-scorpion toxins. Specific binding parameters for Css VI, one of the most active toxins, were determined: KD = 100 pM; capacity in binding sites, 2.2 pmol of toxin/mg of synaptosomal protein. Css VI was shown to inhibit gamma-aminobutyric acid uptake by synaptosomes: K 0.5 = 100 pM, which agrees with its KD. Competition experiments between the seven Css toxins and 125I-Css II for antiserum raised against Css II demonstrated that all these toxins have common antigenic properties.

  5. Octafluorodirhenate(III) Revisited: Solid-State Preparation, Characterization, and Multiconfigurational Quantum Chemical Calculations.

    Science.gov (United States)

    Mariappan Balasekaran, Samundeeswari; Todorova, Tanya K; Pham, Chien Thang; Hartmann, Thomas; Abram, Ulrich; Sattelberger, Alfred P; Poineau, Frederic

    2016-06-01

    A simple method for the high-yield preparation of (NH4)2[Re2F8]·2H2O has been developed that involves the reaction of (n-Bu4N)2[Re2Cl8] with molten ammonium bifluoride (NH4HF2). Using this method, the new salt [NH4]2[Re2F8]·2H2O was prepared in ∼90% yield. The product was characterized in solution by ultraviolet-visible light (UV-vis) and (19)F nuclear magnetic resonance ((19)F NMR) spectroscopies and in the solid-state by elemental analysis, powder X-ray diffraction (XRD), and infrared (IR) spectroscopy. Multiconfigurational CASSCF/CASPT2 quantum chemical calculations were performed to investigate the molecular and electronic structure, as well as the electronic absorption spectrum of the [Re2F8](2-) anion. The metal-metal bonding in the Re2(6+) unit was quantified in terms of effective bond order (EBO) and compared to that of its [Re2Cl8](2-) and [Re2Br8](2-) analogues.

  6. Functionalized tellurols: synthesis, spectroscopic characterization by photoelectron spectroscopy, and quantum chemical study.

    Science.gov (United States)

    Khater, Brahim; Guillemin, Jean-Claude; Bajor, Gábor; Veszprémi, Tamás

    2008-03-03

    Ethene-, cyclopropane-, 3-butene-, and cyclopropanemethanetellurol have been synthesized by reaction of tributyltin hydride with the corresponding ditellurides and characterized by 1H, 13C, and 125Te NMR spectroscopy and high-resolution mass spectrometry. The tellurols of this series, with a gradually increasing distance between the tellurium atom and the unsaturated group, have been studied by photoelectron spectroscopy and quantum chemical calculations. Two stable conformations of ethenetellurol and cyclopropanetellurol, five of allyltellurol, and four of cyclopropanemethanetellurol were found. In the photoelectron spectrum of vinyltellurol, the huge split between the first two bands indicates a direct interaction between the tellurium lone electron pair and the double bond. In the allyl derivative, a hyperconjugation effect was found for the most stable conformers. In contrast to the vinyl compounds, no direct interaction between the lone electron pair of X (X = O, S, Se, and Te) and the three-membered ring could be observed in the cyclopropyl derivatives. A hyperconjugation-like effect, which is independent of the relative orientation of the X-H group, is found to increase from S to Te. Thus, the type and extent of the interaction between the TeH group and an unsaturated or cyclopropyl moiety are clarified while the first comparison of interactions between the nonradioactive unsaturated chalcogen derivatives is performed.

  7. Chemical and electronic characterization of cobalt in Lanthanumperovskites. Effects of Strontium substitution

    Energy Technology Data Exchange (ETDEWEB)

    Hueso, Jose L.; Holgado, Juan P.; Pereniguez, Rosa; Mun, Simon; Salmeron, Miquel; Caballero, Alfonso

    2009-02-06

    Two different cobaltites, LaCoO{sub 3} and La{sub 0.5}Sr{sub 0.5}CoO{sub 3-{delta}}, have been prepared and characterized by means of high energy Co K-edge and low energy O K-edge X-ray absorption spectroscopy (XAS). The partial substitution of La(III) by Sr(II) species induces important changes in the reactivity and electronic state of the perovskite, while little or no changes can be detected in the formal oxidation state of cobalt atoms. The presence of strontium cations induces two main effects in the chemical and electronic behavior of the perovskite. The charge balance with Sr(II) species is reached by the formation of oxygen vacancies throughout the network, which increases the reactivity of the perovskite, now more reducible than the original LaCoO{sub 3} perovskite. O K-edge XAS experiments indicate that the Sr(II) species cause d electrons of cobalt cations to change from low to high spin configuration. Our data allow us to propose that this change in spin multiplicity is induced by the bigger size of Sr(II) cations, which aligns the Co-O-Co atoms, and favors the overlapping of {pi}-symmetry cobalt and oxygen orbitals, reducing the splitting energy of e{sub g} and t{sub 2g} levels.

  8. Synthesis and Characterization of Vanadium Doped Zinc Oxide Thick Film for Chemical Sensor Application

    Directory of Open Access Journals (Sweden)

    Rayees Ahmad Zargar

    2015-01-01

    Full Text Available Zinc oxide and vanadium pentoxide nanoparticles derived by chemical coprecipitation route were used to cast Zn0.96V0.04O thick film by screen printing method. The structural, morphological, optical, and electrical properties of the film were characterized by powder XRD, SEM, Raman, UV-VIS, and DC conductivity techniques. XRD pattern, SEM image, and Raman spectrum of the film confirm the single phase formation of Wurtzite structure with preferential orientation along [101] plane, minor variation in lattice parameters, and vanadium ions substitution at zinc sites. Zn0.96V0.04O pellet has been used for sensing ammonia vapor concentrations in 20–50°C temperature range which exhibits maximum responsiveness and sensitivity at 30°C. The minor variations in resistance are observed with ammonia vapor concentration. The adsorption of ammonia vapors through weak hydrogen bonding and its insertion into lattice by nitrogen lone pairs donation at vacant/defect sites in lattice caused by vanadium doping are considered to explain gas sensing mechanism.

  9. Poly Meta-Aminophenol: Chemical Synthesis, Characterization and Ac Impedance Study

    Directory of Open Access Journals (Sweden)

    Thenmozhi Gopalasamy

    2014-01-01

    Full Text Available The present work is an investigation of AC impedance behaviour of poly(meta-aminophenol. The polymer was prepared by oxidative chemical polymerization of meta-aminophenol in aqueous HCl using ammonium persulfate as an oxidant at 0–3°C. The synthesized polymer was characterized by GPC, Elemental analysis, UV-VIS-NIR, FT-IR, 1H NMR, XRD, SEM, and TGA-DTA. The AC conductivity and dielectric response were measured at a temperature range from 303 to 383 K in the frequency range of 20 Hz to 106 Hz. The AC conductivity data could be described by the relation σacω=AωS, where the parameter “S” and Rb values decrease in the entire range of study and hence follow Correlated Barrier Hopping conduction mechanism. Both dielectric constant and dielectric loss increase with the decrease of frequency exhibiting strong interfacial polarization at low frequency and the dissipation factor also decreases with frequency. Complex electric modulus and dissipation factor exhibit two relaxation peaks, indicating two-phase structure as indicated by a bimodal distribution of relaxation process. The activation energies corresponding to these two relaxation processes were found to be 0.07 and 0.1 eV.

  10. Development of complementary HPLC-DAD/APCI MS methods for chemical characterization of pharmaceutical packaging materials.

    Science.gov (United States)

    Petruševski, V; Jolevska, S T; Ribarska, J T; Chachorovska, M; Petkovska, A; Ugarković, S

    2016-05-30

    The chemical characterization of plastics for pharmaceutical packaging has been subject to ever increasing regulatory scrutiny, the reasons for which being: a) plastic additives and degradation products can be extremely hazardous to the patients' health (especially patients on chronic therapy) and b) they offer no therapeutic or formulatory benefit whatsoever. The last decade has seen the issuing of several books, monographs and guidelines dealing with extractables and leachables, however the amount of scientific work done so far is still fairly small (the majority of it performed by only a few research groups), with only a small number of methods published in the literature. This work focuses on developing a set of two complementary HPLC-DAD/APCI MS methods for simultaneous separation, detection, identification and quantification of a wide variety of packaging additives and degradants, the second method specifically targeting a group of compounds known as polymeric hindered amine light stabilizers (HALS), which are known to be notoriously difficult to separate and analyze with standard analytical techniques. The methods are capable of detecting plastic additives present in low ppb concentrations, from samples extracted in solvents with various polarities and pH values. Both methods were developed and optimized using system suitability mixtures comprised of 9 additives commonly encountered in plastic materials, and their practical applicability tested on a variety of extracts from low-density polyethylene (LDPE) and polypropylene (PP), where several additives were successfully separated, detected and identified.

  11. Preparation and chemical characterization of neodymium-doped molybdenum oxide films grown using spray pyrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Alfonso, J. E. [Universidad Nacional de Colombia, Departamento de Fisica, Grupo de Ciencia Materiales y Superficies, AA 5997 Bogota DC (Colombia); Moreno, L. C., E-mail: jealfonsoo@unal.edu.co [Universidad Nacional de Colombia, Departamento de Quimica, AA 5997 Bogota DC (Colombia)

    2014-07-01

    We studied the crystalline, morphology, and surface composition of Nd-doped molybdenum oxide films grown on glass slides through spray pyrolysis. After fabrication, the films were subjected to thermal treatment in oxygen for periods ranging from 2 to 20 hours. The films were structurally characterized though X-ray diffraction (XRD), their bulk chemical composition was determined using Energy-Dispersive X-ray analysis (EDX), and their surface composition was determined using X-ray Photoelectron Spectroscopy (XP S). The XRD results show that the films obtained from different dissolution volumes and at substrate temperature of 300 grades C exhibit the characteristics of the oxygen-deficient molybdenum trioxide Mo{sub 9}O{sub 26} phase. The films subjected to different thermal treatments exhibit a mixture of Mo{sub 9}O{sub 26} and Mo{sub 17}O{sub 47} phases. EDX study shows the energy belonging to the L line of Nd. Finally, films doped with Nd and subjected to a thermal treatment of 20 h were analyzed through XP S, showing the binding energies at the crystalline lattice correspond to Nd{sub 2} (MoO{sub 4}){sub 3} and Nd{sub 2}Mo{sub 2}O{sub 7}. (Author)

  12. Chemical characterization of Lippia alba essential oil: an alternative to control green molds.

    Science.gov (United States)

    Glamočlija, Jasmina; Soković, Marina; Tešević, Vele; Linde, Giani Andrea; Colauto, Nelson Barros

    2011-10-01

    The essential oil of Lippia alba is reported as an antifungal against human pathogenic microorganisms but few articles report its use as an alternative to synthetic fungicides on green mould control. The objective of this study was to determine chemical characteristics of L. alba essential oil and its antifungal activity against green molds as an alternative to synthetic fungicides. Essential oil was extracted by Clevenger hydrodistillation, characterized by GC-MS analysis, and the structure of the main compounds confirmed by (1)H and (13)C-NMR spectroscopy. Microdilution assays evaluated the essential oil minimum inhibitory concentration (MIC) and minimum fungicidal concentration (MFC). Commercial fungicides Ketoconazole and Bifonazole were used as control. Essential oil yield is of 0.15% and the major components are neral (33.32%) and geranial (50.94%). The L. alba essential oil has MIC of 0.300-1.250 mg/mL and MFC of 0.600-1.250 mg/mL. Ketoconazole and Bifonazole show MIC ranging from 0.025-0.500 to 0.100-0.200 mg/mL, and MFC ranging from 0.250-0.100 to 0.200-0.250 mg/mL, respectively. L. alba essential oil is classified as citral type and the results indicate that it is a potential alternative to synthetic fungicides.

  13. Chemical characterization and physico-chemical properties of aerosols at Villum Research Station, Greenland during spring 2015

    Science.gov (United States)

    Glasius, M.; Iversen, L. S.; Svendsen, S. B.; Hansen, A. M. K.; Nielsen, I. E.; Nøjgaard, J. K.; Zhang, H.; Goldstein, A. H.; Skov, H.; Massling, A.; Bilde, M.

    2015-12-01

    The effects of aerosols on the radiation balance and climate are of special concern in Arctic areas, which have experienced warming at twice the rate of the global average. As future scenarios include increased emissions of air pollution, including sulfate aerosols, from ship traffic and oil exploration in the Arctic, there is an urgent need to obtain the fundamental scientific knowledge to accurately assess the consequences of pollutants to environment and climate. In this work, we studied the chemistry of aerosols at the new Villum Research Station (81°36' N, 16°40' W) in north-east Greenland during the "inauguration campaign" in spring 2015. The chemical composition of sub-micrometer Arctic aerosols was investigated using a Soot Particle Time-of-Flight Aerosol Mass Spectrometer (SP-ToF-AMS). Aerosol samples were also collected on filters using both a high-volume sampler and a low-volume sampler equipped with a denuder for organic gases. Chemical analyses of filter samples include determination of inorganic anions and cations using ion-chromatography, and analysis of carboxylic acids and organosulfates of anthropogenic and biogenic origin using ultrahigh-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS). Previous studies found that organosulfates constitute a surprisingly high fraction of organic aerosols during the Arctic Haze period in winter and spring. Investigation of organic molecular tracers provides useful information on aerosol sources and atmospheric processes. The physico-chemical properties of Arctic aerosols are also under investigation. These measurements include particle number size distribution, water activity and surface tension of aerosol samples in order to deduct information on their hygroscopicity and cloud-forming potential. The results of this study are relevant to understanding aerosol sources and processes as well as climate effects in the Arctic, especially during the Arctic haze

  14. Radiation thermo-chemical models of protoplanetary disks I. Hydrostatic disk structure and inner rim

    CERN Document Server

    Woitke, Peter; Thi, Wing-Fai

    2009-01-01

    This paper introduces a new disk code, called ProDiMo, to calculate the thermo-chemical structure of protoplanetary disks and to interpret gas emission lines from UV to sub-mm. We combine frequency-dependent 2D dust continuum radiative transfer, kinetic gas-phase and UV photo-chemistry, ice formation, and detailed non-LTE heating & cooling balance with the consistent calculation of the hydrostatic disk structure. We include FeII and CO ro-vibrational line heating/cooling relevant for the high-density gas close to the star, and apply a modified escape probability treatment. The models are characterized by a high degree of consistency between the various physical, chemical and radiative processes, where the mutual feedbacks are solved iteratively. In application to a T Tauri disk extending from 0.5AU to 500AU, the models are featured by a puffed-up inner rim and show that the dense, shielded and cold midplane (z/r<0.1, Tg~Td) is surrounded by a layer of hot (5000K) and thin (10^7 to 10^8 cm^-3) atomic ga...

  15. A coupled model between mechanical deformation and chemical diffusion: An explanation for the preservation of chemical zonation in plagioclase at high temperatures

    Science.gov (United States)

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

    2016-04-01

    Compositional zoning in metamorphic minerals have been generally recognized as an important geological feature to decipher the metamorphic history of rocks. The observed chemical zoning of, e.g. garnet, is commonly interpreted as disequilibrium between the fractionated inner core and the surrounding matrix. However, chemically zoned minerals were also observed in high grade rocks (T>800 degree C) where the duration of metamorphic processes was independently dated to take several Ma. This implies that temperature may not be the only factor that controls diffusion timescales, and grain scale pressure variation was proposed to be a complementary factor that may significantly contribute to the formation and preservation of chemical zoning in high temperature metamorphic minerals [Tajcmanová 2013, 2015]. Here, a coupled model is developed to simulate viscous deformation and chemical diffusion. The numerical approach considers the conservation of mass, momentum, and a constitutive relation developed from equilibrium thermodynamics. A compressible viscoelastic rheology is applied, which associates the volumetric change triggered by deformation and diffusion to a change of pressure. The numerical model is applied to the chemically zoned plagioclase rim described by [Tajcmanová 2014]. The diffusion process operating during the plagioclase rim formation can lead to a development of a pressure gradient. Such a pressure gradient, if maintained during ongoing viscous relaxation, can lead to the preservation of the observed chemical zonation in minerals. An important dimensionless number, the Deborah number, is defined as the ratio between the Maxwell viscoelastic relaxation time and the characteristic diffusion time. It characterizes the relative influence between the maintenance of grain scale pressure variation and chemical diffusion. Two extreme regimes are shown: the mechanically-controlled regime (high Deborah number) and diffusion-controlled regime (low Deborah number

  16. Characterization of porcine skin as a model for human skin studies using infrared spectroscopic imaging.

    Science.gov (United States)

    Kong, Rong; Bhargava, Rohit

    2011-06-07

    Porcine skin is often considered a substitute for human skin based on morphological and functional data, for example, for transdermal drug diffusion studies. A chemical, structural and temporal characterization of porcine skin in comparison to human skin is not available but will likely improve our understanding of this porcine skin model. Here, we employ Fourier transform infrared (FT-IR) spectroscopic imaging to holistically measure chemical species as well as spatial structure as a function of time to characterize porcine skin as a model for human skin. Porcine skin was found to resemble human skin spectroscopically and differences are elucidated. Cryo-prepared fresh porcine skin samples for spectroscopic imaging were found to be stable over time and small variations are observed. Hence, we extended characterization to the use of this model for dynamic processes. In particular, the capacity and stability of this model in transdermal diffusion is examined. The results indicate that porcine skin is likely to be an attractive tool for studying diffusion dynamics of materials in human skin.

  17. Thermochemical model for shock-induced chemical reactions in porous thermite: The heat detonation model

    Energy Technology Data Exchange (ETDEWEB)

    Boslough, M.B.

    1989-01-01

    A thermochemical model has been developed that treats a shock-induced solid state chemical reaction as a special type of detonation, called a ''heat detonation'' to distinguish it from an ordinary explosive detonation and describe the final form that the chemical energy takes. According to shock temperature measurements, chemical energy can be released from porous reactive solids on a time scale shorter than shock-transit times in laboratory samples. By comparing the experimental shock temperature for porous thermite to that calculated by the model, the amount of thermite reacted when shocked to about 4 GPa was estimated to be between 60 and 70%. Calculated shock temperatures are extremely strong functions of the extent of reaction, but are relatively insensitive to the initial porosity and amount of volatile impurities. Thus, shock temperature measurements are the most useful for real-time studies of shock-induced exothermic chemical reactions in solids. 11 refs., 5 figs., 1 tab.

  18. Chemical characterization of garnets from Garnet Ridge, northern Arizona in the Colorado Plateau

    Science.gov (United States)

    Itaru, K.; Ogasawara, Y.

    2011-12-01

    Garnet crystals with diverse chemistries and their origins have occurred at Garnet Ridge in northern Arizona, Colorado Plateau. The garnet grains occur as small grains (2-5mm φ) scattering on weathered late Jurassic red mudstone, very large grained single crystal (1 to several cm), and major constituent minerals of eclogite and other garnet-bearing xenoliths in kimberlitic diatreme. The important discovery of coesite-bearing lawsonite eclogite, which is one of the source rocks of garnets, has been reported by Usui et al. (2005), and their zircon ages (81 to 33 Ma) suggest that the lawsonite eclogite was a product of subduction of the Fallaron plate underneath the Colorado Plateau. We collected several kinds of garnet grains with various origins and of xenoliths, and clarified the chemical characteristics of these garnets with an electron microprobe (JXA-8900 WDS mode). The garnet samples were classified into 6 groups: (A) scattered grains of reddish to purplish garnet (2-5 mm φ), (B) large-grained reddish brown garnet, (C) garnet in an eclogite xenolith. (D) garnet in unknown xenolith A, (E) garnet in unknown xenolith B, (F) garnet in garnet-clinopyroxene rock xenolith (strongly altered). The results of microprobe analyses showed the large difference in each garnet type on Prp-Alm-Grs triangular diagram. The garnet chemistries were as follows: (1) Type A garnets were relatively Prp-rich but have a wide range in Prp component. The Cr2O3 contents (max. 4 wt.%) divided this type into two groups. (2) Type-B garnets were plotted near the center of the triangle and did not show clear chemical zonation. (3) Type-C garnets have Alm-rich composition and were low in Prp. They show chemical zonation of Pyr and Grs components (MgO:1.4 to 5.4 wt.%, and CaO: 14.0 to 5.6 wt.% both from core to rim). Clinopyroxene is omphacite. (4) Type D garnets were plotted on Alm-Grs join (Grs61-71Alm23-35And5-7). (5) Type E garnets are characterized by very low Grs-components and were

  19. NOVEL PREPARATION AND MAGNETO CHEMICAL CHARACTERIZATION OF NANOPARTICLE MIXED ALCOHOL CATALYSTS

    Energy Technology Data Exchange (ETDEWEB)

    Seetala V. Naidu; Upali Siriwardane

    2005-05-24

    introducing a novel method of nanoparticle metal oxide co-entrapped sol-gel that gave the highest metal loading with precise control and reproducibility, and greater mechanical strength of granules than the metal nitrate solution co-entrapping and wet impregnation methods. Both, slurry-phase-batch and gas-phase-continuous-flow, reactors were used for syngas conversion reactions. Our investigations of Co and Fe thin film deposited micro-reactors showed higher CO/H{sub 2} conversion for Fe compared to Co. The catalytic activity for CO/H{sub 2} conversion was observed in the increasing order for the nanocatalysts Cu, Co, Fe, Co/Fe, Cu/Co and Cu/Fe in alumina sol-gel support, and Co/Fe showed the highest yield for methane. The optimization of CO/H{sub 2} ratio indicated that 1:1 ratio gave more alkanes distribution in F-T process with Co/Fe (6% each) impregnated on alumina. We could estimate the activity of catalysts (involving Co, Fe) during hydrogenation and after catalytic reaction using magnetization studies. In summary our accomplishments are: (1) Novel chemical methods for the synthesis of (5 nm) Fe, Co, Cu nanoparticles with narrow size distribution. (2) Developing a method of metal oxide nanoparticles addition to alumina/silica sol-gel to control metal loading of pure and mixed metal catalysts compositions in high yields. (3) A low-cost GC-TCD system to analyze wide spectrum of alkanes (F-T reaction products). (4) Fe/Co mixed metal alumina/silica mesoporous catalysts with higher FT activity. (5) Characterizing nanoparticle catalysts and supports for detail understanding of FT-process.

  20. Radiological, physical, and chemical characterization of low-level alpha contaminated wastes stored at the Idaho National Engineering Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Apel, M.L.; Becker, G.K.; Ragan, Z.K.; Frasure, J.; Raivo, B.D.; Gale, L.G.; Pace, D.P.

    1994-03-01

    This document provides radiological, physical, and chemical characterization data for low-level alpha-contaminated radioactive and low-level alpha-contaminated radioactive and hazardous (i.e., mixed) wastes stored at the Idaho National Engineering Laboratory and considered for treatment under the Private Sector Participation Initiative Program. Waste characterization data are provided in the form of INEL Waste Profile Sheets. These documents provide, for each content code, information on waste identification, waste description, waste storage configuration, physical/chemical waste composition, radionuclide and associated alpha activity waste characterization data, and hazardous constituents present in the waste. Information is provided for 97 waste streams which represent an estimated total volume of 25,450 m 3 corresponding to a total mass of approximately 12,000,000 kg. In addition, considerable information concerning alpha, beta, gamma, and neutron source term data specific to Rocky Flats-generated waste forms stored at the INEL are provided to assist in facility design specification.

  1. Novel quantitative methods for characterization of chemical induced functional alteration in developing neuronal cultures

    Science.gov (United States)

    ABSTRACT BODY: Thousands of chemicals lack adequate testing for adverse effects on nervous system development, stimulating research into alternative methods to screen chemicals for potential developmental neurotoxicity. Microelectrode arrays (MEA) collect action potential spiking...

  2. A simple multistage closed-(box+reservoir model of chemical evolution

    Directory of Open Access Journals (Sweden)

    Caimmi R.

    2011-01-01

    Full Text Available Simple closed-box (CB models of chemical evolution are extended on two respects, namely (i simple closed-(box+reservoir (CBR models allowing gas outflow from the box into the reservoir (Hartwick 1976 or gas inflow into the box from the reservoir (Caimmi 2007 with rate proportional to the star formation rate, and (ii simple multistage closed-(box+reservoir (MCBR models allowing different stages of evolution characterized by different inflow or outflow rates. The theoretical differential oxygen abundance distribution (TDOD predicted by the model maintains close to a continuous broken straight line. An application is made where a fictitious sample is built up from two distinct samples of halo stars and taken as representative of the inner Galactic halo. The related empirical differential oxygen abundance distribution (EDOD is represented, to an acceptable extent, as a continuous broken line for two viable [O/H]-[Fe/H] empirical relations. The slopes and the intercepts of the regression lines are determined, and then used as input parameters to MCBR models. Within the errors (-+σ, regression line slopes correspond to a large inflow during the earlier stage of evolution and to low or moderate outflow during the subsequent stages. A possible inner halo - outer (metal-poor bulge connection is also briefly discussed. Quantitative results cannot be considered for applications to the inner Galactic halo, unless selection effects and disk contamination are removed from halo samples, and discrepancies between different oxygen abundance determination methods are explained.

  3. Experimental characterization and modeling of an ethanol steam reformer

    DEFF Research Database (Denmark)

    Mandø, Matthias; Bovo, Mirko; Nielsen, Mads Pagh

    2006-01-01

    (ethanol, bio-diesel etc.) represents sustainable sources of hydrogen for micro Combined Heat and Power (CHP) production as well as Auxiliary Power Units (APUs). The system was experimentally characterized and theoretically modelled using a 1-dimensional system model implemented in MATLAB/Simulink...

  4. Negative Integer Understanding: Characterizing First Graders' Mental Models

    Science.gov (United States)

    Bofferding, Laura

    2014-01-01

    This article presents results of a research study. Sixty-one first graders' responses to interview questions about negative integer values and order and directed magnitudes were examined to characterize the students' mental models. The models reveal that initially, students overrelied on various combinations of whole-number principles as…

  5. PVT characterization and viscosity modeling and prediction of crude oils

    DEFF Research Database (Denmark)

    Cisneros, Eduardo Salvador P.; Dalberg, Anders; Stenby, Erling Halfdan

    2004-01-01

    In previous works, the general, one-parameter friction theory (f-theory), models have been applied to the accurate viscosity modeling of reservoir fluids. As a base, the f-theory approach requires a compositional characterization procedure for the application of an equation of state (EOS), in mos...

  6. A comparison of Navier Stokes and network models to predict chemical transport in municipal water distribution systems.

    Energy Technology Data Exchange (ETDEWEB)

    Shadid, John Nicolas; van Bloemen Waanders, Bart Gustaaf; Hammond, Glenn E.; Collis, Samuel Scott; Murray, Regan Elizabeth (Environmental Protection Agency)

    2005-03-01

    We investigate the accuracy of chemical transport in network models for small geometric configurations. Network model have successfully simulated the general operations of large water distribution systems. However, some of the simplifying assumptions associated with the implementation may cause inaccuracies if chemicals need to be carefully characterized at a high level of detail. In particular, we are interested in precise transport behavior so that inversion and control problems can be applied to water distribution networks. As an initial phase, Navier Stokes combined with a convection-diffusion formulation was used to characterize the mixing behavior at a pipe intersection in two dimensions. Our numerical models predict only on the order of 12-14 % of the chemical to be mixed with the other inlet pipe. Laboratory results show similar behavior and suggest that even if our numerical model is able to resolve turbulence, it may not improve the mixing behavior. This conclusion may not be appropriate however for other sets of operating conditions, and therefore we have started to develop a 3D implementation. Preliminary results for duct geometry are presented.

  7. Characterization and Modeling of Power Electronics Device

    Directory of Open Access Journals (Sweden)

    Tandjaoui Mohammed Nasser

    2014-10-01

    Full Text Available During the three decades spent, the advances of high voltage/current semiconductor technology directly affect the power electronics converter technology and its progress. The developments of power semiconductors led successively to the appearance of the elements such as the Thyristors, and become commercially available. The various semiconductor devices can be classified into the way they can be controlled, uncontrolled category such as the Diode when it’s on or off state is controlled by the power circuit, and second category is the fully controlled such as the Metal Oxide Semiconductor Field Effect Transistor (MOSFET, and this category can be included a new hybrid devices such as the Insulated Gate Bipolar Transistor (IGBT, and the Gate Turn-off Thyristor (GTO. This paper describes the characteristics and modeling of several types of power semiconductor devices such as MOSFET, IGBT and GTO.

  8. Characterization of a pneumococcal meningitis mouse model

    Directory of Open Access Journals (Sweden)

    Mook-Kanamori Barry

    2012-03-01

    Full Text Available Abstract Background S. pneumoniae is the most common causative agent of meningitis, and is associated with high morbidity and mortality. We aimed to develop an integrated and representative pneumococcal meningitis mouse model resembling the human situation. Methods Adult mice (C57BL/6 were inoculated in the cisterna magna with increasing doses of S. pneumoniae serotype 3 colony forming units (CFU; n = 24, 104, 105, 106 and 107 CFU and survival studies were performed. Cerebrospinal fluid (CSF, brain, blood, spleen, and lungs were collected. Subsequently, mice were inoculated with 104 CFU S. pneumoniae serotype 3 and sacrificed at 6 (n = 6 and 30 hours (n = 6. Outcome parameters were bacterial outgrowth, clinical score, and cytokine and chemokine levels (using Luminex® in CSF, blood and brain. Meningeal inflammation, neutrophil infiltration, parenchymal and subarachnoidal hemorrhages, microglial activation and hippocampal apoptosis were assessed in histopathological studies. Results Lower doses of bacteria delayed onset of illness and time of death (median survival CFU 104, 56 hrs; 105, 38 hrs, 106, 28 hrs. 107, 24 hrs. Bacterial titers in brain and CSF were similar in all mice at the end-stage of disease independent of inoculation dose, though bacterial outgrowth in the systemic compartment was less at lower inoculation doses. At 30 hours after inoculation with 104 CFU of S. pneumoniae, blood levels of KC, IL6, M