Science.gov

Sample records for phase chemical analysis

  1. Gas Phase Chemical Detection with an Integrated Chemical Analysis System

    SciTech Connect

    Baca, Albert G.; Casalnuovo, Stephen A.; Frye-Mason, Gregory C.; Heller, Edwin J.; Hietala, Susan L.; Hietala, Vincent M.; Kottenstette, Richard J.; Lewis, Patrick R.; Manginell, Ronald P.; Matzke, Carloyn M.; Reno, John L.; Sasaki, Darryl Y.; Schubert, W. Kent

    1999-07-08

    Microfabrication technology has been applied to the development of a miniature, multi-channel gas phase chemical laboratory that provides fast response, small size, and enhanced versatility and chemical discrimination. Each analysis channel includes a sample concentrator followed by a gas chromatographic separator and a chemically selective surface acoustic wave detector array to achieve high sensitivity and selectivity. The performance of the components, individually and collectively, is described. The design and performance of novel micromachined acoustic wave devices, with the potential for improved chemical sensitivity, are also described.

  2. Chemical phase analysis of seed mediated synthesized anisotropic silver nanoparticles

    NASA Astrophysics Data System (ADS)

    Bharti, Amardeep; Singh, Suman; Singla, M. L.; Goyal, Navdeep

    2015-08-01

    Noble-metal nanoparticles are of great interest because of its broad applications almost in every stream (i.e. biology, chemistry and engineering) due to their unique size/shape dependant properties. In this paper, chemical phase of seed mediated synthesized anisotropic silver nanoparticle (AgNPs) has been investigated via fourier transform infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA). These nanaoparticles were synthesized by seed-growth method controlled by urea and dextrose results to highly stable 12-20 nm particle size revealed by zeta potential and transmission electron microscopy (TEM).

  3. Chemical phase analysis of seed mediated synthesized anisotropic silver nanoparticles

    SciTech Connect

    Bharti, Amardeep Goyal, Navdeep; Singh, Suman; Singla, M. L.

    2015-08-28

    Noble-metal nanoparticles are of great interest because of its broad applications almost in every stream (i.e. biology, chemistry and engineering) due to their unique size/shape dependant properties. In this paper, chemical phase of seed mediated synthesized anisotropic silver nanoparticle (AgNPs) has been investigated via fourier transform infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA). These nanaoparticles were synthesized by seed-growth method controlled by urea and dextrose results to highly stable 12-20 nm particle size revealed by zeta potential and transmission electron microscopy (TEM)

  4. Humidity independent mass spectrometry for gas phase chemical analysis via ambient proton transfer reaction.

    PubMed

    Zhu, Hongying; Huang, Guangming

    2015-03-31

    In this work, a humidity independent mass spectrometric method was developed for rapid analysis of gas phase chemicals. This method is based upon ambient proton transfer reaction between gas phase chemicals and charged water droplets, in a reaction chamber with nearly saturate humidity under atmospheric pressure. The humidity independent nature enables direct and rapid analysis of raw gas phase samples, avoiding time- and sample-consuming sample pretreatments in conventional mass spectrometry methods to control sample humidity. Acetone, benzene, toluene, ethylbenzene and meta-xylene were used to evaluate the analytical performance of present method. The limits of detection for benzene, toluene, ethylbenzene and meta-xylene are in the range of ∼0.1 to ∼0.3 ppbV; that of benzene is well below the present European Union permissible exposure limit for benzene vapor (5 μg m(-3), ∼1.44 ppbV), with linear ranges of approximately two orders of magnitude. The majority of the homemade device contains a stainless steel tube as reaction chamber and an ultrasonic humidifier as the source of charged water droplets, which makes this cheap device easy to assemble and facile to operate. In addition, potential application of this method was illustrated by the real time identification of raw gas phase chemicals released from plants at different physiological stages. PMID:25813029

  5. Sensitivity analysis of a mixed-phase chemical mechanism using automatic differentiation

    SciTech Connect

    Zhang, Y.; Easter, R.C.

    1998-08-01

    A sensitivity analysis of a comprehensive mixed-phase chemical mechanism is conducted under a variety of atmospheric conditions. The local sensitivities of gas and aqueous phase species concentrations with respect to a variety of model parameters are calculated using the novel automatic differentiation ADIFOR tool. The main chemical reaction pathways in all phases, interfacial mass transfer processes, and ambient physical parameters that affect tropospheric O{sub 3} formation and O{sub 3}-precursor relations under all modeled conditions are identified and analyzed. The results show that the presence of clouds not only reduces many gas phase species concentrations and the total oxidizing capacity but alters O{sub 3}-precursor relations. Decreases in gas phase concentrations and photochemical formation rates of O{sub 3} can be up to 9{percent} and 100{percent}, respectively, depending on the preexisting atmospheric conditions. The decrease in O{sub 3} formation is primarily caused by the aqueous phase reactions of O{sub 2}{sup {minus}} with dissolved HO{sub 2} and O{sub 3} under most cloudy conditions. {copyright} 1998 American Geophysical Union

  6. LSENS, a general chemical kinetics and sensitivity analysis code for gas-phase reactions: User's guide

    NASA Technical Reports Server (NTRS)

    Radhakrishnan, Krishnan; Bittker, David A.

    1993-01-01

    A general chemical kinetics and sensitivity analysis code for complex, homogeneous, gas-phase reactions is described. The main features of the code, LSENS, are its flexibility, efficiency and convenience in treating many different chemical reaction models. The models include static system, steady, one-dimensional, inviscid flow, shock initiated reaction, and a perfectly stirred reactor. In addition, equilibrium computations can be performed for several assigned states. An implicit numerical integration method, which works efficiently for the extremes of very fast and very slow reaction, is used for solving the 'stiff' differential equation systems that arise in chemical kinetics. For static reactions, sensitivity coefficients of all dependent variables and their temporal derivatives with respect to the initial values of dependent variables and/or the rate coefficient parameters can be computed. This paper presents descriptions of the code and its usage, and includes several illustrative example problems.

  7. Phase development in conventional and active belite cement pastes by Rietveld analysis and chemical constraints

    SciTech Connect

    Cuberos, Antonio J.M.; De la Torre, Angeles G.; Martin-Sedeno, M. Carmen; Moreno-Real, Laureano; Merlini, Marco; Ordonez, Luis M.; Aranda, Miguel A.G.

    2009-10-15

    High belite cements may be an alternative to reduce CO{sub 2} emissions. Although CO{sub 2} emissions may be depleted up to 10%, unfortunately, the hydration reactivity of belite phases is slow which leads to low mechanical strengths at early ages. In order to enhance their hydraulic reactivity, the activation of these cements by doping with alkaline oxides has been proposed. Here, we have synthesised a laboratory belite clinker without activation (47 wt.% of {beta}-C{sub 2}S and 19 wt.% of {alpha}{sub H}'-C{sub 2}S) and two alkaline oxide activated clinkers (one with 13 wt.% of {beta}-C{sub 2}S, 24 wt.% of {alpha}{sub H}'-C{sub 2}S and 19 wt.% of {alpha}-C{sub 2}S; and the second with 12 wt.% of {beta}-C{sub 2}S, 42 wt.% of {alpha}{sub H}'-C{sub 2}S and 5 wt.% of {alpha}-C{sub 2}S). We have also developed a methodology to analyse quantitatively the phase evolution of cement pastes and we have applied it to these high belite cements. Rietveld quantitative phase analysis of synchrotron X-ray powder diffraction data, together with chemical constraints, is used to determine the phase development up to 1 year of hydration in the belite cement pastes. {beta}-C{sub 2}S almost does not react during the first 3 months, meanwhile {alpha}{sub H}'-C{sub 2}S reacts on average more than 50% in the same period. Moreover, the degree of reaction of {alpha}-C{sub 2}S is slightly larger (on average about 70% after three months) than that of {alpha}{sub H}'-C{sub 2}S. Full phase analyses are reported and discussed including the time evolution of amorphous phases and free water.

  8. An Integrated Surface Acoustic Wave-Based Chemical Microsensor Array for Gas-Phase Chemical Analysis Microsystems

    SciTech Connect

    Casalnuovo, stephen A.; Frye-Mason, Gregory C.; Heller, Edwin J.; Hietala, Vincent M.; Kottenstette, Richard J.; Lewis, Patrick R.; Manginell, Ronald P.; Matzke, Carolyn M.

    1999-07-20

    This paper describes preliminary results in the development of an acoustic wave (SAW) microsensor array. The array is based on a novel configuration that allows for three sensors and a phase reference. Two configurations of the integrated array are discussed: a hybrid multichip-module based on a quartz SAW sensor with GaAs microelectronics and a fully monolithic GaAs-based SAW. Preliminary data are also presented for the use of the integrated SAW array in a gas-phase chemical micro system that incorporates microfabricated sample collectors and concentrators along with gas chromatography (GC) columns.

  9. Airborne photography of chemical releases and analysis of twilight sky brightness data, phases 1 and 2

    NASA Technical Reports Server (NTRS)

    Bedinger, J. F.; Constantinides, E.

    1976-01-01

    The photography from aboard an aircraft of chemical releases is reported. The equipment installation on the aircraft is described, and photographs of the releases are included. An extensive analysis of twilight sky photographs is presented.

  10. CHEMKIN-III: A FORTRAN chemical kinetics package for the analysis of gas-phase chemical and plasma kinetics

    SciTech Connect

    Kee, R.J.; Rupley, F.M.; Meeks, E.; Miller, J.A.

    1996-05-01

    This document is the user`s manual for the third-generation CHEMKIN package. CHEMKIN is a software package whose purpose is to facilitate the formation, solution, and interpretation of problems involving elementary gas-phase chemical kinetics. It provides a flexible and powerful tool for incorporating complex chemical kinetics into simulations of fluid dynamics. The package consists of two major software components: an Interpreter and a Gas-Phase Subroutine Library. The Interpreter is a program that reads a symbolic description of an elementary, user-specified chemical reaction mechanism. One output from the Interpreter is a data file that forms a link to the Gas-Phase Subroutine Library. This library is a collection of about 100 highly modular FORTRAN subroutines that may be called to return information on equations of state, thermodynamic properties, and chemical production rates. CHEMKIN-III includes capabilities for treating multi-fluid plasma systems, that are not in thermal equilibrium. These new capabilities allow researchers to describe chemistry systems that are characterized by more than one temperature, in which reactions may depend on temperatures associated with different species; i.e. reactions may be driven by collisions with electrons, ions, or charge-neutral species. These new features have been implemented in such a way as to require little or no changes to CHEMKIN implementation for systems in thermal equilibrium, where all species share the same gas temperature. CHEMKIN-III now has the capability to handle weakly ionized plasma chemistry, especially for application related to advanced semiconductor processing.

  11. ECO LOGIC INTERNATIONAL GAS-PHASE CHEMICAL REDUCTION PROCESS - THE THERMAL DESORPTION UNIT - APPLICATIONS ANALYSIS REPORT

    EPA Science Inventory

    ELI ECO Logic International, Inc.'s Thermal Desorption Unit (TDU) is specifically designed for use with Eco Logic's Gas Phase Chemical Reduction Process. The technology uses an externally heated bath of molten tin in a hydrogen atmosphere to desorb hazardous organic compounds fro...

  12. APPLICATIONS ANALYSIS REPORT: ECO LOGIC INTERNATIONAL GAS-PHASE CHEMICAL REDUCTION PROCESS - THE REACTOR SYSTEM

    EPA Science Inventory

    This report details the Superfund Innovative Technology Evaluation of Eco Logic International's gas-phase chemical reduction process, with an emphasis on their Reactor System. he Eco Logic process employees a high temperature reactor filled with hydrogen gas as the means to destr...

  13. Computational analysis of the mechanism of chemical reactions in terms of reaction phases: hidden intermediates and hidden transition States.

    PubMed

    Kraka, Elfi; Cremer, Dieter

    2010-05-18

    Computational approaches to understanding chemical reaction mechanisms generally begin by establishing the relative energies of the starting materials, transition state, and products, that is, the stationary points on the potential energy surface of the reaction complex. Examining the intervening species via the intrinsic reaction coordinate (IRC) offers further insight into the fate of the reactants by delineating, step-by-step, the energetics involved along the reaction path between the stationary states. For a detailed analysis of the mechanism and dynamics of a chemical reaction, the reaction path Hamiltonian (RPH) and the united reaction valley approach (URVA) are an efficient combination. The chemical conversion of the reaction complex is reflected by the changes in the reaction path direction t(s) and reaction path curvature k(s), both expressed as a function of the path length s. This information can be used to partition the reaction path, and by this the reaction mechanism, of a chemical reaction into reaction phases describing chemically relevant changes of the reaction complex: (i) a contact phase characterized by van der Waals interactions, (ii) a preparation phase, in which the reactants prepare for the chemical processes, (iii) one or more transition state phases, in which the chemical processes of bond cleavage and bond formation take place, (iv) a product adjustment phase, and (v) a separation phase. In this Account, we examine mechanistic analysis with URVA in detail, focusing on recent theoretical insights (with a variety of reaction types) from our laboratories. Through the utilization of the concept of localized adiabatic vibrational modes that are associated with the internal coordinates, q(n)(s), of the reaction complex, the chemical character of each reaction phase can be identified via the adiabatic curvature coupling coefficients, A(n,s)(s). These quantities reveal whether a local adiabatic vibrational mode supports (A(n,s) > 0) or resists

  14. Real-Time Volumetric Phase Monitoring: Advancing Chemical Analysis by Countercurrent Separation.

    PubMed

    Pauli, Guido F; Pro, Samuel M; Chadwick, Lucas R; Burdick, Thomas; Pro, Luke; Friedl, Warren; Novak, Nick; Maltby, John; Qiu, Feng; Friesen, J Brent

    2015-07-21

    Countercurrent separation (CCS) utilizes the differential partitioning behavior of analytes between two immiscible liquid phases. We introduce the first platform ("CherryOne") capable of real-time monitoring, metering, and control of the dynamic liquid-liquid CCS process. Automated phase monitoring and volumetrics are made possible with an array of sensors, including the new permittivity-based phase metering apparatus (PMA). Volumetric data for each liquid phase are converted into a dynamic real-time display of stationary phase retention (Sf) and eluent partition coefficients (K), which represent critical parameters of CCS reproducibility. When coupled with the elution-extrusion operational mode (EECCC), automated Sf and K determination empowers untargeted and targeted applications ranging from metabolomic analysis to preparative purifications. PMID:26152934

  15. LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 3: Illustrative test problems

    NASA Technical Reports Server (NTRS)

    Bittker, David A.; Radhakrishnan, Krishnan

    1994-01-01

    LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 3 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 3 explains the kinetics and kinetics-plus-sensitivity analysis problems supplied with LSENS and presents sample results. These problems illustrate the various capabilities of, and reaction models that can be solved by, the code and may provide a convenient starting point for the user to construct the problem data file required to execute LSENS. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

  16. Simultaneous on-line size and chemical analysis of gas phase and particulate phase of mainstream tobacco smoke

    NASA Astrophysics Data System (ADS)

    McAughey, J.; Adam, T.; McGrath, C.; Mocker, C.; Zimmermann, R.

    2009-02-01

    Tobacco smoke is a complex and dynamic physical and chemical matrix in which about 4800 components have been identified. It is known that deposition efficiencies of smoke particles in the lung in the lung (60-80%) are greater than expected for smoke particles of 150-- 250 nm count median diameter (CMD). Various mechanisms have been put forward to explain this enhanced deposition pattern, including coagulation, hygroscopic growth, condensation and evaporation, changes in composition, or changes in inhalation behaviour. This paper represents one of three studies seeking to better quantify smoke chemistry, inhalation behaviour and cumulative particle growth. This information will improve dosimetry estimates in quantitative risk assessment tools as part of a harm reduction process. In this study smoke particle size and chemistry were measured simultaneously in real-time using electrical mobility spectrometry and soft-ionisation, time-of-flight mass spectrometry respectively. Qualitative puff-by-puff resolved yields of three selected compounds (acetaldehyde, phenol, and styrene) are shown and compared with particle number and count median diameter from different smoking intensities and filter ventilation. Yields of chemical analysis, particle diameter and concentration are in good agreement with the intensity of the smoking regime and the dilution of smoke by filter ventilation.

  17. LSENS, a general chemical kinetics and sensitivity analysis code for homogeneous gas-phase reactions. 2: Code description and usage

    NASA Technical Reports Server (NTRS)

    Radhakrishnan, Krishnan; Bittker, David A.

    1994-01-01

    LSENS, the Lewis General Chemical Kinetics Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 2 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 2 describes the code, how to modify it, and its usage, including preparation of the problem data file required to execute LSENS. Code usage is illustrated by several example problems, which further explain preparation of the problem data file and show how to obtain desired accuracy in the computed results. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Part 1 (NASA RP-1328) derives the governing equations describes the numerical solution procedures for the types of problems that can be solved by lSENS. Part 3 (NASA RP-1330) explains the kinetics and kinetics-plus-sensitivity-analysis problems supplied with LSENS and presents sample results.

  18. ECO LOGIC INTERNATIONAL GAS-PHASE CHEMICAL REDUCTION PROCESS - THE REACTOR SYSTEM - APPLICATIONS ANALYSIS REPORT

    EPA Science Inventory

    The ELI Eco Logic International Inc. (Eco Logic) process thermally separates organics, then chemically reduces them in a hydrogen atmosphere, converting them to a reformed gas that consists of light hydrocarbons and water. A scrubber treats the reformed gas to remove hydrogen chl...

  19. Structural and chemical phase transitions in tungsten carbide films evidenced by the analysis of their stiffness tensors

    SciTech Connect

    Wittkowski, T.; Jung, K.; Hillebrands, B.; Comins, J. D.

    2006-10-01

    Brillouin light scattering (BLS) is used to provide a comprehensive study of thin tungsten carbide films deposited on single crystal silicon substrates whose distinctive nature depends critically on the deposition parameters. The use of stepped films in these slow-on-fast systems provides enhanced data sets and allows the velocity dispersion of the observed surface excitations, including the discrete Rayleigh and Sezawa modes to be studied in detail. Comprehensive and powerful methods of data analysis and interpretation including the recently developed Monte Carlo (MC) method, the surface Green's function, and classical approaches are applied to extract the effective elastic constants and density of each of the films. The MC and Green's function methods are used to remove ambiguities in Sezawa mode assignments and to identify a mode-crossing event. Auger electron spectroscopy and x-ray diffraction investigations confirm conclusions about chemical composition and microstructure obtained by BLS including a structural phase transition, thus leading to a consistent description of elastic, structural, and chemical properties of tungsten carbide films as a function of their deposition conditions. The anisotropic elastic tensors of the various films are employed for an analysis of the angular dependent Young's modulus and the shear modulus, suggesting implications for the film performance in wear protection. Finally, an estimate of the elastic anisotropy of the {alpha}-W{sub 2}C single crystal is provided on the basis of the effective elastic constants of a nanocrystalline W{sub 2}C film.

  20. Chemical Composiiton Analysis of INEEL Phase 3 Glasses: Task Technical and QA Plan

    SciTech Connect

    Peeler, D.

    2000-08-11

    For about four decades radioactive wastes have been collected and calcined from nuclear fuels reprocessing at the Idaho Chemical Processing Plant (ICPP). Over this time span, secondary radioactive waste from decontamination, laboratory activities and fuels storage activities have also been collected and stored as liquid. These liquid high-activity wastes (HAW) are collectively called Sodium Bearing Wastes (SBW). Currently about 5.7 million liters of these wastes are temporarily stored in stainless steel tanks at the Idaho National Engineering and Environmental Laboratory (INEEL). Vitrification is being considered as a treatment option for SBW. The resulting glass can be sent to either the Waste Isolation Pilot Plant (WIPP) near Carlsbad, New Mexico, as remote handled transuranic waste (RH-TRU) or to the federal geologic repository for final disposal. In addition to the SBW, roughly 4,000 m3 of calcined high-level wastes (HLW) are currently being stored at INEEL in stainless steel bin sets. These calcined HLW may also be vitrified, either with or without a dissolution and separation process, and sent to the federal geologic repository for final disposal.

  1. Analysis of chemical warfare agents in organic liquid samples with magnetic dispersive solid phase extraction and gas chromatography mass spectrometry for verification of the chemical weapons convention.

    PubMed

    Singh, Varoon; Purohit, Ajay Kumar; Chinthakindi, Sridhar; Goud, Raghavender D; Tak, Vijay; Pardasani, Deepak; Shrivastava, Anchal Roy; Dubey, Devendra Kumar

    2016-05-27

    A simple, sensitive and low temperature sample preparation method is developed for detection and identification of Chemical Warfare Agents (CWAs) and scheduled esters in organic liquid using magnetic dispersive solid phase extraction (MDSPE) followed by gas chromatography-mass spectrometry analysis. The method utilizes Iron oxide@Poly(methacrylic acid-co-ethylene glycol dimethacrylate) resin (Fe2O3@Poly(MAA-co-EGDMA)) as sorbent. Variants of these sorbents were prepared by precipitation polymerization of methacrylic acid-co-ethylene glycol dimethacrylate (MAA-co-EGDMA) onto Fe2O3 nanoparticles. Fe2O3@poly(MAA-co-EGDMA) with 20% MAA showed highest recovery of analytes. Extractions were performed with magnetic microspheres by MDSPE. Parameters affecting the extraction efficiency were studied and optimized. Under the optimized conditions, method showed linearity in the range of 0.1-3.0μgmL(-1) (r(2)=0.9966-0.9987). The repeatability and reproducibility (relative standard deviations (RSDs) %) were in the range of 4.5-7.6% and 3.4-6.2% respectively for organophosphorous esters in dodecane. Limits of detection (S/N=3/1) and limit of quantification (S/N=10/1) were found to be in the range of 0.05-0.1μgmL(-1) and 0.1-0.12μgmL(-1) respectively in SIM mode for selected analytes. The method was successfully validated and applied to the extraction and identification of targeted analytes from three different organic liquids i.e. n-hexane, dodecane and silicon oil. Recoveries ranged from 58.7 to 97.3% and 53.8 to 95.5% at 3μgmL(-1) and 1μgmL(-1) spiking concentrations. Detection of diethyl methylphosphonate (DEMP) and O-Ethyl S-2-diisopropylaminoethyl methylphosphonothiolate (VX) in samples provided by the Organization for Prohibition of Chemical Weapons Proficiency Test (OPCW-PT) proved the utility of the developed method for the off-site analysis of CWC relevant chemicals. PMID:27113675

  2. Plasma-assisted partial oxidation of methane at low temperatures: numerical analysis of gas-phase chemical mechanism

    NASA Astrophysics Data System (ADS)

    Goujard, Valentin; Nozaki, Tomohiro; Yuzawa, Shuhei; Ağiral, Anil; Okazaki, Ken

    2011-07-01

    Methane partial oxidation was investigated using a plasma microreactor. The experiments were performed at 5 and 300 °C. Microreactor configuration allows an efficient evacuation of the heat generated by methane partial oxidation and dielectric barrier discharges, allowing at the same time a better temperature control. At 5 °C, liquid condensation of low vapour pressure compounds, such as formaldehyde and methanol, occurs. 1H-NMR analysis allowed us to demonstrate significant CH3OOH formation during plasma-assisted partial oxidation of methane. Conversion and product selectivity were discussed for both temperatures. In the second part of this work, a numerical simulation was performed and a gas-phase chemical mechanism was proposed and discussed. From the comparison between the experimental results and the simulation it was found that CH3OO· formation has a determinant role in oxygenated compound production, since its fast formation disfavoured radical recombination. At 5 °C the oxidation leads mainly towards oxygenated compound formation, and plasma dissociation was the major phenomenon responsible for CH4 conversion. At 300 °C, higher CH4 conversion resulted from oxidative reactions induced by ·OH radicals with a chemistry predominantly oxidative, producing CO, H2, CO2 and H2O.

  3. Analysis of uncertainties in the regional acid deposition model, version 2 (RADM2), gas-phase chemical mechanism. Final report

    SciTech Connect

    Gao, D.; Milford, J.B.; Stockwell, W.R.

    1996-04-01

    This report describes the results of a detailed analysis of uncertainties in the RADM2 chemical mechanism, which was developed by Stockwell et al. (1990) for use in urban and regional scale models of the formation and transport of ozone and other photochemical air pollutants. The uncertainty analysis was conducted for box model simulations of chemical conditions representing summertime smog episodes in polluted rural and urban areas. Estimated uncertainties in the rate parameters and product yields of the mechanism were propagated through the simulations using Monte Carlo analysis with a Latin Hypercube Sampling scheme. Uncertainty estimates for the mechanism parameters were compiled from published reviews, supplemented as necessary by original estimates. Correlations between parameters were considered in the analysis as appropriate.

  4. Characterization of sodium carboxymethylcellulose-gelatin complex coacervation by chemical analysis of the coacervate and equilibrium fluid phases.

    PubMed

    Koh, G L; Tucker, I G

    1988-05-01

    The complex coacervation of sodium carboxymethylcellulose (SCMC) and gelatin has been characterized by chemical analyses of the coacervate and equilibrium fluid phases. The phenol-sulphuric acid (for SCMC) and Lowry (for gelatin) assays were used. Chemically analysed coacervate yield was used to predict optimum coacervation conditions, which occurred at a SCMC-gelatin mixing ratio of 3:7 at pH 3.5. The effects of pH, colloid mixing ratio and total colloid concentration on coacervate yield and composition were studied. The colloid mixing ratio, at which the peak coacervate yields occurred varied with coacervation pH. Increase in the total colloid concentration suppressed coacervation, resulting in a coacervate of higher water content. A similar coacervation mechanism was seen for two viscosity grades SCMC. However, because of the different degree of substitution of these two grades the SCMC-gelatin coacervates had different SCMC contents. PMID:2899623

  5. CHEMICAL TRANSFORMATIONS IN ACID RAIN. VOLUME 1. NEW METHODOLOGIES FOR SAMPLING AND ANALYSIS OF GAS-PHASE PEROXIDE

    EPA Science Inventory

    New methodologies for the sampling and analysis of gas-phase peroxides (H2O2 and organic peroxides) using (a) diffusion denuder tubes and (b) gas-to-liquid transfer with prior removal of ozone have been investigated. The purpose was to develop an interference-free method for dete...

  6. Gas-phase chemical dynamics

    SciTech Connect

    Weston, R.E. Jr.; Sears, T.J.; Preses, J.M.

    1993-12-01

    Research in this program is directed towards the spectroscopy of small free radicals and reactive molecules and the state-to-state dynamics of gas phase collision, energy transfer, and photodissociation phenomena. Work on several systems is summarized here.

  7. Quantitative phase analysis and thickness measurement of surface-oxide layers in metal and alloy powders by the chemical-granular method

    NASA Astrophysics Data System (ADS)

    Bracconi, Pierre; Nyborg, Lars

    1998-05-01

    The principles of the chemical-granular analysis of metal and alloy powders are reviewed and the results are compared with those provided by the spectroscopic analytical techniques XPS, AES and SIMS, including ion etching in their depth-profiling mode, when they are applied to the same materials. Several examples are analysed and it is shown that the chemical-granular method alone can provide the very same information as depth profiling. However, it is averaged over a macroscopic powder sample in contrast to one or a few single particles. Nevertheless, it is the combination of the chemical-granular and depth-profiling analyses that really provides an unparalleled description in quantitative terms of the phase composition and microstructure of either multiphase and/or irregular surface layers resulting from oxidation, precipitation or contamination.

  8. LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 1: Theory and numerical solution procedures

    NASA Technical Reports Server (NTRS)

    Radhakrishnan, Krishnan

    1994-01-01

    LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

  9. Chemical process hazards analysis

    SciTech Connect

    1996-02-01

    The Office of Worker Health and Safety (EH-5) under the Assistant Secretary for the Environment, Safety and Health of the US Department (DOE) has published two handbooks for use by DOE contractors managing facilities and processes covered by the Occupational Safety and Health Administration (OSHA) Rule for Process Safety Management of Highly Hazardous Chemicals (29 CFR 1910.119), herein referred to as the PSM Rule. The PSM Rule contains an integrated set of chemical process safety management elements designed to prevent chemical releases that can lead to catastrophic fires, explosions, or toxic exposures. The purpose of the two handbooks, ``Process Safety Management for Highly Hazardous Chemicals`` and ``Chemical Process Hazards Analysis,`` is to facilitate implementation of the provisions of the PSM Rule within the DOE. The purpose of this handbook ``Chemical Process Hazards Analysis,`` is to facilitate, within the DOE, the performance of chemical process hazards analyses (PrHAs) as required under the PSM Rule. It provides basic information for the performance of PrHAs, and should not be considered a complete resource on PrHA methods. Likewise, to determine if a facility is covered by the PSM rule, the reader should refer to the handbook, ``Process Safety Management for Highly Hazardous Chemicals`` (DOE- HDBK-1101-96). Promulgation of the PSM Rule has heightened the awareness of chemical safety management issues within the DOE. This handbook is intended for use by DOE facilities and processes covered by the PSM rule to facilitate contractor implementation of the PrHA element of the PSM Rule. However, contractors whose facilities and processes not covered by the PSM Rule may also use this handbook as a basis for conducting process hazards analyses as part of their good management practices. This handbook explains the minimum requirements for PrHAs outlined in the PSM Rule. Nowhere have requirements been added beyond what is specifically required by the rule.

  10. Microstructure, microhardness, phase analysis and chemical composition of laser remelted FeB-Fe2B surface layers produced on Vanadis-6 steel

    NASA Astrophysics Data System (ADS)

    Bartkowska, Aneta; Swadźba, Radosław; Popławski, Mikołaj; Bartkowski, Dariusz

    2016-12-01

    The paper presents the study results of the diffusion boronized layer and their laser modification. Diffusion boronized processes were carried out on Vanadis-6 steel at 900 °C for 5 h. Boronized layers were characterized by dual-phase microstructure consisting of iron borides having a microhardness in the range from 1800 to 1400 HV. The laser heat treatment was carried out using CO2 laser after diffusion boronizing process. The research goals of this paper was analysis of microstructure, microhardness as well as phase and chemical composition of boronized layers after laser modification. Microstructure of boronized layer after laser modification consisted of remelted zone, heat affected zone and substrate. Remelted zone was characterized by microstructure consisted of boron-martensite eutectic. In this zone, the phases of borides and carbides were detected. Boronized layers after laser modification were characterized by the mild gradient of microhardness from surface to the substrate.

  11. Spectroscopic and chemical-kinetic analysis of the phases of HCCI autoignition and combustion for single- and two-stage ignition fuels

    SciTech Connect

    Hwang, Wontae; Dec, John; Sjoeberg, Magnus

    2008-08-15

    The temporal phases of autoignition and combustion in an HCCI engine have been investigated in both an all-metal engine and a matching optical engine. Gasoline, a primary reference fuel mixture (PRF80), and several representative real-fuel constituents were examined. Only PRF80, which is a two-stage ignition fuel, exhibited a ''cool-flame'' low-temperature heat-release (LTHR) phase. For all fuels, slow exothermic reactions occurring at intermediate temperatures raised the charge temperature to the hot-ignition point. In addition to the amount of LTHR, differences in this intermediate-temperature heat-release (ITHR) phase affect the fuel ignition quality. Chemiluminescence images of iso-octane show a weak and uniform light emission during this phase. This is followed by the main high-temperature heat-release (HTHR) phase. Finally, a ''burnout'' phase was observed, with very weak uniform emission and near-zero heat-release rate (HRR). To better understand these combustion phases, chemiluminescence spectroscopy and chemical-kinetic analysis were applied for the single-stage ignition fuel, iso-octane, and the two-stage fuel, PRF80. For both fuels, the spectrum obtained during the ITHR phase was dominated by formaldehyde chemiluminescence. This was similar to the LTHR spectrum of PRF80, but the emission intensity and the temperature were much higher, indicating differences between the ITHR and LTHR phases. Chemical-kinetic modeling clarified the differences and similarities between the LTHR and ITHR phases and the cause of the enhanced ITHR with PRF80. The HTHR spectra for both fuels were dominated by a broad CO continuum with some contribution from bands of HCO, CH, and OH. The modeling showed that the CO+ O{yields}CO{sub 2}+h{nu} reaction responsible for the CO continuum emission tracks the HTHR well, explaining the strong correlation observed experimentally between the total chemiluminescence and HRR during the HTHR phase. It also showed that the CO continuum does

  12. Portable Solid Phase Micro-Extraction Coupled with Ion Mobility Spectrometry System for On-Site Analysis of Chemical Warfare Agents and Simulants in Water Samples

    PubMed Central

    Yang, Liu; Han, Qiang; Cao, Shuya; Yang, Jie; Yang, Junchao; Ding, Mingyu

    2014-01-01

    On-site analysis is an efficient approach to facilitate analysis at the location of the system under investigation as it can result in more accurate, more precise and quickly available analytical data. In our work, a novel self-made thermal desorption based interface was fabricated to couple solid-phase microextraction with ion mobility spectrometry for on-site water analysis. The portable interface can be connected with the front-end of an ion mobility spectrometer directly without other modifications. The analytical performance was evaluated via the extraction of chemical warfare agents and simulants in water samples. Several parameters including ionic strength and extraction time have been investigated in detail. The application of the developed method afforded satisfactory recoveries ranging from 72.9% to 114.4% when applied to the analysis of real water samples. PMID:25384006

  13. Portable solid phase micro-extraction coupled with ion mobility spectrometry system for on-site analysis of chemical warfare agents and simulants in water samples.

    PubMed

    Yang, Liu; Han, Qiang; Cao, Shuya; Yang, Jie; Yang, Junchao; Ding, Mingyu

    2014-01-01

    On-site analysis is an efficient approach to facilitate analysis at the location of the system under investigation as it can result in more accurate, more precise and quickly available analytical data. In our work, a novel self-made thermal desorption based interface was fabricated to couple solid-phase microextraction with ion mobility spectrometry for on-site water analysis. The portable interface can be connected with the front-end of an ion mobility spectrometer directly without other modifications. The analytical performance was evaluated via the extraction of chemical warfare agents and simulants in water samples. Several parameters including ionic strength and extraction time have been investigated in detail. The application of the developed method afforded satisfactory recoveries ranging from 72.9% to 114.4% when applied to the analysis of real water samples. PMID:25384006

  14. LSENS, A General Chemical Kinetics and Sensitivity Analysis Code for Homogeneous Gas-Phase Reactions. Part 2; Code Description and Usage

    NASA Technical Reports Server (NTRS)

    Radhakrishnan, Krishnan; Bittker, David A.

    1994-01-01

    LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part II of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part II describes the code, how to modify it, and its usage, including preparation of the problem data file required to execute LSENS. Code usage is illustrated by several example problems, which further explain preparation of the problem data file and show how to obtain desired accuracy in the computed results. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Part I (NASA RP-1328) derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved by LSENS. Part III (NASA RP-1330) explains the kinetics and kinetics-plus-sensitivity-analysis problems supplied with LSENS and presents sample results.

  15. Polycyclic organic material (POM) in urban air. Fractionation, chemical analysis and genotoxicity of particulate and vapour phases in an industrial town in Finland

    NASA Astrophysics Data System (ADS)

    Pyysalo, Heikki; Tuominen, Jari; Wickström, Kim; Skyttä, Eija; Tikkanen, Leena; Salomaa, Sisko; Sorsa, Marja; Nurmela, Tuomo; Mattila, Tiina; Pohjola, Veijo

    Polycyclic organic material (POM) was collected by high-volume sampling on filter and on XAD-2 resin from the air of a small industrial town in Finland. Concurrent chemical analysis and the assays for genotoxic activity were performed on the particulate and the vapour phases of ambient air POM and their chemical fractions. Furthermore, correlations between seasonal meteorological parameters and POM concentrations were studied to reveal characteristic POM profiles for various emission sources. The range of total POM concentrations varied from 115 to 380 ng m -3 in late spring and from 17 to 83 ng m -3 in early winter. No direct correlation of ambient POM was seen with the temperature, but rather with the wind direction from various emission sources. Especially the low molecular weight compounds were associated with wind direction from industrial sources. Genotoxic activity, as detected by the Ames Salmonella/microsome test and the SCE assay in CHO cells, was found not only in the paniculate phase samples but also in the vapour phase. The polar fractions of some of the samples showed genotoxic activity, and also direct mutagenicity was observed with both the assay systems; these facts support the significance of compounds other than conventional polycyclic aromatic hydrocarbons (PAH) in the samples.

  16. Chemical and Thermal Analysis

    NASA Technical Reports Server (NTRS)

    Bulluck, J. W.; Rushing, R. A.; Thornton, C. P.

    1996-01-01

    Work has included significant research in several areas aimed at further clarification of the aging and chemical failure mechanism of thermoplastics (PVDF or Tefzel) for pipes. Among the areas investigated were the crystallinity changes associated with both the Coflon and Tefzel after various simulated environmental exposures using X-Ray diffraction analysis. We have found that significant changes in polymer crystallinity levels occur as a function of the exposures. These crystallinity changes may have important consequences on the fracture, fatigue, tensile, and chemical resistance of the materials. We have also noted changes in the molecular weight distribution of the Coflon material using a dual detector Gel Permeation Analysis. Again these changes may result in variation in the mechanical and chemical properties in the material. We conducted numerous analytical studies with methods including X-Ray Diffraction, Gel Permeation Chromatography, Fourier Transform Infrared Spectroscopy, Thermogravimetric Analysis, and Differential Scanning Calorimetry. We investigated a number of aged samples of both Tefzel and Coflon that were forwarded from MERL. Pressurized tests were performed in a modified Fluid G, which we will call G2. In this case the ethylene diamine concentration was increased to 3 percent in methanol. Coflon pipe sections and powdered Coflon were exposed in pressure cells at 1700 psi at three separate test temperatures, 70 C, 110 C, and 130 C. The primary purpose of the pressure tests in Fluid G2 was to further elucidate the aging mechanism of PVDF degradation.

  17. Chemical and Thermal Analysis

    NASA Technical Reports Server (NTRS)

    Bulluck, J. W.; Rushing, R. A.

    1997-01-01

    Work during the past three years has included significant research in several areas aimed at further clarification of the aging and chemical failure mechanism of thermoplastics (PVDF or Tefzel) for pipes. Among the areas investigated were the crystallinity changes associated with both the Coflon and Tefzel after various simulated environmental exposures using X-Ray diffraction analysis. We have found that significant changes in polymer crystallinity levels occur as a function of the exposures. These crystallinity changes may have important consequences on the fracture, fatigue, tensile, and chemical resistance of the materials. We have also noted changes in the molecular weight distribution and the increased crosslinking of the Coflon material using Gel Permeation Chromatographic Analysis. Again these changes may result in variations in the mechanical and chemical properties in the material. We conducted numerous analytical studies with methods including X-ray Diffraction, Gel Permeation Chromatography, Fourier Transform Infrared Spectroscopy, and Differential Scanning Calorimetry. We investigated a plethora of aged samples of both Tefzel and Coflon that were forwarded from MERL. Pressurized tests were performed on powdered PVDF in a modified Fluid A, which we will call A-2. In this case the ethylene diamine concentration was increased to 3 percent in methanol. Coflon pipe sections and powdered Coflon were exposed in pressure cells at 1700 psi at three separate test temperatures.

  18. Chemical and Thermal Analysis

    NASA Technical Reports Server (NTRS)

    Bulluck, J. W.; Rushing, R. A.

    1994-01-01

    Thermal decomposition activation energies have been determined using two methods of Thermogravimetric Analysis (TGA), with good correlation being obtained between the two techniques. Initial heating curves indicated a two-component system for Coflon (i.e. polymer plus placticizer) but a single component system for Tefzel. Two widely differing activation energies were for Coflon supported this view, 15 kcl/mol being associated with plasticizer, and 40 kcal/mol with polymer degradation. With Tefzel, values were 40-45 kcal/mol, the former perhaps being associated with a low molecular weight fraction. Appropriate acceleration factors have been determined. Thermomechanical Analysis (TMA) has shown considerable dimensional change during temperature cycles. For unaged pipe sections heating to 100 C and then holding the temperature resulted in a stable thickness increase of 2%, whereas the Coflon thickness decreased continuously, reaching -4% in 2.7 weeks. Previously strained tensile bars of Tefzel expanded on cooling during TMA. SEM performed on H2S-aged Coflon samples showed significant changes in both physical and chemical nature. The first may have resulted from explosive decompression after part of the aging process. Chemically extensive dehydrofluorination was indicated, and sulfur was present as a result of the aging. These observations indicate that chemical attack of PVDF can occur in some circumstances.

  19. Application of modern online instrumentation for chemical analysis of gas and particulate phases of exhaust at the European Commission heavy-duty vehicle emission laboratory.

    PubMed

    Adam, T W; Chirico, R; Clairotte, M; Elsasser, M; Manfredi, U; Martini, G; Sklorz, M; Streibel, T; Heringa, M F; Decarlo, P F; Baltensperger, U; De Santi, G; Krasenbrink, A; Zimmermann, R; Prevot, A S H; Astorga, C

    2011-01-01

    The European Commission recently established a novel test facility for heavy-duty vehicles to enhance more sustainable transport. The facility enables the study of energy efficiency of various fuels/scenarios as well as the chemical composition of evolved exhaust emissions. Sophisticated instrumentation for real-time analysis of the gas and particulate phases of exhaust has been implemented. Thereby, gas-phase characterization was carried out by a Fourier transform infrared spectrometer (FT-IR; carbonyls, nitrogen-containing species, small hydrocarbons) and a resonance-enhanced multiphoton ionization time-of-flight mass spectrometer (REMPI-TOFMS; monocyclic and polycyclic aromatic hydrocarbons). For analysis of the particulate phase, a high-resolution time-of-flight aerosol mass spectrometer (HR-TOF-AMS; organic matter, chloride, nitrate), a condensation particle counter (CPC; particle number), and a multiangle absorption photometer (MAAP; black carbon) were applied. In this paper, the first application of the new facility in combination with the described instruments is presented, whereby a medium-size truck was investigated by applying different driving cycles. The goal was simultaneous chemical characterization of a great variety of gaseous compounds and particulate matter in exhaust on a real-time basis. The time-resolved data allowed new approaches to view the results; for example, emission factors were normalized to time-resolved consumption of fuel and were related to emission factors evolved during high speeds. Compounds could be identified that followed the fuel consumption, others showed very different behavior. In particular, engine cold start, engine ignition (unburned fuel), and high-speed events resulted in unique emission patterns. PMID:21126058

  20. Chemical Shift Induced Phase Errors in Phase Contrast MRI

    PubMed Central

    Middione, Matthew J.; Ennis, Daniel B.

    2012-01-01

    Phase contrast magnetic resonance imaging (PC-MRI) is subject to numerous sources of error, which decrease clinical confidence in the reported measures. This work outlines how stationary perivascular fat can impart a significant chemical shift induced PC-MRI measurement error using computational simulations, in vitro, and in vivo experiments. This chemical shift error does not subtract in phase difference processing, but can be minimized with proper parameter selection. The chemical shift induced phase errors largely depend on both the receiver bandwidth (BW) and the TE. Both theory and an in vivo comparison of the maximum difference in net forward flow between vessels with and without perivascular fat indicated that the effects of chemically shifted perivascular fat are minimized by the use of high BW (814 Hz/px) and an in-phase TE (HBW-TEIN). In healthy volunteers (N=10) HBW-TEIN significantly improves intrapatient net forward flow agreement compared to low BW (401 Hz/px) and a mid-phase TE as indicated by significantly decreased measurement biases and limits of agreement for the ascending aorta (1.8±0.5 mL vs. 6.4±2.8 mL, P=0.01), main pulmonary artery (2.0±0.9 mL vs. 11.9±5.8 mL, P=0.04), the left pulmonary artery (1.3±0.9 mL vs. 5.4±2.5 mL, P=0.003), and all vessels (1.7±0.8 mL vs. 7.2±4.4 mL, P=0.001). PMID:22488490

  1. Chemical and Thermal Analysis

    NASA Technical Reports Server (NTRS)

    Bulluck, J. W.; Rushing, R. A.

    1995-01-01

    During the past six months we have conducted significant research in several domains in order to clarify and understanding the aging and chemical failure mechanism of thermoplastics (PVDF or Tefzel) for pipes. We organized numerous analytical studies with methods including Fourier Transform Infrared Spectroscopy, Dynamic Mechanical Analysis, Differential Scanning Calorimetry, and Stress Relaxation experiments. In addition we have reanalyzed previous thermogravimetric data concerning the rate of deplasticization of Coflon pipe. We investigated a number of aged samples of both Tefzel and Coflon that were forwarded from MERL. We conducted stress relaxation experiments of Coflon pipe at several temperatures and determined an activation energy. We also examined the dynamic mechanical response PVDF during deplasticization and during methanol plasticization. We performed numerous DSC analyses to research the changing crystalline morphology. We have noted significant changes in crystallinity upon aging for both PVDF and Tefzel. Little variation in elemental composition was noted for many of the aged Coflon and Tefzel samples tested.

  2. Chemical Sensing in Process Analysis.

    ERIC Educational Resources Information Center

    Hirschfeld, T.; And Others

    1984-01-01

    Discusses: (1) rationale for chemical sensors in process analysis; (2) existing types of process chemical sensors; (3) sensor limitations, considering lessons of chemometrics; (4) trends in process control sensors; and (5) future prospects. (JN)

  3. Direct quantitative analysis of organic compounds in the gas and particle phase using a modified atmospheric pressure chemical ionization source in combination with ion trap mass spectrometry.

    PubMed

    Warscheid, Bettina; Kückelmann, Ulrich; Hoffmann, Thorsten

    2003-03-15

    A slightly modified atmospheric pressure chemical ionization source is employed for direct quantitative analysis of volatile or semivolatile organic compounds in air. The method described here is based on the direct introduction of an analyte in the gas or particle phase, or both, into the ion source of a commercial ion trap mass spectrometer. For quantitation, a standard solution is directly transferred into the vaporizer unit of the ion source via a deactivated fused-silica capillary by using the sheath liquid syringe pump, which is part of the mass spectrometer. The standard addition procedure is conducted by varying the pump rate of a diluted solution of the standard compound in methanol/water. A N2 sheath gas flow is applied for optimal vaporization and mixing with the analyte gas stream. By performing detailed reagent ion monitoring experiments, it is shown that the relative signal intensity of [M + H]+ ions is dependent on the relative humidity of the analyte gas stream as well as the composition and concentration of CI reagent ions. The method is validated by a comparison of the standard addition results with a calibration test gas of known concentration. To demonstrate the potential of atmospheric pressure chemical ionization mass spectrometry as a quantitative analytical technique for on-line investigations, a tropospherically relevant reaction is carried out in a 493-L reaction chamber at atmospheric pressure and 296 K in synthetic air at 50% relative humidity. Finally, the applicability of the technique to rapidly differentiate between analytes in the gas and particle phase is demonstrated. PMID:12659203

  4. Quantum chemical analysis of the energy of proton transfer from phenol and chlorophenols to H2O in the gas phase and in aqueous solution

    NASA Astrophysics Data System (ADS)

    Schüürmann, Gerrit

    1998-12-01

    Proton transfer energies of phenol and 14 chlorophenols with H2O as a base are analyzed in the gas phase and in solution using quantum chemical methods at the semiempirical and ab initio level of computation. The effect of aqueous solution was accounted for by applying the density functional theory (DFT) implementation of the conductor-like screening model (COSMO) as well as semiempirical continuum-solvation models. The results reveal substantial and systematic overestimations of the free energies of proton transfer as derived from experimental solution-phase pKa data. This can be traced back to both deficiencies in the current model parameterization as well as to limitations of the underlying gas-phase quantum chemical models, which is further illustrated by additional complete-basis-set (CBS) calculations for the proton transfer reaction with phenol. In contrast, the relative pKa trend is reflected well by COSMO-DFT calculations with correlation coefficients (adjusted for degrees of freedom) of 0.96. Decomposition of the dissociation energy in aqueous solution into a gas-phase term and a term summarizing the solvation contributions provides new insights into the effect of solvation on proton transfer energies, and yields mechanistic explanations for the observed differences in the gas-phase and solution-phase acidity orders of various subgroups of the compounds.

  5. Evaluation of Chemical Interactions between Small Molecules in the Gas Phase Using Chemical Force Microscopy

    PubMed Central

    Lee, Jieun; Ju, Soomi; Kim, In Tae; Jung, Sun-Hwa; Min, Sun-Joon; Kim, Chulki; Sim, Sang Jun; Kim, Sang Kyung

    2015-01-01

    Chemical force microscopy analyzes the interactions between various chemical/biochemical moieties in situ. In this work we examined force-distance curves and lateral force to measure the interaction between modified AFM tips and differently functionalized molecular monolayers. Especially for the measurements in gas phase, we investigated the effect of humidity on the analysis of force-distance curves and the images in lateral force mode. Flat chemical patterns composed of different functional groups were made through micro-contact printing and lateral force mode provided more resolved analysis of the chemical patterns. From the images of 1-octadecanethiol/11-mercapto-1-undecanoic acid patterns, the amine group functionalized tip brought out higher contrast of the patterns than an intact silicon nitride tip owing to the additional chemical interaction between carboxyl and amine groups. For more complex chemical interactions, relative chemical affinities toward specific peptides were assessed on the pattern of 1-octadecanethiol/phenyl-terminated alkanethiol. The lateral image of chemical force microscopy reflected specific preference of a peptide to phenyl group as well as the hydrophobic interaction. PMID:26690165

  6. Chemical substructure analysis in toxicology

    SciTech Connect

    Beauchamp, R.O. Jr.

    1990-12-31

    A preliminary examination of chemical-substructure analysis (CSA) demonstrates the effective use of the Chemical Abstracts compound connectivity file in conjunction with the bibliographic file for relating chemical structures to biological activity. The importance of considering the role of metabolic intermediates under a variety of conditions is illustrated, suggesting structures that should be examined that may exhibit potential activity. This CSA technique, which utilizes existing large files accessible with online personal computers, is recommended for use as another tool in examining chemicals in drugs. 2 refs., 4 figs.

  7. Application of a high surface area solid-phase microextraction air sampling device: collection and analysis of chemical warfare agent surrogate and degradation compounds.

    PubMed

    Stevens, Michael E; Tipple, Christopher A; Smith, Philip A; Cho, David S; Mustacich, Robert V; Eckenrode, Brian A

    2013-09-17

    This work examines a recently improved, dynamic air sampling technique, high surface area solid-phase microextraction (HSA-SPME), developed for time-critical, high-volume sampling and analysis scenarios. The previously reported HSA-SPME sampling device, which provides 10-fold greater surface area compared to commercially available SPME fibers, allowed for an increased analyte uptake per unit time relative to exhaustive sampling through a standard sorbent tube. This sampling device has been improved with the addition of a type-K thermocouple and a custom heater control circuit for direct heating, providing precise (relative standard deviation ∼1%) temperature control of the desorption process for trapped analytes. Power requirements for the HSA-SPME desorption process were 30-fold lower than those for conventional sorbent-bed-based desorption devices, an important quality for a device that could be used for field analysis. Comparisons of the HSA-SPME device when using fixed sampling times for the chemical warfare agent (CWA) surrogate compound, diisopropyl methylphosphonate (DIMP), demonstrated that the HSA-SPME device yielded a greater chromatographic response (up to 50%) relative to a sorbent-bed method. Another HSA-SPME air sampling approach, in which two devices are joined in tandem, was also evaluated for very rapid, low-level, and representative analysis when using discrete sampling times for the compounds of interest. The results indicated that subparts per billion by volume concentration levels of DIMP were detectable with short sampling times (∼15 s). Finally, the tandem HSA-SPME device was employed for the headspace sampling of a CWA degradation compound, 2-(diisopropylaminoethyl) ethyl sulfide, present on cloth material, which demonstrated the capability to detect trace amounts of a CWA degradation product that is estimated to be less volatile than sarin. The rapid and highly sensitive detection features of this device may be beneficial in decision

  8. Laser Chemical Analysis.

    ERIC Educational Resources Information Center

    Zare, Richard N.

    1984-01-01

    Reviews applications of laser methods to analytical problems, selecting examples from multiphoton ionization and fluorescence analysis. Indicates that laser methodologies promise to improve dramatically the detection of trace substances embedded in "real" matrices, giving the analyst a most powerful means for determining the composition of…

  9. Solid-phase microextraction low temperature plasma mass spectrometry for the direct and rapid analysis of chemical warfare simulants in complex mixtures.

    PubMed

    Dumlao, Morphy C; Jeffress, Laura E; Gooding, J Justin; Donald, William A

    2016-06-21

    Solid-phase microextraction (SPME) is directly integrated with low temperature plasma ionisation mass spectrometry to rapidly detect organophosphate chemical warfare agent simulants and their hydrolysis products in chemical mixtures, including urine. In this sampling and ionization method, the fibre serves: (i) to extract molecules from their native environment, and (ii) as the ionization electrode that is used to desorb and ionize molecules directly from the SPME surface. By use of a custom fabricated SPME fibre consisting of a stainless steel needle coated with a Linde Type A (LTA) zeolitic microporous material and low temperature plasma mass spectrometry, protonated dimethyl methylphosphonate (DMMP), diethyl ethylphosphonate (DEEP) and pinacolyl methylphosphonic acid (PinMPA) can be detected at less than 100 ppb directly in water and urine. Organophosphates were not readily detected by this approach using an uncoated needle in negative control experiments. The use of the LTA coating significantly outperformed the use of a high alumina Zeolite Socony Mobil-5 (ZSM-5) coating of comparable thickness that is significantly less polar than LTA. By conditioning the LTA probe by immersion in an aqueous CuSO4 solution, the ion abundance for protonated DMMP increased by more than 300% compared to that obtained without any conditioning. Sample recovery values were between 96 and 100% for each analyte. The detection of chemical warfare agent analogues and hydrolysis products required less than 2 min per sample. A key advantage of this sampling and ionization method is that analyte ions can be directly and rapidly sampled from chemical mixtures, such as urine and seawater, without sample preparation or chromatography for sensitive detection by mass spectrometry. This ion source should prove beneficial for portable mass spectrometry applications because relatively low detection limits can be obtained without the use of compressed gases, fluid pumps, and lasers. Moreover, the

  10. New phase formation in titanium aluminide during chemical etching

    SciTech Connect

    Takasaki, Akito; Ojima, Kozo; Taneda, Youji . Dept. of Mathematics and Physics)

    1994-05-01

    A chemical etching technique is widely used for metallographic observation. Because this technique is based on a local corrosion phenomenon on a sample, the etching mechanism, particularly for two-phase alloys, can be understood by electrochemical consideration. This paper describes formation of a new phase in a Ti-45Al (at.%) titanium aluminide during chemical etching, and the experimental results are discussed electrochemically.

  11. Analysis of Phenacylester Derivatives of Fatty Acids from Human Skin Surface Sebum by Reversed-Phase HPLC: Chromatographic Mobility as a Function of Physico-Chemical Properties

    PubMed Central

    Bodoprost, Juliana; Rosemeyer, Helmut

    2007-01-01

    A set of 13 fatty acids was transformed into their phenacyl esters by reaction with phenacyl bromide in acetonitrile using 18-crown-6 as phase-transfer catalyst. Conditions for the RP-18 HPL chromatographic separation of most of the esters has been worked out. Using this standard the fatty acid spectra from skin surface sebum lipids of 17 test persons was taken after microwave-assisted hydrolysis, neutralization and extraction with n-hexane. Quantitative evaluation of the chromatograms exhibits that oleic acid predominates in the sebum of all test persons. In the second part of the work the chromatographic mobility (RE values) of fatty acid phenacyl esters is correlated with calculated physico-chemical parameters of the corresponding acids. The best linear correlation was found between the RE and the logP values. This is helpful for the structural elucidation of un-identified fatty acids in a chromatogram.

  12. USArray Regional Phase Analysis

    NASA Astrophysics Data System (ADS)

    Buehler, J. S.; Shearer, P. M.

    2014-12-01

    The regional Pn and Sn phases, which are typically described as headwaves that propagate in the uppermost mantle, are sensitive to heterogeneities in the mantle lid and complement other seismic studies with poorer vertical resolution at this depth. We have experimented with a variety of approaches to image the velocity structure and anisotropy in the western U.S., starting with separate Pn and Sn time-term tomographies, but also localized cross-correlation and stacking approaches that benefit from the regular USArray station arrangement. Later we combined the data sets for joint Pn-Sn inversions and the resulting Vp/Vs maps provide further insight into the nature of the seismic anomalies. Now that USArray has reached the east coast, we are updating our models to include the cumulative station footprint. The sparser source distribution in the eastern U.S., and the resulting longer ray paths, provide new challenges and justify the inclusion of additional parameters that account for the velocity gradient in the mantle lid. Our results show generally higher Pn velocities in the eastern U.S., but we observe patches of lower velocities around the New Madrid seismic zone and below the eastern Appalachians. We find that the Pn fast axes generally do not agree with SKS splitting orientations, suggesting significant vertical changes in anisotropy in the upper mantle. For example, the circular pattern of the fast polarization direction of SKS in the western U.S. is much less pronounced in the Pn results, and in the eastern U.S. the dominant Pn fast direction is approximately north-south, whereas the SKS fast polarizations are oriented roughly parallel to the absolute plate motion direction. Since Pn and Sn travel through the crust, they can provide additional information on crustal thickness. In several regions our results and estimates from receiver function studies are inconsistent. For example, beneath the Colorado Plateau our crustal thickness estimates are about 35-40 km

  13. Evaluation of Wet Chemical ICP-AES Elemental Analysis Methods usingSimulated Hanford Waste Samples-Phase I Interim Report

    SciTech Connect

    Coleman, Charles J.; Edwards, Thomas B.

    2005-04-30

    The wet chemistry digestion method development for providing process control elemental analyses of the Hanford Tank Waste Treatment and Immobilization Plant (WTP) Melter Feed Preparation Vessel (MFPV) samples is divided into two phases: Phase I consists of: (1) optimizing digestion methods as a precursor to elemental analyses by ICP-AES techniques; (2) selecting methods with the desired analytical reliability and speed to support the nine-hour or less turnaround time requirement of the WTP; and (3) providing baseline comparison to the laser ablation (LA) sample introduction technique for ICP-AES elemental analyses that is being developed at the Savannah River National Laboratory (SRNL). Phase II consists of: (1) Time-and-Motion study of the selected methods from Phase I with actual Hanford waste or waste simulants in shielded cell facilities to ensure that the methods can be performed remotely and maintain the desired characteristics; and (2) digestion of glass samples prepared from actual Hanford Waste tank sludge for providing comparative results to the LA Phase II study. Based on the Phase I testing discussed in this report, a tandem digestion approach consisting of sodium peroxide fusion digestions carried out in nickel crucibles and warm mixed-acid digestions carried out in plastic bottles has been selected for Time-and-Motion study in Phase II. SRNL experience with performing this analytical approach in laboratory hoods indicates that well-trained cell operator teams will be able to perform the tandem digestions in five hours or less. The selected approach will produce two sets of solutions for analysis by ICP-AES techniques. Four hours would then be allocated for performing the ICP-AES analyses and reporting results to meet the nine-hour or less turnaround time requirement. The tandem digestion approach will need to be performed in two separate shielded analytical cells by two separate cell operator teams in order to achieve the nine-hour or less turnaround

  14. Laser Induced Chemical Liquid Phase Deposition (LCLD)

    SciTech Connect

    Nanai, Laszlo; Balint, Agneta M.

    2012-08-17

    Laser induced chemical deposition (LCLD) of metals onto different substrates attracts growing attention during the last decade. Deposition of metals onto the surface of dielectrics and semiconductors with help of laser beam allows the creation of conducting metal of very complex architecture even in 3D. In the processes examined the deposition occurs from solutions containing metal ions and reducing agents. The deposition happens in the region of surface irradiated by laser beam (micro reactors). Physics -chemical reactions driven by laser beam will be discussed for different metal-substrate systems. The electrical, optical, mechanical properties of created interfaces will be demonstrated also including some practical-industrial applications.

  15. Receptors useful for gas phase chemical sensing

    DOEpatents

    Jaworski, Justyn W; Lee, Seung-Wuk; Majumdar, Arunava; Raorane, Digvijay A

    2015-02-17

    The invention provides for a receptor, capable of binding to a target molecule, linked to a hygroscopic polymer or hydrogel; and the use of this receptor in a device for detecting the target molecule in a gaseous and/or liquid phase. The invention also provides for a method for detecting the presence of a target molecule in the gas phase using the device. In particular, the receptor can be a peptide capable of binding a 2,4,6-trinitrotoluene (TNT) or 2,4,-dinitrotoluene (DNT).

  16. Chemical Analysis of Single Cells

    NASA Astrophysics Data System (ADS)

    Borland, Laura M.; Kottegoda, Sumith; Phillips, K. Scott; Allbritton, Nancy L.

    2008-07-01

    Chemical analysis of single cells requires methods for quickly and quantitatively detecting a diverse array of analytes from extremely small volumes (femtoliters to nanoliters) with very high sensitivity and selectivity. Microelectrophoretic separations, using both traditional capillary electrophoresis and emerging microfluidic methods, are well suited for handling the unique size of single cells and limited numbers of intracellular molecules. Numerous analytes, ranging from small molecules such as amino acids and neurotransmitters to large proteins and subcellular organelles, have been quantified in single cells using microelectrophoretic separation techniques. Microseparation techniques, coupled to varying detection schemes including absorbance and fluorescence detection, electrochemical detection, and mass spectrometry, have allowed researchers to examine a number of processes inside single cells. This review also touches on a promising direction in single cell cytometry: the development of microfluidics for integrated cellular manipulation, chemical processing, and separation of cellular contents.

  17. Phase diagram of dynamical twisted-mass Wilson fermions at finite isospin chemical potential

    NASA Astrophysics Data System (ADS)

    Janssen, Oliver; Kieburg, Mario; Splittorff, K.; Verbaarschot, Jacobus J. M.; Zafeiropoulos, Savvas

    2016-05-01

    We consider the phase diagram of twisted-mass Wilson fermions of two-flavor QCD in the parameter space of the quark mass, the isospin chemical potential, the twist angle and the lattice spacing. This work extends earlier studies in the continuum and those at zero chemical potential. We evaluate the phase diagram as well as the spectrum of the (pseudo-)Goldstone bosons using the chiral Lagrangian for twisted-mass Wilson fermions at nonzero isospin chemical potential. The phases are obtained from a mean field analysis. At zero twist angle we find that already an infinitesimal isospin chemical potential destroys the Aoki phase. The reason is that in this phase we have massless Goldstone bosons with a nonzero isospin charge. At finite twist angle, only two different phases are present—one phase which is continuously connected to the Bose condensed phase at nonzero chemical potential, and another phase which is continuously connected to the normal phase. For either zero or maximal twist, the phase diagram is more complicated, as the saddle-point equations allow for more solutions.

  18. Phase of the Fermion Determinant at Nonzero Chemical Potential

    SciTech Connect

    Splittorff, K.; Verbaarschot, J. J. M.

    2007-01-19

    We show that in the microscopic domain of QCD (also known as the {epsilon} domain) at nonzero chemical potential the average phase factor of the fermion determinant is nonzero for {mu}chemical potential. This follows from the chiral Lagrangian that describes the low-energy limit of the expectation value of the phase factor. Explicit expressions for the average phase factor are derived using a random matrix formulation of the zero momentum limit of this chiral Lagrangian.

  19. Chemical analysis of LARC-160 polyimide

    NASA Technical Reports Server (NTRS)

    Dynes, P. J.

    1980-01-01

    As part of a detailed NASA-sponsored study of chemical composition/property sensitivity of the LARC-160 polymerization of monomeric reactants (PMR) polyimide system, a number of liquid chromatographic techniques have been employed. The ester monomers in this system are characterized by a reverse-phase ion-suppression method. Mono, di, and triesters of the 3,3',4,4'-benzophenonetetracarboxylic acid ingredient are identified and their isomeric forms resolved. The 5-norbornene-2,3-dicarboxylic acid ester (nadic ester) endcapper is detected by low wavelength ultraviolet sensing. A second method, reverse-phase ion-pair chromatography, is employed for determining unreacted amines. The extent of resin B-staging is monitored through analysis of the ester/amine oligomers.

  20. Updated Chemical Kinetics and Sensitivity Analysis Code

    NASA Technical Reports Server (NTRS)

    Radhakrishnan, Krishnan

    2005-01-01

    An updated version of the General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code has become available. A prior version of LSENS was described in "Program Helps to Determine Chemical-Reaction Mechanisms" (LEW-15758), NASA Tech Briefs, Vol. 19, No. 5 (May 1995), page 66. To recapitulate: LSENS solves complex, homogeneous, gas-phase, chemical-kinetics problems (e.g., combustion of fuels) that are represented by sets of many coupled, nonlinear, first-order ordinary differential equations. LSENS has been designed for flexibility, convenience, and computational efficiency. The present version of LSENS incorporates mathematical models for (1) a static system; (2) steady, one-dimensional inviscid flow; (3) reaction behind an incident shock wave, including boundary layer correction; (4) a perfectly stirred reactor; and (5) a perfectly stirred reactor followed by a plug-flow reactor. In addition, LSENS can compute equilibrium properties for the following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. For static and one-dimensional-flow problems, including those behind an incident shock wave and following a perfectly stirred reactor calculation, LSENS can compute sensitivity coefficients of dependent variables and their derivatives, with respect to the initial values of dependent variables and/or the rate-coefficient parameters of the chemical reactions.

  1. Ultrarapid mutation detection by multiplex, solid-phase chemical cleavage

    SciTech Connect

    Rowley, G.; Saad, S.; Giannelli, F.; Green, P.M.

    1995-12-10

    The chemical cleavage of mismatches in heteroduplexes formed by probe and test DNA detects and locates any sequence change in long DNA segments ({approximately}1.8 kb), and its efficiency has been well tested in the analysis of both average (e.g., coagulation factor IX) and large, complex genes (e.g., coagulation factor VIII and dystrophin). In the latter application RT/PCR products allow the examination of all essential sequences of the gene in a minimum number of reactions. We use two specific chemical reactants (hydroxylamine and osmium tetroxide) and piperidine cleavage of the above procedure to develop a very fast mutation screening method. This is based on: (1) 5{prime} or internal fluorescent labeling to allow concurrent screening of three to four DNA fragments and (2) solid-phase chemistry to use a microliter format and reduce the time required for the procedure, from amplification of sequence to gel loading inclusive, to one person-working-day. We test the two variations of the method, one entailing 5{prime} labeling of probe DNA and the other uniform labeling of both probe and target DNA, by detecting 114 known hemophilia B (coagulation factor IX) mutations and by analyzing 129 new patients. Uniform labeling of both probe and target DNA prior to formation of the heteroduplexes leads to almost twofold redundancy in the ability to detect mutations. Alternatively, the latter procedure may offer very efficient though less than 100% screening for sequence changes with only hydroxylamine. The full method with two chemical reactions (hydroxylamine and osmium tetroxide) should allow one person to screen with virtually 100% accuracy more than 300 kb of sequence in three ABI 373 gels in 1 day. 26 refs., 7 figs., 1 tab.

  2. Theory, Image Simulation, and Data Analysis of Chemical Release Experiments

    NASA Technical Reports Server (NTRS)

    Wescott, Eugene M.

    1994-01-01

    The final phase of Grant NAG6-1 involved analysis of physics of chemical releases in the upper atmosphere and analysis of data obtained on previous NASA sponsored chemical release rocket experiments. Several lines of investigation of past chemical release experiments and computer simulations have been proceeding in parallel. This report summarizes the work performed and the resulting publications. The following topics are addressed: analysis of the 1987 Greenland rocket experiments; calculation of emission rates for barium, strontium, and calcium; the CRIT 1 and 2 experiments (Collisional Ionization Cross Section experiments); image calibration using background stars; rapid ray motions in ionospheric plasma clouds; and the NOONCUSP rocket experiments.

  3. PWR steam generator chemical cleaning. Phase II. Final report

    SciTech Connect

    Not Available

    1980-01-01

    Two techniques believed capable of chemically dissolving the corrosion products in the annuli between tubes and support plates were developed in laboratory work in Phase I of this project and were pilot tested in Indian Point Unit No. 1 steam generators. In Phase II, one of the techniques was shown to be inadequate on an actual sample taken from an Indian Point Unit No. 2 steam generator. The other technique was modified slightly, and it was demonstrated that the tube/support plate annulus could be chemically cleaned effectively.

  4. Using the ToxMiner Database for a Network Analysis of Linkage between ToxCast Phase I Chemicals and Thyroid Related Disease Outcomes

    EPA Science Inventory

    The US EPA ToxCast program is using in vitro, high-throughput screening (HTS) to profile and model the bioactivity of environmental chemicals. The main goal of the ToxCast program is to generate predictive signatures of toxicity that ultimately provide rapid and cost-effective me...

  5. Application of the ToxMiner Database: Network Analysis of Linkage between ToxCast Phase I Chemicals and Thyroid Related Disease Outcomes

    EPA Science Inventory

    The US EPA ToxCast program is using in vitro HTS (High-Throughput Screening) methods to profile and model bioactivity of environmental chemicals. The main goals of the ToxCast program are to generate predictive signatures of toxicity, and ultimately provide rapid and cost-effecti...

  6. Summer Research Institute Interfacial and Condensed Phase Chemical Physics

    SciTech Connect

    Barlow, Stephan E.

    2004-10-01

    Pacific Northwest National Laboratory (PNNL) hosted its first annual Summer Research Institute in Interfacial and Condensed Phase Chemical Physics from May through September 2004. During this period, fourteen PNNL scientists hosted sixteen young scientists from eleven different universities. Of the sixteen participants, fourteen were graduate students; one was transitioning to graduate school; and one was a university faculty member.

  7. Quantitative Infrared Spectra of Vapor Phase Chemical Agents

    SciTech Connect

    Sharpe, Steven W.; Johnson, Timothy J.; Chu, P M.; Kleimeyer, J; Rowland, Brad; Gardner, Patrick J.

    2003-04-21

    Quantitative high resolution (0.1 cm -1) infrared spectra have been acquired for a number of pressure broadened (101.3 KPa N2), vapor phase chemicals including: Sarin (GB), Soman (GD), Tabun (GA), Cyclosarin (GF), VX, nitrogen mustard (HN3), sulfur mustard (HD) and Lewisite (L).

  8. Determination of QCD phase diagram from the imaginary chemical potential

    NASA Astrophysics Data System (ADS)

    Yuji, Sakai; Kouji, Kashiwa; Hiroaki, Kouno; Masanobu, Yahiro

    2009-10-01

    Lattice QCD has the well-known sign problem at real chemical potential. An approach to circumvent the problem is the analytic continuation to real chemical potential from imaginary one. We propose a new analytic continuation by using the Polyakov-loop extended Nambu--Jona-Lasinio (PNJL) model. This work is published in our papers of Phys. Rev. D77, 051901 (2008), Phys. Rev. D78, 036001 (2008), Phys. Rev. D78 076007 (2008), Phys. Rev. D 79, 076008 (2009), Phys. Rev. D 79, 096001 (2009). This talk presents the latest result of these studies. The partition function of QCD has the Roberge-Weiss (RW) periodicity in the imaginary chemical potential region. We revealed that the PNJL model has the RW periodicity. Strength parameters of the vector-type four-quark and scalar-type eight- quark interactions are determined so as to reproduce lattice data on pseudocritical temperatures of the deconfinement and chiral phase transitions in the imaginary chemical potential region. The QCD phase diagram in the real chemical potential region is predicted by the PNJL model. The critical endpoint survives, even if the vector-type four-quark interaction is taken into account.

  9. Analysis of Odorants in Marking Fluid of Siberian Tiger (Panthera tigris altaica) Using Simultaneous Sensory and Chemical Analysis with Headspace Solid-Phase Microextraction and Multidimensional Gas Chromatography-Mass Spectrometry-Olfactometry.

    PubMed

    Soso, Simone B; Koziel, Jacek A

    2016-01-01

    Scent-marking is the most effective method of communication in the presence or absence of a signaler. These complex mixtures result in a multifaceted interaction triggered by the sense of smell. The objective was to identify volatile organic compound (VOC) composition and odors emitted by total marking fluid (MF) associated with Siberian tigers (Panthera tigris altaica). Siberian tiger, an endangered species, was chosen because its MF had never been analyzed. Solid phase microextraction (SPME) for headspace volatile collection combined with multidimensional gas chromatography-mass spectrometry-olfactometry for simultaneous chemical and sensory analyses were used. Thirty-two VOCs emitted from MF were identified. 2-acetyl-1-pyrroline, the sole previously identified compound responsible for the "characteristic" odor of P. tigris MF, was identified along with two additional compounds confirmed with standards (urea, furfural) and four tentatively identified compounds (3-methylbutanamine, (R)-3-methylcyclopentanone, propanedioic acid, and 3-hydroxybutanal) as being responsible for the characteristic aroma of Siberian tiger MF. Simultaneous chemical and sensory analyses improved characterization of scent-markings and identified compounds not previously reported in MF of other tiger species. This research will assist animal ecologists, behaviorists, and zookeepers in understanding how scents from specific MF compounds impact tiger and wildlife communication and improve management practices related to animal behavior. Simultaneous chemical and sensory analyses is applicable to unlocking scent-marking information for other species. PMID:27347921

  10. The Pilot Phase of the NIH Chemical Genomics Center

    PubMed Central

    Thomas, Craig J.; Auld, Douglas S.; Huang, Ruili; Huang, Wenwei; Jadhav, Ajit; Johnson, Ronald L.; Leister, William; Maloney, David J.; Marugan, Juan J.; Michael, Sam; Simeonov, Anton; Southall, Noel; Xia, Menghang; Zheng, Wei; Inglese, James; Austin, Christopher P.

    2010-01-01

    The NIH Chemical Genomics Center (NCGC) was the inaugural center of the Molecular Libraries and Screening Center Network (MLSCN). Along with the nine other research centers of the MLSCN, the NCGC was established with a primary goal of bringing industrial technology and experience to empower the scientific community with small molecule compounds for use in their research. We intend this review to serve as 1) an introduction to the NCGC standard operating procedures, 2) an overview of several of the lessons learned during the pilot phase and 3) a review of several of the innovative discoveries reported during the pilot phase of the MLSCN. PMID:19807664

  11. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor)

    2009-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted simultaneously with native fluorescence spectroscopy to provide high levels of sensitivity and specificity in the same instrument.

  12. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor)

    2010-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted simultaneously with native fluorescence spectroscopy to provide high levels of sensitivity and specificity in the same instrument.

  13. QCD Phase Diagram at Finite Baryon and Isospin Chemical Potentials

    SciTech Connect

    Sasaki, T.; Sakai, Y.; Yahiro, M.; Kouno, H.

    2011-10-21

    The phase structure of two-flavor QCD is explored for finite temperature T and finite baryon- and isospin-chemical potentials, {mu}{sub B} and {mu}{sub I}, by using the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model. The PNJL model with the scalar-type eight-quark interaction can reproduce lattice QCD data in the {mu}{sub I}-T plane at {mu}{sub B} = 0. In the {mu}{sub I}-{mu}{sub B}-T space, the critical endpoint of the chiral phase transition in the {mu}{sub B}-T plane at {mu}{sub I} = 0 moves to the tricritical point of the pion-superfluidity phase transition in the {mu}{sub I}-T plane at {mu}{sub B} = 0 as {mu}{sub I} increases.

  14. Chemical evaluations of John F. Baldwin Ship Channel sediment phase 2

    SciTech Connect

    Kohn, N P; Lefkovitz, L F; Barton, K O; Word, J Q

    1991-05-01

    In August of 1990, the battelle/Marine Sciences Laboratory (MSL) conducted a program of sampling, geologic characterization, and chemical analysis of sediments from five sites in the West Richmond reach of the John F. Baldwin Ship Channel in San Francisco Bay. Additional sediment samples were collected for the USACE Waterways Experiment Station (WES) Wetlands and Uplands testing programs. The objective of the MSL study of the five West Richmond sites was to determine the physical characteristics and chemical contaminant levels in sediments proposed for dredging. Metals concentrations were comparable to or lower than those reported in the Phase 1 study. Butyltin concentrations were very low, and organic contaminants (PAH, PCB and pesticides) were not detected. Differences between Phase 1 and Phase 2 results may be explained by the fact that Phase 2 stations are outside the shipping channel. 16 refs., 4 figs., 16 tabs.

  15. Nature and Analysis of Chemical Species.

    ERIC Educational Resources Information Center

    Shuman, Mark S.; Fogleman, Wavell W.

    1978-01-01

    Presents a literature review of the nature and analysis of chemical species in water, covering publications of 1976-77. This review is concerned with inorganics, and it covers: (1) electrochemical analysis; (2) spectroscopy; (3) neutron activation, radiochemical analysis, and isotope dilution. A list of 262 references is also presented. (HM)

  16. DRILLING MUD ASSESSMENT CHEMICAL ANALYSIS REFERENCE VOLUME

    EPA Science Inventory

    This report presents concentrations of specific metals and hydrocarbons in eleven drilling fluids (muds) taken from operating gas and oil rigs in the Gulf of Mexico. Each drilling fluid was analyzed chemically for heavy metal and hydrocarbon content in three distinct phases: (1) ...

  17. A new chemical analysis system using a photocathode RF gun

    NASA Astrophysics Data System (ADS)

    Aoki, Yasushi; Yang, Jinfeng; Hirose, Masafumi; Sakai, Fumio; Tsunemi, Akira; Yorozu, Masafumi; Okada, Yasuhiro; Endo, Akira; Wang, Xijie; Ben-Zvi, Ilan

    2000-11-01

    A compact chemical analysis (pulse radiolysis) apparatus using a BNL-type s-band photocathode RF gun (GUN-IV) is now under development at Sumitomo Heavy Industries (SHI). Using the apparatus, fast chemical reactions induced by 3.5 ps pulse of electron beam can be analyzed by means of time-resolved photo-absorption spectroscopy with 10 ps laser pulses in the wavelength range of 210-2000 nm. The high-precision control of RF phase makes 10 ps of time-resolution possible for the analysis.

  18. Chemical phase-analysis for kyanites.

    PubMed

    Tewari, D N

    1978-05-01

    A new method is presented for determining the kyanite present in a refractory aluminium silicate rock. The sample is digested with hydrofluoric acid for 2-3 hr, the excess of acid is removed or complexed and the residue is filtered off, dried and weighed. The residue is the undissolved kyanite and any topaz and tourmaline present. Corrections may be applied for the solubility of kyanite in hydrofluoric acid and for the topaz. Many non-refractory aluminium silicate minerals tested were found to be decomposed almost completely by this treatment. Corundum, tourmaline and certain garnet minerals, besides topaz, may be left undissolved, however, and interfere. PMID:18962256

  19. HIGH TEMPERATURE CONDENSED PHASE MASS SPECTROMETRIC ANALYSIS

    EPA Science Inventory

    Our current studies with high temperature ion emitting materials have demonstrated a significant lack of methods for determining chemical species in condensed phase materials in general, and at elevated temperatures in particular. We have developed several new research techniques...

  20. Sample processor for chemical analysis

    NASA Technical Reports Server (NTRS)

    Boettger, Heinz G. (Inventor)

    1980-01-01

    An apparatus is provided which can process numerous samples that must be chemically analyzed by the application of fluids such as liquid reagents, solvents and purge gases, as well as the application of dumps for receiving the applied fluid after they pass across the sample, in a manner that permits numerous samples to be processed in a relatively short time and with minimal manpower. The processor includes a rotor which can hold numerous cartridges containing inert or adsorbent material for holding samples, and a pair of stators on opposite sides of the rotor. The stators form stations spaced along the path of the cartridges which lie in the rotor, and each station can include an aperture in one stator through which a fluid can be applied to a cartridge resting at that station, and an aperture in the other stator which can receive the fluid which has passed through the cartridge. The stators are sealed to the ends of the cartridges lying on the rotor, to thereby isolate the stations from one another.

  1. Analysis of cardiac fibrillation using phase mapping.

    PubMed

    Clayton, Richard H; Nash, Martyn P

    2015-03-01

    The sequence of myocardial electrical activation during fibrillation is complex and changes with each cycle. Phase analysis represents the electrical activation-recovery process as an angle. Lines of equal phase converge at a phase singularity at the center of rotation of a reentrant wave, and the identification of reentry and tracking of reentrant wavefronts can be automated. We examine the basic ideas behind phase analysis. With the exciting prospect of using phase analysis of atrial electrograms to guide ablation in the human heart, we highlight several recent developments in preprocessing electrograms so that phase can be estimated reliably. PMID:25784022

  2. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... analysis. (a) Extract PCBs from the standard wipe sample collection medium and clean-up the extracted...

  3. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... analysis. (a) Extract PCBs from the standard wipe sample collection medium and clean-up the extracted...

  4. Chemical Analysis Of Beryllium Shells

    SciTech Connect

    Gunther, J; Cook, R

    2005-11-17

    There is a need to understand the level of high-Z impurities in Beryllium shells prepared by sputter coating. The Ignition Point Design Requirements state the following: ''Except for allowed ingredients, as listed in the ablator composition entries, the ablator material in all layers shall contain sufficiently low impurity levels that the sum over all impurities of atom fraction*Z{sup 2} shall be less than or equal to 0.2''. This is a tight specification that requires careful materials analysis. Early in the first quarter of FY06, we undertook a study of Be shell impurities via ICP-MS{sup 2} and determined that the impurity levels in the sputtered shells are very close to the specification.

  5. QCD phase diagram at finite baryon and isospin chemical potentials

    SciTech Connect

    Sasaki, Takahiro; Sakai, Yuji; Yahiro, Masanobu; Kouno, Hiroaki

    2010-12-01

    The phase structure of two-flavor QCD is explored for thermal systems with finite baryon- and isospin-chemical potentials, {mu}{sub B} and {mu}{sub iso}, by using the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model. The PNJL model with the scalar-type eight-quark interaction can reproduce lattice QCD data at not only {mu}{sub iso}={mu}{sub B}=0, but also {mu}{sub iso}>0 and {mu}{sub B}=0. In the {mu}{sub iso}-{mu}{sub B}-T space, where T is temperature, the critical endpoint of the chiral phase transition in the {mu}{sub B}-T plane at {mu}{sub iso}=0 moves to the tricritical point of the pion-superfluidity phase transition in the {mu}{sub iso}-T plane at {mu}{sub B}=0 as {mu}{sub iso} increases. The thermodynamics at small T is controlled by {radical}({sigma}{sup 2}+{pi}{sup 2}) defined by the chiral and pion condensates, {sigma} and {pi}.

  6. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor)

    2013-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

  7. Multiphase chemical analysis of terpene oxidation products

    NASA Astrophysics Data System (ADS)

    Herrmann, F.; Williams, J.; Röckmann, T.; Winterhalter, R.; Holzinger, R.

    2009-04-01

    A new technique was developed for multiphase monitoring of organic species in the gasphase and on aerosols with a Proton Transfer Reaction Mass Spectrometer (PTRMS) as the detector. An advantage of the soft ionization technique of the PTRMS, is that it is possible to see the ozonolysis products with little fragmentation. When fragmentation does occur, it is limited to the loss of water from a hydroxyl or carboxyl group, thus facilitating identification. This new system gives detailed information on the chemical composition of organic aerosols, and allows the chemical evolution of condensed organics to be monitored. With this new system it is possible to identify specific chemical compounds in both gas and aerosol phases, instead of the "total organics" which have been reported previously. A series of reactions of ozone with terpenes, beta-caryophyllene and isoprene were preformed in a smog chamber. The secondary organic aerosol and VOCs in the gas phase were measured. Due to the high aerosol concentrations in the smog chamber experiments, air samples could be collected at high time resolution, and it is possible to observe the aging of the aerosol and the gas phase.

  8. Chemical reaction fouling model for single-phase heat transfer

    SciTech Connect

    Panchal, C.B.; Watkinson, A.P.

    1993-08-01

    A fouling model was developed on the premise that the chemical reaction for generation of precursor can take place in the bulk fluid, in the thermalboundary layer, or at the fluid/wall interface, depending upon the interactive effects of flu id dynamics, heat and mass transfer, and the controlling chemical reaction. The analysis was used to examine the experimental data for fouling deposition of polyperoxides produced by autoxidation of indene in kerosene. The effects of fluid and wall temperatures for two flow geometries were analyzed. The results showed that the relative effects of physical parameters on the fouling rate would differ for the three fouling mechanisms; therefore, it is important to identify the controlling mechanism in applying the closed-flow-loop data to industrial conditions.

  9. Crystal-Chemical Analysis of Soil at Rocknest, Gale Crater

    NASA Technical Reports Server (NTRS)

    Morrison, S. M.; Downs, R. T.; Blake, D. F.; Bish, D. L.; Ming, D. W.; Morris, R. V.; Yen, A. S.; Chipera, S. J.; Treiman, A. H.; Vaniman, D. T.; Gellert, R.; Achilles, C. N.; Rampe, E. B.; Bristow, T. F.; Crisp, J. A.; Sarrazin, P. C.; DesMarais, D. J.; Morookian, J. M.; Anderson, R. C.

    2013-01-01

    The CheMin instrument on the Mars Science Laboratory rover Curiosity performed X-ray diffraction analysis on Martian soil [1] at Rocknest in Gale Crater. In particular, crystalline phases from scoop 5 were identified and analyzed with the Rietveld method [2]. Refined unit-cell parameters are reported in Table 1. Comparing these unit-cell parameters with those in the literature provides an estimate of the chemical composition of the crystalline phases. For instance, Fig. 1 shows the Mg-content of Fa-Fo olivine as a function of the b unit-cell parameter using literature data. Our refined b parameter is indicated by the black triangle.

  10. In-Situ Planetary Chemical Analysis

    NASA Technical Reports Server (NTRS)

    Kounaves, S. P.; Buehler, M. G.; Grannan, S. M.; Hecht, M. H.; Kuhlman, K. R.

    2000-01-01

    Both, the search for evidence of life on Mars and the assessment of the Martian environment in respect to its compatibility with human explorers, will require the ability to measure and understand the aqueous chemistry of the Martian regolith. Direct in-situ chemical analysis is the only method by which chemical biosignatures can be reliably recognized and the toxicity of the regolith accurately assessed. Qualitative and quantitative determination of the aqueous ionic constituents and their concentrations is critical in developing kinetic and thermodynamic models that can be used to accurately predict the potential of the past or present Martian geochemical environment to have either generated or still sustain life. In-situ chemical characterization could provide evidence as to whether the chemical composition of the regolith or evaporates in suspected ancient water bodies have been biologically influenced.

  11. Probabilistic Exposure Analysis for Chemical Risk Characterization

    PubMed Central

    Bogen, Kenneth T.; Cullen, Alison C.; Frey, H. Christopher; Price, Paul S.

    2009-01-01

    This paper summarizes the state of the science of probabilistic exposure assessment (PEA) as applied to chemical risk characterization. Current probabilistic risk analysis methods applied to PEA are reviewed. PEA within the context of risk-based decision making is discussed, including probabilistic treatment of related uncertainty, interindividual heterogeneity, and other sources of variability. Key examples of recent experience gained in assessing human exposures to chemicals in the environment, and other applications to chemical risk characterization and assessment, are presented. It is concluded that, although improvements continue to be made, existing methods suffice for effective application of PEA to support quantitative analyses of the risk of chemically induced toxicity that play an increasing role in key decision-making objectives involving health protection, triage, civil justice, and criminal justice. Different types of information required to apply PEA to these different decision contexts are identified, and specific PEA methods are highlighted that are best suited to exposure assessment in these separate contexts. PMID:19223660

  12. Quantitative Infrared Spectra of Vapor Phase Chemical Agents

    SciTech Connect

    Sharpe, Steven W.; Johnson, Timothy J.; Chu, P. M.; Kleimeyer, J.; Rowland, Brad

    2003-08-01

    Quantitative, moderately high resolution (0.1 cm-1) infrared spectra have been acquired for a number of nitrogen broadened (1 atm N2) vapor phase chemicals including: Sarin (GB), Soman (GD), Tabun (GA), Cyclosarin (GF), VX, Nitrogen Mustard (HN3), Sulfur Mustard (HD), and Lewisite (L). The spectra are acquired using a heated, flow-through White Cell1 of 5.6 meter optical path length. Each reported spectrum represents a statistical fit to Beer’s law, which allows for a rigorous calculation of uncertainty in the absorption coefficients. As part of an ongoing collaboration with the National Institute of Standards and Technology (NIST), cross-laboratory validation is a critical aspect of this work. In order to identify possible errors in the Dugway flow-through system, quantitative spectra of isopropyl alcohol from both NIST and Pacific Northwest National Laboratory (PNNL) are compared to similar data taken at Dugway proving Grounds (DPG).

  13. Liquid-phase chemical sensing using lateral mode resonant cantilevers.

    PubMed

    Beardslee, L A; Demirci, K S; Luzinova, Y; Mizaikoff, B; Heinrich, S M; Josse, F; Brand, O

    2010-09-15

    Liquid-phase operation of resonant cantilevers vibrating in an out-of-plane flexural mode has to date been limited by the considerable fluid damping and the resulting low quality factors (Q factors). To reduce fluid damping in liquids and to improve the detection limit for liquid-phase sensing applications, resonant cantilever transducers vibrating in their in-plane rather than their out-of-plane flexural resonant mode have been fabricated and shown to have Q factors up to 67 in water (up to 4300 in air). In the present work, resonant cantilevers, thermally excited in an in-plane flexural mode, are investigated and applied as sensors for volatile organic compounds in water. The cantilevers are fabricated using a complementary metal oxide semiconductor (CMOS) compatible fabrication process based on bulk micromachining. The devices were coated with chemically sensitive polymers allowing for analyte sorption into the polymer. Poly(isobutylene) (PIB) and poly(ethylene-co-propylene) (EPCO) were investigated as sensitive layers with seven different analytes screened with PIB and 12 analytes tested with EPCO. Analyte concentrations in the range of 1-100 ppm have been measured in the present experiments, and detection limits in the parts per billion concentration range have been estimated for the polymer-coated cantilevers exposed to volatile organics in water. These results demonstrate significantly improved sensing properties in liquids and indicate the potential of cantilever-type mass-sensitive chemical sensors operating in their in-plane rather than out-of-plane flexural modes. PMID:20715842

  14. Chemical dynamics in the gas phase : quantum mechanics of chemical reactions.

    SciTech Connect

    Gray, S. K.

    2006-01-01

    This research program focuses on both the development and application of accurate quantum mechanical methods to describe gas phase chemical reactions and highly excited molecules. Emphasis is often placed on time-dependent or integrative approaches that, in addition to computational simplifications, yield useful mechanistic insights. Applications to systems of current experimental and theoretical interest are emphasized. The results of these calculations also allow one to gauge the quality of the underlying potential energy surfaces and the reliability of more approximate theoretical approaches such as classical trajectories and transition state theories.

  15. Chemical dynamics in the gas phase : quantum mechanics of chemical reactions.

    SciTech Connect

    Gray, S. K.

    1999-07-02

    This research program focuses on both the development and application of accurate quantum mechanical methods to describe gas phase chemical reactions and highly excited molecules. Emphasis is often placed on time-dependent or integrative approaches that, in addition to computational simplifications, yield useful mechanistic insights. Applications to systems of current experimental and theoretical interest are emphasized. The results of these calculations also allow one to gauge the quality of the underlying potential energy surfaces and the reliability of more approximate theoretical approaches such as classical trajectories and transition state theories.

  16. Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

    SciTech Connect

    Gray, S.K.

    1993-12-01

    A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

  17. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... Sample Sites, Collecting Surface Samples, and Analyzing Standard PCB Wipe Samples § 761.253...

  18. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... Sample Sites, Collecting Surface Samples, and Analyzing Standard PCB Wipe Samples § 761.253...

  19. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... Sample Sites, Collecting Surface Samples, and Analyzing Standard PCB Wipe Samples § 761.253...

  20. Chemical analysis of some standard carbonate rocks

    USGS Publications Warehouse

    Galle, O.K.

    1969-01-01

    Twenty limestone, dolomite and limestone-dolomite blends were analyzed. The samples, which are available from the G. Fredrick Smith Chemical Company of Columbus, Ohio, were issued with an analysis certificate listing values for SiO2, Fe2O3, CaO and MgO. Additional analyses are reported and results compared with certificate values. ?? 1969.

  1. Electron spectroscopy for chemical analysis: Sample analysis

    NASA Technical Reports Server (NTRS)

    Carter, W. B.

    1989-01-01

    Exposure conditions in atomic oxygen (ESCA) was performed on an SSL-100/206 Small Spot Spectrometer. All data were taken with the use of a low voltage electron flood gun and a charge neutralization screen to minimize charging effects on the data. The X-ray spot size and electron flood gun voltage used are recorded on the individual spectra as are the instrumental resolutions. Two types of spectra were obtained for each specimen: (1) general surveys, and (2) high resolution spectra. The two types of data reduction performed are: (1) semiquantitative compositional analysis, and (2) peak fitting. The materials analyzed are: (1) kapton 4, 5, and 6, (2) HDPE 19, 20, and 21, and (3) PVDF 4, 5, and 6.

  2. Chemical synthesis and modification of target phases of chalcogenide nanomaterials

    NASA Astrophysics Data System (ADS)

    Sines, Ian T.

    Inorganic nanoparticles have been at the forefront of materials research in recent years due to their utility in modern technological processes. Chalcogenide nanomaterials are of particular interest because of their wide range of desirable properties for semiconductors, magnetic devices, and energy industries. Primary factors that dictate the properties of the material are the elemental composition, crystal structure, stoichiometry, crystallite size, and particle morphology. One of the most common approaches to synthesize these materials is through solution mediated routes. This approach offers unique advantages in controlling the morphology and particle size that other methods lack. This dissertation describes our recent work on exploiting solution chemical routes to control the crystal structure and composition of chalcogenide nanomaterials. We will start by discussing solution chemistry routes to synthesize non-equilibrium phases of chaclogenide nanomaterials. By using low-temperature bottom-up techniques it is possible to trap kinetically stable phases that cannot be accessed using traditional high-temperature techniques. We used solution chemistry to synthesize and characterize, for the first time, wurtzite-type MnSe. Wurtzite-type MnSe is the end-member of the highly investigated ZnxMn1-xSe solid solution, a classic magnetic semiconductor system. We will then discuss PbO-type FeS, another non-equilibrium phase that is isostructural with the superconducting phase of FeSe. We synthesized phase-pure PbO-type FeS using a low-temperature solvothermal route. We will then discuss the post-synthetic modification of chalcogenides nanomaterials. By exploiting the solubility of Se and S in tri-n-octylphosphine we can selectively extract the chalcogen from preformed chalcogenide nanomaterials. This gives chemists a technique for purification and phase-targeting of particular chalcogenide phases. This method can be modified to facilitate anion exchange. When Te is

  3. Unifying Approach to Analytical Chemistry and Chemical Analysis: Problem-Oriented Role of Chemical Analysis.

    ERIC Educational Resources Information Center

    Pardue, Harry L.; Woo, Jannie

    1984-01-01

    Proposes an approach to teaching analytical chemistry and chemical analysis in which a problem to be resolved is the focus of a course. Indicates that this problem-oriented approach is intended to complement detailed discussions of fundamental and applied aspects of chemical determinations and not replace such discussions. (JN)

  4. Automated mini-column solid-phase extraction cleanup for high-throughput analysis of chemical contaminants in foods by low-pressure gas chromatography – tandem mass spectrometry

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This study demonstrated the application of an automated high-throughput mini-cartridge solid-phase extraction (mini-SPE) cleanup for the rapid low-pressure gas chromatography – tandem mass spectrometry (LPGC-MS/MS) analysis of pesticides and environmental contaminants in QuEChERS extracts of foods. ...

  5. Chemically and temperature-induced phase transformations of metal vanadates

    NASA Astrophysics Data System (ADS)

    Patridge, Christopher James

    different individual beta'-Cu xV2O5 nanowires vary widely. Using scanning transmission X-ray microspectroscopy of individual beta'-CuxV2O 5 nanowires, correlations appear to exist between MIT characteristics and the markedly different orbital hybridization of vanadium and oxygen at the O K and V L absorption edges. These comprehensive nanostructure studies hint at the possibility of approaching the incredibly important realm of single-domain measurements which are needed to understand and exploit the intrinsic physical properties of materials. In addition to the bronze MIT studies, the classical MIT material vanadium dioxide, VO2, also shows new properties when scaling down to nanoscale dimensions as well as incorporation of substitutional dopants such as tungsten. X-ray absorption spectroscopy of the dopant local structure suggests an increased symmetry and depairing of V4+-V 4+, which is critical for transition to the lower temperature insulating phase thereby super-cooling the metallic phase to temperatures as low as 254 K. Mechanistic insight and structural changes associated with the intercalation of Li+ are key aspects in understanding and designing useful secondary Li ion batteries. In similarity to the MxV2O 5 studies, another metal vanadate, Ag2VO2PO 4, undergoes phase transformations due to introduction of Li and the vacancy of Ag ions. Employing a comprehensive study on Ag2VO 2PO4 using X-ray absorption spectroscopy, information about chemical state changes and rehybridization of frontier orbitals allows for a more precise understanding of how the material discharges, what, if any, intermediate phases exist during the process, and provides evidence for the posited structural stability at high depths of discharge.

  6. Analysis of ketamine and norketamine in urine by automatic solid-phase extraction (SPE) and positive ion chemical ionization-gas chromatography-mass spectrometry (PCI-GC-MS).

    PubMed

    Kim, Eun-mi; Lee, Ju-seon; Choi, Sang-kil; Lim, Mi-ae; Chung, Hee-sun

    2008-01-30

    Ketamine (KT) is widely abused for hallucination and also misused as a "date-rape" drug in recent years. An analytical method using positive ion chemical ionization-gas chromatography-mass spectrometry (PCI-GC-MS) with an automatic solid-phase extraction (SPE) apparatus was studied for the determination of KT and its major metabolite, norketamine (NK), in urine. Six ketamine suspected urine samples were provided by the police. For the research of KT metabolism, KT was administered to SD rats by i.p. at a single dose of 5, 10 and 20mg/kg, respectively, and urine samples were collected 24, 48 and 72 h after administration. For the detection of KT and NK, urine samples were extracted on an automatic SPE apparatus (RapidTrace, Zymark) with mixed mode type cartridge, Drug-Clean (200 mg, Alltech). The identification of KT and NK was by PCI-GC-MS. m/z238 (M+1), 220 for KT, m/z 224 (M+1), 207 for NK and m/z307 (M+1) for Cocaine-D(3) as internal standard were extracted from the full-scan mass spectrum and the underlined ions were used for quantitation. Extracted calibration curves were linear from 50 to 1000 ng/mL for KT and NK with correlation coefficients exceeding 0.99. The limit of detection (LOD) was 25 ng/mL for KT and NK. The limit of quantitation (LOQ) was 50 ng/mL for KT and NK. The recoveries of KT and NK at three different concentrations (86, 430 and 860 ng/mL) were 53.1 to 79.7% and 45.7 to 83.0%, respectively. The intra- and inter-day run precisions (CV) for KT and NK were less than 15.0%, and the accuracies (bias) for KT and NK were also less than 15% at the three different concentration levels (86, 430 and 860 ng/mL). The analytical method was also applied to real six KT suspected urine specimens and KT administered rat urines, and the concentrations of KT and NK were determined. Dehydronorketamine (DHNK) was also confirmed in these urine samples, however the concentration of DHNK was not calculated. SPE is simple, and needs less organic solvent than liquid

  7. Coupling among three chemical oscillators: Synchronization, phase death, and frustration

    NASA Astrophysics Data System (ADS)

    Yoshimoto, Minoru; Yoshikawa, Kenichi; Mori, Yoshihito

    1993-02-01

    Various modes in three coupled chemical oscillators in a triangular arrangement were observed. As a well-defined nonlinear oscillator, the Belousov-Zhabotinsky reaction was studied in a continuous-flow stirred tank reactor (CSTR). Coupling among CSTR's was performed by mass exchange. The coupling strength was quantitatively controlled by changing the flow rate of reacting solutions among the three CSTR's using peristaltic pumps between each pair of the reactors. As a key parameter to control the model of coupling, we changed the symmetry of the interaction between the oscillators. In the case of the symmetric coupling, a quasiperiodic state or a biperiodic mode, an all-death mode and two kinds of synchronized modes appeared, depending on the coupling strength. On the other hand, under the asymmetric coupling, a quasiperiodic state or a biperiodic mode, an all death mode and four kinds of synchronized modes appeared. Those modes have been discussed in relation to the idea of ``frustration'' in the Ising spin system, where the three-phase mode appears as a transition from the Ising spin system to the XY spin system.

  8. A new general methodology for incorporating physico-chemical transformations into multi-phase wastewater treatment process models.

    PubMed

    Lizarralde, I; Fernández-Arévalo, T; Brouckaert, C; Vanrolleghem, P; Ikumi, D S; Ekama, G A; Ayesa, E; Grau, P

    2015-05-01

    This paper introduces a new general methodology for incorporating physico-chemical and chemical transformations into multi-phase wastewater treatment process models in a systematic and rigorous way under a Plant-Wide modelling (PWM) framework. The methodology presented in this paper requires the selection of the relevant biochemical, chemical and physico-chemical transformations taking place and the definition of the mass transport for the co-existing phases. As an example a mathematical model has been constructed to describe a system for biological COD, nitrogen and phosphorus removal, liquid-gas transfer, precipitation processes, and chemical reactions. The capability of the model has been tested by comparing simulated and experimental results for a nutrient removal system with sludge digestion. Finally, a scenario analysis has been undertaken to show the potential of the obtained mathematical model to study phosphorus recovery. PMID:25746499

  9. Analysis of phased-array diode lasers

    SciTech Connect

    Hardy, A.; Streifer, W.

    1985-07-01

    An improved, more accurate analysis of phased-array diode lasers is presented, which yields results that differ both qualitatively and quantitatively from those previously employed. A numerical example indicating decreased splitting in array mode gains is included.

  10. Critical point analysis of phase envelope diagram

    SciTech Connect

    Soetikno, Darmadi; Siagian, Ucok W. R.; Kusdiantara, Rudy Puspita, Dila Sidarto, Kuntjoro A. Soewono, Edy; Gunawan, Agus Y.

    2014-03-24

    Phase diagram or phase envelope is a relation between temperature and pressure that shows the condition of equilibria between the different phases of chemical compounds, mixture of compounds, and solutions. Phase diagram is an important issue in chemical thermodynamics and hydrocarbon reservoir. It is very useful for process simulation, hydrocarbon reactor design, and petroleum engineering studies. It is constructed from the bubble line, dew line, and critical point. Bubble line and dew line are composed of bubble points and dew points, respectively. Bubble point is the first point at which the gas is formed when a liquid is heated. Meanwhile, dew point is the first point where the liquid is formed when the gas is cooled. Critical point is the point where all of the properties of gases and liquids are equal, such as temperature, pressure, amount of substance, and others. Critical point is very useful in fuel processing and dissolution of certain chemicals. Here in this paper, we will show the critical point analytically. Then, it will be compared with numerical calculations of Peng-Robinson equation by using Newton-Raphson method. As case studies, several hydrocarbon mixtures are simulated using by Matlab.

  11. Critical point analysis of phase envelope diagram

    NASA Astrophysics Data System (ADS)

    Soetikno, Darmadi; Kusdiantara, Rudy; Puspita, Dila; Sidarto, Kuntjoro A.; Siagian, Ucok W. R.; Soewono, Edy; Gunawan, Agus Y.

    2014-03-01

    Phase diagram or phase envelope is a relation between temperature and pressure that shows the condition of equilibria between the different phases of chemical compounds, mixture of compounds, and solutions. Phase diagram is an important issue in chemical thermodynamics and hydrocarbon reservoir. It is very useful for process simulation, hydrocarbon reactor design, and petroleum engineering studies. It is constructed from the bubble line, dew line, and critical point. Bubble line and dew line are composed of bubble points and dew points, respectively. Bubble point is the first point at which the gas is formed when a liquid is heated. Meanwhile, dew point is the first point where the liquid is formed when the gas is cooled. Critical point is the point where all of the properties of gases and liquids are equal, such as temperature, pressure, amount of substance, and others. Critical point is very useful in fuel processing and dissolution of certain chemicals. Here in this paper, we will show the critical point analytically. Then, it will be compared with numerical calculations of Peng-Robinson equation by using Newton-Raphson method. As case studies, several hydrocarbon mixtures are simulated using by Matlab.

  12. Persistent homology analysis of phase transitions

    NASA Astrophysics Data System (ADS)

    Donato, Irene; Gori, Matteo; Pettini, Marco; Petri, Giovanni; De Nigris, Sarah; Franzosi, Roberto; Vaccarino, Francesco

    2016-05-01

    Persistent homology analysis, a recently developed computational method in algebraic topology, is applied to the study of the phase transitions undergone by the so-called mean-field XY model and by the ϕ4 lattice model, respectively. For both models the relationship between phase transitions and the topological properties of certain submanifolds of configuration space are exactly known. It turns out that these a priori known facts are clearly retrieved by persistent homology analysis of dynamically sampled submanifolds of configuration space.

  13. Phase and chemical equilibria in the transesterification reaction of vegetable oils with supercritical lower alcohols

    NASA Astrophysics Data System (ADS)

    Anikeev, V. I.; Stepanov, D. A.; Ermakova, A.

    2011-08-01

    Calculations of thermodynamic data are performed for fatty acid triglycerides, free fatty acids, and fatty acid methyl esters, participants of the transesterification reaction of vegetable oils that occurs in methanol. Using the obtained thermodynamic parameters, the phase diagrams for the reaction mixture are constructed, and the chemical equilibria of the esterification reaction of free fatty acids and the transesterification reaction of fatty acid triglycerides attained upon treatment with supercritical methanol are determined. Relying on our analysis of the obtained equilibria for the esterification reaction of fatty acids and the transesterification reaction of triglycerides attained upon treatment with lower alcohols, we select the optimum conditions for performing the reaction in practice.

  14. VALIDATION GUIDELINES FOR LABORATORIES PERFORMING FORENSIC ANALYSIS OF CHEMICAL TERRORISM

    EPA Science Inventory

    The Scientific Working Group on Forensic Analysis of Chemical Terrorism (SWGFACT) has developed the following guidelines for laboratories engaged in the forensic analysis of chemical evidence associated with terrorism. This document provides a baseline framework and guidance for...

  15. Synthesis and analysis in chemical evolution.

    NASA Astrophysics Data System (ADS)

    Ponnamperuma, C.

    In the first part the author examines the synthesis of the fundamental complex molecules of life (aminoacids and their polymerization to proteins, lipids, sugars, purines and pyrimidines, and nucleic acids) from simple molecules (H2O, CH4, NH3, HCN, CO2, etc.) under a variety of natural and laboratory conditions and sources of energy. In the second part the author examines the analysis of the data that confirm the early appearance of life on Earth and the presence of complex organic compounds in a variety of environments (carbonaceous chondritic meteorites, the atmospheres of Jupiter and Titan, interstellar space, etc.). All these results confirm the universal effectiveness of chemical evolution.

  16. Stochastic flux analysis of chemical reaction networks

    PubMed Central

    2013-01-01

    Background Chemical reaction networks provide an abstraction scheme for a broad range of models in biology and ecology. The two common means for simulating these networks are the deterministic and the stochastic approaches. The traditional deterministic approach, based on differential equations, enjoys a rich set of analysis techniques, including a treatment of reaction fluxes. However, the discrete stochastic simulations, which provide advantages in some cases, lack a quantitative treatment of network fluxes. Results We describe a method for flux analysis of chemical reaction networks, where flux is given by the flow of species between reactions in stochastic simulations of the network. Extending discrete event simulation algorithms, our method constructs several data structures, and thereby reveals a variety of statistics about resource creation and consumption during the simulation. We use these structures to quantify the causal interdependence and relative importance of the reactions at arbitrary time intervals with respect to the network fluxes. This allows us to construct reduced networks that have the same flux-behavior, and compare these networks, also with respect to their time series. We demonstrate our approach on an extended example based on a published ODE model of the same network, that is, Rho GTP-binding proteins, and on other models from biology and ecology. Conclusions We provide a fully stochastic treatment of flux analysis. As in deterministic analysis, our method delivers the network behavior in terms of species transformations. Moreover, our stochastic analysis can be applied, not only at steady state, but at arbitrary time intervals, and used to identify the flow of specific species between specific reactions. Our cases study of Rho GTP-binding proteins reveals the role played by the cyclic reverse fluxes in tuning the behavior of this network. PMID:24314153

  17. MODELING MULTICOMPONENT ORGANIC CHEMICAL TRANSPORT IN THREE-FLUID-PHASE POROUS MEDIA

    EPA Science Inventory

    A two dimensional finite-element model was developed to predict coupled transient flow and multicomponent transport of organic chemicals which can partition between NAPL, water, gas and solid phases in porous media under the assumption of local chemical equilibrium. as-phase pres...

  18. MODELING MULTICOMPONENT ORGANIC CHEMICAL TRANSPORT IN THREE FLUID PHASE POROUS MEDIA

    EPA Science Inventory

    A two-dimensional finite-element model was developed to predict coupled transient flow and multicomponent transport of organic chemicals which can partition between nonaqueous phase liquid, water, gas and solid phases in porous media under the assumption of local chemical equilib...

  19. Topological feature and phase structure of QCD at complex chemical potential

    NASA Astrophysics Data System (ADS)

    Kashiwa, Kouji; Ohnishi, Akira

    2015-11-01

    The pseudo-critical temperature of the confinement-deconfinement transition and the phase transition surface are investigated by using the complex chemical potential. We can interpret the imaginary chemical potential as the Aharonov-Bohm phase, then the analogy of the topological order suggests that the Roberge-Weiss endpoint would define the pseudo-critical temperature. The behavior of the Roberge-Weiss endpoint at small real quark chemical potential is investigated with the perturbative expansion. The expected QCD phase diagram at complex chemical potential is presented.

  20. Determining chemical activity of (semi)volatile compounds by headspace solid-phase microextraction.

    PubMed

    Legind, Charlotte N; Karlson, Ulrich; Burken, Joel G; Reichenberg, Fredrik; Mayer, Philipp

    2007-04-01

    This research introduces a new analytical methodology for measuring chemical activity of nonpolar (semi)volatile organic compounds in different sample matrices using automated solid-phase microextraction (SPME). The chemical activity of an analyte is known to determine its equilibrium concentration in the SPME fiber coating. On this basis, SPME was utilized for the analytical determination of chemical activity, fugacity, and freely dissolved concentration using these steps: (1) a sample is brought into a vial, (2) the SPME fiber is introduced into the headspace and equilibrated with the sample, (3) the SPME fiber is injected into the GC for thermal desorption and analysis, and (4) the method is calibrated by SPME above partitioning standards in methanol. Model substances were BTEX, naphthalene, and alkanes, which were measured in a variety of sample types: liquid polydimethylsiloxane (PDMS), wood, soil, and nonaqueous phase liquid (NAPL). Variable sample types (i.e., matrices) had no influence on sampling kinetics because diffusion through the headspace was rate limiting for the overall sampling process. Sampling time was 30 min, and relative standard deviations were generally below 5% for homogeneous solutions and somewhat higher for soil and NAPL. This type of activity measurement is fast, reliable, almost solvent free, and applicable for mixed-media sampling. PMID:17313185

  1. Application of ultrasonics to chemical analysis

    SciTech Connect

    Chmilenko, F.A.; Baklanov, A.N.; Sidorova, L.P.; Piskun, Yu.M.

    1994-06-01

    Ultrasonics has found a wide utility in chemistry, making available energy densities of the order of 10{sup 3} to 10{sup 6} W/cm{sup 3}, which is 3-5 orders of magnitude greater than the energy densities used in some physical methods like radiolysis and photolysis. The paper overviews several techniques of ultrasound to chemical analysis with the greatest effect obtained by using a wide range of ultrasound frequencies. The methods described include: using different ultrasound properties like velocity of propagation, decay rate, acoustic resistance, and relaxational absorption as analytical signals; the use of sonoluminescence; applications for oxidation, coagulating, and dispersion by ultrasound methods; use of ultrasound for sample preparation; and the use of ultrasound for widening the scope of the atomic spectroscopy and electrochemcial methods of analysis.

  2. Lignin solubilization and aqueous phase reforming for the production of aromatic chemicals and hydrogen.

    PubMed

    Zakzeski, Joseph; Weckhuysen, Bert M

    2011-03-21

    The solubilization and aqueous phase reforming of lignin, including kraft, soda, and alcell lignin along with sugarcane bagasse, at low temperatures (T≤498 K) and pressures (P≤29 bar) is reported for the first time for the production of aromatic chemicals and hydrogen. Analysis of lignin model compounds and the distribution of products obtained during the lignin aqueous phase reforming revealed that lignin was depolymerized through disruption of the abundant β-O-4 linkages and, to a lesser extent, the 5-5' carbon-carbon linkages to form monomeric aromatic compounds. The alkyl chains contained on these monomeric compounds were readily reformed to produce hydrogen and simple aromatic platform chemicals, particularly guaiacol and syringol, with the distribution of each depending on the lignin source. The methoxy groups present on the aromatic rings were subject to hydrolysis to form methanol, which was also readily reformed to produce hydrogen and carbon dioxide. The composition of the isolated yields of monomeric aromatic compounds and overall lignin conversion based on these isolated yields varied from 10-15% depending on the lignin sample, with the balance consisting of gaseous products and residual solid material. Furthermore, we introduce the use of a high-pressure autoclave with optical windows and an autoclave with ATR-IR sentinel for on-line in situ spectroscopic monitoring of biomass conversion processes, which provides direct insight into, for example, the solubilization process and aqueous phase reforming reaction of lignin. PMID:21246746

  3. Analysis of Nuclear Quantum Phase Transitions

    SciTech Connect

    Li, Z. P.; Meng, J.; Niksic, T.; Vretenar, D.; Lalazissis, G. A.; Ring, P.

    2009-08-26

    A microscopic analysis, based on nuclear energy density functionals, is presented for shape phase transitions in Nd isotopes. Low-lying excitation spectra and transition probabilities are calculated starting from a five-dimensional Hamiltonian, with parameters determined by constrained relativistic mean-field calculations for triaxial shapes. The results reproduce available data, and show that there is an abrupt change of structure at N = 90, that corresponds to a first-order quantum phase transition between spherical and axially deformed shapes.

  4. Fourier analysis of quadratic phase interferograms

    NASA Astrophysics Data System (ADS)

    Muñoz-Maciel, Jesús; Mora-González, Miguel; Casillas-Rodríguez, Francisco J.; Peña-Lecona, Francisco G.

    2015-06-01

    A phase demodulation method from a single interferogram with a quadratic phase term is developed. The fringe pattern being analysed may contain circular, elliptic or astigmatic fringes. The Fourier transform of such interferograms is seen to be also a sine or a cosine of a second order polynomial in both the real and imaginary parts. In this work we take a discrete Fourier transform of the fringe patterns and then we take separate inverse discrete transforms of the real and imaginary parts of the frequency spectrum. This results in two new interferograms corresponding to the sine and cosine of the quadratic term of the phase modulated by the sine and cosine of the linear term. The linear term of these interferograms may be recovered with similar procedures of fringe analysis from open fringe interferograms. Once the linear term is retrieved the quadratic phase of the interferogram being analysed can also be calculated. The present approach is also being investigated for interferograms with nearly circularly symmetry given that the phase contains some tilt. The described procedure of Fourier analysis from quadratic phase interferograms of nearly symmetric interferograms could be used instead of complex and time consuming algorithms for phase recovery from fringe patterns with closed fringes. Finally, the method is tested in simulated and real data.

  5. Systems analysis of past, present, and future chemical terrorism scenarios.

    SciTech Connect

    Hoette, Trisha Marie

    2012-03-01

    Throughout history, as new chemical threats arose, strategies for the defense against chemical attacks have also evolved. As a part of an Early Career Laboratory Directed Research and Development project, a systems analysis of past, present, and future chemical terrorism scenarios was performed to understand how the chemical threats and attack strategies change over time. For the analysis, the difficulty in executing chemical attack was evaluated within a framework of three major scenario elements. First, historical examples of chemical terrorism were examined to determine how the use of chemical threats, versus other weapons, contributed to the successful execution of the attack. Using the same framework, the future of chemical terrorism was assessed with respect to the impact of globalization and new technologies. Finally, the efficacy of the current defenses against contemporary chemical terrorism was considered briefly. The results of this analysis justify the need for continued diligence in chemical defense.

  6. SALI chemical analysis of provided samples

    NASA Technical Reports Server (NTRS)

    Becker, Christopher H.

    1993-01-01

    SRI has completed the chemical analysis of all the samples supplied by NASA. The final batch of four samples consisted of: one inch diameter MgF2 mirror, control 1200-ID-FL3; one inch diameter neat resin, PMR-15, AO171-IV-55, half exposed and half unexposed; one inch diameter chromic acid anodized, EOIM-3 120-47 aluminum disc; and AO-exposed and unexposed samples of fullerene extract material in powdered form, pressed into In foil for analysis. Chemical analyses of the surfaces were performed by the surface analysis by laser ionization (SALI) method. The analyses emphasize surface contamination or general organic composition. SALI uses nonselective photoionization of sputtered or desorbed atoms and molecules above but close (approximately one mm) to the surface, followed by time-of-flight (TOF) mass spectrometry. In these studies, we used laser-induced desorption by 5-ns pulse-width 355-nm light (10-100 mJ/sq cm) and single-photon ionization (SPI) by coherent 118-nm radiation (at approximately 5 x 10(exp 5) W/sq cm). SPI was chosen primarily for its ability to obtain molecular information, whereas multiphoton ionization (not used in the present studies) is intended primarily for elemental and small molecule information. In addition to these four samples, the Au mirror (EOIM-3 200-11, sample four) was depth profiled again. Argon ion sputtering was used together with photoionization with intense 355-nm radiation (35-ps pulsewidths). Depth profiles are similar to those reported earlier, showing reproducibility. No chromium was found in the sample above noise level; its presence could at most be at the trace level. Somewhat more Ni appears to be present in the Au layer in the unexposed side, indicating thermal diffusion without chemical enhancement. The result of the presence of oxygen is apparently to tie-up/draw out the Ni as an oxide at the surface. The exposed region has a brownish tint appearance to the naked eye.

  7. Fabrication of polyaniline-coated halloysite nanotubes by in situ chemical polymerization as a solid-phase microextraction coating for the analysis of volatile organic compounds in aqueous solutions.

    PubMed

    Abolghasemi, Mir Mahdi; Arsalani, Naser; Yousefi, Vahid; Arsalani, Mahmood; Piryaei, Marzieh

    2016-03-01

    We have synthesized an organic-inorganic polyaniline-halloysite nanotube composite by an in situ polymerization method. This nanocomposite is immobilized on a stainless-steel wire and can be used as a fiber coating for solid-phase microextraction. It was found that our new solid-phase microextraction fiber is an excellent adsorbent for the extraction of some volatile organic compounds in aqueous samples in combination with gas chromatography and mass spectrometry. The coating can be prepared easily, is mechanically stable, and exhibits relatively high thermal stability. It is capable of extracting phenolic compounds from water samples. Following thermal desorption, the phenols were quantified by gas chromatography with mass spectrometry. The effects of extraction temperature, extraction time, sample ionic strength, stirring rate, pH, desorption temperature and desorption time were studied. Under optimal conditions, the repeatability for one fiber (n = 5), expressed as the relative standard deviation, is between 6.2 and 9.1%. The detection limits range from 0.005 to 4 ng/mL. The method offers the advantage of being simple to use, with a shorter analysis time, lower cost of equipment and higher thermal stability of the fiber in comparison to conventional methods of analysis. PMID:26778724

  8. Advanced development in chemical analysis of Cordyceps.

    PubMed

    Zhao, J; Xie, J; Wang, L Y; Li, S P

    2014-01-01

    Cordyceps sinensis, also called DongChongXiaCao (winter worm summer grass) in Chinese, is a well-known and valued traditional Chinese medicine. In 2006, we wrote a review for discussing the markers and analytical methods in quality control of Cordyceps (J. Pharm. Biomed. Anal. 41 (2006) 1571-1584). Since then this review has been cited by others for more than 60 times, which suggested that scientists have great interest in this special herbal material. Actually, the number of publications related to Cordyceps after 2006 is about 2-fold of that in two decades before 2006 according to the data from Web of Science. Therefore, it is necessary to review and discuss the advanced development in chemical analysis of Cordyceps since then. PMID:23688494

  9. Cardiac phase: Amplitude analysis using macro programming

    SciTech Connect

    Logan, K.W.; Hickey, K.A.

    1981-11-01

    The analysis of EKG gated radionuclide cardiac imaging data with Fourier amplitude and phase images is becoming a valuable clinical technique, demonstrating location, size, and severity of regional ventricular abnormalities. Not all commercially available nuclear medicine computer systems offer software for phase and amplitude analysis; however, many systems do have the capability of linear image arithmetic using simple macro commands which can easily be sequenced into stored macro-strings or programs. Using simple but accurate series approximations for the Fourier operations, macro programs have been written for a Digital Equipment Corporation Gamma-11 system to obtain phase and amplitude images from routine gated cardiac studies. In addition, dynamic cine-mode presentation of the onset of mechanical systole is generated from the phase data, using only a second set of macro programs. This approach is easily adapted to different data acquisition protocols, and can be used on any system with macro commands for image arithmetic. Key words: Fourier analysis, cardiac cycle, gated blood pool imaging, amplitude image, phase image

  10. Understanding Phase-Change Memory Alloys from a Chemical Perspective

    PubMed Central

    Kolobov, A.V.; Fons, P.; Tominaga, J.

    2015-01-01

    Phase-change memories (PCM) are associated with reversible ultra-fast low-energy crystal-to-amorphous switching in GeTe-based alloys co-existing with the high stability of the two phases at ambient temperature, a unique property that has been recently explained by the high fragility of the glass-forming liquid phase, where the activation barrier for crystallisation drastically increases as the temperature decreases from the glass-transition to room temperature. At the same time the atomistic dynamics of the phase-change process and the associated changes in the nature of bonding have remained unknown. In this work we demonstrate that key to this behavior is the formation of transient three-center bonds in the excited state that is enabled due to the presence of lone-pair electrons. Our findings additionally reveal previously ignored fundamental similarities between the mechanisms of reversible photoinduced structural changes in chalcogenide glasses and phase-change alloys and offer new insights into the development of efficient PCM materials. PMID:26323962

  11. Understanding Phase-Change Memory Alloys from a Chemical Perspective

    NASA Astrophysics Data System (ADS)

    Kolobov, A. V.; Fons, P.; Tominaga, J.

    2015-09-01

    Phase-change memories (PCM) are associated with reversible ultra-fast low-energy crystal-to-amorphous switching in GeTe-based alloys co-existing with the high stability of the two phases at ambient temperature, a unique property that has been recently explained by the high fragility of the glass-forming liquid phase, where the activation barrier for crystallisation drastically increases as the temperature decreases from the glass-transition to room temperature. At the same time the atomistic dynamics of the phase-change process and the associated changes in the nature of bonding have remained unknown. In this work we demonstrate that key to this behavior is the formation of transient three-center bonds in the excited state that is enabled due to the presence of lone-pair electrons. Our findings additionally reveal previously ignored fundamental similarities between the mechanisms of reversible photoinduced structural changes in chalcogenide glasses and phase-change alloys and offer new insights into the development of efficient PCM materials.

  12. Ultra resolution chemical fingerprinting of dense non-aqueous phase liquids from manufactured gas plants by reversed phase comprehensive two-dimensional gas chromatography.

    PubMed

    McGregor, Laura A; Gauchotte-Lindsay, Caroline; Daéid, Niamh Nic; Thomas, Russell; Daly, Paddy; Kalin, Robert M

    2011-07-22

    Ultra resolution chemical fingerprinting of dense non-aqueous phase liquids (DNAPLs) from former manufactured gas plants (FMGPs) was investigated using comprehensive two-dimensional gas chromatography coupled with time of flight mass spectrometry (GC×GC TOFMS). Reversed phase GC×GC (i.e. a polar primary column coupled to a non-polar secondary column) was found to significantly improve the separation of polycyclic aromatic hydrocarbons (PAHs) and their alkylated homologues. Sample extraction and cleanup was performed simultaneously using accelerated solvent extraction (ASE), with recovery rates between 76% and 97%, allowing fast, efficient extraction with minimal solvent consumption. Principal component analysis (PCA) of the GC×GC data was performed in an attempt to differentiate between twelve DNAPLs based on their chemical composition. Correlations were discovered between DNAPL composition and historic manufacturing processes used at different FMGP sites. Traditional chemical fingerprinting methods generally follow a tiered approach with sample analysis on several different instruments. We propose ultra resolution chemical fingerprinting as a fast, accurate and precise method of obtaining more chemical information than traditional tiered approaches while using only a single analytical technique. PMID:21652041

  13. Chemical abundance analysis of 19 barium stars

    NASA Astrophysics Data System (ADS)

    Yang, Guo-Chao; Liang, Yan-Chun; Spite, Monique; Chen, Yu-Qin; Zhao, Gang; Zhang, Bo; Liu, Guo-Qing; Liu, Yu-Juan; Liu, Nian; Deng, Li-Cai; Spite, Francois; Hill, Vanessa; Zhang, Cai-Xia

    2016-01-01

    We aim at deriving accurate atmospheric parameters and chemical abundances of 19 barium (Ba) stars, including both strong and mild Ba stars, based on the high signal-to-noise ratio and high resolution Echelle spectra obtained from the 2.16 m telescope at Xinglong station of National Astronomical Observatories, Chinese Academy of Sciences. The chemical abundances of the sample stars were obtained from an LTE, plane-parallel and line-blanketed atmospheric model by inputting the atmospheric parameters (effective temperatures Teff, surface gravities log g, metallicity [Fe/H] and microturbulence velocity ξt) and equivalent widths of stellar absorption lines. These samples of Ba stars are giants as indicated by atmospheric parameters, metallicities and kinematic analysis about UVW velocity. Chemical abundances of 17 elements were obtained for these Ba stars. Their Na, Al, α- and iron-peak elements (O, Na, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Ni) are similar to the solar abundances. Our samples of Ba stars show obvious overabundances of neutron-capture (n-capture) process elements relative to the Sun. Their median abundances of [Ba/Fe], [La/Fe] and [Eu/Fe] are 0.54, 0.65 and 0.40, respectively. The Y I and Zr I abundances are lower than Ba, La and Eu, but higher than the α- and iron-peak elements for the strong Ba stars and similar to the iron-peak elements for the mild stars. There exists a positive correlation between Ba intensity and [Ba/Fe]. For the n-capture elements (Y, Zr, Ba, La), there is an anti-correlation between their [X/Fe] and [Fe/H]. We identify nine of our sample stars as strong Ba stars with [Ba/Fe] >0.6 where seven of them have Ba intensity Ba=2-5, one has Ba=1.5 and another one has Ba=1.0. The remaining ten stars are classified as mild Ba stars with 0.17<[Ba/Fe] <0.54.

  14. Collection and chemical analysis of lichens for biomonitoring. Book chapter

    SciTech Connect

    Jackson, L.L.; Ford, J.; Schwartzman, D.

    1991-01-01

    The chapter discusses the interrelated aspects of biomonitoring using chemical analysis of lichens. Many unique aspects of study objectives, study design (including design tasks, considerations, and sampling schemes), sample collection, sample preparation, and sample analysis that are required for a successful biomonitoring program using chemical analysis are emphasized. The advantages and disadvantages of common analytical methods suitable for chemical analysis of lichens are briefly discussed. Aspects of a quality assurance program and final contract reports are highlighted. In addition, some examples of studies using chemical analysis of lichens are discussed.

  15. Statistical and Microscopic Approach to Gas Phase Chemical Kinetics.

    ERIC Educational Resources Information Center

    Perez, J. M.; Quereda, R.

    1983-01-01

    Describes advanced undergraduate laboratory exercise examining the dependence of the rate constants and the instantaneous concentrations with the nature and energy content in a gas-phase complex reaction. Computer program (with instructions and computation flow charts) used with the exercise is available from the author. (Author/JN)

  16. Spectroscopic Chemical Analysis Methods and Apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F.; Reid, Ray D.

    2012-01-01

    This invention relates to non-contact spectroscopic methods and apparatus for performing chemical analysis and the ideal wavelengths and sources needed for this analysis. It employs deep ultraviolet (200- to 300-nm spectral range) electron-beam-pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor lightemitting devices, and hollow cathode metal ion lasers. Three achieved goals for this innovation are to reduce the size (under 20 L), reduce the weight [under 100 lb (.45 kg)], and reduce the power consumption (under 100 W). This method can be used in microscope or macroscope to provide measurement of Raman and/or native fluorescence emission spectra either by point-by-point measurement, or by global imaging of emissions within specific ultraviolet spectral bands. In other embodiments, the method can be used in analytical instruments such as capillary electrophoresis, capillary electro-chromatography, high-performance liquid chromatography, flow cytometry, and related instruments for detection and identification of unknown analytes using a combination of native fluorescence and/or Raman spectroscopic methods. This design provides an electron-beampumped semiconductor radiation-producing method, or source, that can emit at a wavelength (or wavelengths) below 300 nm, e.g. in the deep ultraviolet between about 200 and 300 nm, and more preferably less than 260 nm. In some variations, the method is to produce incoherent radiation, while in other implementations it produces laser radiation. In some variations, this object is achieved by using an AlGaN emission medium, while in other implementations a diamond emission medium may be used. This instrument irradiates a sample with deep UV radiation, and then uses an improved filter for separating wavelengths to be detected. This provides a multi-stage analysis of the sample. To avoid the difficulties related to producing deep UV semiconductor sources, a pumping approach has been developed that uses

  17. Rheological monitoring of phase separation induced by chemical reaction in thermoplastic-modified epoxy

    SciTech Connect

    Vinh-Tung, C.; Lachenal, G.; Chabert, B.

    1996-12-31

    The phase separation induced by chemical reaction in blends of tetraglycidyl-diaminodiphenylmethane epoxy resin with an aromatic diamine hardener and a thermoplastic was monitored. Rheological measurements and morphologies are described.

  18. Sensitivity analysis of volume scattering phase functions.

    PubMed

    Tuchow, Noah; Broughton, Jennifer; Kudela, Raphael

    2016-08-01

    To solve the radiative transfer equation and relate inherent optical properties (IOPs) to apparent optical properties (AOPs), knowledge of the volume scattering phase function is required. Due to the difficulty of measuring the phase function, it is frequently approximated. We explore the sensitivity of derived AOPs to the phase function parameterization, and compare measured and modeled values of both the AOPs and estimated phase functions using data from Monterey Bay, California during an extreme "red tide" bloom event. Using in situ measurements of absorption and attenuation coefficients, as well as two sets of measurements of the volume scattering function (VSF), we compared output from the Hydrolight radiative transfer model to direct measurements. We found that several common assumptions used in parameterizing the radiative transfer model consistently introduced overestimates of modeled versus measured remote-sensing reflectance values. Phase functions from VSF data derived from measurements at multiple wavelengths and a single scattering single angle significantly overestimated reflectances when using the manufacturer-supplied corrections, but were substantially improved using newly published corrections; phase functions calculated from VSF measurements using three angles and three wavelengths and processed using manufacture-supplied corrections were comparable, demonstrating that reasonable predictions can be made using two commercially available instruments. While other studies have reached similar conclusions, our work extends the analysis to coastal waters dominated by an extreme algal bloom with surface chlorophyll concentrations in excess of 100 mg m-3. PMID:27505819

  19. Importance of imaginary chemical potential for determination of QCD phase diagram

    NASA Astrophysics Data System (ADS)

    Kashiwa, Kouji; Kouno, Hiroaki; Sakai, Yuji; Yahiro, Masanobu

    2009-10-01

    Lattice QCD (LQCD) calculations have the well-known sign problem at finite real chemical potential. One approach to circumvent the problem is the analytic continuation of LQCD data to real chemical potential from imaginary one. This approach, however, has some problems in moderate real chemical potential region. Therefore, we propose the new approach, Imaginary chemical potential matching approach, to quantitatively determine the QCD phase diagram by using a phenomenological model that reproduce LQCD data at imaginary chemical potential. In this approach, we fit the model parameter by LQCD data at imaginary chemical potential. At the imaginary chemical potential, the QCD partition function has the special periodicity called Roberge-Weiss (RW) periodicity. Therefore, an adopted model must have the RW periodicity. We reveal the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model has the RW periodicity. Moreover, we investigate the meson mass behavior and show that meson mass is useful for fitting the model parameters at imaginary chemical potential.

  20. Development of a polysilicon process based on chemical vapor deposition (Phase 1 and Phase 2). Final report, 6 October 1979-25 June 1982

    SciTech Connect

    Plahutnik, F.; Arvidson, A.; Sawyer, D.; Sharp, K.

    1982-08-01

    The goal of this program was to demonstrate that a dichlorosilane based reductive chemical vapor deposition (CVD) process is capable of producing a high-purity, low-cost polycrystalline silicon. Physical form and purity of this material was to be consistent with FSA material requirements for manufacturing high efficiency solar cells. The feasibility phase (Phase 1) provided information through laboratory experiments relating to the kinetics of trichlorosilane redistribution, catalyst behavior, and decomposition characteristics of dichlorosilane. Of particular importance, Dowex MWA-1 was shown to be an effective redistribution catalyst at moderate temperatures and very few reactor related operational problems were observed during dichlorosilane decomposition. The demonstration phase (Phase 2) evaluated technology developed during Phase 1 at a dichlorosilane production and decomposition scale sufficient to allow scale-up for the Experimental Process System Development Unit (EPSDU). Catalyst life, polysilicon deposition rate, and product purity were established as acceptable in addition to defining process limitations. An economic analysis was completed for a 1000 metric ton per year commercial facility using Hemlock Semiconductor's Polysilicon Process Based On Chemical Vapor Deposition. This analysis indicated that polycrystalline silicon of semiconductor quality could be produced at a price of $20.27 per kilogram.

  1. A kinetic and equilibrium analysis of silicon carbide chemical vapor deposition on monofilaments

    NASA Technical Reports Server (NTRS)

    Gokoglu, S. A.; Kuczmarski, M. A.

    1993-01-01

    Chemical kinetics of atmospheric pressure silicon carbide (SiC) chemical vapor deposition (CVD) from dilute silane and propane source gases in hydrogen is numerically analyzed in a cylindrical upflow reactor designed for CVD on monofilaments. The chemical composition of the SiC deposit is assessed both from the calculated total fluxes of carbon and silicon and from chemical equilibrium considerations for the prevailing temperatures and species concentrations at and along the filament surface. The effects of gas and surface chemistry on the evolution of major gas phase species are considered in the analysis.

  2. Zeeman laser interferometry for detection and chemical analysis

    SciTech Connect

    Johnston, R.G.

    1993-12-01

    Zeeman interferometry has a number of applications for ultrasensitive detection and chemical analysis, including refractive index detection, micro-thermometry, thermooptic spectroscopy, and light scattering.

  3. Chemical fractionations in meteorites. VIII - Iron meteorites and the cosmochemical history of the metal phase

    NASA Technical Reports Server (NTRS)

    Kelly, W. R.; Larimer, J. W.

    1977-01-01

    The chemical composition of the metal phase of iron meteorites is traced through an idealized traditional history from condensation, oxidation, and accretion in the nebula to melting, segregation, and freezing in a parent body, considering the following fifteen elements: Au, Co, Cu, Fe, Ga, Ge, Ir, Mo, Ni, Os, Pd, Pt, Re, Rh, and Ru. Twelve iron meteorite groups resolved by Scott and Wasson (1975) are considered in the framework of cosmochemical historical analysis. The parent bodies of five of these groups seem to have had a traditional history. The others seem to have had more unusual histories. For example, the composition of the metal in group IVB matches that predicted for the metal condensate at 1270 K, implying accretion at high temperatures; and the metal in group IVA has a composition indicative of aggregates undergoing progressive stages of partial melting.

  4. Gas-phase silicon atom densities in the chemical vapor deposition of silicon from silane

    SciTech Connect

    Coltrin, M.E.; Breiland, W.G.; Ho, P.

    1993-12-31

    Silicon atom number density profiles have been measured using laser-induced fluorescence during the chemical vapor deposition of silicon from silane. Measurements were obtained in a rotating-disk reactor as a function of silane partial pressure and the amount of hydrogen added to the carrier gas. Absolute number densities were obtained using an atomic absorption technique. Results were compared with calculated density profiles from a model of the coupled fluid flow, gas-phase and surface chemistry for an infinite-radius rotating disk. An analysis of the reaction mechanism showed that the unimolecular decomposition of SiH{sub 2} is not the dominant source of Si atoms. Profile shapes and positions, and all experimental trends are well matched by the calculations. However, the calculated number density is up to 100 times smaller than measured.

  5. Supercomputer simulation of clay-water-chemical interactions, Phase 3

    SciTech Connect

    Cushman, J.H.

    1991-01-01

    This report contains sections describing: Monte Carlo Calculation of Chemical Potential of a Stockmayer Fluid, Fractional Brownian Diffusion in Molecularly Thin Films, On Spectral Measure and Monte Carlo Approaches to Flow in Heterogeneous Media, Shear Melting of Molecularly-Thin Confined Films, Nonlocal Diffusion and Strain-Induced Liquification at Particulate Media, Hierarchical Problems: Some conceptual Difficulties in the Development of Transport Equations, Application of Multiple-Angle-of-Incidence Ellipsometry to the Study of Thin Films Adsorbed on Surfaces, On Adsorption and Diffusion at Rough Surfaces: A Comparison of Statistical Mechanic, Molecular Dynamics and Kinetic Theory, Fluids in Micropores: Self-Diffusion in a Slit-Pore with Hard Rough Walls, and Nonlocal Transport Theories for Media with Microstructure.

  6. Stationary phase analysis of generalized cubic phase mask wavefront coding

    NASA Astrophysics Data System (ADS)

    Liu, Ming; Dong, Liquan; Zhao, Yuejin; Hui, Mei; Jia, Wei

    2013-07-01

    The modified generalized cubic phase mask (GCPM) has recently been applied in wavefront coding systems including infrared imaging and microscopy. In this paper, the stationary phase method is employed to analyze the GCPM characteristics. The SPA of the modulation transfer function (MTF) under misfocus aberration is derived for a wavefront coding system with a GCPM. The approximation corresponds with the Fast Fourier Transform (FFT) approach. On the basis of this approximation, we compare the characteristics of GCPM and cubic phase masks (CPM). A GCPM design approach based on stationary phase approximation is presented which helps to determine the initial parameter of phase mask, significantly decreasing the computational time required for numerical simulation.

  7. Two-phase flow in a chemically active porous medium

    SciTech Connect

    Darmon, Alexandre Dauchot, Olivier; Benzaquen, Michael; Salez, Thomas

    2014-12-28

    We study the problem of the transformation of a given reactant species into an immiscible product species, as they flow through a chemically active porous medium. We derive the equation governing the evolution of the volume fraction of the species, in a one-dimensional macroscopic description, identify the relevant dimensionless numbers, and provide simple models for capillary pressure and relative permeabilities, which are quantities of crucial importance when tackling multiphase flows in porous media. We set the domain of validity of our models and discuss the importance of viscous coupling terms in the extended Darcy’s law. We investigate numerically the steady regime and demonstrate that the spatial transformation rate of the species along the reactor is non-monotonous, as testified by the existence of an inflection point in the volume fraction profiles. We obtain the scaling of the location of this inflection point with the dimensionless lengths of the problem. Eventually, we provide key elements for optimization of the reactor.

  8. COLLECTION AND CHEMICAL ANALYSIS OF LICHENS FOR BIOMONITORING

    EPA Science Inventory

    This chapter discusses the interrelated aspects of biomonitoring using chemical analysis of lichens. Many unique aspects of study objectives, study design (including design tasks, considerations, and sampling schemes), sample collection, sample preparation, and sample analysis th...

  9. LSENS - GENERAL CHEMICAL KINETICS AND SENSITIVITY ANALYSIS CODE

    NASA Technical Reports Server (NTRS)

    Bittker, D. A.

    1994-01-01

    LSENS has been developed for solving complex, homogeneous, gas-phase, chemical kinetics problems. The motivation for the development of this program is the continuing interest in developing detailed chemical reaction mechanisms for complex reactions such as the combustion of fuels and pollutant formation and destruction. A reaction mechanism is the set of all elementary chemical reactions that are required to describe the process of interest. Mathematical descriptions of chemical kinetics problems constitute sets of coupled, nonlinear, first-order ordinary differential equations (ODEs). The number of ODEs can be very large because of the numerous chemical species involved in the reaction mechanism. Further complicating the situation are the many simultaneous reactions needed to describe the chemical kinetics of practical fuels. For example, the mechanism describing the oxidation of the simplest hydrocarbon fuel, methane, involves over 25 species participating in nearly 100 elementary reaction steps. Validating a chemical reaction mechanism requires repetitive solutions of the governing ODEs for a variety of reaction conditions. Analytical solutions to the systems of ODEs describing chemistry are not possible, except for the simplest cases, which are of little or no practical value. Consequently, there is a need for fast and reliable numerical solution techniques for chemical kinetics problems. In addition to solving the ODEs describing chemical kinetics, it is often necessary to know what effects variations in either initial condition values or chemical reaction mechanism parameters have on the solution. Such a need arises in the development of reaction mechanisms from experimental data. The rate coefficients are often not known with great precision and in general, the experimental data are not sufficiently detailed to accurately estimate the rate coefficient parameters. The development of a reaction mechanism is facilitated by a systematic sensitivity analysis

  10. Significance of vapor phase chemical reactions on CVD rates predicted by chemically frozen and local thermochemical equilibrium boundary layer theories

    NASA Technical Reports Server (NTRS)

    Gokoglu, Suleyman A.

    1988-01-01

    This paper investigates the role played by vapor-phase chemical reactions on CVD rates by comparing the results of two extreme theories developed to predict CVD mass transport rates in the absence of interfacial kinetic barrier: one based on chemically frozen boundary layer and the other based on local thermochemical equilibrium. Both theories consider laminar convective-diffusion boundary layers at high Reynolds numbers and include thermal (Soret) diffusion and variable property effects. As an example, Na2SO4 deposition was studied. It was found that gas phase reactions have no important role on Na2SO4 deposition rates and on the predictions of the theories. The implications of the predictions of the two theories to other CVD systems are discussed.

  11. CHEMICAL ANALYSIS METHODS FOR ATMOSPHERIC AEROSOL COMPONENTS

    EPA Science Inventory

    This chapter surveys the analytical techniques used to determine the concentrations of aerosol mass and its chemical components. The techniques surveyed include mass, major ions (sulfate, nitrate, ammonium), organic carbon, elemental carbon, and trace elements. As reported in...

  12. Changes in the chemical profile of cephalic salivary glands of Scaptotrigona postica (Hymenoptera, Meliponini) workers are phase related.

    PubMed

    Poiani, Silvana B; Morgan, E David; Drijfhout, Falko P; da Cruz-Landim, Carminda

    2015-09-01

    Most advanced eusocial bees recruit their nest mates to food resources. Recent studies in Meliponini species have revealed that the cephalic salivary (labial) glands (CSGs) are responsible for the production of scent trail pheromones. Studies on CSGs have shown that changes occur in worker glandular cell morphology from emergence from brood combs until forager phase, which may be correlated to changes in the composition of the CSG secretion. However, the composition of the CSG secretion and the chemical changes that occur in it according to the worker's life phase or tasks performed are unknown for many species, including Scaptotrigona postica. In this study, the chemical profile of CSG secretion in S. postica workers was studied. Glands were taken from specimens that were newly emerged (NE), working in the brood comb area (CA) and foraging (FO), and were analyzed by gas chromatography-mass spectrometry. The results showed that the glandular secretion consists of oxygenated compounds of middle volatility (acids, alcohols, aldehydes, ketones, esters and ether), and their quantity varies among the different life phases, increasing as the individual moves from intra- to extra-colonial activities. The NE phase contained the smallest variety and quantity of compounds. Because of the variability of compounds, the CA workers were separated into three subgroups according to the chemical constitution of their secretion. Forager workers showed the largest quantity and variety of chemical compounds. The major compounds in forager gland secretion were 7-hexadecen-1-yl acetate and 5-tetradecen-1-yl acetate. Statistical analysis indicates that the chemical composition of glandular secretion is phase related. PMID:26333928

  13. Phase transition of strongly interacting matter with a chemical potential dependent Polyakov loop potential

    NASA Astrophysics Data System (ADS)

    Shao, Guo-yun; Tang, Zhan-duo; Di Toro, Massimo; Colonna, Maria; Gao, Xue-yan; Gao, Ning

    2016-07-01

    We construct a hadron-quark two-phase model based on the Walecka-quantum hadrodynamics and the improved Polyakov-Nambu-Jona-Lasinio (PNJL) model with an explicit chemical potential dependence of Polyakov loop potential (μ PNJL model). With respect to the original PNJL model, the confined-deconfined phase transition is largely affected at low temperature and large chemical potential. Using the two-phase model, we investigate the equilibrium transition between hadronic and quark matter at finite chemical potentials and temperatures. The numerical results show that the transition boundaries from nuclear to quark matter move towards smaller chemical potential (lower density) when the μ -dependent Polyakov loop potential is taken. In particular, for charge asymmetric matter, we compute the local asymmetry of u , d quarks in the hadron-quark coexisting phase, and analyze the isospin-relevant observables possibly measurable in heavy-ion collision (HIC) experiments. In general new HIC data on the location and properties of the mixed phase would bring relevant information on the expected chemical potential dependence of the Polyakov loop contribution.

  14. Detection of unknown gas-phase chemical plumes in hyperspectral imagery

    NASA Astrophysics Data System (ADS)

    Theiler, James; Wohlberg, Brendt

    2013-05-01

    Gas-phase chemical plumes exhibit, particularly in the infrared, distinctive emission signatures as a function of wavelength. Hyperspectral imagery can exploit this distinctiveness to detect specific chemicals, even at low concentrations, using matched filters that are tailored both the the specific structure of the chemical signature and to the statistics of the background clutter. But what if the chemical species is unknown? One can apply matched filters to a long list of candidate chemicals (or chemical mixtures), or one can treat the problem as one of anomaly detection. In this case, however, the anomalous signals of interest are not completely unknown. Gas spectra are generically sparse (absorbing or emitting at only a few wavelengths), and this property can be exploited to enhance the sensitivity of anomaly detection algorithms. This paper investigates the utility of sparse signal anomaly detection for the problem of finding plumes of gas with unknown chemistry in hyperspectral imagery.

  15. Global analysis of the phase calibration operation

    NASA Astrophysics Data System (ADS)

    Lannes, André

    2005-04-01

    A global approach to phase calibration is presented. The corresponding theoretical framework calls on elementary concepts of algebraic graph theory (spanning tree of maximal weight, cycles) and algebraic number theory (lattice, nearest lattice point). The traditional approach can thereby be better understood. In radio imaging and in optical interferometry, the self-calibration procedures must often be conducted with much care. The analysis presented should then help in finding a better compromise between the coverage of the calibration graph (which must be as complete as possible) and the quality of the solution (which must of course be reliable).

  16. Global analysis of the phase calibration operation.

    PubMed

    Lannes, André

    2005-04-01

    A global approach to phase calibration is presented. The corresponding theoretical framework calls on elementary concepts of algebraic graph theory (spanning tree of maximal weight, cycles) and algebraic number theory (lattice, nearest lattice point). The traditional approach can thereby be better understood. In radio imaging and in optical interferometry, the self-calibration procedures must often be conducted with much care. The analysis presented should then help in finding a better compromise between the coverage of the calibration graph (which must be as complete as possible) and the quality of the solution (which must of course be reliable). PMID:15839277

  17. Metal hydride/chemical heat-pump development project. Phase I. Final report

    SciTech Connect

    Argabright, T.A.

    1982-02-01

    The metal hydride/chemical heat pump (MHHP) is a chemical heat pump containing two hydrides for the storage and/or recovery of thermal energy. It utilizes the heat of reaction of hydrogen with specific metal alloys. The MHHP design can be tailored to provide heating and/or cooling or temperature upgrading over a wide range of input and ambient temperatures. The system can thus be used with a variety of heat sources including waste heat, solar energy or a fossil fuel. The conceptual design of the MHHP was developed. A national market survey including a study of applications and market sectors was conducted. The technical tasks including conceptual development, thermal and mechanical design, laboratory verification of design and material performance, cost analysis and the detailed design of the Engineering Development Test Unit (EDTU) were performed. As a result of the market study, the temperature upgrade cycle of the MHHP was chosen for development. Operating temperature ranges for the upgrader were selected to be from 70 to 110/sup 0/C (160 to 230/sup 0/F) for the source heat and 140 to 190/sup 0/C (280 to 375/sup 0/F) for the product heat. These ranges are applicable to many processes in industries such as food, textile, paper and pulp, and chemical. The hydride pair well suited for these temperatures is LaNi/sub 5//LaNi/sub 4/ /sub 5/Al/sub 0/ /sub 5/. The EDTU was designed for the upgrade cycle. It is a compact finned tube arrangement enclosed in a pressure vessel. This design incorporates high heat transfer and low thermal mass in a system which maximizes the coefficient of performance (COP). It will be constructed in Phase II. Continuation of this effort is recommended.

  18. Chemical ordering suppresses large-scale electronic phase separation in doped manganites

    NASA Astrophysics Data System (ADS)

    Zhu, Yinyan; Du, Kai; Niu, Jiebin; Lin, Lingfang; Wei, Wengang; Liu, Hao; Lin, Hanxuan; Zhang, Kai; Yang, Tieying; Kou, Yunfang; Shao, Jian; Gao, Xingyu; Xu, Xiaoshan; Wu, Xiaoshan; Dong, Shuai; Yin, Lifeng; Shen, Jian

    2016-04-01

    For strongly correlated oxides, it has been a long-standing issue regarding the role of the chemical ordering of the dopants on the physical properties. Here, using unit cell by unit cell superlattice growth technique, we determine the role of chemical ordering of the Pr dopant in a colossal magnetoresistant (La1-yPry)1-xCaxMnO3 (LPCMO) system, which has been well known for its large length-scale electronic phase separation phenomena. Our experimental results show that the chemical ordering of Pr leads to marked reduction of the length scale of electronic phase separations. Moreover, compared with the conventional Pr-disordered LPCMO system, the Pr-ordered LPCMO system has a metal-insulator transition that is ~100 K higher because the ferromagnetic metallic phase is more dominant at all temperatures below the Curie temperature.

  19. Chemical ordering suppresses large-scale electronic phase separation in doped manganites

    PubMed Central

    Zhu, Yinyan; Du, Kai; Niu, Jiebin; Lin, Lingfang; Wei, Wengang; Liu, Hao; Lin, Hanxuan; Zhang, Kai; Yang, Tieying; Kou, Yunfang; Shao, Jian; Gao, Xingyu; Xu, Xiaoshan; Wu, Xiaoshan; Dong, Shuai; Yin, Lifeng; Shen, Jian

    2016-01-01

    For strongly correlated oxides, it has been a long-standing issue regarding the role of the chemical ordering of the dopants on the physical properties. Here, using unit cell by unit cell superlattice growth technique, we determine the role of chemical ordering of the Pr dopant in a colossal magnetoresistant (La1−yPry)1−xCaxMnO3 (LPCMO) system, which has been well known for its large length-scale electronic phase separation phenomena. Our experimental results show that the chemical ordering of Pr leads to marked reduction of the length scale of electronic phase separations. Moreover, compared with the conventional Pr-disordered LPCMO system, the Pr-ordered LPCMO system has a metal–insulator transition that is ∼100 K higher because the ferromagnetic metallic phase is more dominant at all temperatures below the Curie temperature. PMID:27053071

  20. Nanoscale Chemical Imaging of a Dynamic Molecular Phase Boundary with Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy.

    PubMed

    Jiang, Nan; Chiang, Naihao; Madison, Lindsey R; Pozzi, Eric A; Wasielewski, Michael R; Seideman, Tamar; Ratner, Mark A; Hersam, Mark C; Schatz, George C; Van Duyne, Richard P

    2016-06-01

    Nanoscale chemical imaging of a dynamic molecular phase boundary has broad implications for a range of problems in catalysis, surface science, and molecular electronics. While scanning probe microscopy (SPM) is commonly used to study molecular phase boundaries, its information content can be severely compromised by surface diffusion, irregular packing, or three-dimensional adsorbate geometry. Here, we demonstrate the simultaneous chemical and structural analysis of N-N'-bis(2,6-diisopropylphenyl)-1,7-(4'-t-butylphenoxy)perylene-3,4:9,10-bis(dicarboximide) (PPDI) molecules by UHV tip-enhanced Raman spectroscopy. Both condensed and diffusing domains of PPDI coexist on Ag(100) at room temperature. Through comparison with time-dependent density functional theory simulations, we unravel the orientation of PPDI molecules at the dynamic molecular domain boundary with unprecedented ∼4 nm spatial resolution. PMID:27183322

  1. Nodal analysis of two-phase instabilities

    SciTech Connect

    Lahey, R.T. Jr.; Garea, V.P.

    1995-10-01

    Nodal models having moving nodal boundaries have been developed for the analysis of two-phase flow instabilities in a boiling channel. The first model, which was based on a Galerkin method for the discretization, has been found to be accurate in the prediction of the onset of instabilities as well as the frequency of oscillations. This model however, had some problems with the prediction of chaotic phenomena and did not allow for flow reversal in the channel. A second nodal model, based on a finite difference approach, has been found to perform better for the prediction of non-linear response and it also allows for flow reversal. Both models are numerically more efficient than the existing fixed grid models for instabilities analysis.

  2. Wavelet Analysis for Acoustic Phased Array

    NASA Astrophysics Data System (ADS)

    Kozlov, Inna; Zlotnick, Zvi

    2003-03-01

    Wavelet spectrum analysis is known to be one of the most powerful tools for exploring quasistationary signals. In this paper we use wavelet technique to develop a new Direction Finding (DF) Algorithm for the Acoustic Phased Array (APA) systems. Utilising multi-scale analysis of libraries of wavelets allows us to work with frequency bands instead of individual frequency of an acoustic source. These frequency bands could be regarded as features extracted from quasistationary signals emitted by a noisy object. For detection, tracing and identification of a sound source in a noisy environment we develop smart algorithm. The essential part of this algorithm is a special interacting procedure of the above-mentioned DF-algorithm and the wavelet-based Identification (ID) algorithm developed in [4]. Significant improvement of the basic properties of a receiving APA pattern is achieved.

  3. Parametric phase diffusion analysis of irregular oscillations

    NASA Astrophysics Data System (ADS)

    Schwabedal, Justus T. C.

    2014-09-01

    Parametric phase diffusion analysis (ΦDA), a method to determine variability of irregular oscillations, is presented. ΦDA is formulated as an analysis technique for sequences of Poincaré return times found in numerous applications. The method is unbiased by the arbitrary choice of Poincaré section, i.e. isophase, which causes a spurious component in the Poincaré return times. Other return-time variability measures can be biased drastically by these spurious return times, as shown for the Fano factor of chaotic oscillations in the Rössler system. The empirical use of ΦDA is demonstrated in an application to heart rate data from the Fantasia Database, for which ΦDA parameters successfully classify heart rate variability into groups of age and gender.

  4. Two-phase/two-phase heat exchanger analysis

    NASA Technical Reports Server (NTRS)

    Kim, Rhyn H.

    1992-01-01

    A capillary pumped loop (CPL) system with a condenser linked to a double two-phase heat exchanger is analyzed numerically to simulate the performance of the system from different starting conditions to a steady state condition based on a simplified model. Results of the investigation are compared with those of similar apparatus available in the Space Station applications of the CPL system with a double two-phase heat exchanger.

  5. Chemical Characterization of Secondary Organic Aerosol Formed from Atmospheric Aqueous-phase Reactions of Phenolic Compounds

    NASA Astrophysics Data System (ADS)

    Yu, L.; Smith, J.; Anastasio, C.; Zhang, Q.

    2012-12-01

    Phenolic compounds, which are released in significant amounts from biomass burning, may undergo fast aqueous-phase reactions to form secondary organic aerosol (SOA) in the atmosphere. Understanding the aqueous-phase reaction mechanisms of these compounds and the composition of their reaction products is thus important for constraining SOA sources and predicting organic aerosol properties in models. In this study, we investigate the aqueous-phase reactions of three phenols (phenol, guaiacol and syringol) with two oxidants - excited triplet states (3C*) of non-phenolic aromatic carbonyls and hydroxyl radical (OH). By employing four analytical methods including high-resolution aerosol mass spectrometry, total organic carbon analysis, ion chromatography, and liquid chromatography-mass spectrometry, we thoroughly characterize the chemical compositions of the low volatility reaction products of phenols and propose formation mechanisms based on this information. Our results indicate that phenolic SOA is highly oxygenated, with O/C ratios in the range of 0.83-1.03, and that the SOA of phenol is usually more oxidized than those of guaiacol and syringol. Among the three precursors, syringol generates the largest fraction of higher molecular weight (MW) products. For the same precursor, the SOA formed via reaction with 3C* is less oxidized than that formed via reaction with OH. In addition, oxidation by 3C* enhances the formation of higher MW species, including phenolic dimers, higher oligomers and hydroxylated products, compared to reactions initiated by OH, which appear to favor the formation of organic acids. However, our results indicate that the yields of small organic acids (e.g., formate, acetate, oxalate, and malate) are low for both reaction pathways, together accounting for less than 5% of total SOA mass.

  6. Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics

    SciTech Connect

    Yu H. G.; Muckerman, J.T.

    2012-05-29

    The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

  7. Determination of QCD phase diagram from the imaginary chemical potential region

    SciTech Connect

    Sakai, Yuji; Kashiwa, Kouji; Yahiro, Masanobu; Kouno, Hiroaki; Matsuzaki, Masayuki

    2009-05-01

    We test the reliability of the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model, comparing the model result with the lattice data at nonzero imaginary chemical potential. The PNJL model with the vector-type four-quark and scalar-type eight-quark interactions reproduces the lattice data on the pseudocritical temperatures of the deconfinement and chiral phase transitions. The QCD phase diagram in the real chemical potential region is predicted by the PNJL model. The critical end point survives, even if the vector-type four-quark interaction is taken into account.

  8. Chemical studies of elements with Z ≥ 104 in liquid phase

    NASA Astrophysics Data System (ADS)

    Nagame, Yuichiro; Kratz, Jens Volker; Schädel, Matthias

    2015-12-01

    Recent studies of the chemical separation and characterization experiments of the first three transactinide elements, rutherfordium (Rf), dubnium (Db), and seaborgium (Sg), conducted atom-at-a-time in liquid phases, are reviewed. A short description on experimental techniques based on partition methods, specifically automated rapid chemical separation systems, is also given. A newly developed experimental approach to investigate single atoms of the heaviest elements with an electrochemical method is introduced. Perspectives for liquid-phase chemistry experiments on heavier elements are briefly discussed.

  9. Environmental analysis of the chemical release module. [space shuttle payload

    NASA Technical Reports Server (NTRS)

    Heppner, J. P.; Dubin, M.

    1980-01-01

    The environmental analysis of the Chemical Release Module (a free flying spacecraft deployed from the space shuttle to perform chemical release experiments) is reviewed. Considerations of possible effects of the injectants on human health, ionosphere, weather, ground based optical astronomical observations, and satellite operations are included. It is concluded that no deleterious environmental effects of widespread or long lasting nature are anticipated from chemical releases in the upper atmosphere of the type indicated for the program.

  10. Solid Phase Microextraction for the Analysis of Nuclear Weapons

    SciTech Connect

    Chambers, D M

    2001-06-01

    This document is a compendium of answers to commonly asked questions about solid phase microextraction as it relates to the analysis of nuclear weapons. We have also included a glossary of terms associated with this analytical method as well as pertinent weapons engineering terminology. Microextraction is a new collection technique being developed to nonintrusively sample chemicals from weapon headspace gases for subsequent analysis. The chemicals that are being targeted outgas from the high explosives and other organic materials used in the weapon assembly. This technique is therefore a valuable tool to: (1) remotely detect and assess the aging of Lawrence Livermore National Laboratory (LLNL) and, in some cases, Sandia National Laboratory (SNL) organic materials; and (2) identify potential compatibility issues (i.e., materials interactions) that should be more carefully monitored during surveillance tear-downs. Microextraction is particularly attractive because of the practical constraints inherent to the weapon surveillance procedure. To remain transparent to other core surveillance activities and fall within nuclear safety guidelines, headspace analysis of the weapons requires a procedure that: (1) maintains ambient temperature conditions; (2) allows practical collection times of less than 20 min; (3) maintains the integrity of the weapon gas volume; (4) provides reproducible and quantitative results; and (5) can identify all possible targets.

  11. Shifting Phases for Patchy Particles - Effect of mutagenesis and chemical modification on the phase diagram of human gamma D crystallin

    NASA Astrophysics Data System (ADS)

    McManus, Jennifer J.; James, Susan; McNamara, Ruth; Quinn, Michelle

    2014-03-01

    Single mutations in human gamma D crystallin (HGD), a protein found in the eye lens are associated with several childhood cataracts. Phase diagrams for several of these protein mutants have been measured and reveal that phase boundaries are shifted compared with the native protein, leading to condensation of protein in a physiologically relevant regime. Using HGD as a model protein, we have constructed phase diagrams for double mutants of the protein, incorporating two single amino acid substitutions for which phase diagrams are already known. In doing so, the characteristics of each of the single mutations are maintained but both are now present in the same protein particle. While these proteins are not of interest physiologically, this strategy allows the controlled synthesis of nano-scale patchy particles in which features associated with a known phase behavior can be included. It can also provide a strategy for the controlled crystallisation of proteins. Phase boundaries also change after the chemical modification of the protein, through the covalent attachment of fluorescent labels, for example, and this will also be discussed. The authors acknowledge Science Foundation Ireland Stokes Lectureship and Grant 11/RFP.1/PHY/3165. The authors also acknowledge the Irish Research Council and the John and Pat Hume Scholarship.

  12. Fast Method for Computing Chemical Potentials and Liquid-Liquid Phase Equilibria of Macromolecular Solutions.

    PubMed

    Qin, Sanbo; Zhou, Huan-Xiang

    2016-08-25

    Chemical potential is a fundamental property for determining thermodynamic equilibria involving exchange of molecules, such as between two phases of molecular systems. Previously, we developed the fast Fourier transform (FFT)-based method for Modeling Atomistic Protein-crowder interactions (FMAP) to calculate excess chemical potentials according to the Widom insertion. Intermolecular interaction energies were expressed as correlation functions and evaluated via FFT. Here, we extend this method to calculate liquid-liquid phase equilibria of macromolecular solutions. Chemical potentials are calculated by FMAP over a wide range of molecular densities, and the condition for coexistence of low- and high-density phases is determined by the Maxwell equal-area rule. When benchmarked on Lennard-Jones fluids, our method produces an accurate phase diagram at 18% of the computational cost of the current best method. Importantly, the gain in computational speed increases dramatically as the molecules become more complex, leading to many orders of magnitude in speed up for atomistically represented proteins. We demonstrate the power of FMAP by reporting the first results for the liquid-liquid coexistence curve of γII-crystallin represented at the all-atom level. Our method may thus open the door to accurate determination of phase equilibria for macromolecular mixtures such as protein-protein mixtures and protein-RNA mixtures, that are known to undergo liquid-liquid phase separation, both in vitro and in vivo. PMID:27327881

  13. The chemical evolution in the early phases of massive star formation

    NASA Astrophysics Data System (ADS)

    Gerner, Thomas; Beuther, Henrik; Semenov, Dmitry; Linz, Hendrik; Vasyunina, Tatiana; Dullemond, Cornelis; Bihr, Simon; Henning, Thomas

    2013-07-01

    Understanding the chemical evolution of young (high-mass) star-forming regions is a central topic in star formation research. The chemistry is employed as a unique tool: 1) to investigate the underlying physical processes and 2) to characterize the evolution of the chemical composition. With these aims in mind, we observed a sample of 59 high-mass star-forming regions at different evolutionary stages varying from the early starless phase of Infrared Dark Clouds (IRDC) to High Mass Protostellar Objects (HMPO) to Hot Molecular Cores (HMC) and, finally, Ultra Compact HII regions (UCHII) at 1mm and 3mm with the IRAM 30m telescope. We determined their large-scale chemical abundances and column densities and found that the chemical composition evolves along with the evolutionary stages. We modeled the chemical evolution in these environments, using a 1D physical model where density and temperature vary from stage to stage coupled with an advanced gas-grain chemical model. By varying the temperature and density structure the best-fit chi-square values of all the relevant parameters were derived. A satisfying overall agreement between observed and modeled column densities for most of the molecules in all evolutionary stages was obtained. In addition the best-fit model provided chemical ages for each phase.

  14. Chemical properties and methods of analysis of refractory compounds

    NASA Technical Reports Server (NTRS)

    Samsonov, G. V. (Editor); Frantsevich, I. N. (Editor); Yeremenko, V. N. (Editor); Nazarchuk, T. N. (Editor); Popova, O. I. (Editor)

    1978-01-01

    Reactions involving refractory metals and the alloys based on them are discussed. Chemical, electrochemical, photometric, spectrophotometric, and X-ray analysis are among the methods described for analyzing the results of the reactions and for determining the chemical properties of these materials.

  15. Alpha particle backscattering measurements used for chemical analysis of surfaces

    NASA Technical Reports Server (NTRS)

    Patterson, J. H.

    1967-01-01

    Alpha particle backscattering performs a chemical analysis of surfaces. The apparatus uses a curium source and a semiconductor detector to determine the energy spectrum of the particles. This in turn determines the chemical composition of the surface after calibration to known samples.

  16. Scaffold topologies. 2. Analysis of chemical databases.

    PubMed

    Wester, Michael J; Pollock, Sara N; Coutsias, Evangelos A; Allu, Tharun Kumar; Muresan, Sorel; Oprea, Tudor I

    2008-07-01

    We have systematically enumerated graph representations of scaffold topologies for up to eight-ring molecules and four-valence atoms, thus providing coverage of the lower portion of the chemical space of small molecules (Pollock et al. J. Chem. Inf. Model., this issue). Here, we examine scaffold topology distributions for several databases: ChemNavigator and PubChem for commercially available chemicals, the Dictionary of Natural Products, a set of 2742 launched drugs, WOMBAT, a database of medicinal chemistry compounds, and two subsets of PubChem, "actives" and DSSTox comprising toxic substances. We also examined a virtual database of exhaustively enumerated small organic molecules, GDB (Fink et al. Angew. Chem., Int. Ed. 2005, 44, 1504-1508), and we contrast the scaffold topology distribution from these collections to the complete coverage of up to eight-ring molecules. For reasons related, perhaps, to synthetic accessibility and complexity, scaffolds exhibiting six rings or more are poorly represented. Among all collections examined, PubChem has the greatest scaffold topological diversity, whereas GDB is the most limited. More than 50% of all entries (13 000 000+ actual and 13 000 000+ virtual compounds) exhibit only eight distinct topologies, one of which is the nonscaffold topology that represents all treelike structures. However, most of the topologies are represented by a single or very small number of examples. Within topologies, we found that three-way scaffold connections (3-nodes) are much more frequent compared to four-way (4-node) connections. Fused rings have a slightly higher frequency in biologically oriented databases. Scaffold topologies can be the first step toward an efficient coarse-grained classification scheme of the molecules found in chemical databases. PMID:18605681

  17. Standard methods for chemical analysis of special brasses and bronzes

    SciTech Connect

    Not Available

    1980-01-01

    These methods cover procedures for the chemical analysis of the commercial alloys known as copper-base alloy ingots for sand castings, forging rods, bars, and shapes; aluminum brass; manganese bronze; phosphor bronze; copper-silicon alloys; and similar alloys.

  18. BIOASSAY-DIRECTED CHEMICAL ANALYSIS IN ENVIRONMENTAL RESEARCH

    EPA Science Inventory

    The use of short-term bioassay tests in conjunction with analytical measurements, constitute a powerful tool for identifying important environmental contaminants. The authors have coined the terminology 'bioassay directed chemical analysis' to best describe this marriage of analy...

  19. Phase structure of two-flavor QCD at finite chemical potential.

    PubMed

    Braun, Jens; Haas, Lisa M; Marhauser, Florian; Pawlowski, Jan M

    2011-01-14

    We study the phase diagram of two-flavor QCD at imaginary chemical potentials in the chiral limit. To this end we compute order parameters for chiral symmetry breaking and quark confinement. The interrelation of quark confinement and chiral symmetry breaking is analyzed with a new order parameter for the confinement phase transition. We show that it is directly related to both the quark density as well as the Polyakov loop expectation value. Our analytical and numerical results suggest a close relation between the chiral and the confinement phase transition. PMID:21405221

  20. Open burning of agricultural biomass: Physical and chemical properties of particle-phase emissions

    NASA Astrophysics Data System (ADS)

    Hays, Michael D.; Fine, Philip M.; Geron, Christopher D.; Kleeman, Michael J.; Gullett, Brian K.

    We present the physical and chemical characterization of particulate matter (PM 2.5) emissions from simulated agricultural fires (AFs) of surface residuals of two major grain crops, rice ( Oryza sativa) and wheat ( Triticum aestivum L.). The O 2 levels and CO/CO 2 ratios of the open burn simulations are typical of the field fires of agricultural residues. In the AF plumes, we observe predominantly accumulation mode (100-1000 nm) aerosols. The mean PM 2.5 mass emission factors from replicate burns of the wheat and rice residuals are 4.7±0.04 and 13.0±0.3 g kg -1 of dry biomass, respectively. The combustion-derived PM emissions from wheat are enriched in K (31% weight/weight, w/w) and Cl (36% w/w), whereas the PM emissions from rice are largely carbonaceous (84% w/w). Molecular level gas chromatography/mass spectrometry analysis of PM 2.5 solvent extracts identifies organic matter that accounts for as much as 18% of the PM mass emissions. A scarcity of detailed PM-phase chemical emissions data from AFs required that comparisons among other biomass combustion groups (wildfire, woodstove, and fireplace) be made. Statistical tests for equal variance among these groups indicate that the degree to which molecular emissions vary is compound dependent. Analysis of variance testing shows significant differences in the mean values of certain n-alkane, polycyclic aromatic hydrocarbon (PAH), oxy-PAH, and sugar marker compounds common to the biomass combustion types. Individual pairwise comparisons of means at the combustion group level confirm this result but suggest that apportioning airborne PM to these sources may require a more comprehensive use of the chemical emissions fingerprints. Hierarchical clustering of source test observations using molecular markers indicates agricultural fuels as distinct from other types of biomass combustion or biomass species. Rough approximations of the total potential PM 2.5 emissions outputs from the combustion of the wheat and rice

  1. Chemical Diversity, Origin, and Analysis of Phycotoxins.

    PubMed

    Rasmussen, Silas Anselm; Andersen, Aaron John Christian; Andersen, Nikolaj Gedsted; Nielsen, Kristian Fog; Hansen, Per Juel; Larsen, Thomas Ostenfeld

    2016-03-25

    Microalgae, particularly those from the lineage Dinoflagellata, are very well-known for their ability to produce phycotoxins that may accumulate in the marine food chain and eventually cause poisoning in humans. This includes toxins accumulating in shellfish, such as saxitoxin, okadaic acid, yessotoxins, azaspiracids, brevetoxins, and pinnatoxins. Other toxins, such as ciguatoxins and maitotoxins, accumulate in fish, where, as is the case for the latter compounds, they can be metabolized to even more toxic metabolites. On the other hand, much less is known about the chemical nature of compounds that are toxic to fish, the so-called ichthyotoxins. Despite numerous reports of algal blooms causing massive fish kills worldwide, only a few types of compounds, such as the karlotoxins, have been proven to be true ichthyotoxins. This review will highlight marine microalgae as the source of some of the most complex natural compounds known to mankind, with chemical structures that show no resemblance to what has been characterized from plants, fungi, or bacteria. In addition, it will summarize algal species known to be related to fish-killing blooms, but from which ichthyotoxins are yet to be characterized. PMID:26901085

  2. 2005 Annual Report Summer Research Institute Interfacial and Condensed Phase Chemical Physics

    SciTech Connect

    Barlow, Stephan E.

    2005-11-15

    The Pacific Northwest National Laboratory (PNNL) hosted its second annual Summer Research Institute in Interfacial and Condensed Phase Chemical Physics from May through September 2005. During this period, sixteen PNNL scientists hosted fourteen young scientists from eleven different universities. Of the fourteen participants, twelve were graduate students; one was a postdoctoral fellow; and one was a university faculty member.

  3. Zebrafish Developmental Screening of the ToxCast™ Phase I Chemical Library

    EPA Science Inventory

    Zebrafish (Danio rerio) is an emerging toxicity screening model for both human health and ecology. As part of the Computational Toxicology Research Program of the U.S. EPA, the toxicity of the 309 ToxCast™ Phase I chemicals was assessed using a zebrafish screen for developmental ...

  4. Chemical studies of elements with Z ⩾ 104 in gas phase

    NASA Astrophysics Data System (ADS)

    Türler, Andreas; Eichler, Robert; Yakushev, Alexander

    2015-12-01

    Chemical investigations of superheavy elements in the gas-phase, i.e. elements with Z ≥ 104, allow assessing the influence of relativistic effects on their chemical properties. Furthermore, for some superheavy elements and their compounds quite unique gas-phase chemical properties were predicted. The experimental verification of these properties yields supporting evidence for a firm assignment of the atomic number. Prominent examples are the high volatility observed for HsO4 or the very weak interaction of Cn with gold surfaces. The unique properties of HsO4 were exploited to discover the doubly-magic even-even nucleus 270Hs and the new isotope 271Hs. The combination of kinematic pre-separation and gas-phase chemistry allowed gaining access to a new class of relatively fragile compounds, the carbonyl complexes of elements Sg through Mt. A not yet resolved issue concerns the interaction of Fl with gold surfaces. While competing experiments agree on the fact that Fl is a volatile element, there are discrepancies concerning its adsorption on gold surfaces with respect to its daughter Cn. The elucidation of these and other questions amounts to the fascination that gas-phase chemical investigations exert on current research at the extreme limits of chemistry today.

  5. Liquid-phase catalytic processing of biomass-derived oxygenated hydrocarbons to fuels and chemicals.

    PubMed

    Chheda, Juben N; Huber, George W; Dumesic, James A

    2007-01-01

    Biomass has the potential to serve as a sustainable source of energy and organic carbon for our industrialized society. The focus of this Review is to present an overview of chemical catalytic transformations of biomass-derived oxygenated feedstocks (primarily sugars and sugar-alcohols) in the liquid phase to value-added chemicals and fuels, with specific examples emphasizing the development of catalytic processes based on an understanding of the fundamental reaction chemistry. The key reactions involved in the processing of biomass are hydrolysis, dehydration, isomerization, aldol condensation, reforming, hydrogenation, and oxidation. Further, it is discussed how ideas based on fundamental chemical and catalytic concepts lead to strategies for the control of reaction pathways and process conditions to produce H(2)/CO(2) or H(2)/CO gas mixtures by aqueous-phase reforming, to produce furan compounds by selective dehydration of carbohydrates, and to produce liquid alkanes by the combination of aldol condensation and dehydration/hydrogenation processes. PMID:17659519

  6. Heterogeneous Catalytic Conversion of Biobased Chemicals into Liquid Fuels in the Aqueous Phase.

    PubMed

    Wu, Kejing; Wu, Yulong; Chen, Yu; Chen, Hao; Wang, Jianlong; Yang, Mingde

    2016-06-22

    Different biobased chemicals are produced during the conversion of biomass into fuels through various feasible technologies (e.g., hydrolysis, hydrothermal liquefaction, and pyrolysis). The challenge of transforming these biobased chemicals with high hydrophilicity is ascribed to the high water content of the feedstock and the inevitable formation of water. Therefore, aqueous-phase processing is an interesting technology for the heterogeneous catalytic conversion of biobased chemicals. Different reactions, such as dehydration, isomerization, aldol condensation, ketonization, and hydrogenation, are applied for the conversion of sugars, furfural/hydroxymethylfurfural, acids, phenolics, and so on over heterogeneous catalysts. The activity, stability, and reusability of the heterogeneous catalysts in water are summarized, and deactivation processes and several strategies are introduced to improve the stability of heterogeneous catalysts in the aqueous phase. PMID:27158985

  7. SYSTEMS CHEMICAL ANALYSIS OF PETROLEUM POLLUTANTS

    EPA Science Inventory

    The application of an established mathematical treatment useful for the characterization and identification of petroleum pollutants is described. Using discriminant analysis of relevant infrared spectrophotometric data, 99% of numerous known and unknown oil samples have been corr...

  8. Non-stationary filtration mode during chemical reactions with the gas phase

    NASA Astrophysics Data System (ADS)

    Zavialov, Ivan; Konyukhov, Andrey; Negodyaev, Sergey

    2015-04-01

    An experimental and numerical study of filtration accompanied by chemical reactions between displacing fluid and solid skeleton is considered. Glass balls (400-500 μm in diameter) were placed in 1 cm gap between two glass sheets and were used as model porous medium. The baking soda was added to the glass balls. The 70% solution of acetic acid was used as the displacer. The modeling porous medium was saturated with a mineral oil, and then 70% solution of colored acetic acid was pumped through the medium. The glass balls and a mineral oil have a similar refractive index, so the model porous medium was optically transparent. During the filtration, the gas phase was generated by the chemical reactions between the baking soda and acetic acid, and time-dependent displacement of the chemical reaction front was observed. The front of the chemical reaction was associated with the most intensive gas separation. The front moved, stopped, and then moved again to the area where it had been already. We called this process a secondary oxidation wave. To describe this effect, we added to the balance equations a term associated with the formation and disappearance of phases due to chemical reactions. The equations were supplemented by Darcy's law for multiphase filtration. Nonstationarity front propagation of the chemical reaction in the numerical experiment was observed at Damköhler numbers greater than 100. The mathematical modelling was agreed well with the experimental results.

  9. RNA footprinting analysis using ion pair reverse phase liquid chromatography.

    PubMed Central

    Dickman, Mark J; Conroy, Matthew J; Grasby, Jane A; Hornby, David P

    2002-01-01

    Hydroxyl radical footprinting is a powerful technique often employed in characterization of the tertiary interactions between proteins and nucleic acids. Following the generation of a nucleic acid "ladder" either by chemical or enzymatic reactions, the radiolabeled products are traditionally separated by denaturing gel electrophoresis and further quantified by phosphorimaging techniques. Here we report the use of ion pair reverse phase liquid chromatography to analyze the products of an RNA footprinting reaction using fluorescently labeled RNA molecules. This technique offers several advantages over existing procedures, including rapid analysis, automation, and direct quantification of the cleavage products without the need to employ radiolabeling. To illustrate the resolving power of this technique, we have analyzed the products of base hydrolysis, generated from a fluorescently labeled RNA molecule and have subsequently used this method to define the solvent accessibility of the substrate strand as it docks with the hairpin ribozyme. PMID:11911369

  10. Mitochondrial and Chloroplast Stress Responses Are Modulated in Distinct Touch and Chemical Inhibition Phases1[OPEN

    PubMed Central

    Ivanova, Aneta; Millar, A. Harvey; Whelan, James

    2016-01-01

    Previous studies have identified a range of transcription factors that modulate retrograde regulation of mitochondrial and chloroplast functions in Arabidopsis (Arabidopsis thaliana). However, the relative importance of these regulators and whether they act downstream of separate or overlapping signaling cascades is still unclear. Here, we demonstrate that multiple stress-related signaling pathways, with distinct kinetic signatures, converge on overlapping gene sets involved in energy organelle function. The transcription factor ANAC017 is almost solely responsible for transcript induction of marker genes around 3 to 6 h after chemical inhibition of organelle function and is a key regulator of mitochondrial and specific types of chloroplast retrograde signaling. However, an independent and highly transient gene expression phase, initiated within 10 to 30 min after treatment, also targets energy organelle functions, and is related to touch and wounding responses. Metabolite analysis demonstrates that this early response is concurrent with rapid changes in tricarboxylic acid cycle intermediates and large changes in transcript abundance of genes encoding mitochondrial dicarboxylate carrier proteins. It was further demonstrated that transcription factors AtWRKY15 and AtWRKY40 have repressive regulatory roles in this touch-responsive gene expression. Together, our results show that several regulatory systems can independently affect energy organelle function in response to stress, providing different means to exert operational control. PMID:27208304

  11. Molecular geometry of 2-nitrotoluene from gas phase electron diffraction and quantum chemical study

    NASA Astrophysics Data System (ADS)

    Shishkov, Igor F.; Vilkov, Lev V.; Kovács, Attila; Hargittai, István

    1998-04-01

    The molecular geometry of 2-nitrotoluene has been determined by gas phase electron diffraction and quantum chemical computations at the MP2/6-31G∗ and Becke3-Lee-Yang-Parr (B3-LYP)/6-31G∗ levels of theory. Computed differences in CC bond lengths were utilized as constraints in the electron diffraction structure analysis. The scaled B3-LYP/6-31G∗ force field was used to generate the initial set of vibrational amplitudes. The electron diffraction study yielded the following bond lengths ( rg) and bond angles: C 1C 2, 1.405(8) Å; NO, 1.231(3) Å; C 1C 7, 1.508(8) Å; CN, 1.490(9) Å; C 7C 1C 2, 127.3(7)°; NC 2C 3, 113.8(6)°; C 1C 2C 3, 124.2(9)°; C 6C 1C 2, 114.8(6)°; C 5C 6C 1, 123.1(10)°; O-N-O, 124.9(3)°; ϕ(CN), 38(1)°. The structural features of the molecule point to steric interactions prevailing between the methyl and nitro groups.

  12. Solid-phase glycan isolation for glycomics analysis

    PubMed Central

    Yang, Shuang; Zhang, Hui

    2013-01-01

    Glycosylation is one of the most significant protein PTMs. The biological activities of proteins are dramatically changed by the glycans associated with them. Thus, structural analysis of the glycans of glycoproteins in complex biological or clinical samples is critical in correlation with the functions of glycans with diseases. Profiling of glycans by HPLC-MS is a commonly used technique in analyzing glycan structures and quantifying their relative abundance in different biological systems. Methods relied on MS require isolation of glycans from negligible salts and other contaminant ions since salts and ions may interfere with the glycans, resulting in poor glycan ionization. To accomplish those objectives, glycan isolation and clean-up methods including SPE, liquid-phase extraction, chromatography, and electrophoresis have been developed. Traditionally, glycans are isolated from proteins or peptides using a combination of hydrophobic and hydrophilic columns: proteins and peptides remain on hydrophobic absorbent while glycans, salts, and other hydrophilic reagents are collected as flowthrough. The glycans in the flowthrough are then purified through graphite-activated carbon column by hydrophilic interaction LC. Yet, the drawback in these affinity-based approaches is nonspecific binding. As a result, chemical methods by hydrazide or oxime have been developed for solid-phase isolation of glycans with high specificity and yield. Combined with high-resolution MS, specific glycan isolation techniques provide tremendous potentials as useful tools for glycomics analysis. PMID:23090885

  13. Methods for Chemical Analysis of Fresh Waters.

    ERIC Educational Resources Information Center

    Golterman, H. L.

    This manual, one of a series prepared for the guidance of research workers conducting studies as part of the International Biological Programme, contains recommended methods for the analysis of fresh water. The techniques are grouped in the following major sections: Sample Taking and Storage; Conductivity, pH, Oxidation-Reduction Potential,…

  14. Electron Spectroscopy: Applications for Chemical Analysis

    ERIC Educational Resources Information Center

    Heercules, David M.

    2004-01-01

    The development of XPS as an effective method for surface analysis during the period 1964-1977 is presented. The study shows that unlike other surface methods, XPS data can be obtained for both conductors and insulators and a variety of samples can be handled effectively, which is one of the major reasons for the popularity of the technique.

  15. METHOD DEVELOPMENT FOR THE ANALYSIS OF N-NITROSODIMETHYLAMINE AND OTHER N-NITROSAMINES IN DRINKING WATER AT LOW NANOGRAM/LITER CONCENTRATIONS USING SOLID PHASE EXTRACTION AND GAS CHROMATOGRAPHY WITH CHEMICAL IONIZATION TANDEM MASS SPECTROMETRY

    EPA Science Inventory

    N-Nitrosodimethylamine (NDMA) is a probable human carcinogen that has been identified as a drinking water contaminant of concern. United States Environmental Protection Agency (USEPA) Method 521 has been developed for the analysis of NDMA and six additional N-nitrosamines in dri...

  16. Solid phase microextraction analysis of B83 SLTS and Core B compatibility test units

    SciTech Connect

    Chambers, D M; Ithaca, J; King, H A; Malcolm, S

    1999-03-26

    Solid phase microextraction has permitted the efficient collection and analysis of a broad range of volatile and semivolatile compounds outgassed from materials. In 1998, we implemented a microextraction protocol at Mason and Hanger, Pantex Plant, for the analysis of weapons and compatibility test units. The chemical information that was obtained from this work is interpreted by determining the source and outgas mechanism for each compound in the weapon signature, which is a task only accomplished by analysis of material standards.

  17. Phase synchronization of bursting neural networks with electrical and delayed dynamic chemical couplings

    NASA Astrophysics Data System (ADS)

    Megam Ngouonkadi, Elie B.; Nono, Martial Kabong; Tamba, Victor Kamdoum; Fotsin, Hilaire B.

    2015-11-01

    Diffusive electrical connections in neuronal networks are instantaneous, while excitatory or inhibitory couplings through chemical synapses contain a transmission time-delay. Moreover, chemical synapses are nonlinear dynamical systems whose behavior can be described by nonlinear differential equations. In this work, neuronal networks with diffusive electrical couplings and time-delayed dynamic chemical couplings are considered. We investigate the effects of distributed time delays on phase synchronization of bursting neurons. We observe that in both excitatory and Inhibitory chemical connections, the phase synchronization might be enhanced when time-delay is taken into account. This distributed time delay can induce a variety of phase-coherent dynamical behaviors. We also study the collective dynamics of network of bursting neurons. The network model presents the so-called Small-World property, encompassing neurons whose dynamics have two time scales (fast and slow time scales). The neuron parameters in such Small-World network, are supposed to be slightly different such that, there may be synchronization of the bursting (slow) activity if the coupling strengths are large enough. Bounds for the critical coupling strengths to obtain burst synchronization in terms of the network structure are given. Our studies show that the network synchronizability is improved, as its heterogeneity is reduced. The roles of synaptic parameters, more precisely those of the coupling strengths and the network size are also investigated.

  18. Sampling of vehicle emissions for chemical analysis and biological testing.

    PubMed Central

    Schuetzle, D

    1983-01-01

    Representative dilution tube sampling techniques for particulate and gas phase vehicle emissions are described using Teflon filter media and XAD-2 resin. More than 90% of the total gas (C8-C18) and particulate direct acting Ames assay mutagenicity (TA 98) was found in the particulate phase. The gas and particulate phase material was fractionated by HPLC into nonpolar, moderately polar and highly polar chemical fractions. The moderately polar chemical fraction of the particulates contained more than 50% of the direct acting Ames assay mutagenicity for the total extract. The concentration of oxygenated polynuclear aromatic hydrocarbons (oxy-PAH) and nitrated PAH (nitro-PAH) identified in the moderately polar particulate fractions are given. Nitro-PAH account for most of the direct-acting (TA 98) Ames assay mutagenicity in these moderately polar fractions. Reactions and kinetic expressions for chemical conversion of PAH are presented. Chemical conversion of PAH to nitro-PAH during dilution tube sampling of particulates on Teflon filters and gases on XAD-2 resin is a minor problem (representing 10-20%, on the average, of the 1-nitropyrene found in extracts) at short (46 min) sampling times, at low sampling temperatures (42 degrees C), and in diluted exhaust containing 3 ppm NO2. Particulate emissions collected from dilution tubes on filter media appear to be representative of what is emitted in the environment as based upon a comparison of highway and laboratory studies. PMID:6186484

  19. Chemical Laser Phase Conjugation Technology (CLPCT). Final report, 10 July 1985-9 November 1986

    SciTech Connect

    Schnurr, A.D.; Meisenholder, S.; Quon, S.; Betts, J.; Doyle, J.

    1986-11-30

    The final report for the Chemical Laser Phase Conjugation Technology (CLPCT) project presents the detailed design for an experimental facility for use in future phase-conjugation experiments, which will be conducted under a separate project. The objective of the CLPCT program was to design a facility that (1) is compatible with the use of an existing 50-liter repetitively HF pulsed chemical laser (RPCL) device and (2) would allow design flexibility/growth potential for other more-complex experiments. The detailed design of the facility for the HF Conjugation experiment is described. Phase conjugation is developed by the nonlinear optical process wherein the high energy HF chemical laser beam is focused within a stimulated Brillioun scattering (SBS) cell which is filled with xenon at 40 atmospheres. The experimental facility consists of the oscillator subsystem, RPCL subsystem, diagnostics subsystem and phase-conjugation subsystem. The detailed design of each subsystem is described. In addition, the conceptual is described. A flowing SBS cell was developed for this experiment.

  20. Identification of vapor-phase chemical warfare agent simulants and rocket fuels using laser-induced breakdown spectroscopy

    SciTech Connect

    Stearns, Jaime A.; McElman, Sarah E.; Dodd, James A.

    2010-05-01

    Application of laser-induced breakdown spectroscopy (LIBS) to the identification of security threats is a growing area of research. This work presents LIBS spectra of vapor-phase chemical warfare agent simulants and typical rocket fuels. A large dataset of spectra was acquired using a variety of gas mixtures and background pressures and processed using partial least squares analysis. The five compounds studied were identified with a 99% success rate by the best method. The temporal behavior of the emission lines as a function of chamber pressure and gas mixture was also investigated, revealing some interesting trends that merit further study.

  1. Migration of chemical elements in food chains and ontogeny phases of meadow moth in the remote migration of butterflies

    NASA Astrophysics Data System (ADS)

    Knorr, I. B.; Naumova, E. N.; Trounova, V. A.; Zolotarev, K. V.

    1998-02-01

    To study the complex problem of the remote migrations of insects SR XRF analysis seems to be most promising. It provides fast and exact determination of elemental composition of biosamples. The presence-absence of "marking" elements and groups of elements allows one to identify geographical populations (origin) of insects. This work is based on the planned and specially performed laboratory experiments which should answer the questions on assimilation of different chemical elements, migration of these elements atontogeny phases and accumulation or the release of some elements at the final developmental stages.

  2. Pretest uncertainty analysis for chemical rocket engine tests

    NASA Technical Reports Server (NTRS)

    Davidian, Kenneth J.

    1987-01-01

    A parametric pretest uncertainty analysis has been performed for a chemical rocket engine test at a unique 1000:1 area ratio altitude test facility. Results from the parametric study provide the error limits required in order to maintain a maximum uncertainty of 1 percent on specific impulse. Equations used in the uncertainty analysis are presented.

  3. Applications of immobilized biocatalysts in chemical analysis

    SciTech Connect

    Bowers, L.D.

    1986-04-01

    In 1974, Weetall published a report in Analytical Chemistry documenting the increasing interest in a relatively new concept in catalysis involving enzymes physically or covalently bound to a solid support. Very few reports of a new immobilization chemistry can stir enthusiasm, and the descriptions of new analysis systems have become less and less frequent. With these advances in mind, it seems appropriate to evaluate the use of immobilized enzymes as routine laboratory tools, a prediction made in 1976 (2), and the reasons for the success or failure of the technique. 20 references, 5 figures, 2 tables.

  4. Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics

    SciTech Connect

    Yu, H.G.; Muckerman, J.T.

    2010-06-01

    The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.

  5. Challenges of infrared reflective spectroscopy of solid-phase explosives and chemicals on surfaces

    SciTech Connect

    Phillips, Mark C.; Suter, Jonathan D.; Bernacki, Bruce E.; Johnson, Timothy J.

    2012-09-01

    Reliable active and passive hyperspectral imaging and detection of explosives and solid-phase chemical residue on surfaces remains a challenge and an active area of research and development. Both methods rely on reference libraries for material identification, but in many cases the reference spectra do not sufficiently resemble those instrumental signals scattered from real-world objects. We describe a physics-based model using the dispersive complex dielectric constant to explain what is often thought of as anomalous behavior of scattered or non-specular signatures encountered in active and passive sensing of explosives or chemicals on surfaces and show modeling and experimental results for RDX.

  6. Forming NCO(-) in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations.

    PubMed

    Yurtsever, E; Gianturco, F A; Wester, R

    2016-07-14

    The existence of NCO(-) anions in the interstellar medium (ISM) has been suggested and searched for over the years but without any formal definitive sighting of that molecule. We discuss in this work the possible formation of either NCO(-) directly or of NCO neutral as a precursor to NCO(-) formation by electron attachment. We follow simple, gas-phase chemical reactions for which the general features are obtained from accurate quantum calculations. The results are shedding some additional light on the likely presence of this anion in the ISM environment, drawing further information from the specific features of the considered reactions on the additional chemical options that exist for its formation. PMID:26696323

  7. Forming NCO– in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations

    PubMed Central

    2015-01-01

    The existence of NCO– anions in the interstellar medium (ISM) has been suggested and searched for over the years but without any formal definitive sighting of that molecule. We discuss in this work the possible formation of either NCO– directly or of NCO neutral as a precursor to NCO– formation by electron attachment. We follow simple, gas-phase chemical reactions for which the general features are obtained from accurate quantum calculations. The results are shedding some additional light on the likely presence of this anion in the ISM environment, drawing further information from the specific features of the considered reactions on the additional chemical options that exist for its formation. PMID:26696323

  8. Near-infrared quantitative phase imaging of cellular manipulation under different physio-chemical environments

    NASA Astrophysics Data System (ADS)

    Joshi, Bipin

    Quantitative phase imaging using Digital Holographic Microscopy (DHM) is emerging as a label-free and wide-field method of characterizing cells with high spatio-temporal resolution. In parallel, silicon based micromechanical and electronic devices are allowing both manipulation (e.g. electrical stimulation, mechanical actuation) as well as characterization (electrical and mechanical) of micro and nano-scopic samples. This has revolutionized development of lab-on-a-chip devices for high throughput analysis of cells and molecules for diagnosis of disease and screening of drug-effects. However, very little progress has been made in optical (e.g. fluorescence, Raman etc) characterization of samples on these silicon-based devices. Especially, wide-field high-resolution optical imaging and characterization of samples under silicon environment has not been possible owing to the opacity of silicon to visible light. This thesis reports high resolution near-infrared quantitative phase imaging of cells through silicon, in isotonic as well as hypotonic environment using DHM. Further, several microscopic (AFM, laser manipulation) methods are being developed for characterization of mechanical properties (e.g. elasticity) of cells so as to determine changes during physiological stress. In particular, optical tweezers are used for transverse-stretching cells by actuating anchored-beads as handles and imaging using phase-contrast microscopy. While this method is constantly gaining more attention due to non-contact nature of actuation, it is very time consuming and has low working distance. The thesis describes development of a weakly-focused laser beam for axial-stretching of cell by scattering force, which can be easily extended for wide-area stretching. Application of DHM allowed cell imaging with nm-resolution when stretched axially. Development of an empirical formula for force exerted by defocused light beam on cell surface led to measurement of elastic property of cell. In

  9. Phase Diagrams of Iron Rich Alloys and Their Influence on the Chemical Structure of Planetary Cores

    NASA Astrophysics Data System (ADS)

    Campbell, A. J.; Miller, N. A.; Fischer, R. A.; Seagle, C. T.; Prakapenka, V. B.

    2008-12-01

    Many planetary bodies are thought to have metallic, iron rich cores, with a significant component of some 'light' alloying element(s). The identity of this light alloying component has a profound effect on the chemical properties of the core, including its melting/crystallization behavior, partitioning of minor and trace elements during core/mantle segregation and core crystallization, and other phase relations. Despite this importance, the light element component(s) of planetary bodies generally remain unknown, apart from those of a few iron meteorite parent bodies. Experimentally determined physical and chemical properties of iron-rich systems can be compared to observations and models of planetary interiors to constrain compositions of planetary cores. Here we summarize our recent high pressure, high temperature experiments on the phase diagrams of iron+light element (Fe-X) binaries, specifically iron-sulfide, iron-silicide, and iron-oxide systems. Melting as well as subsolidus phase relations have been determined in the laser heated diamond anvil cell, using either synchrotron X-ray diffraction or optical methods to establish phase boundaries. X-ray diffraction while laser heating the sample reveals the nature of structural transitions (including partial melting), and optical methods (such as temperature vs. emissivity and related methods) establish the phase boundaries with finer precision. Drawing on these and other recent experimental results, we compare and contrast the binary Fe-X phase diagrams to address such questions as: Which candidate light elements (S, Si, O, C) cause the largest melting point depression, and how does this change with pressure? Which can produce large density constrasts against crystallizing iron metal? and others. These results are compared to thermal and chemical models of terrestrial planet interiors (including Earth's), and important gaps and discrepancies in the available experimental data are highlighted.

  10. Chiral phase transition with a chiral chemical potential in the framework of Dyson-Schwinger equations

    NASA Astrophysics Data System (ADS)

    Xu, Shu-Sheng; Cui, Zhu-Fang; Wang, Bin; Shi, Yuan-Mei; Yang, You-Chang; Zong, Hong-Shi

    2015-03-01

    Within the framework of Dyson-Schwinger equations , we discuss the chiral phase transition of QCD with a chiral chemical potential μ5 as an additional scale. We focus especially on the issues related to the widely accepted as well as interesting critical end point (CEP). With the help of a scalar susceptibility, we find that there might be no CEP5 in the T -μ5 plane, and the phase transition in the T -μ5 plane might be totally crossover when μ <50 MeV , which has apparent consistency with the lattice QCD calculation. Our study may also provide some useful hints to some other studies related to μ5.

  11. Crystal-Chemical Analysis Martian Minerals in Gale Crater

    NASA Technical Reports Server (NTRS)

    Morrison, S. M.; Downs, R. T.; Blake, D. F.; Bish, D. L.; Ming, D. W.; Morris, R. V.; Yen, A. S.; Chipera, S. J.; Treiman, A. H.; Vaniman, D. T.; Gellert, R.; Achilles, C. N..; Rampe, E. B.; Bristow, T. F.; Crisp, J. A.; Sarrazin, P. C.; Farmer, J. D.; DesMarais, D. J.; Grotzinger, J. P.; Stolper, E. M.; Morookian, J. M.; Wilson, M. A.; Spanovich, N.; Anderson, R. C.

    2015-01-01

    The CheMin instrument on the Mars Science Laboratory rover Curiosity performed X-ray diffraction analyses on scooped soil at Rocknest and on drilled rock fines at Yellowknife Bay (John Klein and Cumberland samples), The Kimberley (Windjana sample), and Pahrump (Confidence Hills sample) in Gale crater, Mars. Samples were analyzed with the Rietveld method to determine the unit-cell parameters and abundance of each observed crystalline phase. Unit-cell parameters were used to estimate compositions of the major crystalline phases using crystal-chemical techniques. These phases include olivine, plagioclase and clinopyroxene minerals. Comparison of the CheMin sample unit-cell parameters with those in the literature provides an estimate of the chemical compositions of the major crystalline phases. Preliminary unit-cell parameters, abundances and compositions of crystalline phases found in Rocknest and Yellowknife Bay samples were reported in. Further instrument calibration, development of 2D-to- 1D pattern conversion corrections, and refinement of corrected data allows presentation of improved compositions for the above samples.

  12. Formation of Bi(Pb)-2223 with chemically compatible V-rich phase

    NASA Astrophysics Data System (ADS)

    Kazin, P. E.; Uskova, M. A.; Tretyakov, Yu. D.; Jansen, M.; Scheurell, S.; Kemnitz, E.

    1998-06-01

    Phase assemblage was studied in the samples obtained by thermal treatment of fine nitrate mixtures containing cations of Bi, Pb, Sr, Ca, Cu, and V. Large Bi(Pb)-2223 phase fraction was observed for the initial composition Bi(Pb)-2223+Sr 3V 2O 8. It was found that vanadium-containing surplus resulted in the formation of Sr 3- xCa xCu yV 2O z phase which proved to be chemically compatible with Bi(Pb)-2223, while vanadium solubility in the Bi(Pb)-2223 did not exceed 5 mol%. The new vanadate phase had diffraction pattern different from rhombohedric Sr 3V 2O 8. Composites of Bi(Pb)-2223+ nSr 2.8Ca 0.2Cu 0.3V 2O z ( n=0, 0.1, 0.5, 1) were prepared by thermal treatment of the homogeneous precursors at 860°C. In the samples with large vanadium content the formation rate of Bi(Pb)-2223 phase was higher, although the presence of vanadium caused a few degrees Tc drop. Low fraction of the vanadate phase in the composite did not influence markedly the sample magnetization at 5, 30 and 77 K, while high fraction of this phase resulted in strong decrease of the hysteresis magnetization at T≥30 K.

  13. Investigating Differences in Isoprene Oxidation Chemistry Between Gas-Phase Mechanisms Using a Constrained Chemical Box Model

    NASA Astrophysics Data System (ADS)

    Marvin, M. R.; Wolfe, G. M.; Salawitch, R. J.; Canty, T. P.; Hanisco, T. F.; Kaiser, J.; Keutsch, F. N.; Graus, M.; Warneke, C.; De Gouw, J. A.; Gilman, J.; Lerner, B. M.; Peischl, J.; Veres, P. R.; Min, K. E.; Holloway, J. S.; Aikin, K. C.; Ryerson, T. B.; Roberts, J. M.; Brown, S. S.; Pollack, I. B.; Hatch, C. D.; Lee, B. H.; Lopez-Hilfiker, F.; Thornton, J. A.; Diskin, G. S.; Sachse, G. W.; Huey, L. G.; Liu, X.; Wisthaler, A.; Mikoviny, T.; Wennberg, P. O.; St Clair, J.; Crounse, J.; Teng, A.

    2015-12-01

    Oxidation of isoprene by OH can significantly influence concentrations of important atmospheric pollutants such as ozone and secondary organic aerosols, but the chemistry that describes the relationships between these species is complex and not fully understood. Debate on the topic has led to differences in the isoprene oxidation schemes of several gas-phase chemical mechanisms currently applied in air chemistry models. We use the University of Washington Chemical Model (UWCMv3) to evaluate these mechanisms with respect to isoprene chemistry based on observations from the SENEX and SEAC4RS aircraft campaigns. The campaigns provide constraints on compounds measured over the Southeast United States, where isoprene concentrations are high and other conditions (e.g., NOx levels) vary widely. The payloads for both missions include observations of a wide range of isoprene oxidation products, which can provide insight into specific oxidation pathways. Analysis will focus on the characterization and comparison of isoprene oxidation chemistry for established gas-phase mechanisms that are prevalent in atmospheric modeling today, including the Carbon Bond mechanism (CB05 and CB6r2) and the Master Chemical Mechanism (versions 3.2 and 3.3).

  14. Molecular dynamics study of phase separation in fluids with chemical reactions

    NASA Astrophysics Data System (ADS)

    Krishnan, Raishma; Puri, Sanjay

    2015-11-01

    We present results from the first d =3 molecular dynamics (MD) study of phase-separating fluid mixtures (AB) with simple chemical reactions (A ⇌B ). We focus on the case where the rates of forward and backward reactions are equal. The chemical reactions compete with segregation, and the coarsening system settles into a steady-state mesoscale morphology. However, hydrodynamic effects destroy the lamellar morphology which characterizes the diffusive case. This has important consequences for the phase-separating structure, which we study in detail. In particular, the equilibrium length scale (ℓeq) in the steady state suggests a power-law dependence on the reaction rate ɛ :ℓeq˜ɛ-θ with θ ≃1.0 .

  15. Molecular dynamics study of phase separation in fluids with chemical reactions.

    PubMed

    Krishnan, Raishma; Puri, Sanjay

    2015-11-01

    We present results from the first d=3 molecular dynamics (MD) study of phase-separating fluid mixtures (AB) with simple chemical reactions (A⇌B). We focus on the case where the rates of forward and backward reactions are equal. The chemical reactions compete with segregation, and the coarsening system settles into a steady-state mesoscale morphology. However, hydrodynamic effects destroy the lamellar morphology which characterizes the diffusive case. This has important consequences for the phase-separating structure, which we study in detail. In particular, the equilibrium length scale (ℓ(eq)) in the steady state suggests a power-law dependence on the reaction rate ε:ℓ(eq)∼ε(-θ) with θ≃1.0. PMID:26651704

  16. Black tea: chemical analysis and stability.

    PubMed

    Li, Shiming; Lo, Chih-Yu; Pan, Min-Hsiung; Lai, Ching-Shu; Ho, Chi-Tang

    2013-01-01

    Tea is the most popular flavored and functional drink worldwide. The nutritional value of tea is mostly from the tea polyphenols that are reported to possess a broad spectrum of biological activities, including anti-oxidant properties, reduction of various cancers, inhibition of inflammation, and protective effects against diabetes, hyperlipidemia and obesity. Tea polyphenols include catechins and gallic acid in green and white teas, and theaflavins and thearubigins as well as other catechin polymers in black and oolong teas. Accurate analysis of black tea polyphenols plays a significant role in the identification of black tea contents, quality control of commercial tea beverages and extracts, differentiation of various contents of theaflavins and catechins and correlations of black tea identity and quality with biological activity, and most importantly, the establishment of the relationship between quantitative tea polyphenol content and its efficacy in animal or human studies. Global research in tea polyphenols has generated much in vitro and in vivo data rationally correlating tea polyphenols with their preventive and therapeutic properties in human diseases such as cancer, and metabolic and cardiovascular diseases etc. Based on these scientific findings, numerous tea products have been developed including flavored tea drinks, tea-based functional drinks, tea extracts and concentrates, and dietary supplements and food ingredients, demonstrating the broad applications of tea and its extracts, particularly in the field of functional food. PMID:23037977

  17. Airborne chemistry: acoustic levitation in chemical analysis.

    PubMed

    Santesson, Sabina; Nilsson, Staffan

    2004-04-01

    This review with 60 references describes a unique path to miniaturisation, that is, the use of acoustic levitation in analytical and bioanalytical chemistry applications. Levitation of small volumes of sample by means of a levitation technique can be used as a way to avoid solid walls around the sample, thus circumventing the main problem of miniaturisation, the unfavourable surface-to-volume ratio. Different techniques for sample levitation have been developed and improved. Of the levitation techniques described, acoustic or ultrasonic levitation fulfils all requirements for analytical chemistry applications. This technique has previously been used to study properties of molten materials and the equilibrium shape()and stability of liquid drops. Temperature and mass transfer in levitated drops have also been described, as have crystallisation and microgravity applications. The airborne analytical system described here is equipped with different and exchangeable remote detection systems. The levitated drops are normally in the 100 nL-2 microL volume range and additions to the levitated drop can be made in the pL-volume range. The use of levitated drops in analytical and bioanalytical chemistry offers several benefits. Several remote detection systems are compatible with acoustic levitation, including fluorescence imaging detection, right angle light scattering, Raman spectroscopy, and X-ray diffraction. Applications include liquid/liquid extractions, solvent exchange, analyte enrichment, single-cell analysis, cell-cell communication studies, precipitation screening of proteins to establish nucleation conditions, and crystallisation of proteins and pharmaceuticals. PMID:14762640

  18. 2006 Annual Report Summer Research Institute Interfacial and Condensed Phase Chemical Physics

    SciTech Connect

    Avery, Nikki B.; Barlow, Stephan E.

    2006-11-10

    The Pacific Northwest National Laboratory (PNNL) hosted its third annual Summer Research Institute in Interfacial and Condensed Phase Chemical Physics from May through September 2006. During this period, twenty PNNL scientists hosted twenty-seven scientists from twenty-five different universities. Of the twenty-seven participants, one was a graduating senior; twenty-one were graduate students; one was a postdoctoral fellow; and four were university faculty members.

  19. 2007 Annual Report Summer Research Institute Interfacial and Condensed Phase Chemical Physics

    SciTech Connect

    Beck, Kenneth M.

    2007-10-31

    The Pacific Northwest National Laboratory (PNNL) hosted its fourth annual Summer Research Institute in Interfacial and Condensed Phase Chemical Physics from April through September 2007. During this time, 21 PNNL scientists hosted 23 participants from 20 different universities. Of the 23 participants, 20 were graduate students, 1 was a postdoctoral fellow, and 2 were university faculty members. This report covers the essense of the program and the research the participants performed.

  20. GAS PHASE MOLECULAR DYNAMICS: HIGH-RESOLUTION SPECTROSCOPIC PROBES OF CHEMICAL DYNAMICS.

    SciTech Connect

    HALL, G.E.

    2006-05-30

    This research is carried out as part of the Gas Phase Molecular Dynamics group program in the Chemistry Department at Brookhaven National Laboratory. High-resolution spectroscopic tools are developed and applied to problems in chemical dynamics. Recent topics have included the state-resolved studies of collision-induced electronic energy transfer, dynamics of barrierless unimolecular reactions, and the kinetics and spectroscopy of transient species.

  1. Laser-induced chemical liquid phase deposition of copper from aqueous solutions without reducing agents

    SciTech Connect

    Kochemirovsky, V A; Tumkin, I I; Logunov, L S; Safonov, S V; Menchikov, Leonid G

    2012-08-31

    Laser-induced chemical liquid phase deposition of copper without a traditional reducing agent has been used for the first time to obtain conductive patterns on a dielectric surface having a reducing ability. It is shown that phenol-formaldehyde binder of the dielectric (glass fibre) can successfully play the role of a reducing agent in this process. The resulting copper sediments have low electrical resistance and good topology. (interaction of laser radiation with matter. laser plasmas)

  2. Phase analysis on dual-phase steel using band slope of electron backscatter diffraction pattern.

    PubMed

    Kang, Jun-Yun; Park, Seong-Jun; Moon, Man-Been

    2013-08-01

    A quantitative and automated phase analysis of dual-phase (DP) steel using electron backscatter diffraction (EBSD) was attempted. A ferrite-martensite DP microstructure was produced by intercritical annealing and quenching. An EBSD map of the microstructure was obtained and post-processed for phase discrimination. Band slope (BS), which was a measure of pattern quality, exhibited much stronger phase contrast than another conventional one, band contrast. Owing to high sensitivity to lattice defect and little orientation dependence, BS provided handiness in finding a threshold for phase discrimination. Its grain average gave a superior result on the discrimination and volume fraction measurement of the constituent phases in the DP steel. PMID:23920165

  3. Multidimensional Directed Phase Analysis for Basic Rhythm of EEG

    NASA Astrophysics Data System (ADS)

    Sakata, Osamu; Shiina, Tsuyoshi; Saito, Yoichi

    In this paper, multidimensional directed phase analysis is proposed as a means of causality analysis for multiple time series, is proposed. The multidimensional directed phase is a phase with causality, which is associated with multidimensional directed coherence. Using multidimensional directed phase analysis, direction and time of a signal flow among multidimensional time series can be estimated. In two simulations, artificial time series have been analyzed by the new method to confirm its characteristics. In first simulation, accuracy of estimation of signal flow time has been investigated. Second, a complex signal flow pattern has been analyzed. Next, the multidimensional directed phase analysis and the multidimensional directed coherence analysis have been applied to EEG data of normal volunteer. As a result, we have got information differ from common learning which is the difference between the phase of a frontal alpha waves and an occipital is π.

  4. Gas and grain chemical composition in cold cores as predicted by the Nautilus 3-phase model

    NASA Astrophysics Data System (ADS)

    Ruaud, Maxime; Wakelam, Valentine; Hersant, Franck

    2016-04-01

    We present an extended version of the 2-phase gas-grain code NAUTILUS to the 3-phase modelling of gas and grain chemistry of cold cores. In this model, both the mantle and the surface are considered as chemically active. We also take into account the competition among reaction, diffusion and evaporation. The model predictions are confronted to ice observations in the envelope of low-mass and massive young stellar objects as well as toward background stars. Modelled gas-phase abundances are compared to species observed toward TMC-1 (CP) and L134N dark clouds. We find that our model successfully reproduces the observed ice species. It is found that the reaction-diffusion competition strongly enhances reactions with barriers and more specifically reactions with H2, which is abundant on grains. This finding highlights the importance to have a good approach to determine the abundance of H2 on grains. Consequently, it is found that the major N-bearing species on grains go from NH3 to N2 and HCN when the reaction-diffusion competition is accounted. In the gas-phase and before few 105 yrs, we find that the 3-phase model does not have a strong impact on the observed species compared to the 2-phase model. After this time, the computed abundances dramatically decrease due to the strong accretion on dust, which is not counterbalanced by the desorption less efficient than in the 2-phase model. This strongly constrains the chemical-age of cold cores to be of the order of few 105 yrs.

  5. Chemical and physical processes in the retention of functional groups in plasma polymers studied by plasma phase mass spectroscopy.

    PubMed

    Ryssy, Joonas; Prioste-Amaral, Eloni; Assuncao, Daniela F N; Rogers, Nicholas; Kirby, Giles T S; Smith, Louise E; Michelmore, Andrew

    2016-02-01

    Surface engineering of functionalised polymer films is a rapidly expanding field of research with cross disciplinary implications and numerous applications. One method of generating functionalised polymer films is radio frequency induced plasma polymerisation which provides a substrate independent coating. However, there is currently limited understanding surrounding chemical interactions in the plasma phase and physical interactions at the plasma-surface interface, and their effect on functional group retention in the thin film. Here we investigate functionalised plasma polymer films generated from four precursors containing primary amines. Using XPS and fluorine tagging with 4-(trifluoromethyl)benzaldehyde, the primary amine content of plasma polymer films was measured as a function of applied power at constant precursor pressure. The results were then correlated with analysis of the plasma phase by mass spectrometry which showed loss of amine functionality for both neutral and ionic species. Surface interactions are also shown to decrease primary amine retention due to abstraction of hydrogen by high energy ion impacts. The stability of the plasma polymers in aqueous solution was also assessed and is shown to be precursor dependent. Increased understanding of the chemical and physical processes in the plasma phase and at the surface are therefore critical in designing improved plasma polymerisation processes. PMID:26791435

  6. Appendix C. Collection of Samples for Chemical Agent Analysis

    SciTech Connect

    Koester, C; Thompson, C; Doerr, T; Scripsick, R

    2005-09-23

    This chapter describes procedures for the collection and analysis of samples of various matrices for the purpose of determining the presence of chemical agents in a civilian setting. This appendix is intended to provide the reader with sufficient information to make informed decisions about the sampling and analysis process and to suggest analytical strategies that might be implemented by the scientists performing sampling and analysis. This appendix is not intended to be used as a standard operating procedure to provide detailed instructions as to how trained scientists should handle samples. Chemical agents can be classified by their physical and chemical properties. Table 1 lists the chemical agents considered by this report. In selecting sampling and analysis methods, we have considered procedures proposed by the Organization for Prohibition of Chemical Weapons (OPCW), the U. S. Environmental Protection Agency (EPA), and peer-reviewed scientific literature. EPA analytical methods are good resources describing issues of quality assurance with respect to chain-of-custody, sample handling, and quality control requirements.

  7. Liquid Phase Chemical-Enhanced Oxidation for GaAs Operated Near Room Temperature

    NASA Astrophysics Data System (ADS)

    Wang, Hwei-Heng; Huang, Chien-Jung; Wang, Yeong-Her; Houng, Mau-Phon

    1998-01-01

    A new chemical enhanced oxidation method for gallium arsenide (GaAs) in liquid phase near room temperature (40°C 70°C) is proposed and investigated. Featureless oxide layers with good uniformity and reliability can be grown efficiently on GaAs without any extra energy source. A relatively high oxidation rate (≃1000 Å/h), about 50 times higher than that obtained during oxidation in boiling water has been realized. Based on the results of X-ray photoelectron spectroscopy (XPS), excellent chemical stability after thermal annealing as well as good chemical stoichiometry have been realized. The oxide was determined to be composed of Ga2O3 and As2O3.

  8. Uptake rate constants and partition coefficients for vapor phase organic chemicals using semipermeable membrane devices (SPMDs)

    USGS Publications Warehouse

    Cranor, W.L.; Alvarez, D.A.; Huckins, J.N.; Petty, J.D.

    2009-01-01

    To fully utilize semipermeable membrane devices (SPMDs) as passive samplers in air monitoring, data are required to accurately estimate airborne concentrations of environmental contaminants. Limited uptake rate constants (kua) and no SPMD air partitioning coefficient (Ksa) existed for vapor-phase contaminants. This research was conducted to expand the existing body of kinetic data for SPMD air sampling by determining kua and Ksa for a number of airborne contaminants including the chemical classes: polycyclic aromatic hydrocarbons, organochlorine pesticides, brominated diphenyl ethers, phthalate esters, synthetic pyrethroids, and organophosphate/organosulfur pesticides. The kuas were obtained for 48 of 50 chemicals investigated and ranged from 0.03 to 3.07??m3??g-1??d-1. In cases where uptake was approaching equilibrium, Ksas were approximated. Ksa values (no units) were determined or estimated for 48 of the chemicals investigated and ranging from 3.84E+5 to 7.34E+7. This research utilized a test system (United States Patent 6,877,724 B1) which afforded the capability to generate and maintain constant concentrations of vapor-phase chemical mixtures. The test system and experimental design employed gave reproducible results during experimental runs spanning more than two years. This reproducibility was shown by obtaining mean kua values (n??=??3) of anthracene and p,p???-DDE at 0.96 and 1.57??m3??g-1??d-1 with relative standard deviations of 8.4% and 8.6% respectively.

  9. Uptake rate constants and partition coefficients for vapor phase organic chemicals using semipermeable membrane devices (SPMDs)

    NASA Astrophysics Data System (ADS)

    Cranor, Walter L.; Alvarez, David A.; Huckins, James N.; Petty, Jimmie D.

    To fully utilize semipermeable membrane devices (SPMDs) as passive samplers in air monitoring, data are required to accurately estimate airborne concentrations of environmental contaminants. Limited uptake rate constants ( kua) and no SPMD air partitioning coefficient ( Ksa) existed for vapor-phase contaminants. This research was conducted to expand the existing body of kinetic data for SPMD air sampling by determining kua and Ksa for a number of airborne contaminants including the chemical classes: polycyclic aromatic hydrocarbons, organochlorine pesticides, brominated diphenyl ethers, phthalate esters, synthetic pyrethroids, and organophosphate/organosulfur pesticides. The kuas were obtained for 48 of 50 chemicals investigated and ranged from 0.03 to 3.07 m 3 g -1 d -1. In cases where uptake was approaching equilibrium, Ksas were approximated. Ksa values (no units) were determined or estimated for 48 of the chemicals investigated and ranging from 3.84E+5 to 7.34E+7. This research utilized a test system (United States Patent 6,877,724 B1) which afforded the capability to generate and maintain constant concentrations of vapor-phase chemical mixtures. The test system and experimental design employed gave reproducible results during experimental runs spanning more than two years. This reproducibility was shown by obtaining mean kua values ( n = 3) of anthracene and p, p'-DDE at 0.96 and 1.57 m 3 g -1 d -1 with relative standard deviations of 8.4% and 8.6% respectively.

  10. Terahertz Chemical Analysis of Exhaled Human Breath - Broad Essay of Chemicals

    NASA Astrophysics Data System (ADS)

    Branco, Daniela R.; Fosnight, Alyssa M.; Thomas, Jessica R.; Medvedev, Ivan R.

    2013-06-01

    Approximately 3000 chemicals are thought to be present in human breath. Of these chemicals, many are considered typical of exhaled air. Yet, others can allude to different disease pathologies. The detection of chemicals in breath could have many practical purposes in medicine and provide a noninvasive means of diagnostics. We have previously reported on detection of ethanol, methanol, and acetone in exhaled human breath using a novel sub-millimeter/THz spectroscopic approach. This paper reports on our most recent study. A tentative list has been made of approximately 20 chemicals previously found in breath using other methods. Though many of these chemicals are only expressed in samples from donors with certain pathologies, at the time of this submission we are able to detect and quantitatively measure acetaldehyde and dimethyl sulfide in the breath of several healthy donors. Additional tentatively identified chemicals have been seen using this approach. This presentation will explain our experimental procedures and present our most recent results in THz breath analysis. Prospects, challenges and future plans will be outlined and discussed.

  11. Chemical Gradient-mediated Melting Curve Analysis for Genotyping of Single Nucleotide Polymorphisms

    PubMed Central

    Russom, Aman; Irimia, Daniel; Toner, Mehmet

    2009-01-01

    This report describes a microfluidic solid-phase Chemical Gradient-mediated Melting Curve Analysis (CGMCA) method for single nucleotide polymorphism (SNP) analysis. The method is based on allele-specific denaturation to discriminate mismatched (MM) from perfectly matched (PM) DNA duplexes upon exposure to linear chemical gradient. PM and MM DNA duplexes conjugated on beads are captured in a microfluidic gradient generator device designed with dams, keeping the beads trapped perpendicular to a gradient generating channel. Two denaturants, formamide and urea, were tested for their ability to destabilize the DNA duplex by competing with Watson-Crick pairing. Upon exposure to the chemical gradient, rapid denaturing profile was monitored in real time using fluorescence microscopy. The results show that the two duplexes exhibit different kinetics of denaturation profiles, enabling discrimination of MM from PM DNA duplexes to score SNP. PMID:19593749

  12. Polycyclic Aromatic Aerosol Components: Chemical Analysis and Reactivity

    NASA Astrophysics Data System (ADS)

    Schauer, C.; Niessner, R.; Pöschl, U.

    Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous environmental pollutants in the atmosphere and originate primarily from incomplete combustion of organic matter and fossil fuels. Their main sources are anthropogenic (e.g. vehicle emissions, domes- tic heating or tobacco smoke), and PAHs consisting of more than four fused aromatic rings reside mostly on combustion aerosol particles, where they can react with atmo- spheric trace gases like O3, NOx or OH radicals leading to a wide variety of partially oxidized and nitrated derivatives. Such chemical transformations can strongly affect the activity of the aerosol particles as condensation nuclei, their atmospheric residence times, and consequently their direct and indirect climatic effects. Moreover some poly- cyclic aromatic compounds (PACs = PAHs + derivatives) are known to have a high carcinogenic, mutagenic and allergenic potential, and are thus of major importance in air pollution control. Furthermore PACs can be used as well defined soot model sub- stances, since the basic structure of soot can be regarded as an agglomerate of highly polymerized PAC-layers. For the chemical analysis of polycyclic aromatic aerosol components a new analyti- cal method based on LC-APCI-MS has been developed, and a data base comprising PAHs, Oxy-PAHs and Nitro-PAHs has been established. Together with a GC-HRMS method it will be applied to identify and quantify PAHs and Nitro-PAHs in atmo- spheric aerosol samples, diesel exhaust particle samples and model soot samples from laboratory reaction kinetics and product studies. As reported before, the adsorption and surface reaction rate of ozone on soot and PAH-like particle surfaces is reduced by competitive adsorption of water vapor at low relative humidity (< 25 %). Recent results at higher relative humidities (ca. 50 %), however, indicate re-enhanced gas phase ozone loss, which may be due to absorbtion of ozone into an aqueous surface layer. The interaction of ozone and nitrogen

  13. Test Driving ToxCast: Endocrine Profiling for 1858 Chemicals Included in Phase II

    PubMed Central

    Filer, Dayne; Patisaul, Heather B.; Schug, Thaddeus; Reif, David; Thayer, Kristina

    2014-01-01

    Identifying chemicals, beyond those already implicated, to test for potential endocrine disruption is a challenge and high throughput approaches have emerged as a potential tool for this type of screening. This review focused the Environmental Protection Agency’s (EPA) ToxCast™ high throughput in vitro screening (HTS) program. Utility for identifying compounds was assessed and reviewed by using it to run the recently expanded chemical library (from 309 compounds to 1858) through the ToxPi™ prioritization scheme for endocrine disruption. The analysis included metabolic and neuroendocrine targets. This investigative approach simultaneously assessed the utility of ToxCast, and helped identify novel chemicals which may have endocrine activity. Results from this exercise suggest the spectrum of environmental chemicals with potential endocrine activity is much broader than indicated, and that some aspects of endocrine disruption are not fully covered in ToxCast. PMID:25460227

  14. Test driving ToxCast: endocrine profiling for 1858 chemicals included in phase II.

    PubMed

    Filer, Dayne; Patisaul, Heather B; Schug, Thaddeus; Reif, David; Thayer, Kristina

    2014-12-01

    Identifying chemicals, beyond those already implicated, to test for potential endocrine disruption is a challenge and high throughput approaches have emerged as a potential tool for this type of screening. This review focused the Environmental Protection Agency's (EPA) ToxCast(TM) high throughput in vitro screening (HTS) program. Utility for identifying compounds was assessed and reviewed by using it to run the recently expanded chemical library (from 309 compounds to 1858) through the ToxPi(TM) prioritization scheme for endocrine disruption. The analysis included metabolic and neuroendocrine targets. This investigative approach simultaneously assessed the utility of ToxCast, and helped identify novel chemicals which may have endocrine activity. Results from this exercise suggest the spectrum of environmental chemicals with potential endocrine activity is much broader than indicated, and that some aspects of endocrine disruption are not fully covered in ToxCast. PMID:25460227

  15. Chemical evolution in the early phases of massive star formation. I

    NASA Astrophysics Data System (ADS)

    Gerner, T.; Beuther, H.; Semenov, D.; Linz, H.; Vasyunina, T.; Bihr, S.; Shirley, Y. L.; Henning, Th.

    2014-03-01

    Understanding the chemical evolution of young (high-mass) star-forming regions is a central topic in star formation research. Chemistry is employed as a unique tool 1) to investigate the underlying physical processes and 2) to characterize the evolution of the chemical composition. With these aims in mind, we observed a sample of 59 high-mass star-forming regions at different evolutionary stages varying from the early starless phase of infrared dark clouds to high-mass protostellar objects to hot molecular cores and, finally, ultra-compact Hii regions at 1 mm and 3 mm with the IRAM 30 m telescope. We determined their large-scale chemical abundances and found that the chemical composition evolves along with the evolutionary stages. On average, the molecular abundances increase with time. We modeled the chemical evolution, using a 1D physical model where density and temperature vary from stage to stage coupled with an advanced gas-grain chemical model and derived the best-fit χ2 values of all relevant parameters. A satisfying overall agreement between observed and modeled column densities for most of the molecules was obtained. With the best-fit model we also derived a chemical age for each stage, which gives the timescales for the transformation between two consecutive stages. The best-fit chemical ages are ~10 000 years for the IRDC stage, ~60 000 years for the HMPO stage, ~40 000 years for the HMC stage, and ~10 000 years for the UCHii stage. Thus, the total chemical timescale for the entire evolutionary sequence of the high-mass star formation process is on the order of 105 years, which is consistent with theoretical estimates. Furthermore, based on the approach of a multiple-line survey of unresolved data, we were able to constrain an intuitive and reasonable physical and chemical model. The results of this study can be used as chemical templates for the different evolutionary stages in high-mass star formation. Based on observations carried out with the IRAM

  16. Random phase-shifting interferometry based on independent component analysis

    NASA Astrophysics Data System (ADS)

    Xu, Xiaofei; Lu, Xiaoxu; Tian, Jindong; Shou, Junwei; Zheng, Dejin; Zhong, Liyun

    2016-07-01

    In random phase-shifting interferometry, a novel phase retrieval algorithm is proposed based on the independent component analysis (ICA). By performing the recombination of pixel position, a sequence of phase-shifting interferograms with random phase shifts are decomposed into a group of mutual independent components, and then the background and the measured phase of interferogram can obtained with a simple arctangent operation. Compared with the conventional advanced iterative algorithm (AIA) with high accuracy, both the simulation and the experimental results demonstrate that the proposed ICA algorithm reveals high accuracy, rapid convergence, and good noise-tolerance in random phase-shifting interferometry.

  17. Surface chemical composition analysis of heat-treated bamboo

    NASA Astrophysics Data System (ADS)

    Meng, Fan-dan; Yu, Yang-lun; Zhang, Ya-mei; Yu, Wen-ji; Gao, Jian-min

    2016-05-01

    In this study, the effect of heat treatment on the chemical composition of bamboo slivers was studied. The chemical properties of the samples were examined by chemical analysis. Results showed a decrease in the contents of holocellulose and α-cellulose, as well as an increase in the contents of lignin and extractives. Changes in the chemical structure of bamboo components were analyzed by Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS). FTIR spectroscopy results indicated that hemicellulose contents decrease, whereas lignin contents increase after heat treatment. Ester formation linked to lignin decreased the hygroscopicity of the bamboo samples and consequently improved their dimensional stability and durability. XPS spectroscopy results showed that hemicelluloses and celluloses are relatively more sensitive to the heating process than lignin. As a consequence, hemicellulose and cellulose contents decreased, whereas lignin contents increased during heat treatment. The results obtained in this study provide useful information for the future utilization of heat-treated bamboo.

  18. Micropyrolyzer for chemical analysis of liquid and solid samples

    DOEpatents

    Mowry, Curtis D.; Morgan, Catherine H.; Manginell, Ronald P.; Frye-Mason, Gregory C.

    2006-07-18

    A micropyrolyzer has applications to pyrolysis, heated chemistry, and thermal desorption from liquid or solid samples. The micropyrolyzer can be fabricated from semiconductor materials and metals using standard integrated circuit technologies. The micropyrolyzer enables very small volume samples of less than 3 microliters and high sample heating rates of greater than 20.degree. C. per millisecond. A portable analyzer for the field analysis of liquid and solid samples can be realized when the micropyrolyzer is combined with a chemical preconcentrator, chemical separator, and chemical detector. Such a portable analyzer can be used in a variety of government and industrial applications, such as non-proliferation monitoring, chemical and biological warfare detection, industrial process control, water and air quality monitoring, and industrial hygiene.

  19. ANALYSIS OF SAMPLES FROM TANK 5F CHEMICAL CLEANING

    SciTech Connect

    Poirier, M.; Fink, S.

    2011-03-07

    The Savannah River Site (SRS) is preparing Tank 5F for closure. The first step in preparing the tank for closure is mechanical sludge removal. Following mechanical sludge removal, SRS performed chemical cleaning with oxalic acid to remove the sludge heel. Personnel are currently assessing the effectiveness of the chemical cleaning. SRS personnel collected liquid samples during chemical cleaning and submitted them to Savannah River National Laboratory (SRNL) for analysis. Following chemical cleaning, they collected a solid sample (also known as 'process sample') and submitted it to SRNL for analysis. The authors analyzed these samples to assess the effectiveness of the chemical cleaning process. The conclusions from this work are: (1) With the exception of iron, the dissolution of sludge components from Tank 5F agreed with results from the actual waste demonstration performed in 2007. The fraction of iron removed from Tank 5F by chemical cleaning was significantly less than the fraction removed in the SRNL demonstrations. The likely cause of this difference is the high pH following the first oxalic acid strike. (2) Most of the sludge mass remaining in the tank is iron and nickel. (3) The remaining sludge contains approximately 26 kg of barium, 37 kg of chromium, and 37 kg of mercury. (4) Most of the radioactivity remaining in the residual material is beta emitters and {sup 90}Sr. (5) The chemical cleaning removed more than {approx} 90% of the uranium isotopes and {sup 137}Cs. (6) The chemical cleaning removed {approx} 70% of the neptunium, {approx} 83% of the {sup 90}Sr, and {approx} 21% of the {sup 60}Co. (7) The chemical cleaning removed less than 10% of the plutonium, americium, and curium isotopes. (8) The chemical cleaning removed more than 90% of the aluminium, calcium, and sodium from the tank. (9) The cleaning operations removed 61% of lithium, 88% of non-radioactive strontium, and 65% of zirconium. The {sup 90}Sr and non-radioactive strontium were measured

  20. EXPERIMENTAL EVALUATION OF CHEMICAL SEQUESTRATION OF CARBON DIOXIDE IN DEEP AQUIFER MEDIA - PHASE II

    SciTech Connect

    Neeraj Gupta; Bruce Sass; Jennifer Ickes

    2000-11-28

    In 1998 Battelle was selected by the U.S. Department of Energy's (DOE) National Energy Technology Laboratory (NETL) under a Novel Concepts project grant to continue Phase II research on the feasibility of carbon dioxide (CO{sub 2}) sequestration in deep saline formations. The focus of this investigation is to conduct detailed laboratory experiments to examine factors that may affect chemical sequestration of CO{sub 2} in deep saline formations. Reactions between sandstone and other geologic media from potential host reservoirs, brine solutions, and CO{sub 2} are being investigated under high-pressure conditions. Some experiments also include sulfur dioxide (SO{sub 2}) gases to evaluate the potential for co-injection of CO{sub 2} and SO{sub 2} related gases in the deep formations. In addition, an assessment of engineering and economic aspects is being conducted. This current Technical Progress Report describes the status of the project as of September 2000. The major activities undertaken during the quarter included several experiments conducted to investigate the effects of pressure, temperature, time, and brine composition on rock samples from potential host reservoirs. Samples (both powder and slab) were taken from the Mt. Simon Sandstone, a potential CO{sub 2} host formation in the Ohio, the Eau Claire Shale, and Rome Dolomite samples that form the caprock for Mt. Simon Sandstone. Also, a sample with high calcium plagioclase content from Frio Formation in Texas was used. In addition, mineral samples for relatively pure Anorthite and glauconite were experimented on with and without the presence of additional clay minerals such as kaolinite and montmorillonite. The experiments were run for one to two months at pressures similar to deep reservoirs and temperatures set at 50 C or 150 C. Several enhancements were made to the experimental equipment to allow for mixing of reactants and to improve sample collection methods. The resulting fluids (gases and liquids) as

  1. Phase transition phenomenon: A compound measure analysis

    NASA Astrophysics Data System (ADS)

    Kang, Bo Soo; Park, Chanhi; Ryu, Doojin; Song, Wonho

    2015-06-01

    This study investigates the well-documented phenomenon of phase transition in financial markets using combined information from both return and volume changes within short time intervals. We suggest a new measure for the phase transition behaviour of markets, calculated as a return distribution conditional on local variance in volume imbalance, and show that this measure successfully captures phase transition behaviour under various conditions. We analyse the intraday trade and quote dataset from the KOSPI 200 index futures, which includes detailed information on the original order size and the type of each initiating investor. We find that among these two competing factors, the submitted order size yields more explanatory power on the phenomenon of market phase transition than the investor type.

  2. Phase front analysis of vortex streets

    NASA Astrophysics Data System (ADS)

    Lefrançois, Marcel; Ahlborn, Boye

    1994-06-01

    The continuous formation and development of a laminar vortex street behind a circular cylinder of radius D in a flow of velocity U∞ has been modeled as a Huygens-type wave process, where the transverse velocity Uy and the vorticity ω in the near wake oscillate at the vortex shedding frequency f. Starting from the Biot-Savart law for fluids a phase front propagation integral is derived. This formalism is used to calculate for each point along the span the phase of vortex shedding as a function of the phase of the previously shed vortex generation and the shedding frequency. The amplitude is determined by a simple renormalization calculation. In good agreement with experiments, the model predicts the propagation of spanwise phase perturbations into subsequent vortex generations for two-dimensional (2-D) flow geometries and the cell formation in three-dimensional flows around tapered cylinders.

  3. 4D PhaseCam(Trade Mark) Capabilities: Modal Analysis and Multiple-Wavelength Mirror Phasing

    NASA Technical Reports Server (NTRS)

    Millerd, James E.; Hayes, John B.; Schmucker, Mark; Eng, Ron (Technical Monitor)

    2002-01-01

    The PhaseCam is a dynamic phase shifting interferometer system manufactured by 4D Technology Corporation that is capable of very fast data acquisition. This rapid acquisition extends the capability of conventional interferometry to enable measurement in unstable environments, the generation of phase movies of surface shape and to facilitate modal analysis of structures. The PhaseCam hardware and software have been modified for MSFC to include synchronous modal optical measurement and analysis. These modifications will be discussed and data presented. The dynamic range of a phase shifting measurement is limited by local slope and pixel sampling to lambda/4 wave steps. Two-wavelength techniques can increase the effective measurement wavelength from microns to tens of centimeters and permit the phasing of mirror segments. A two wavelength PhaseCam will be discussed and measurement results presented.

  4. Phased-mission system analysis using Boolean algebraic methods

    NASA Technical Reports Server (NTRS)

    Somani, Arun K.; Trivedi, Kishor S.

    1993-01-01

    Most reliability analysis techniques and tools assume that a system is used for a mission consisting of a single phase. However, multiple phases are natural in many missions. The failure rates of components, system configuration, and success criteria may vary from phase to phase. In addition, the duration of a phase may be deterministic or random. Recently, several researchers have addressed the problem of reliability analysis of such systems using a variety of methods. A new technique for phased-mission system reliability analysis based on Boolean algebraic methods is described. Our technique is computationally efficient and is applicable to a large class of systems for which the failure criterion in each phase can be expressed as a fault tree (or an equivalent representation). Our technique avoids state space explosion that commonly plague Markov chain-based analysis. A phase algebra to account for the effects of variable configurations and success criteria from phase to phase was developed. Our technique yields exact (as opposed to approximate) results. The use of our technique was demonstrated by means of an example and present numerical results to show the effects of mission phases on the system reliability.

  5. Quantitative phase analysis of Mg:ZrO{sub 2} nanoparticles by Rietveld refinement method

    SciTech Connect

    Balaji, V. Senthilkumaran, S. Thangadurai, P.

    2014-04-24

    To quantify the structural phases of nanocrystalline ZrO{sub 2} doped with Mg ions of varying concentrations (3, 5, 10, 15 and 20%) and annealed at different temperatures. Magnesia doped zirconia was prepared by chemical co-precipitation method and annealed up to 1000°C. The monoclinic and tetragonal phases present in Mg:ZrO{sub 2} were quantified using Rietveld refinement analysis of the X-ray diffraction data and compared with the Direct method based on peak intensity calculations. Tetragonal phase was dominant in the 600°C annealed Mg:ZrO{sub 2} for all Mg concentrations.

  6. Microfabricated devices for performing chemical and biochemical analysis

    SciTech Connect

    Ramsey, J.M.; Jacobson, S.C.; Foote, R.S.

    1997-05-01

    There is growing interest in microfabricated devices that perform chemical and biochemical analysis. The general goal is to use microfabrication tools to construct miniature devices that can perform a complete analysis starting with an unprocessed sample. Such devices have been referred to as lab-on-a-chip devices. Initial efforts on microfluidic laboratory-on-a-chip devices focused on chemical separations. There are many potential applications of these fluidic microchip devices. Some applications such as chemical process control or environmental monitoring would require that a chip be used over an extended period of time or for many analyses. Other applications such as forensics, clinical diagnostics, and genetic diagnostics would employ the chip devices as single use disposable devices.

  7. Electron Spectroscopy for Chemical Analysis (ESCA) study of atmospheric particles

    NASA Technical Reports Server (NTRS)

    Dillard, J. G.; Seals, R. D.; Wightman, J. P.

    1979-01-01

    The results of analyses by ESCA (Electron Spectroscopy for Chemical Analysis) on several Nuclepore filters which were exposed during air pollution studies are presented along with correlative measurements by Neutron Activation Analysis and Scanning Electron Microscopy. Samples were exposed during air pollution studies at Norfolk, Virginia and the NASA Kennedy Space Center (KSC). It was demonstrated that with the ESCA technique it was possible to identify the chemical (bonding) state of elements contained in the atmospheric particulate matter collected on Nuclepore filters. Sulfur, nitrogen, mercury, chlorine, alkali, and alkaline earth metal species were identified in the Norfolk samples. ESCA binding energy data for aluminum indicated that three chemically different types of aluminum are present in the launch and background samples from NASA-KSC.

  8. Effect of coverage density and structure of chemically bonded silica stationary phases on the separation of compounds with various properties.

    PubMed

    Buszewski, Bogusław; Krupczyńska, Katarzyna; Rychlicki, Gerhard; Lobiński, Ryszard

    2006-04-01

    The chemical character, geometry, and architecture of chemically formed surface layers determine interactions between stationary phase, analyte, and mobile phase, and therefore the retention mechanisms (partitioning, adsorption, ion exchange, steric exclusion) of separated analytes. These interactions also depend on the structure and chemical character of the solutes and the composition of the mobile phase. High-molecular-weight fullerenes (C60 and C70) and water-soluble selenium-containing peptides (833 and 2607 Da) were used for the evaluation of laboratory-prepared octadecyl stationary phases with high and low coverage density before and after end-capping. The aim of this work was to study differences in surface coverage density and homogeneity and conformational changes of chemically bonded moieties and the influence of these parameters on the separation of mixtures of selenopeptides and fullerenes with significantly different molecular masses. A topographical model of the chemically modified stationary surface is presented. PMID:16830495

  9. Selective Stationary Phase for Solid-Phase Microextraction Analysis of Sarin (GB)

    SciTech Connect

    Harvey, Scott D.; Nelson, David A.; Wright, Bob W.; Grate, Jay W.

    2002-04-19

    A number of critical field applications require monitoring air samples for trace levels of chemical warfare agents. Solid-phase microextraction (SPME) is a convenient format to conduct these analyses. Measurements could be significantly improved if a SPME phase selective for nerve agents were substituted for nonselective polymers typically used (e.g.,polydimethylsiloxane). This paper evaluates a novel stationary phase, previously developed for methylphosphonate sensor applications, for use with SPME sampling. The phenol-based polymer, BSP3, was found to offer far higher selectivity toward sarin (GB) than polydimethylsiloxane due to a pronounced affinity toward the target analyte and a lower affinity toward hydrocarbons.

  10. Selective Stationary Phase for Solid-Phase Microextraction Analysis of Sarin (GB)

    SciTech Connect

    Harvey, Scott; Nelson, D. A.; Wright, Bob W.; Gates, J. W.

    2002-03-02

    A number of critical field applications require monitoring air samples for trace levels of chemical warfare agents. Solid-phase microextraction (SPME) is a convenient format to conduct these analyses. Measurements could be significantly improved if a SPME phase selective for nerve agents were substituted for nonselective polymers typically used (e.g., polydimethylsiloxane). This paper evaluates a novel stationary phase, previously developed for methylphosphonate sensor applications, for use with SPME sampling. The phenol-based polymer, BSP3, was found to offer far higher selectivity toward sarin (GB) than polydimethylsiloxane due to a pronounced affinity toward the target analyte and a lower affinity toward hydrocarbons.

  11. METHOD OF CHEMICAL ANALYSIS FOR OIL SHALE WASTES

    EPA Science Inventory

    Several methods of chemical analysis are described for oil shale wastewaters and retort gases. These methods are designed to support the field testing of various pollution control systems. As such, emphasis has been placed on methods which are rapid and sufficiently rugged to per...

  12. LEVEL 2 CHEMICAL ANALYSIS OF FLUIDIZED-BED COMBUSTOR SAMPLES

    EPA Science Inventory

    The report gives results of a Level 1 data evaluation and prioritization and the Level 2 environmental assessment (EA) chemical data acquired on a set of fluidized-bed combustor (FBC) particulate samples. The Level 2 analysis followed the approach described in 'Approach to Level ...

  13. Methods of chemical analysis used to characterize battery materials

    SciTech Connect

    Jensen, K. J.; Streets, W. E.

    1980-05-01

    Procedures are given for the chemical analysis of a variety of materials of interest in battery development and research. These materials include LiCl-KCl eutectic, Li-Al alloys, lithium sulfide, lithium aluminum chloride, calcium sulfide, titanium sulfide, and various sulfides of iron, nickel, copper, and cobalt. 8 tables.

  14. Investigation of surfactant-enhanced dissolution of entrapped nonaqueous phase liquid chemicals in a two-dimensional groundwater flow field.

    PubMed

    Saba, T; Illangasekare, T H; Ewing, J

    2001-09-01

    Because of their low solubility, waste chemicals in the form of nonaqueous phase liquids (NAPLs) that are entrapped in subsurface formations act as long-term sources of groundwater contamination. In the design of remediation schemes that use surfactants, it is necessary to estimate the mass transfer rate coefficients under multi-dimensional flow fields that exit at field sites. In this study, we investigate mass transfer under a two-dimensional flow field to obtain an understanding of the basic mechanisms of surfactant-enhanced dissolution and to quantify the mass transfer rates. Enhanced dissolution experiments in a two-dimensional test cell were conducted to measure rates of mass depletion from entrapped NAPLs to a flowing aqueous phase containing a surfactant. In situ measurement of transient saturation changes using a gamma attenuation system revealed dissolution patterns that are affected by the dimensionality of the groundwater flow field. Numerical modeling of local flow fields that changed with time, due to depletion of NAPL sources, enabled the examination of the basic mechanisms of NAPL dissolution in complex groundwater systems. Through nonlinear regression analysis, mass transfer rates were correlated to porous media properties, NAPL saturation and aqueous phase velocity. Results from the experiments and numerical analyses were used to identify deficiencies in existing methods of analysis that uses assumptions of one-dimensional flow, homogeneity of aquifer properties, local equilibrium and idealized transient mass transfer. PMID:11530927

  15. Analysis of Pfizer compounds in EPA's ToxCast chemicals-assay space.

    PubMed

    Shah, Falgun; Greene, Nigel

    2014-01-21

    The U.S. Environmental Protection Agency (EPA) launched the ToxCast program in 2007 with the goal of evaluating high-throughput in vitro assays to prioritize chemicals that need toxicity testing. Their goal was to develop predictive bioactivity signatures for toxic compounds using a set of in vitro assays and/or in silico properties. In 2009, Pfizer joined the ToxCast initiative by contributing 52 compounds with preclinical and clinical data for profiling across the multiple assay platforms available. Here, we describe the initial analysis of the Pfizer subset of compounds within the ToxCast chemical (n = 1814) and in vitro assay (n = 486) space. An analysis of the hit rate of Pfizer compounds in the ToxCast assay panel allowed us to focus our mining of assays potentially most relevant to the attrition of our compounds. We compared the bioactivity profile of Pfizer compounds to other compounds in the ToxCast chemical space to gain insights into common toxicity pathways. Additionally, we explored the similarity in the chemical and biological spaces between drug-like compounds and environmental chemicals in ToxCast and compared the in vivo profiles of a subset of failed pharmaceuticals having high similarity in both spaces. We found differences in the chemical and biological spaces of pharmaceuticals compared to environmental chemicals, which may question the applicability of bioactivity signatures developed exclusively based on the latter to drug-like compounds if used without prior validation with the ToxCast Phase-II chemicals. Finally, our analysis has allowed us to identify novel interactions for our compounds in particular with multiple nuclear receptors that were previously not known. This insight may help us to identify potential liabilities with future novel compounds. PMID:24328225

  16. Chemical systems for improved oil recovery: Phase behavior, oil recovery, and mobility control studies

    SciTech Connect

    Llave, F.; Gall, B.; Gao, H., Scott, L., Cook, I.

    1995-09-01

    Selected surfactant systems containing a series of ethoxylated nonionic surfactants in combination with an anionic surfactant system have been studied to evaluate phase behavior as well as oil recovery potential. These experiments were conducted to evaluate possible improved phase behavior and overall oil recovery potential of mixed surfactant systems over a broad range of conditions. Both polyacrylamide polymers and Xanthan biopolymers were evaluated. Studies were initiated to use a chemical flooding simulation program, UTCHEM, to simulate oil recovery for laboratory and field applications and evaluate its use to simulate oil saturation distributions obtained in CT-monitoring of oil recovery experiments. The phase behavior studies focused on evaluating the effect of anionic-nonionic surfactant proportion on overall phase behavior. Two distinct transition behaviors were observed, depending on the dominant surfactant in the overall system. The first type of transition corresponded to more conventional behavior attributed to nonionic-dominant surfactant systems. This behavior is manifested by an oil-water-surfactant system that inverts from a water-external (highly conducting) microemulsion to an oil-external (nonconducting) one, as a function of temperature. The latter type which inverts in an opposite manner can be attributed to the separation of the anionic-nonionic mixtures into water- and oil-soluble surfactants. Both types of transition behavior can still be used to identify relative proximity to optimal areas. Determining these transition ranges provided more insight on how the behavior of these surfactant mixtures was affected by altering component proportions. Efforts to optimize the chemical system for oil displacement experiments were also undertaken. Phase behavior studies with systems formulated with biopolymer in solution were conducted.

  17. Chemical and Phase Evolution of Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production.

    PubMed

    Lee, Sang Chul; Benck, Jesse D; Tsai, Charlie; Park, Joonsuk; Koh, Ai Leen; Abild-Pedersen, Frank; Jaramillo, Thomas F; Sinclair, Robert

    2016-01-26

    Amorphous MoSx is a highly active, earth-abundant catalyst for the electrochemical hydrogen evolution reaction. Previous studies have revealed that this material initially has a composition of MoS3, but after electrochemical activation, the surface is reduced to form an active phase resembling MoS2 in composition and chemical state. However, structural changes in the MoSx catalyst and the mechanism of the activation process remain poorly understood. In this study, we employ transmission electron microscopy (TEM) to image amorphous MoSx catalysts activated under two hydrogen-rich conditions: ex situ in an electrochemical cell and in situ in an environmental TEM. For the first time, we directly observe the formation of crystalline domains in the MoSx catalyst after both activation procedures as well as spatially localized changes in the chemical state detected via electron energy loss spectroscopy. Using density functional theory calculations, we investigate the mechanisms for this phase transformation and find that the presence of hydrogen is critical for enabling the restructuring process. Our results suggest that the surface of the amorphous MoSx catalyst is dynamic: while the initial catalyst activation forms the primary active surface of amorphous MoS2, continued transformation to the crystalline phase during electrochemical operation could contribute to catalyst deactivation. These results have important implications for the application of this highly active electrocatalyst for sustainable H2 generation. PMID:26624225

  18. Instrumental Analysis in Environmental Chemistry - Gas Phase Detection Systems

    ERIC Educational Resources Information Center

    Stedman, Donald H.; Meyers, Philip A.

    1974-01-01

    Discusses advances made in chemical analysis instrumentation used in environmental monitoring. This first of two articles is concerned with analytical instrumentation in which detection and dispersion depend ultimately on the properties of gaseous molecules. (JR)

  19. Component pattern analysis of chemicals using multispectral THz imaging system

    NASA Astrophysics Data System (ADS)

    Kawase, Kodo; Ogawa, Yuichi; Watanabe, Yuki

    2004-04-01

    We have developed a novel basic technology for terahertz (THz) imaging, which allows detection and identification of chemicals by introducing the component spatial pattern analysis. The spatial distributions of the chemicals were obtained from terahertz multispectral transillumination images, using absorption spectra previously measured with a widely tunable THz-wave parametric oscillator. Further we have applied this technique to the detection and identification of illicit drugs concealed in envelopes. The samples we used were methamphetamine and MDMA, two of the most widely consumed illegal drugs in Japan, and aspirin as a reference.

  20. Fundamental limits on gas-phase chemical reduction of NOx in a plasma

    SciTech Connect

    Penetrante, B.M.; Hsiao, M.C.; Merritt, B.T.; Vogtlin, G.E.

    1997-12-31

    In the plasma, the electrons do not react directly with the NOx molecules. The electrons collide mainly with the background gas molecules like N{sub 2}, O{sub 2} and H{sub 2}O. Electron impact on these molecules result partly in dissociation reactions that produce reactive species like N, O and OH. The NOx in the engine exhaust gas initially consist mostly of NO. The ground state nitrogen atom, N, is the only species that could lead to the chemical reduction of NO to N{sub 2}. The O radical oxidizes NO to NO{sub 2} leaving the same amount of NOx. The OH radical converts NO{sub 2} to nitric acid. Acid products in the plasma can easily get adsorbed on surfaces in the plasma reactor and in the pipes. When undetected, the absence of these oxidation products can often be mistaken for chemical reduction of NOx. In this paper the authors will examine the gas-phase chemical reduction of NOx. They will show that under the best conditions, the plasma can chemically reduce 1.6 grams of NOx per brake-horsepower-hour [g(NOx)/bhp-hr] when 5% of the engine output energy is delivered to the plasma.

  1. Chemicals loading in acetylated bamboo assisted by supercritical CO2 based on phase equilibrium data

    NASA Astrophysics Data System (ADS)

    Silviana, Petermann, M.

    2015-12-01

    Indonesia has a large tropical forest. However, the deforestation still appears annually and vastly. This reason drives a use of bamboo as wood alternative. Recently, there are many modifications of bamboo in order to prolong the shelf life. Unfortunately, the processes need more chemicals and time. Based on wood modification, esterifying of bamboo was undertaken in present of a dense gas, i.e. supercritical CO2. Calculation of chemicals loading referred to ASTM D1413-99 by using the phase equilibrium data at optimum condition by a statistical design. The results showed that the acetylation of bamboo assisted by supercritical CO2 required 14.73 kg acetic anhydride/m3 of bamboo for a treatment of one hour.

  2. Chemical modeling of backfill composed of quartz sand, lime and an Fe-phase

    SciTech Connect

    Meike, A.; Glassley, W.E.

    1997-01-01

    The area adjacent to the waste package is an important component of the engineered barrier system in a high level radioactive waste repository. The combination of lime, quartz sand, and a phase containing reduced iron is investigated whether it can achieve reduction of oxygen in the waste emplacement drift (thereby reducin corrosion rates) and increase the pH. The simulations conducted to date have examined the following backfill options: Fe metal only, Fe metal and lime, and iron metal/lime/quartz sand in equal volume ratios. Each option was simulated under two environments: limited and unlimited air exchange with the atmosphere. Results suggest that the most important variable during the process of chemical conditioning is the amount of air exchange that occurs in the emplacement drift. The desired chemical conditioing (both oxidation potential and pH) will be far less effective in an emplacement that experiences an unlimited exchange of air with the atmosphere.

  3. Kinetics of gas-phase reactions relevant to the chemical vapor deposition of indium compounds

    SciTech Connect

    Allendorf, M.D.; McDaniel, A.H.

    1998-03-01

    Compounds containing indium are of interest for electronic and optical applications. These compounds include III-V semiconductors such as InP and InAs used in both electronic devices and solar cells, and indium tin oxide, which can be used for optical memory and antireflection coatings. Chemical vapor deposition (CVD) techniques can be used to deposit these materials on a variety of substrates. At the temperatures typically employed (550--900 K), gas-phase chemical reactions involving the indium-containing precursor can occur. The kinetics of trimethylindium pyrolysis are investigated in a flow reactor equipped with a molecular-beam mass-spectrometric sampling system. Data are analyzed using a new computational approach that accounts for heat and mass transport in the reactor. The measured activation energy, 46.2 kcal/mol, is in good agreement with previously reported values.

  4. A THREE-PHASE CHEMICAL MODEL OF HOT CORES: THE FORMATION OF GLYCINE

    SciTech Connect

    Garrod, Robin T.

    2013-03-01

    A new chemical model is presented that simulates fully coupled gas-phase, grain-surface, and bulk-ice chemistry in hot cores. Glycine (NH{sub 2}CH{sub 2}COOH), the simplest amino acid, and related molecules such as glycinal, propionic acid, and propanal, are included in the chemical network. Glycine is found to form in moderate abundance within and upon dust-grain ices via three radical-addition mechanisms, with no single mechanism strongly dominant. Glycine production in the ice occurs over temperatures {approx}40-120 K. Peak gas-phase glycine fractional abundances lie in the range 8 Multiplication-Sign 10{sup -11}-8 Multiplication-Sign 10{sup -9}, occurring at {approx}200 K, the evaporation temperature of glycine. A gas-phase mechanism for glycine production is tested and found insignificant, even under optimal conditions. A new spectroscopic radiative-transfer model is used, allowing the translation and comparison of the chemical-model results with observations of specific sources. Comparison with the nearby hot-core source NGC 6334 IRS1 shows excellent agreement with integrated line intensities of observed species, including methyl formate. The results for glycine are consistent with the current lack of a detection of this molecule toward other sources; the high evaporation temperature of glycine renders the emission region extremely compact. Glycine detection with ALMA is predicted to be highly plausible, for bright, nearby sources with narrow emission lines. Photodissociation of water and subsequent hydrogen abstraction from organic molecules by OH, and NH{sub 2}, are crucial to the buildup of complex organic species in the ice. The inclusion of alternative branches within the network of radical-addition reactions appears important to the abundances of hot-core molecules; less favorable branching ratios may remedy the anomalously high abundance of glycolaldehyde predicted by this and previous models.

  5. A Three-phase Chemical Model of Hot Cores: The Formation of Glycine

    NASA Astrophysics Data System (ADS)

    Garrod, Robin T.

    2013-03-01

    A new chemical model is presented that simulates fully coupled gas-phase, grain-surface, and bulk-ice chemistry in hot cores. Glycine (NH2CH2COOH), the simplest amino acid, and related molecules such as glycinal, propionic acid, and propanal, are included in the chemical network. Glycine is found to form in moderate abundance within and upon dust-grain ices via three radical-addition mechanisms, with no single mechanism strongly dominant. Glycine production in the ice occurs over temperatures ~40-120 K. Peak gas-phase glycine fractional abundances lie in the range 8 × 10-11-8 × 10-9, occurring at ~200 K, the evaporation temperature of glycine. A gas-phase mechanism for glycine production is tested and found insignificant, even under optimal conditions. A new spectroscopic radiative-transfer model is used, allowing the translation and comparison of the chemical-model results with observations of specific sources. Comparison with the nearby hot-core source NGC 6334 IRS1 shows excellent agreement with integrated line intensities of observed species, including methyl formate. The results for glycine are consistent with the current lack of a detection of this molecule toward other sources; the high evaporation temperature of glycine renders the emission region extremely compact. Glycine detection with ALMA is predicted to be highly plausible, for bright, nearby sources with narrow emission lines. Photodissociation of water and subsequent hydrogen abstraction from organic molecules by OH, and NH2, are crucial to the buildup of complex organic species in the ice. The inclusion of alternative branches within the network of radical-addition reactions appears important to the abundances of hot-core molecules; less favorable branching ratios may remedy the anomalously high abundance of glycolaldehyde predicted by this and previous models.

  6. Chemical Cytometry: Fluorescence-Based Single-Cell Analysis

    NASA Astrophysics Data System (ADS)

    Cohen, Daniella; Dickerson, Jane A.; Whitmore, Colin D.; Turner, Emily H.; Palcic, Monica M.; Hindsgaul, Ole; Dovichi, Norman J.

    2008-07-01

    Cytometry deals with the analysis of the composition of single cells. Flow and image cytometry employ antibody-based stains to characterize a handful of components in single cells. Chemical cytometry, in contrast, employs a suite of powerful analytical tools to characterize a large number of components. Tools have been developed to characterize nucleic acids, proteins, and metabolites in single cells. Whereas nucleic acid analysis employs powerful polymerase chain reaction-based amplification techniques, protein and metabolite analysis tends to employ capillary electrophoresis separation and ultrasensitive laser-induced fluorescence detection. It is now possible to detect yoctomole amounts of many analytes in single cells.

  7. Chemical route for formation of intermetallic Zn{sub 4}Sb{sub 3} phase

    SciTech Connect

    Denoix, A.; Solaiappan, A.; Ayral, R.M.; Rouessac, F.; Tedenac, J.C.

    2010-05-15

    Synthesis of intermetallic zinc antimonide phases via low temperature solution route was investigated. Trial experiments were carried out under inert atmosphere at 70 deg. C using metallic Zn, SbCl{sub 3} and NaBH{sub 4} as reactants and tetrahydrofuran (THF), dimethylsulfoxide (DMSO) as organic media. Powder X-ray analysis confirmed the nucleation and growth of ZnSb phases in presence of excess Zn. SEM analysis revealed the existence of core-shell structure comprising of Zn core and Sb shell. Such particles get transformed into Zn{sub 4}Sb{sub 3} crystalline phases upon thermal treatment at 300 deg. C/6 h in a silica tube closed under high secondary vacuum. - Graphical abstract: TEM observation of the Zn{sub 4}Sb{sub 3} powder synthesized by soft chemistry.

  8. Effect of vapor-phase oxygen on chemical vapor deposition growth of graphene

    NASA Astrophysics Data System (ADS)

    Terasawa, Tomo-o.; Saiki, Koichiro

    2015-03-01

    To obtain a large-area single-crystal graphene, chemical vapor deposition (CVD) growth on Cu is considered the most promising. Recently, the surface oxygen on Cu has been found to suppress the nucleation of graphene. However, the effect of oxygen in the vapor phase was not elucidated sufficiently. Here, we investigate the effect of O2 partial pressure (PO2) on the CVD growth of graphene using radiation-mode optical microscopy. The nucleation density of graphene decreases monotonically with PO2, while its growth rate reaches a maximum at a certain pressure. Our results indicate that PO2 is an important parameter to optimize in the CVD growth of graphene.

  9. Physics of a ballistic missile defense - The chemical laser boost-phase defense

    NASA Technical Reports Server (NTRS)

    Grabbe, Crockett L.

    1988-01-01

    The basic physics involved in proposals to use a chemical laser based on satellites for a boost-phase defense are investigated. After a brief consideration of simple physical conditions for the defense, a calculation of an equation for the number of satellites needed for the defense is made along with some typical values of this for possible future conditions for the defense. Basic energy and power requirements for the defense are determined. A sumary is made of probable minimum conditions that must be achieved for laser power, targeting accuracy, number of satellites, and total sources for power needed.

  10. Gas phase versus surface contributions to photolytic laser chemical vapor deposition rates

    NASA Astrophysics Data System (ADS)

    Braichotte, D.; van den Bergh, H.

    1988-04-01

    The rate of cw photolytic laser chemical vapor deposition (LCVD) of platinum is measured for λ≈350 nm as a function of the light intensity and the metalorganic vapor pressure. The growth of the metal films is studied in situ and in real time by monitoring their optical transmission. At low intensities the transmitted light decreases monotonically with time, and the LCVD process is photolytic with its rate limiting step in the surface adlayer. At higher intensities we observe two distinct time domains: Relatively slow initial photolytic deposition with its rate limiting step in the gas phase, which is followed by much faster pyrolytic LCVD. An improved method for distinguishing between adlayer and gas-phase limiting processes is demonstrated. These observations are confirmed by studying the photolytic deposition rates while varying the thickness of the adlayer.

  11. Phase diagram in the imaginary chemical potential region and extended Z3 symmetry

    NASA Astrophysics Data System (ADS)

    Sakai, Yuji; Kashiwa, Kouji; Kouno, Hiroaki; Yahiro, Masanobu

    2008-08-01

    Phase transitions in the imaginary chemical potential region are studied by the Polyakov-loop extended Nambu Jona-Lasinio model that possesses the extended Z3 symmetry. The extended-Z3 invariant quantities such as the partition function, the chiral condensate, and the modified Polyakov loop have the Roberge-Weiss (RW) periodicity. There appear four types of phase transitions: deconfinement, chiral, Polyakov-loop RW, and chiral RW transitions. The orders of the chiral and deconfinement transitions depend on the presence or absence of current quark mass, but those of the Polyakov-loop RW and chiral RW transitions do not. The scalar-type, eight-quark interaction newly added in the model makes the chiral transition line shift to the vicinity of the deconfinement transition line.

  12. Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model

    NASA Astrophysics Data System (ADS)

    Nakai, Hiromi; Ishikawa, Atsushi

    2014-11-01

    We propose a novel quantum chemical method, called the harmonic solvation model (HSM), for calculating thermochemical parameters in the condensed phase, particularly in the liquid phase. The HSM represents translational and rotational motions of a solute as vibrations interacting with a cavity wall of solvent molecules. As examples, the HSM and the ideal-gas model (IGM) were used for the standard formation reaction of liquid water, combustion reactions of liquid formic acid, methanol, and ethanol, vapor-liquid equilibration of water and ethanol, and dissolution of gaseous CO2 in water. The numerical results confirmed the reliability and applicability of the HSM. In particular, the temperature dependence of the Gibbs energy of liquid molecules was accurately reproduced by the HSM; for example, the boiling point of water was reasonably determined using the HSM, whereas the conventional IGM treatment failed to obtain a crossing of the two Gibbs energy curves for gaseous and liquid water.

  13. Phase diagram in the imaginary chemical potential region and extended Z{sub 3} symmetry

    SciTech Connect

    Sakai, Yuji; Kashiwa, Kouji; Yahiro, Masanobu; Kouno, Hiroaki

    2008-08-01

    Phase transitions in the imaginary chemical potential region are studied by the Polyakov-loop extended Nambu-Jona-Lasinio model that possesses the extended Z{sub 3} symmetry. The extended-Z{sub 3} invariant quantities such as the partition function, the chiral condensate, and the modified Polyakov loop have the Roberge-Weiss (RW) periodicity. There appear four types of phase transitions: deconfinement, chiral, Polyakov-loop RW, and chiral RW transitions. The orders of the chiral and deconfinement transitions depend on the presence or absence of current quark mass, but those of the Polyakov-loop RW and chiral RW transitions do not. The scalar-type, eight-quark interaction newly added in the model makes the chiral transition line shift to the vicinity of the deconfinement transition line.

  14. The Use of Aryl Hydrazide Linkers for the Solid Phase Synthesis of Chemically Modified Peptides

    SciTech Connect

    Woo, Y; Mitchell, A R; Camarero, J A

    2006-11-03

    Since Merrifield introduced the concept of solid phase synthesis in 1963 for the rapid preparation of peptides, a large variety of different supports and resin-linkers have been developed that improve the efficiency of peptide assembly and expand the myriad of synthetically feasible peptides. The aryl hydrazide is one of the most useful resin-linkers for the synthesis of chemically modified peptides. This linker is completely stable during Boc- and Fmoc-based solid phase synthesis and yet it can be cleaved under very mild oxidative conditions. The present article reviews the use of this valuable linker for the rapid and efficient synthesis of C-terminal modified peptides, head-to-tail cyclic peptides and lipidated peptides.

  15. Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model

    SciTech Connect

    Nakai, Hiromi; Ishikawa, Atsushi

    2014-11-07

    We propose a novel quantum chemical method, called the harmonic solvation model (HSM), for calculating thermochemical parameters in the condensed phase, particularly in the liquid phase. The HSM represents translational and rotational motions of a solute as vibrations interacting with a cavity wall of solvent molecules. As examples, the HSM and the ideal-gas model (IGM) were used for the standard formation reaction of liquid water, combustion reactions of liquid formic acid, methanol, and ethanol, vapor–liquid equilibration of water and ethanol, and dissolution of gaseous CO{sub 2} in water. The numerical results confirmed the reliability and applicability of the HSM. In particular, the temperature dependence of the Gibbs energy of liquid molecules was accurately reproduced by the HSM; for example, the boiling point of water was reasonably determined using the HSM, whereas the conventional IGM treatment failed to obtain a crossing of the two Gibbs energy curves for gaseous and liquid water.

  16. Topographical and Chemical Imaging of a Phase Separated Polymer Using a Combined Atomic Force Microscopy/Infrared Spectroscopy/Mass Spectrometry Platform.

    PubMed

    Tai, Tamin; Karácsony, Orsolya; Bocharova, Vera; Van Berkel, Gary J; Kertesz, Vilmos

    2016-03-01

    In this paper, the use of a hybrid atomic force microscopy/infrared spectroscopy/mass spectrometry imaging platform was demonstrated for the acquisition and correlation of nanoscale sample surface topography and chemical images based on infrared spectroscopy and mass spectrometry. The infrared chemical imaging component of the system utilized photothermal expansion of the sample at the tip of the atomic force microscopy probe recorded at infrared wave numbers specific to the different surface constituents. The mass spectrometry-based chemical imaging component of the system utilized nanothermal analysis probes for thermolytic surface sampling followed by atmospheric pressure chemical ionization of the gas phase species produced with subsequent mass analysis. The basic instrumental setup, operation, and image correlation procedures are discussed, and the multimodal imaging capability and utility are demonstrated using a phase separated poly(2-vinylpyridine)/poly(methyl methacrylate) polymer thin film. The topography and both the infrared and mass spectral chemical images showed that the valley regions of the thin film surface were comprised primarily of poly(2-vinylpyridine) and hill or plateau regions were primarily poly(methyl methacrylate). The spatial resolution of the mass spectral chemical images was estimated to be 1.6 μm based on the ability to distinguish surface features in those images that were also observed in the topography and infrared images of the same surface. PMID:26890087

  17. [Sphygmogram analysis based on phase trajectories].

    PubMed

    Volkov, V I; Kozlov, D Iu

    2008-01-01

    Mattier's differential equation for parametric oscillation is suggested to be used as a method for simulating quasi-periodic processes in human body in terms of oscillation of the pulse wave produced by heart contraction. Obtained sphygmograms agree qualitatively with solutions of the Mattier's and Hill's equations at given shape of the exciting signal. A method of diagnosis based on assessment of the Mattier's equation solution stability from the phase trajectories is suggested. PMID:18507136

  18. Iron oxide functionalized graphene nano-composite for dispersive solid phase extraction of chemical warfare agents from aqueous samples.

    PubMed

    Chinthakindi, Sridhar; Purohit, Ajay; Singh, Varoon; Tak, Vijay; Goud, D Raghavender; Dubey, D K; Pardasani, Deepak

    2015-05-15

    Present study deals with the preparation and evaluation of graphene based magnetic nano-composite for dispersive solid phase extraction of Chemical Weapons Convention (CWC) relevant chemicals from aqueous samples. Nano-composite, Fe3O4@SiO2-G was synthesized by covalently bonding silica coated Fe3O4 onto the graphene sheets. Nerve agents (NA), Sulfur mustard (SM) and their non-toxic environmental markers were the target analytes. Extraction parameters like amount of sorbent, extraction time and desorption conditions were optimized. Dispersion of 20 milligram of sorbent in 200mL of water sample for 20min. followed by methanol/chloroform extraction produced average to good recoveries (27-94%) of targeted analytes. Recoveries of real agents exhibited great dependency upon sample pH and ionic strength. Sarin produced maximum recovery under mild acidic conditions (56% at pH 5) while VX demanded alkaline media (83% at pH 9). Salts presence in the aqueous samples was found to be advantageous, raising the recoveries to as high as 94% for SM. Excellent limits of detection (LOD) for sulphur mustard and VX (0.11ngmL(-1) and 0.19ngmL(-1) respectively) proved the utility of the developed method for the off-site analysis of CWC relevant chemicals. PMID:25828545

  19. Transmittance analysis of diffraction phase grating.

    PubMed

    Jing, Xufeng; Jin, Yunxia

    2011-03-20

    In order to accurately analyze and design the transmittance characteristic of a diffraction phase grating, the validity of both the scalar diffraction theory and the effective medium theory is quantitatively evaluated by the comparison of diffraction efficiencies predicted from both simplified theories to exact results calculated by the rigorous vector electromagnetic theory. The effect of surface profile parameters, including the normalized period, the normalized depth, and the fill factor for the precision of the simplified methods is determined at normal incidence. It is found that, in general, when the normalized period is more than four wavelengths of the incident light, the scalar diffraction theory is useful to estimate the transmittance of the phase grating. When the fill factor approaches 0.5, the error of the scalar method is minimized, and the scalar theory is accurate even at the grating period of two wavelengths. The transmittance characteristic as a function of the normalized period is strongly influenced by the grating duty cycle, but the diffraction performance on the normalized depth is independent of the fill factor of the grating. Additionally, the effective medium theory is accurate for evaluating the diffraction efficiency within an error of less than around 1% when no higher-order diffraction waves appear and only the zero-order waves exist. The precision of the effective medium theory for calculating transmittance properties as a function of the normalized period, the normalized groove depth, and the polarization state of incident light is insensitive to the fill factor of the phase grating. PMID:21460923

  20. Chemical Frustration. A Design Principle for the Discovery of New Complex Alloy and Intermetallic Phases, Final Report

    SciTech Connect

    Fredrickson, Daniel C

    2015-06-23

    Final technical report for "Chemical Frustration: A Design Principle for the Discovery of New Complex Alloy and Intermetallic Phases" funded by the Office of Science through the Materials Chemistry Program of the Office of Basic Energy Sciences.

  1. Chemical characterization of the main products formed through aqueous-phase photonitration of guaiacol

    NASA Astrophysics Data System (ADS)

    Kitanovski, Z.; Čusak, A.; Grgić, I.; Claeys, M.

    2014-08-01

    Guaiacol (2-methoxyphenol) and its derivatives can be emitted into the atmosphere by thermal degradation (i.e., burning) of wood lignins. Due to its volatility, guaiacol is predominantly distributed atmospherically in the gaseous phase. Recent studies have shown the importance of aqueous-phase reactions in addition to the dominant gas-phase and heterogeneous reactions of guaiacol, in the formation of secondary organic aerosol (SOA) in the atmosphere. The main objectives of the present study were to chemically characterize the main products of the aqueous-phase photonitration of guaiacol and examine their possible presence in urban atmospheric aerosols. The aqueous-phase reactions were carried out under simulated sunlight and in the presence of hydrogen peroxide and nitrite. The formed guaiacol reaction products were concentrated by solid-phase extraction and then purified with semi-preparative high-performance liquid chromatography (HPLC). The fractionated individual compounds were isolated as pure solids and further analyzed with liquid-state proton, carbon-13 and two-dimensional nuclear magnetic resonance (NMR) spectroscopy, and direct infusion negative ion electrospray ionization tandem mass spectrometry ((-)ESI-MS/MS). The NMR and product ion (MS2) spectra were used for unambiguous product structure elucidation. The main products of guaiacol photonitration are 4-nitroguaiacol (4NG), 6-nitroguaiacol (6NG), and 4,6-dinitroguaiacol (4,6DNG). Using the isolated compounds as standards, 4NG and 4,6DNG were unambiguously identified in winter PM10 aerosols from the city of Ljubljana (Slovenia) by means of HPLC/(-)ESI-MS/MS. Owing to the strong absorption of ultraviolet and visible light, 4,6DNG could be an important constituent of atmospheric "brown" carbon, especially in regions affected by biomass burning.

  2. Histopathological image analysis of chemical-induced hepatocellular hypertrophy in mice.

    PubMed

    Asaoka, Yoshiji; Togashi, Yuko; Mutsuga, Mayu; Imura, Naoko; Miyoshi, Tomoya; Miyamoto, Yohei

    2016-04-01

    Chemical-induced hepatocellular hypertrophy is frequently observed in rodents, and is mostly caused by the induction of phase I and phase II drug metabolic enzymes and peroxisomal lipid metabolic enzymes. Liver weight is a sensitive and commonly used marker for detecting hepatocellular hypertrophy, but is also increased by a number of other factors. Histopathological observations subjectively detect changes such as hepatocellular hypertrophy based on the size of a hepatocyte. Therefore, quantitative microscopic observations are required to evaluate histopathological alterations objectively. In the present study, we developed a novel quantitative method for an image analysis of hepatocellular hypertrophy using liver sections stained with hematoxylin and eosin, and demonstrated its usefulness for evaluating hepatocellular hypertrophy induced by phenobarbital (a phase I and phase II enzyme inducer) and clofibrate (a peroxisomal enzyme inducer) in mice. The algorithm of this imaging analysis was designed to recognize an individual hepatocyte through a combination of pixel-based and object-based analyses. Hepatocellular nuclei and the surrounding non-hepatocellular cells were recognized by the pixel-based analysis, while the areas of the recognized hepatocellular nuclei were then expanded until they ran against their expanding neighboring hepatocytes and surrounding non-hepatocellular cells by the object-based analysis. The expanded area of each hepatocellular nucleus was regarded as the size of an individual hepatocyte. The results of this imaging analysis showed that changes in the sizes of hepatocytes corresponded with histopathological observations in phenobarbital and clofibrate-treated mice, and revealed a correlation between hepatocyte size and liver weight. In conclusion, our novel image analysis method is very useful for quantitative evaluations of chemical-induced hepatocellular hypertrophy. PMID:26776450

  3. Structure and chemical durability of barium borosilicate glass-ceramics containing zirconolite and titanite crystalline phases

    NASA Astrophysics Data System (ADS)

    Li, Huidong; Wu, Lang; Xu, Dong; Wang, Xin; Teng, Yuancheng; Li, Yuxiang

    2015-11-01

    In order to increase the solubility of actinides in the glass matrix, the effects of CaO, TiO2, and ZrSiO4 addition (abbreviated as CTZ, in the mole ratio of 2:2:1) on crystalline phases, microstructure, and chemical durability of barium borosilicate glass-ceramics were investigated. The results show that the samples possess both zirconolite-2M and titanite phase when the CTZ content is greater than or equal to 45 wt.%. For the glass-ceramics with 45 wt.% CTZ (CTZ-45), only zirconolite-2M phase is observed after annealing at 680-740 °C for 2 h. The CTZ-45 possess zirconolite-2M and titanite phases after annealing at 700 °C first, and then annealing at 900-1050 °C for 2 h. Furthermore, the zirconolite-2M and titanite grains show a strip and brick shape, respectively. The CTZ-45 annealing at 950 °C shows the lower normalized leaching rates of B, Na and Nd when compared to that of CTZ-0 and CTZ-55.

  4. Gas-phase reaction study of disilane pyrolysis: Applications to low pressure chemical vapor deposition

    SciTech Connect

    Johannes, J.E.; Ekerdt, J.G. . Dept. of Chemical Engineering)

    1994-08-01

    The gas-phase thermal reactions during disilane decomposition at low pressure chemical vapor deposition conditions were studied from 300 to 1,000 K using resonance enhanced multiphoton ionization (REMPI) and multiphoton ionization (MPI). REMPI of gas-phase Si, mass 28, was detected from 640 to 840 K and 1 to 10 Torr, with a maximum signal intensity between 700 to 720 K. During disilane decomposition, no SiH (427.8 nm), SiH[sub 2] (494-515 nm), or SiH[sub 3] (419.0 nm) was detected. MPI of higher silanes, silenes, and silylenes were detected through mass fragments 2, 32, and 60; these species reached a maximum signal intensity 20 degrees prior to the mass-28 maximum. Modeling studies that included a detailed low pressure gas-phase kinetic scheme predict relative gas-phase partial pressures generated during disilane pyrolysis. The model predicted experimental trends in the Si partial pressure and the higher silane, silene, and silylene partial pressures.

  5. NEOCAM: The Near Earth Object Chemical Analysis Mission

    NASA Astrophysics Data System (ADS)

    Nuth, Joseph A.; Lowrance, John L.; Carruthers, George R.

    2008-06-01

    The prime measurement objective of the Near Earth Object Chemical Analysis Mission (NEOCAM) is to obtain the ultraviolet spectra of meteors entering the terrestrial atmosphere from ˜125 to 300 nm in meteor showers. All of the spectra will be collected using a slitless ultraviolet spectrometer in Earth orbit. Analysis of these spectra will reveal the degree of chemical diversity in the meteors, as observed in a single meteor shower. Such meteors are traceable to a specific parent body and we know exactly when the meteoroids in a particular shower were released from that parent body (Asher, in: Arlt (ed.) Proc. International Meteor Conference, 2000; Lyytinen and van Flandern, Earth Moon Planets 82-83:149-166, 2000). By observing multiple apparitions of meteor showers we can therefore obtain quasi-stratigraphic information on an individual comet or asteroid. We might also be able to measure systematic effects of chemical weathering in meteoroids from specific parent bodies by looking for correlations in the depletions of the more volatile elements as a function of space exposure (Borovička et al., Icarus 174:15-30, 2005). By observing the relation between meteor entry characteristics (such as the rate of deceleration or breakup) and chemistry we can determine if our meteorite collection is deficient in the most volatile-rich samples. Finally, we can obtain a direct measurement of metal deposition into the terrestrial stratosphere that may act to catalyze atmospheric chemical reactions.

  6. Automating the analytical laboratory via the Chemical Analysis Automation paradigm

    SciTech Connect

    Hollen, R.; Rzeszutko, C.

    1997-10-01

    To address the need for standardization within the analytical chemistry laboratories of the nation, the Chemical Analysis Automation (CAA) program within the US Department of Energy, Office of Science and Technology`s Robotic Technology Development Program is developing laboratory sample analysis systems that will automate the environmental chemical laboratories. The current laboratory automation paradigm consists of islands-of-automation that do not integrate into a system architecture. Thus, today the chemist must perform most aspects of environmental analysis manually using instrumentation that generally cannot communicate with other devices in the laboratory. CAA is working towards a standardized and modular approach to laboratory automation based upon the Standard Analysis Method (SAM) architecture. Each SAM system automates a complete chemical method. The building block of a SAM is known as the Standard Laboratory Module (SLM). The SLM, either hardware or software, automates a subprotocol of an analysis method and can operate as a standalone or as a unit within a SAM. The CAA concept allows the chemist to easily assemble an automated analysis system, from sample extraction through data interpretation, using standardized SLMs without the worry of hardware or software incompatibility or the necessity of generating complicated control programs. A Task Sequence Controller (TSC) software program schedules and monitors the individual tasks to be performed by each SLM configured within a SAM. The chemist interfaces with the operation of the TSC through the Human Computer Interface (HCI), a logical, icon-driven graphical user interface. The CAA paradigm has successfully been applied in automating EPA SW-846 Methods 3541/3620/8081 for the analysis of PCBs in a soil matrix utilizing commercially available equipment in tandem with SLMs constructed by CAA.

  7. Information performances and illative sequences: Sequential organization of explanations of chemical phase equilibrium

    NASA Astrophysics Data System (ADS)

    Brown, Nathaniel James Swanton

    While there is consensus that conceptual change is surprisingly difficult, many competing theories of conceptual change co-exist in the literature. This dissertation argues that this discord is partly the result of an inadequate account of the unwritten rules of human social interaction that underlie the field's preferred methodology---semi-structured interviewing. To better understand the contributions of interaction during explanations, I analyze eight undergraduate general chemistry students as they attempt to explain to various people, for various reasons, why phenomena involving chemical phase equilibrium occur. Using the methods of interaction analysis, I characterize the unwritten, but systematic, rules that these participants follow as they explain. The result is a description of the contributions of interaction to explaining. Each step in each explanation is a jointly performed expression of a subject-predicate relation, an interactive accomplishment I call an information performance (in-form, for short). Unlike clauses, in-forms need not have a coherent grammatical structure. Unlike speaker turns, in-forms have the clear function of expressing information. Unlike both clauses and speaker turns, in-forms are a co-construction, jointly performed by both the primary speaker and the other interlocutor. The other interlocutor strongly affects the form and content of each explanation by giving or withholding feedback at the end of each in-form, moments I call feedback-relevant places. While in-forms are the bricks out of which the explanation is constructed, they are secured by a series of inferential links I call an illative sequence. Illative sequences are forward-searching, starting with a remembered fact or observation and following a chain of inferences in the hope it leads to the target phenomenon. The participants treat an explanation as a success if the illative sequence generates an in-form that describes the phenomenon. If the illative sequence does

  8. Meta-Analysis of Mass Balances Examining Chemical Fate during Wastewater Treatment

    PubMed Central

    2008-01-01

    Mass balances are an instructive means for investigating the fate of chemicals during wastewater treatment. In addition to the aqueous-phase removal efficiency (Φ), they can inform on chemical partitioning, transformation, and persistence, as well as on the chemical loading to streams and soils receiving, respectively, treated effluent and digested sewage sludge (biosolids). Release rates computed on a per-capita basis can serve to extrapolate findings to a larger scale. This review examines over a dozen mass balances conducted for various organic wastewater contaminants, including prescription drugs, estrogens, fragrances, antimicrobials, and surfactants of differing sorption potential (hydrophobicity), here expressed as the 1-octanol−water partition coefficient (KOW) and the organic carbon normalized sorption coefficient (KOC). Major challenges to mass balances are the collection of representative samples and accurate quantification of chemicals in sludge. A meta-analysis of peer-reviewed data identified sorption potential as the principal determinant governing chemical persistence in biosolids. Occurrence data for organic wastewater compounds detected in digested sludge followed a simple nonlinear model that required only KOW or KOC as the input and yielded a correlation coefficient of 0.9 in both instances. The model predicted persistence in biosolids for the majority (>50%) of the input load of organic wastewater compounds featuring a log10KOW value of greater than 5.2 (log10KOC > 4.4). In contrast, hydrophobicity had no or only limited value for estimating, respectively, Φ and the overall persistence of a chemical during conventional wastewater treatment. PMID:18800497

  9. Inline chemical process analysis in micro-plants based on thermoelectric flow and impedimetric sensors

    NASA Astrophysics Data System (ADS)

    Jacobs, T.; Kutzner, C.; Kropp, M.; Brokmann, G.; Lang, W.; Steinke, A.; Kienle, A.; Hauptmann, P.

    2010-10-01

    In micro-plants, as used in chemical micro-process engineering, an integrated inline analytics is regarded as an important factor for the development and optimization of chemical processes. Up to now, there is a lack of sensitive, robust and low-priced micro-sensors for monitoring mixing and chemical conversion in micro-fluidic channels. In this paper a novel sensor system combining an impedimetric sensor and a novel pressure stable thermoelectric flow sensor for monitoring chemical reactions in micro-plants is presented. The CMOS-technology-based impedimetric sensor mainly consists of two capacitively coupled interdigital electrodes on a silicon chip. The thermoelectric flow sensor consists of a heater in between two thermopiles on a perforated membrane. The pulsed and constant current feeds of the heater were analyzed. Both sensors enable the analysis of chemical conversion by means of changes in the thermal and electrical properties of the liquid. The homogeneously catalyzed synthesis of n-butyl acetate as a chemical model system was studied. Experimental results revealed that in an overpressure regime, relative changes of less than 1% in terms of thermal and electrical properties can be detected. Furthermore, the transition from one to two liquid phases accompanied by the change in slug flow conditions could be reproducibly detected.

  10. Exploring Chemical Analysis, 1st Edition (by Daniel C. Harris)

    NASA Astrophysics Data System (ADS)

    Wright, John C.

    1998-01-01

    W. H. Freeman: New York, 1997. ISBN: 0716730421. $80.00. Daniel Harris's book Quantitative Chemical Analysis is one of the 1000-pound gorillas for introductory analytical chemistry, both because of its dominance in the field and its size and information content. Students find the writing informal, interesting, and clear. Faculty like the completeness of the book and its sound treatment of the subject matter. It contains everything that an introductory analytical course could possibly want. Daniel Harris's recent book, Exploring Chemical Analysis, is a tamed version of the 1000-pound gorilla for nonchemistry majors. Students will find the same informality, interest, and clarity as in the earlier text but they will also find the book a comfortable companion. Faculty will find an abbreviated but excellent treatment of the subject matter. It contains most of the things that an introductory nonmajors analytical course should want.

  11. Bioassay-directed chemical analysis in environmental research

    SciTech Connect

    Schuetzle, D.; Lewtas, J.

    1986-01-01

    The use of short-term bioassay tests in conjunction with analytical measurements, constitute a powerful tool for identifying important environmental contaminants. The authors have coined the terminology bioassay directed chemical analysis to best describe this marriage of analytical chemistry and biology. The objective of this methodology is to identify key compounds in various types of air-pollutant samples. Once that task is completed, studies on metabolism, sources, environmental exposure and atmospheric chemistry can be undertaken. The principles and methodologies for bioassay directed chemical analysis are presented and illustrated in this paper. Most of this work has been directed toward the characterization of ambient air and diesel particulates, which are used as examples in this report to illustrate the analytical logic used for identifying the bio-active components of complex mixtures.

  12. Toxicity Screening of the ToxCast Phase II Chemical Library Using a Zebrafish Developmental Assay (SOT)

    EPA Science Inventory

    As part of the chemical screening and prioritization research program of the US EPA, the ToxCast Phase II chemicals were assessed using a vertebrate screen for developmental toxicity. Zebrafish embryos (Danio rerio) were exposed in 96-well plates from late-blastula stage (6hr pos...

  13. 2008 Summer Research Institute Interfacial and Condensed Phase Chemical Physics Annual Report

    SciTech Connect

    Garrett, Bruce C.; Tonkyn, Russell G.; Avery, Nachael B.

    2008-11-01

    For the fifth year, the Pacific Northwest National Laboratory in Richland, Washington, invited graduate students, postdoctoral fellows, university faculty, and students entering graduate students from around the world to participate in the Summer Research Institute in Interfacial and Condensed Phase Chemical Physics. The institute offers participants the opportunity to gain hands-on experience in top-notch research laboratories while working along internationally respected mentors. Of the 38 applicants, 20 were accepted for the 8- to 10-week program. The participants came from universities as close as Seattle and Portland and as far away as Germany and Singapore. At Pacific Northwest National Laboratory, the 20 participants were mentored by 13 scientists. These mentors help tailor the participant’s experience to the needs of that person. Further, the mentors provide guidance on experimental and theoretical techniques, research design and completion, and other aspects of scientific careers in interfacial and condensed phase chemical physics. The research conducted at the institute can result in tangible benefits for the participants. For example, many have co-authored papers that have been published in peer-reviewed journals, including top-rated journals such as Science. Also, they have presented their research at conferences, such as the Gordon Research Conference on Dynamics at Surfaces and the AVS national meeting. Beyond that, many of the participants have started building professional connections with researchers at Pacific Northwest National Laboratory, connections that will serve them well during their careers.

  14. Pressure-induced phase and chemical transformations of lithium peroxide (Li2O2).

    PubMed

    Dunuwille, Mihindra; Kim, Minseob; Yoo, Choong-Shik

    2016-08-28

    We present the pressure-induced phase/chemical changes of lithium peroxide (Li2O2) to 63 GPa using diamond anvil cells, confocal micro-Raman spectroscopy, and synchrotron x-ray diffraction. The Raman data show the emergence of the major vibrational peaks associated with O2 above 30 GPa, indicating the subsequent pressure-induced reversible chemical decomposition (disassociation) in dense Li2O2. The x-ray diffraction data of Li2O2, on the other hand, show no dramatic structural change but remain well within a P63/mmc structure to 63 GPa. Nevertheless, the Rietveld refinement indicates a subtle change in the structural order parameter z of the oxygen position O (13, 23, z) at around 35 GPa, which can be considered as a second-order, isostructural phase transition. The nearest oxygen-oxygen distance collapses from 1.56 Å at ambient condition to 1.48 Å at 63 GPa, resulting in a more ionic character of this layered crystal lattice, 3Li(+)+(LiO2)3 (3-). This structural change in turn advocates that Li2O2 decomposes to 2Li and O2, further augmented by the densification in specific molar volumes. PMID:27586935

  15. Nf=2 QCD chiral phase transition with Wilson fermions at zero and imaginary chemical potential

    NASA Astrophysics Data System (ADS)

    Philipsen, Owe; Pinke, Christopher

    2016-06-01

    The order of the thermal phase transition in the chiral limit of quantum chromodynamics (QCD) with two dynamical flavors of quarks is a long-standing issue and still not known in the continuum limit. Whether the transition is first or second order has important implications for the QCD phase diagram and the existence of a critical end point at finite densities. We follow a recently proposed approach to explicitly determine the region of first order chiral transitions at imaginary chemical potential, where it is large enough to be simulated, and extrapolate it to zero chemical potential with known critical exponents. Using unimproved Wilson fermions on coarse Nt=4 lattices, the first order region turns out to be so large that no extrapolation is necessary. The critical pion mass mπc≈560 MeV is by nearly a factor 10 larger than the corresponding one using staggered fermions. Our results are in line with investigations of three-flavor QCD using improved Wilson fermions and indicate that the systematic error on the two-flavor chiral transition is still of order 100%.

  16. One-Step Synthesis and Magnetic Phase Transformation of Ln-TM-B Alloy by Chemical Reduction.

    PubMed

    Kim, Chang Woo; Kim, Young Hwan; Cha, Hyun Gil; Lee, Don Keun; Kang, Young Soo

    2007-04-11

    Binary and ternary intermetallic alloy systems are of interest for a variety of academic and technological applications. Despite recent advances in synthesizing binary alloy, there are very few reports of ternary alloy related to lanthanide series. The purpose of this work is to contribute to ternary alloy systems such as lanthanide-transition metal-boron with a simple chemical method and analysis of its magnetic behavior. Ternary Nd-Fe-B amorphous alloy was successfully synthesized with borohydride. The magnetic behavior in the process of formation of ternary Nd-Fe-B alloy and Nd2Fe14B from amorphous phase alloy is reported. Compared with the synthesis of a transition metal, the existence of a lanthanide ion makes aggregates-like particles with a diameter of 2 nm possible in the formation of a nanosphere, which is a significantly important result in terms of acceleration of the reduction-diffusion reaction for the formation of ternary alloy. In the process of reduction and diffusion, the Nd phase is diffused into the Fe-based phase, and then the ternary Nd2Fe14B intermetallic compound is fabricated. PMID:17425319

  17. Improving selectivity in gas chromatography by using chemically modified multi-walled carbon nanotubes as stationary phase.

    PubMed

    Speltini, Andrea; Merli, Daniele; Dondi, Daniele; Paganini, Giorgio; Profumo, Antonella

    2012-05-01

    Amino-terminated alkyl MWCNTs (MWCNTs-R-NH(2)), synthesized by chemical modification of the nanotube skeleton by nucleophilic substitution with 2,2'-(ethylenedioxy)diethylamine, were successfully used as stationary phases for gas chromatographic separation of esters and chloroaromatics. The presence of alkyl chains with polar embedded groups made the functionalized MWCNTs (f-MWCNTs) a mixed-mode GC separation material able to interact in different ways with the analytes. Compared with non-functionalized MWCNTs (nf-MWCNTs), MWCNTs-R-NH(2) had higher selectivity, enhanced resolution, and optimum retention behaviour, and they were proved to perform better than the commercial stationary phase Porapak QS (PQS), claimed to be suitable for similar applications. The so-prepared stationary phase was used for analysis of a synthetic mixture containing different classes of analytes, viz. esters, ketones, alcohols, alkanes, and aromatic hydrocarbons, and finally used for investigation of similar real matrices. In particular, the constituents of a commercial paint thinner were determined by direct injection of the sample, with good reproducibility (inter-day precision RSDs from 5 to 19%). Two unknown samples of commercial white spirit were also analysed for determination of the aromatic hydrocarbon content, and their composition was profiled on the basis of the different compounds identified. PMID:22234403

  18. The effects of sulfate content on crystalline phase, microstructure, and chemical durability of zirconolite-barium borosilicate glass-ceramics

    NASA Astrophysics Data System (ADS)

    Wu, Lang; Wang, Xin; Li, Huidong; Teng, Yuancheng; Peng, Long

    2016-09-01

    The effects of sulfate content on structure and chemical durability of barium borosilicate glass-ceramics were studied. The results show that the glass-ceramics with 0-1.10 mol% SO3 possess mainly CaZrTi2O7-2M phase along with a small amount of CaZrTi2O7-3T and ZrO2 phases. The hexagonal CaZrTi2O7-3T crystals crystallize on the surface of glass-ceramics. For the samples with 1.24-1.55 mol% SO3, the main crystalline phases are CaTiSiO5 and CaZrTi2O7-2M in the bulk, while a separate sulfate layer containing Na2SO4 and BaSO4 is observed on the surface. X-ray fluorescence analysis indicates that about 2/3 of the SO3 originally added has been lost by volatility. The normalized mass loss (NLi) for Na, B, Ca elements remains almost unchanged (∼10-2 g/m2) after 7 days for the samples with 0-1.10 mol% SO3. The NLi for both Na and B increases gradually after 7 days when the SO3 content is 1.24 mol%.

  19. Device for high spatial resolution chemical analysis of a sample and method of high spatial resolution chemical analysis

    SciTech Connect

    Van Berkel, Gary J.

    2015-10-06

    A system and method for analyzing a chemical composition of a specimen are described. The system can include at least one pin; a sampling device configured to contact a liquid with a specimen on the at least one pin to form a testing solution; and a stepper mechanism configured to move the at least one pin and the sampling device relative to one another. The system can also include an analytical instrument for determining a chemical composition of the specimen from the testing solution. In particular, the systems and methods described herein enable chemical analysis of specimens, such as tissue, to be evaluated in a manner that the spatial-resolution is limited by the size of the pins used to obtain tissue samples, not the size of the sampling device used to solubilize the samples coupled to the pins.

  20. Quark-mass dependence of the three-flavor QCD phase diagram at zero and imaginary chemical potential: Model prediction

    SciTech Connect

    Sasaki, Takahiro; Sakai, Yuji; Yahiro, Masanobu; Kouno, Hiroaki

    2011-11-01

    We draw the three-flavor phase diagram as a function of light- and strange-quark masses for both zero and imaginary quark-number chemical potential, using the Polyakov-loop extended Nambu-Jona-Lasinio model with an effective four-quark vertex depending on the Polyakov loop. The model prediction is qualitatively consistent with 2+1 flavor lattice QCD prediction at zero chemical potential and with degenerate three-flavor lattice QCD prediction at imaginary chemical potential.

  1. Fast Atomic-Scale Chemical Imaging of Crystalline Materials and Dynamic Phase Transformations.

    PubMed

    Lu, Ping; Yuan, Ren Liang; Ihlefeld, Jon F; Spoerke, Erik David; Pan, Wei; Zuo, Jian Min

    2016-04-13

    Atomic-scale phenomena fundamentally influence materials form and function that makes the ability to locally probe and study these processes critical to advancing our understanding and development of materials. Atomic-scale chemical imaging by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) is a powerful approach to investigate solid crystal structures. Inefficient X-ray emission and collection, however, require long acquisition times (typically hundreds of seconds), making the technique incompatible with electron-beam sensitive materials and study of dynamic material phenomena. Here we describe an atomic-scale STEM-EDS chemical imaging technique that decreases the acquisition time to as little as one second, a reduction of more than 100 times. We demonstrate this new approach using LaAlO3 single crystal and study dynamic phase transformation in beam-sensitive Li[Li0.2Ni0.2Mn0.6]O2 (LNMO) lithium ion battery cathode material. By capturing a series of time-lapsed chemical maps, we show for the first time clear atomic-scale evidence of preferred Ni-mobility in LNMO transformation, revealing new kinetic mechanisms. These examples highlight the potential of this approach toward temporal, atomic-scale mapping of crystal structure and chemistry for investigating dynamic material phenomena. PMID:26943670

  2. Zebrafish developmental screening of the ToxCast™ Phase I chemical library.

    PubMed

    Padilla, S; Corum, D; Padnos, B; Hunter, D L; Beam, A; Houck, K A; Sipes, N; Kleinstreuer, N; Knudsen, T; Dix, D J; Reif, D M

    2012-04-01

    Zebrafish (Danio rerio) is an emerging toxicity screening model for both human health and ecology. As part of the Computational Toxicology Research Program of the U.S. EPA, the toxicity of the 309 ToxCast™ Phase I chemicals was assessed using a zebrafish screen for developmental toxicity. All exposures were by immersion from 6-8 h post fertilization (hpf) to 5 days post fertilization (dpf); nominal concentration range of 1 nM-80 μM. On 6 dpf larvae were assessed for death and overt structural defects. Results revealed that the majority (62%) of chemicals were toxic to the developing zebrafish; both toxicity incidence and potency was correlated with chemical class and hydrophobicity (logP); and inter-and intra-plate replicates showed good agreement. The zebrafish embryo screen, by providing an integrated model of the developing vertebrate, compliments the ToxCast assay portfolio and has the potential to provide information relative to overt and organismal toxicity. PMID:22182468

  3. In Situ Chemical Reduction of Aquifer Sediments: Enhancement of Reactive Iron Phases and TCE Dechlorination

    SciTech Connect

    Szecsody, Jim E.; Fruchter, Jonathan S.; Williams, Mark D.; Vermeul, Vince R.; Sklarew, Debbie S.

    2004-07-29

    In situ chemical reduction of aquifer sediments is currently being used for chromate and TCE remediation by forming a permeable reactive barrier. The chemical and physical processes that occur during abiotic reduction of natural sediments by sodium dithionite were investigated. In different aquifer sediments, 15 to 25% of Fe{sup III} -oxides were dissolved/reduced, which produces primarily adsorbed Fe{sup II}, and some siderite. The sediment reduction rate ({approx} 5h) was the chemically controlled (58 kJ/mole) reduction of a minor phase (<20%). It was necessary to maintain neutral to high pH to maintain reduction efficiency and prevent iron mobilization, as reduction generated H{sup +}. Sequential extractions on reduced sediment showed that adsorbed ferrous iron and iron oxides on the clay size fraction controlled TCE reactivity, and not structural ferrous iron in clay. The mass and rate of field-scale reduction of aquifer sediments were generally predicted with laboratory data using a single reduction reaction.

  4. Synthesis and Engineering Materials Properties of Fluid Phase Chemical Hydrogen Storage Materials for Automotive Applications

    SciTech Connect

    Choi, Young Joon; Westman, Matthew P.; Karkamkar, Abhijeet J.; Chun, Jaehun; Ronnebro, Ewa

    2015-09-01

    Among candidates for chemical hydrogen storage in PEM fuel cell automotive applications, ammonia borane (AB, NH3BH3) is considered to be one of the most promising materials due to its high practical hydrogen content of 14-16 wt%. This material is selected as a surrogate chemical for a hydrogen storage system. For easier transition to the existing infrastructure, a fluid phase hydrogen storage material is very attractive and thus, we investigated the engineering materials properties of AB in liquid carriers for a chemical hydrogen storage slurry system. Slurries composed of AB and high temperature liquids were prepared by mechanical milling and sonication in order to obtain stable and fluidic properties. Volumetric gas burette system was adopted to observe the kinetics of the H2 release reactions of the AB slurry and neat AB. Viscometry and microscopy were employed to further characterize slurries engineering properties. Using a tip-sonication method we have produced AB/silicone fluid slurries at solid loadings up to 40wt% (6.5wt% H2) with viscosities less than 500cP at 25°C.

  5. Altering the interfacial activation mechanism of a lipase by solid-phase selective chemical modification.

    PubMed

    López-Gallego, Fernando; Abian, Olga; Guisán, Jose Manuel

    2012-09-01

    This study presents a combined protein immobilization, directed mutagenesis, and site-selective chemical modification approach, which was used to create a hyperactivated semisynthetic variant of BTL2. Various alkane chains were tethered at three different positions in order to mimic the lipase interfacial activation exogenously triggered by detergents. Optimum results were obtained when a dodecane chain was introduced at position 320 by solid-phase site-selective chemical modification. The resulting semisynthetic variant showed a 2.5-fold higher activity than the wild-type nonmodified variant in aqueous conditions. Remarkably, this is the maximum hyperactivation ever observed for BTL2 in the presence of detergents such as Triton X-100. We present evidence to suggest that the endogenous dodecane chain hyperactivates the enzyme in a similar fashion as an exogenous detergent molecule. In this way, we also observe a faster irreversible enzyme inhibition and an altered detergent sensitivity profile promoted by the site-selective chemical modification. These findings are also supported by fluorescence studies, which reveal that the structural conformation changes of the semisynthetic variant are different to those of the wild type, an effect that is more pronounced in the presence of detergent. Finally, the optimal immobilized semisynthetic variant was successfully applied to the selective synthesis of oxiran-2-yl butyrate. Significantly, this biocatalyst is 12-fold more efficient than the immobilized wild-type enzyme, producing the S-enantiomer with higher enantiospecificity (ee = 92%). PMID:22876885

  6. Phase error analysis and compensation for phase shifting profilometry with projector defocusing.

    PubMed

    Zheng, Dongliang; Da, Feipeng; Kemao, Qian; Seah, Hock Soon

    2016-07-20

    Phase shifting profilometry (PSP) using binary fringe patterns with projector defocusing is promising for high-speed 3D shape measurement. To obtain a high-quality phase, the projector usually requires a high defocusing level, which leads to a drastic fall in fringe contrast. Due to its convenience and high speed, PSP using squared binary patterns with small phase shifting algorithms and slight defocusing is highly desirable. In this paper, the phase accuracies of the classical phase shifting algorithms are analyzed theoretically, and then compared using both simulation and experiment. We also adapt two algorithms for PSP using squared binary patterns, which include a Hilbert three-step PSP and a double three-step PSP. Both algorithms can increase phase accuracy, with the latter featuring additional invalid point detection. The adapted algorithms are also compared with the classical algorithms. Based on our analysis and comparison results, proper algorithm selection can be easily made according to the practical requirement. PMID:27463929

  7. Effect of dimethylamine on the gas phase sulfuric acid concentration measured by Chemical Ionization Mass Spectrometry

    PubMed Central

    Ehrhart, S.; Kürten, A.; Adamov, A.; Bianchi, F.; Breitenlechner, M.; Duplissy, J.; Franchin, A.; Dommen, J.; Donahue, N. M.; Dunne, E. M.; Flagan, R. C.; Hakala, J.; Hansel, A.; Keskinen, H.; Kim, J.; Jokinen, T.; Lehtipalo, K.; Leiminger, M.; Praplan, A.; Riccobono, F.; Rissanen, M. P.; Sarnela, N.; Schobesberger, S.; Simon, M.; Sipilä, M.; Smith, J. N.; Tomé, A.; Tröstl, J.; Tsagkogeorgas, G.; Vaattovaara, P.; Winkler, P. M.; Williamson, C.; Wimmer, D.; Baltensperger, U.; Kirkby, J.; Kulmala, M.; Petäjä, T.; Worsnop, D. R.; Curtius, J.

    2016-01-01

    Abstract Sulfuric acid is widely recognized as a very important substance driving atmospheric aerosol nucleation. Based on quantum chemical calculations it has been suggested that the quantitative detection of gas phase sulfuric acid (H2SO4) by use of Chemical Ionization Mass Spectrometry (CIMS) could be biased in the presence of gas phase amines such as dimethylamine (DMA). An experiment (CLOUD7 campaign) was set up at the CLOUD (Cosmics Leaving OUtdoor Droplets) chamber to investigate the quantitative detection of H2SO4 in the presence of dimethylamine by CIMS at atmospherically relevant concentrations. For the first time in the CLOUD experiment, the monomer sulfuric acid concentration was measured by a CIMS and by two CI‐APi‐TOF (Chemical Ionization‐Atmospheric Pressure interface‐Time Of Flight) mass spectrometers. In addition, neutral sulfuric acid clusters were measured with the CI‐APi‐TOFs. The CLOUD7 measurements show that in the presence of dimethylamine (<5 to 70 pptv) the sulfuric acid monomer measured by the CIMS represents only a fraction of the total H2SO4, contained in the monomer and the clusters that is available for particle growth. Although it was found that the addition of dimethylamine dramatically changes the H2SO4 cluster distribution compared to binary (H2SO4‐H2O) conditions, the CIMS detection efficiency does not seem to depend substantially on whether an individual H2SO4 monomer is clustered with a DMA molecule. The experimental observations are supported by numerical simulations based on A Self‐contained Atmospheric chemistry coDe coupled with a molecular process model (Sulfuric Acid Water NUCleation) operated in the kinetic limit. PMID:27610289

  8. Effect of dimethylamine on the gas phase sulfuric acid concentration measured by Chemical Ionization Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Rondo, L.; Ehrhart, S.; Kürten, A.; Adamov, A.; Bianchi, F.; Breitenlechner, M.; Duplissy, J.; Franchin, A.; Dommen, J.; Donahue, N. M.; Dunne, E. M.; Flagan, R. C.; Hakala, J.; Hansel, A.; Keskinen, H.; Kim, J.; Jokinen, T.; Lehtipalo, K.; Leiminger, M.; Praplan, A.; Riccobono, F.; Rissanen, M. P.; Sarnela, N.; Schobesberger, S.; Simon, M.; Sipilä, M.; Smith, J. N.; Tomé, A.; Tröstl, J.; Tsagkogeorgas, G.; Vaattovaara, P.; Winkler, P. M.; Williamson, C.; Wimmer, D.; Baltensperger, U.; Kirkby, J.; Kulmala, M.; Petäjä, T.; Worsnop, D. R.; Curtius, J.

    2016-03-01

    Sulfuric acid is widely recognized as a very important substance driving atmospheric aerosol nucleation. Based on quantum chemical calculations it has been suggested that the quantitative detection of gas phase sulfuric acid (H2SO4) by use of Chemical Ionization Mass Spectrometry (CIMS) could be biased in the presence of gas phase amines such as dimethylamine (DMA). An experiment (CLOUD7 campaign) was set up at the CLOUD (Cosmics Leaving OUtdoor Droplets) chamber to investigate the quantitative detection of H2SO4 in the presence of dimethylamine by CIMS at atmospherically relevant concentrations. For the first time in the CLOUD experiment, the monomer sulfuric acid concentration was measured by a CIMS and by two CI-APi-TOF (Chemical Ionization-Atmospheric Pressure interface-Time Of Flight) mass spectrometers. In addition, neutral sulfuric acid clusters were measured with the CI-APi-TOFs. The CLOUD7 measurements show that in the presence of dimethylamine (<5 to 70 pptv) the sulfuric acid monomer measured by the CIMS represents only a fraction of the total H2SO4, contained in the monomer and the clusters that is available for particle growth. Although it was found that the addition of dimethylamine dramatically changes the H2SO4 cluster distribution compared to binary (H2SO4-H2O) conditions, the CIMS detection efficiency does not seem to depend substantially on whether an individual H2SO4 monomer is clustered with a DMA molecule. The experimental observations are supported by numerical simulations based on A Self-contained Atmospheric chemistry coDe coupled with a molecular process model (Sulfuric Acid Water NUCleation) operated in the kinetic limit.

  9. Solving for three phase conductively isolated busbar voltages using phase component analysis

    SciTech Connect

    Anderson, D.M.; Wollenberg, B.F.

    1995-02-01

    Three phase busbar voltage solutions, derived from the Y-bus network model and unbalanced current injections, are used in a variety of three phase power system network analysis applications, such as Z-bus power flow and short circuit studies. When phase coordinate analysis is used to solve these problems, existing techniques can result in divide-by-zero errors. These errors occur when the network contains one or more islands conductively isolated from the ground. This paper combines the limit processes of calculus and linear circuit analysis to derive an algorithm which can perform a LDL factorization of the phase coordinate Y-bus model of such networks. This factorization can then be used to solve for voltages in islands conductively isolated from ground, yet energized through magnetic coupling to one or more islands with a ground reference.

  10. Analysis of the stochastic excitability in the flow chemical reactor

    SciTech Connect

    Bashkirtseva, Irina

    2015-11-30

    A dynamic model of the thermochemical process in the flow reactor is considered. We study an influence of the random disturbances on the stationary regime of this model. A phenomenon of noise-induced excitability is demonstrated. For the analysis of this phenomenon, a constructive technique based on the stochastic sensitivity functions and confidence domains is applied. It is shown how elaborated technique can be used for the probabilistic analysis of the generation of mixed-mode stochastic oscillations in the flow chemical reactor.

  11. Electrochemical approaches for chemical and biological analysis on Mars

    NASA Technical Reports Server (NTRS)

    Kounaves, Samuel P.

    2003-01-01

    Obtaining in situ chemical data from planetary bodies such as Mars or Europa can present significant challenges. The one analytical technique that has many of the requisite characteristics to meet such a challenge is electroanalysis. Described here are three electroanalytical devices designed for in situ geochemical and biological analysis on Mars. The Mars Environmental Compatibility Assessment (MECA) was built and flight qualified for the now cancelled NASA Mars 2001 Lander. Part of MECA consisted of four "cells" containing arrays of electrochemical based sensors for measuring the ionic species in soil samples. A next-generation MECA, the Robotic Chemical Analysis Laboratory (RCAL), uses a carousel-type system to allow for greater customization of analytical procedures. A second instrument, proposed as part of the 2007 CryoScout mission, consists of a flow-through inorganic chemical analyzer (MICA). CryoScout is a torpedo-like device designed for subsurface investigation of the stratigraphic climate record embedded in Mars' north polar cap. As the CryoScout melts its way through the ice cap, MICA will collect and analyze the meltwater for a variety of inorganics and chemical parameters. By analyzing the chemistry locked in the layers of dust, salt, and ice, geologists will be able to determine the recent history of climate, water, and atmosphere on Mars and link it to the past. Finally, electroanalysis shows its abilities in the detection of possible microorganism on Mars or elsewhere in the solar system. To identify an unknown microorganism, one that may not even use Earth-type biochemistry, requires a detection scheme which makes minimal assumptions and looks for the most general features. Recent work has demonstrated that the use of an array of electrochemical sensors which monitors the changes in a solution via electrical conductivity, pH, and ion selective electrodes, can be used to detect minute chemical perturbations caused by the growth of bacteria and

  12. Electrochemical approaches for chemical and biological analysis on Mars.

    PubMed

    Kounaves, Samuel P

    2003-02-17

    Obtaining in situ chemical data from planetary bodies such as Mars or Europa can present significant challenges. The one analytical technique that has many of the requisite characteristics to meet such a challenge is electroanalysis. Described here are three electroanalytical devices designed for in situ geochemical and biological analysis on Mars. The Mars Environmental Compatibility Assessment (MECA) was built and flight qualified for the now cancelled NASA Mars 2001 Lander. Part of MECA consisted of four "cells" containing arrays of electrochemical based sensors for measuring the ionic species in soil samples. A next-generation MECA, the Robotic Chemical Analysis Laboratory (RCAL), uses a carousel-type system to allow for greater customization of analytical procedures. A second instrument, proposed as part of the 2007 CryoScout mission, consists of a flow-through inorganic chemical analyzer (MICA). CryoScout is a torpedo-like device designed for subsurface investigation of the stratigraphic climate record embedded in Mars' north polar cap. As the CryoScout melts its way through the ice cap, MICA will collect and analyze the meltwater for a variety of inorganics and chemical parameters. By analyzing the chemistry locked in the layers of dust, salt, and ice, geologists will be able to determine the recent history of climate, water, and atmosphere on Mars and link it to the past. Finally, electroanalysis shows its abilities in the detection of possible microorganism on Mars or elsewhere in the solar system. To identify an unknown microorganism, one that may not even use Earth-type biochemistry, requires a detection scheme which makes minimal assumptions and looks for the most general features. Recent work has demonstrated that the use of an array of electrochemical sensors which monitors the changes in a solution via electrical conductivity, pH, and ion selective electrodes, can be used to detect minute chemical perturbations caused by the growth of bacteria and

  13. Phase analysis of plasma-sprayed zirconia-yttria coatings

    NASA Technical Reports Server (NTRS)

    Shankar, N. R.; Berndt, C. C.; Herman, H.

    1983-01-01

    Phase analysis of plasma-sprayed 8 wt pct-yttria-stabilized zirconia (YSZ) thermal barrier coatings and powders was carried out by X-ray diffraction. Step scanning was used for increased peak resolution. Plasma spraying of the YSZ powder into water or onto a steel substrate to form a coating reduced the cubic and monoclinic phases with a simultaneous increase in the tetragonal phase. Heat treatment of the coating at 1150 C for 10 h in an Ar atmosphere increased the amount of cubic and monoclinic phases. The implications of these transformations on coating performance and integrity are discussed.

  14. Application of Surface Chemical Analysis Tools for Characterization of Nanoparticles

    SciTech Connect

    Baer, Donald R.; Gaspar, Daniel J.; Nachimuthu, Ponnusamy; Techane, Sirnegeda D.; Castner, David G.

    2010-02-01

    The important role that surface chemical analysis methods can and should play in the characterization of nanoparticles is described. The types of information that can be obtained from analysis of nanoparticles using Auger electron spectroscopy (AES); X-ray photoelectron spectroscopy (XPS); time of flight secondary ion mass spectrometry (TOF-SIMS); low energy ion scattering (LEIS); and scanning probe microscopy (SPM), including scanning tunneling microscopy (STM) and atomic force microscopy (AFM), are briefly summarized. Examples describing the characterization of engineered nanoparticles are provided. Specific analysis considerations and issues associated with using surface analysis methods for the characterization of nanoparticles are discussed and summarized, along with the impact that shape instability, environmentally induced changes, deliberate and accidental coating, etc., have on nanoparticle properties.

  15. Application of Surface Chemical Analysis Tools for Characterization of Nanoparticles

    PubMed Central

    Baer, DR; Gaspar, DJ; Nachimuthu, P; Techane, SD; Castner, DG

    2010-01-01

    The important role that surface chemical analysis methods can and should play in the characterization of nanoparticles is described. The types of information that can be obtained from analysis of nanoparticles using Auger electron spectroscopy (AES); X-ray photoelectron spectroscopy (XPS); time of flight secondary ion mass spectrometry (TOF-SIMS); low energy ion scattering (LEIS); and scanning probe microscopy (SPM), including scanning tunneling microscopy (STM) and atomic force microscopy (AFM), are briefly summarized. Examples describing the characterization of engineered nanoparticles are provided. Specific analysis considerations and issues associated with using surface analysis methods for the characterization of nanoparticles are discussed and summarized, along with the impact that shape instability, environmentally induced changes, deliberate and accidental coating, etc., have on nanoparticle properties. PMID:20052578

  16. Developmental Effects of the ToxCast™ Phase I and Phase II Chemicals in Caenorhabditis elegans and Corresponding Responses in Zebrafish, Rats, and Rabbits

    PubMed Central

    Boyd, Windy A.; Smith, Marjolein V.; Co, Caroll A.; Pirone, Jason R.; Rice, Julie R.; Shockley, Keith R.; Freedman, Jonathan H.

    2015-01-01

    Background: Modern toxicology is shifting from an observational to a mechanistic science. As part of this shift, high-throughput toxicity assays are being developed using alternative, nonmammalian species to prioritize chemicals and develop prediction models of human toxicity. Methods: The nematode Caenorhabditis elegans (C. elegans) was used to screen the U.S. Environmental Protection Agency’s (EPA’s) ToxCast™ Phase I and Phase II libraries, which contain 292 and 676 chemicals, respectively, for chemicals leading to decreased larval development and growth. Chemical toxicity was evaluated using three parameters: a biologically defined effect size threshold, half-maximal activity concentration (AC50), and lowest effective concentration (LEC). Results: Across both the Phase I and Phase II libraries, 62% of the chemicals were classified as active ≤ 200 μM in the C. elegans assay. Chemical activities and potencies in C. elegans were compared with those from two zebrafish embryonic development toxicity studies and developmental toxicity data for rats and rabbits. Concordance of chemical activity was higher between C. elegans and one zebrafish assay across Phase I chemicals (79%) than with a second zebrafish assay (59%). Using C. elegans or zebrafish to predict rat or rabbit developmental toxicity resulted in balanced accuracies (the average value of the sensitivity and specificity for an assay) ranging from 45% to 53%, slightly lower than the concordance between rat and rabbit (58%). Conclusions: Here, we present an assay that quantitatively and reliably describes the effects of chemical toxicants on C. elegans growth and development. We found significant overlap in the activity of chemicals in the ToxCast™ libraries between C. elegans and zebrafish developmental screens. Incorporating C. elegans toxicological assays as part of a battery of in vitro and in vivo assays provides additional information for the development of models to predict a chemical

  17. Phase diagram of selectively cross-linked block copolymers shows chemically microstructured gel

    NASA Astrophysics Data System (ADS)

    von der Heydt, Alice; Zippelius, Annette

    2015-02-01

    We study analytically the intricate phase behavior of cross-linked AB diblock copolymer melts, which can undergo two main phase transitions due to quenched random constraints. Gelation, i.e., spatially random localisation of polymers forming a system-spanning cluster, is driven by increasing the number parameter μ of irreversible, type-selective cross-links between random pairs of A blocks. Self-assembly into a periodic pattern of A/B-rich microdomains (microphase separation) is controlled by the AB incompatibility χ inversely proportional to temperature. Our model aims to capture the system's essential microscopic features, including an ensemble of random networks that reflects spatial correlations at the instant of cross-linking. We identify suitable order parameters and derive a free-energy functional in the spirit of Landau theory that allows us to trace a phase diagram in the plane of μ and χ. Selective cross-links promote microphase separation at higher critical temperatures than in uncross-linked diblock copolymer melts. Microphase separation in the liquid state facilitates gelation, giving rise to a novel gel state whose chemical composition density mirrors the periodic AB pattern.

  18. Phase diagram of selectively cross-linked block copolymers shows chemically microstructured gel.

    PubMed

    von der Heydt, Alice; Zippelius, Annette

    2015-02-01

    We study analytically the intricate phase behavior of cross-linked AB diblock copolymer melts, which can undergo two main phase transitions due to quenched random constraints. Gelation, i.e., spatially random localisation of polymers forming a system-spanning cluster, is driven by increasing the number parameter μ of irreversible, type-selective cross-links between random pairs of A blocks. Self-assembly into a periodic pattern of A/B-rich microdomains (microphase separation) is controlled by the AB incompatibility χ inversely proportional to temperature. Our model aims to capture the system's essential microscopic features, including an ensemble of random networks that reflects spatial correlations at the instant of cross-linking. We identify suitable order parameters and derive a free-energy functional in the spirit of Landau theory that allows us to trace a phase diagram in the plane of μ and χ. Selective cross-links promote microphase separation at higher critical temperatures than in uncross-linked diblock copolymer melts. Microphase separation in the liquid state facilitates gelation, giving rise to a novel gel state whose chemical composition density mirrors the periodic AB pattern. PMID:25662662

  19. Research on the pattern of solid-liquid two-phase distribution in chemical process pump

    NASA Astrophysics Data System (ADS)

    Liu, Y.; Jiang, Y.; Han, Z. J.

    2012-11-01

    In order to explore the pattern of solid-liquid two-phase flow distribution in first stage of double-suction impeller and the double volute channel of the HD type petrol-chemical process pump, the flow field in double-suction impeller and double volute is simulated with the CFD software, by taking the Reynolds Averaged Navier Stokes equations as its governing equations, and the standard k-ε model for turbulence, derives the pattern of solid particle concentration distribution in the impeller and double volute channel under different initial particle concentrations and different particle diameters. The results show that in the double-suction impeller, solid phase distribution changes a lot along with the increase of initial particle concentration; the concentration near the back side is higher than the face side. Solid particles have the motion trend to the back side of blade in double-suction impeller along with the increase of particle diameters. In double volute channel, solid phase concentration distribution is uneven and solid particle concentration is relatively higher from section 1 to section 8. In the diffusion section, concentration is high in lateral side and low in medial side, the solid particles have the motion trend to the lateral side and the solid particle concentration is relatively higher.

  20. Microchip device for liquid phase analysis

    SciTech Connect

    Ramsey, j.m.

    2000-05-01

    The lab-on-a-chip concept has enabled miniature instruments to be developed that allow the rapid execution and automation of fluidic operations such as valving, separation, dilution, mixing, and flow splitting upon the proper application of a motive (driving) force. The integration of these simple operations to perform complete, multiple-step chemical assays is rapidly becoming a reality. Such compact, monolithic devices potentially enjoy advantages in speed, cost, automation, reagent consumption, and waste generation compared to existing laboratory-scale instruments. Initial reports of these microfluidic devices focused on combining various electrokinetically driven separation methods including microchip electrophoresis, gel electrophoresis, micellar electrokinetic chromatography (MEKC) and open channel electrochromatography (OCEC) with fluidic valving to introduce sample plugs into the separation channel. Other operations have quickly been integrated with the separations and fluidic valving on these microchips. For example, integrated devices with mixers/diluters for precolumn and postcolumn analyte derivatization, deoxyribonucleic acid (DNA) restriction digests, enzyme assays, and polymerase chain reaction (PCR) amplification have been added to the basic design. Integrated mixers that can perform solvent programming for both MEKC and OCEC have also been demonstrated. These examples are simple, yet powerful, demonstrations of the potential for lab-on-a-chip devices. In this report, three key areas for improved performance of these devices are described: on-chip calibration techniques, enhanced separative performance, and enhanced detection capabilities.

  1. Application of principal component analysis in phase-shifting photoelasticity.

    PubMed

    Quiroga, Juan A; Gómez-Pedrero, José A

    2016-03-21

    Principal component analysis phase shifting (PCA) is a useful tool for fringe pattern demodulation in phase shifting interferometry. The PCA has no restrictions on background intensity or fringe modulation, and it is a self-calibrating phase sampling algorithm (PSA). Moreover, the technique is well suited for analyzing arbitrary sets of phase-shifted interferograms due to its low computational cost. In this work, we have adapted the standard phase shifting algorithm based on the PCA to the particular case of photoelastic fringe patterns. Compared with conventional PSAs used in photoelasticity, the PCA method does not need calibrated phase steps and, given that it can deal with an arbitrary number of images, it presents good noise rejection properties, even for complicated cases such as low order isochromatic photoelastic patterns. PMID:27136792

  2. A novel inlet system for online chemical analysis of semi-volatile submicron particulate matter

    NASA Astrophysics Data System (ADS)

    Eichler, P.; Müller, M.; D'Anna, B.; Wisthaler, A.

    2015-03-01

    We herein present a novel modular inlet system designed to be coupled to low-pressure gas analyzers for online chemical characterization of semi-volatile submicron particles. The "chemical analysis of aerosol online" (CHARON) inlet consists of a gas-phase denuder for stripping off gas-phase analytes, an aerodynamic lens for particle collimation combined with an inertial sampler for the particle-enriched flow and a thermodesorption unit for particle volatilization prior to chemical analysis. The denuder was measured to remove gas-phase organics with an efficiency > 99.999% and to transmit particles in the 100-750 nm size range with a 75-90% efficiency. The measured average particle enrichment factor in the subsampling flow from the aerodynamic lens was 25.6, which is a factor of 3 lower than the calculated theoretical optimum. We coupled the CHARON inlet to a proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS) which quantitatively detects most organic analytes and ammonia. The combined CHARON-PTR-ToF-MS setup is thus capable of measuring both the organic and the ammonium fraction in submicron particles in real time. Individual organic compounds can be detected down to levels of 10-20 ng m-3. Two proof-of-principle studies were carried out for demonstrating the analytical power of this new instrumental setup: (i) oxygenated organics and their partitioning between the gas and the particulate phase were observed from the reaction of limonene with ozone and (ii) nicotine was measured in cigarette smoke particles demonstrating that selected organic target compounds can be detected in submicron particles in real time.

  3. Analysis of quantitative phase detection based on optical information processing

    NASA Astrophysics Data System (ADS)

    Tao, Wang; Tu, Jiang-Chen; Chun, Kuang-Tao; Yu, Han-Wang; Xin, Du

    2009-07-01

    Phase object exists widely in nature, such as biological cells, optical components, atmospheric flow field and so on. The phase detection of objects has great significance in the basic research, nondestructive testing, aerospace, military weapons and other areas. The usual methods of phase object detection include interference method, grating method, schlieren method, and phase-contrast method etc. These methods have their own advantages, but they also have some disadvantages on detecting precision, environmental requirements, cost, detection rate, detection range, detection linearity in various applications, even the most sophisticated method-phase contrast method mainly used in microscopic structure, lacks quantitative analysis of the size of the phase of the object and the relationship between the image contrast and the optical system. In this paper, various phase detection means and the characteristics of different applications are analyzed based on the optical information processing, and a phase detection system based on optical filtering is formed. Firstly the frequency spectrum of the phase object is achieved by Fourier transform lens in the system, then the frequency spectrum is changed reasonably by the filter, at last the image which can represent the phase distribution through light intensity is achieved by the inverse Fourier transform. The advantages and disadvantages of the common used filters such as 1/4 wavelength phase filter, high-pass filter and edge filter are analyzed, and their phase resolution is analyzed in the same optical information processing system, and the factors impacting phase resolution are pointed out. The paper draws a conclusion that there exists an optimal filter which makes the detect accuracy best for any application. At last, we discussed how to design an optimal filter through which the ability of the phase testing of optical information processing system can be improved most.

  4. Kojak: Efficient analysis of chemically cross-linked protein complexes

    PubMed Central

    Hoopmann, Michael R.; Zelter, Alex; Johnson, Richard S.; Riffle, Michael; MacCoss, Michael J.; Davis, Trisha N.; Moritz, Robert L.

    2015-01-01

    Protein chemical cross-linking and mass spectrometry enable the analysis of protein-protein interactions and protein topologies, however complicated cross-linked peptide spectra require specialized algorithms to identify interacting sites. The Kojak cross-linking software application is a new, efficient approach to identify cross-linked peptides, enabling large-scale analysis of protein-protein interactions by chemical cross-linking techniques. The algorithm integrates spectral processing and scoring schemes adopted from traditional database search algorithms, and can identify cross-linked peptides using many different chemical cross-linkers, with or without heavy isotope labels. Kojak was used to analyze both novel and existing datasets, and was compared with existing cross-linking algorithms. The algorithm provided increased cross-link identifications over existing algorithms, and equally importantly, the results in a fraction of computational time. The Kojak algorithm is open-source, cross-platform, and freely available. This software provides both existing and new cross-linking researchers alike an effective way to derive additional cross-link identifications from new or existing datasets. For new users, it provides a simple analytical resource resulting in more cross-link identifications than other methods. PMID:25812159

  5. Chemical analysis of Panax quinquefolius (North American ginseng): A review.

    PubMed

    Wang, Yaping; Choi, Hyung-Kyoon; Brinckmann, Josef A; Jiang, Xue; Huang, Linfang

    2015-12-24

    Panax quinquefolius (PQ) is one of the best-selling natural health products due to its proposed beneficial anti-aging, anti-cancer, anti-stress, anti-fatigue, and anxiolytic effects. In recent years, the quality of PQ has received considerable attention. Sensitive and accurate methods for qualitative and quantitative analyses of chemical constituents are necessary for the comprehensive quality control to ensure the safety and efficacy of PQ. This article reviews recent progress in the chemical analysis of PQ and its preparations. Numerous analytical techniques, including spectroscopy, thin-layer chromatography (TLC), gas chromatography (GC), high-performance liquid chromatography (HPLC), liquid chromatography/mass spectrometry (LC/MS), high-speed centrifugal partition chromatography (HSCPC), high-performance counter-current chromatography (HPCCC), nuclear magnetic resonance spectroscopy (NMR), and immunoassay, are described. Among these techniques, HPLC coupled with mass spectrometry (MS) is the most promising method for quality control. The challenges encountered in the chemical analysis of PQ are also briefly discussed, and the remaining questions regarding the quality control of PQ that require further investigation are highlighted. PMID:26643719

  6. VHH antibodies: emerging reagents for the analysis of environmental chemicals.

    PubMed

    Bever, Candace S; Dong, Jie-Xian; Vasylieva, Natalia; Barnych, Bogdan; Cui, Yongliang; Xu, Zhen-Lin; Hammock, Bruce D; Gee, Shirley J

    2016-09-01

    A VHH antibody (or nanobody) is the antigen binding fragment of heavy chain only antibodies. Discovered nearly 25 years ago, they have been investigated for their use in clinical therapeutics and immunodiagnostics, and more recently for environmental monitoring applications. A new and valuable immunoreagent for the analysis of small molecular weight environmental chemicals, VHH will overcome many pitfalls encountered with conventional reagents. In the work so far, VHH antibodies often perform comparably to conventional antibodies for small molecule analysis, are amenable to numerous genetic engineering techniques, and show ease of adaption to other immunodiagnostic platforms for use in environmental monitoring. Recent reviews cover the structure and production of VHH antibodies as well as their use in clinical settings. However, no report focuses on the use of these VHH antibodies to detect small environmental chemicals (MW < 1500 Da). This review article summarizes the efforts made to produce VHHs to various environmental targets, compares the VHH-based assays with conventional antibody assays, and discusses the advantages and limitations in developing these new antibody reagents particularly to small molecule targets. Graphical Abstract Overview of the production of VHHs to small environmental chemicals and highlights of the utility of these new emerging reagents. PMID:27209591

  7. Tip enhanced Raman scattering: plasmonic enhancements for nanoscale chemical analysis

    NASA Astrophysics Data System (ADS)

    Schultz, Zachary D.; Marr, James M.; Wang, Hao

    2014-04-01

    Tip enhanced Raman scattering (TERS) is an emerging technique that uses a metalized scanning probe microscope tip to spatially localize electric fields that enhances Raman scattering enabling chemical imaging on nanometer dimensions. Arising from the same principles as surface enhanced Raman scattering (SERS), TERS offers unique advantages associated with controling the size, shape, and location of the enhancing nanostructure. In this article we discuss the correlations between current understanding of SERS and how this relates to TERS, as well as how TERS provides new understanding and insights. The relationship between plasmon resonances and Raman enhancements is emphasized as the key to obtaining optimal TERS results. Applications of TERS, including chemical analysis of carbon nanotubes, organic molecules, inorganic crystals, nucleic acids, proteins, cells and organisms, are used to illustrate the information that can be gained. Under ideal conditions TERS is capable of single molecule sensitivity and sub-nanometer spatial resolution. The ability to control plasmonic enhancements for chemical analysis suggests new experiments and opportunities to understand molecular composition and interactions on the nanoscale.

  8. Numerical Analysis of Robust Phase Estimation

    NASA Astrophysics Data System (ADS)

    Rudinger, Kenneth; Kimmel, Shelby

    Robust phase estimation (RPE) is a new technique for estimating rotation angles and axes of single-qubit operations, steps necessary for developing useful quantum gates [arXiv:1502.02677]. As RPE only diagnoses a few parameters of a set of gate operations while at the same time achieving Heisenberg scaling, it requires relatively few resources compared to traditional tomographic procedures. In this talk, we present numerical simulations of RPE that show both Heisenberg scaling and robustness against state preparation and measurement errors, while also demonstrating numerical bounds on the procedure's efficacy. We additionally compare RPE to gate set tomography (GST), another Heisenberg-limited tomographic procedure. While GST provides a full gate set description, it is more resource-intensive than RPE, leading to potential tradeoffs between the procedures. We explore these tradeoffs and numerically establish criteria to guide experimentalists in deciding when to use RPE or GST to characterize their gate sets.Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  9. Combined Micro-chemical and Micro-structural Analysis of New Minerals Representing Extreme Conditions

    NASA Astrophysics Data System (ADS)

    Ma, C.; Tschauner, O. D.

    2015-12-01

    Recent improvements in micro-chemical analysis in combination with novel tools for micrometer-scale structural analysis of minerals from synchrotron X-ray diffraction open a pathway towards studies of mineral paragenesis that were previously not or barely accessible. Often mineral assemblies that represent extreme conditions also pose extreme challenges to analysis: very small size scale, complex matrix, minor amounts of material. Examples of such extreme, but also quite relevant environments are: a) High pressure shock-metamorphic minerals in meteorites and terrestrial impact sites, b) inclusions in diamonds from the deep mantle, c) ultrarefractory phases in Ca-Al-inlcusions from the solar nebula, d) presolar condensates. We show how a combination of synchrotron-based structural and semi-quantitative chemical techniques, with electron-microscopy based high-resolution imaging and fully quantitative chemical analysis and qualitative structural identification establish a powerful tool for discovery and characterization of important and interesting new minerals on micron- to submicron size scale.

  10. CRYOCHEM, Thermodynamic Model for Cryogenic Chemical Systems: Solid-Vapor and Solid-Liquid-Vapor Phase Equilibria Toward Applications on Titan and Pluto

    NASA Astrophysics Data System (ADS)

    Tan, S. P.; Kargel, J. S.; Adidharma, H.; Marion, G. M.

    2014-12-01

    Until in-situ measurements can be made regularly on extraterrestrial bodies, thermodynamic models are the only tools to investigate the properties and behavior of chemical systems on those bodies. The resulting findings are often critical in describing physicochemical processes in the atmosphere, surface, and subsurface in planetary geochemistry and climate studies. The extremely cold conditions on Triton, Pluto and other Kuiper Belt Objects, and Titan introduce huge non-ideality that prevents conventional models from performing adequately. At such conditions, atmospheres as a whole—not components individually—are subject to phase equilibria with their equilibrium solid phases or liquid phases or both. A molecular-based thermodynamic model for cryogenic chemical systems, referred to as CRYOCHEM, the development of which is still in progress, was shown to reproduce the vertical composition profile of Titan's atmospheric methane measured by the Huygens probe (Tan et al., Icarus 2013, 222, 53). Recently, the model was also used to describe Titan's global circulation where the calculated composition of liquid in Ligeia Mare is consistent with the bathymetry and microwave absorption analysis of T91 Cassini fly-by data (Tan et al., 2014, submitted). Its capability to deal with equilibria involving solid phases has also been demonstrated (Tan et al., Fluid Phase Equilib. 2013, 360, 320). With all those previous works done, our attention is now shifting to the lower temperatures in Titan's tropopause and on Pluto's surface, where much technical development remains for CRYOCHEM to assure adequate performance at low temperatures. In these conditions, solid-vapor equilibrium (SVE) is the dominant phase behavior that determines the composition of the atmosphere and the existing ices. Another potential application is for the subsurface phase equilibrium, which also involves liquid, thus three-phase equilibrium: solid-liquid-vapor (SLV). This presentation will discuss the

  11. Secondary organic aerosol (trans)formation through aqueous phase guaiacol photonitration: chemical characterization of the products

    NASA Astrophysics Data System (ADS)

    Grgić, Irena; Kitanovski, Zoran; Kroflič, Ana; Čusak, Alen

    2014-05-01

    One of the largest primary sources of organic aerosol in the atmosphere is biomass burning (BB) (Laskin et al. 2009); in Europe its contribution to annual mean of PM10 is between 3 and 14 % (Maenhaut et al. 2012). During the process of wood burning many different products are formed via thermal degradation of wood lignin. Hardwood burning produces mainly syringol (2,6-dimetoxyphenol) derivatives, while softwood burning exclusively guaiacol (2-methoxyphenol) and its derivatives. Taking into account physical properties of methoxyphenols only, their concentrations in atmospheric waters might be underestimated. So, their aqueous phase reactions can be an additional source of SOA, especially in regions under significant influence of wood combustion. An important class of compounds formed during physical and chemical aging of the primary BBA in the atmosphere is nitrocatechols, known as strong absorbers of UV and Vis light (Claeys et al. 2012). Very recently, methyl-nitrocatechols were proposed as suitable markers for highly oxidized secondary BBA (Iinuma et al. 2010, Kitanovski et al. 2012). In the present work, the formation of SOA through aqueous phase photooxidation and nitration of guaiacol was examined. The key objective was to chemically characterize the main low-volatility products and further to check their possible presence in the urban atmospheric aerosols. The aqueous phase reactions were performed in a thermostated reactor under simulated sunlight in the presence of H2O2 and nitrite. Guaiacol reaction products were first concentrated by solid-phase extraction (SPE) and then subjected to semi-preparative liquid chromatography.The main product compounds were fractionated and isolated as pure solids and their structure was further elucidated by using nuclear magnetic resonance spectroscopy (1H, 13C and 2D NMR) and direct infusion negative ion electro-spray ionization tandem mass spectrometry (( )ESI-MS/MS). The main photonitration products of guaiacol (4

  12. ISS Expeditions 16 & 17: Chemical Analysis Results for Potable Water

    NASA Technical Reports Server (NTRS)

    Straub, John E., II; Plumlee, Debrah K.; Schultz, John R.

    2009-01-01

    During the twelve month span of Expeditions 16 and 17 beginning October of 2007, the chemical quality of the potable water onboard the International Space Station (ISS) was verified safe for crew consumption through the return and chemical analysis of water samples by the Water and Food Analytical Laboratory (WAFAL) at Johnson Space Center (JSC). Reclaimed cabin humidity condensate and Russian ground-supplied water were the principle sources of potable water and for the first time, European groundsupplied water was also available. Although water was transferred from Shuttle to ISS during Expeditions 16 and 17, no Shuttle potable water was consumed during this timeframe. A total of 12 potable water samples were collected using U.S. hardware during Expeditions 16 and 17 and returned on Shuttle flights 1E (STS122), 1JA (STS123), and 1J (STS124). The average sample volume was sufficient for complete chemical characterization to be performed. The results of JSC chemical analyses of these potable water samples are presented in this paper. The WAFAL also received potable water samples for analysis from the Russian side collected inflight with Russian hardware, as well as preflight samples of Rodnik potable water delivered to ISS on Russian Progress vehicles 28 to 30. Analytical results for these additional potable water samples are also reported and discussed herein. Although the potable water supplies available during Expeditions 16 and 17 were judged safe for crew consumption, a recent trending of elevated silver levels in the SVOZV water is a concern for longterm consumption and efforts are being made to lower these levels.

  13. The Northwest Infrared (NWIR) gas-phase spectral database of industrial and environmental chemicals: Recent updates

    SciTech Connect

    Brauer, Carolyn S.; Johnson, Timothy J.; Blake, Thomas A.; Sharpe, Steven W.; Sams, Robert L.; Tonkyn, Russell G.

    2014-05-22

    With continuing improvements in both standoff- and point-sensing techniques, there is an ongoing need for high-quality infrared spectral databases. The Northwest Infrared Database (NWIR) contains quantitative, gas-phase infrared spectra of nearly 500 pure chemical species that can be used for a variety of applications such as atmospheric monitoring, biomass burning studies, etc. The data, recorded at 0.1 cm-1 resolution, are pressure broadened to one atmosphere (N2) in order to mimic atmospheric conditions. Each spectrum is a composite composed of multiple individual measurements. Recent updates to the database include over 60 molecules that are known or suspected biomass-burning effluents. Examples from this set of measurements will be presented and experimental details will be discussed in the context of the utility of NWIR for environmental applications.

  14. The chemically driven phase transformation in a memristive abacus capable of calculating decimal fractions

    PubMed Central

    Xu, Hanni; Xia, Yidong; Yin, Kuibo; Lu, Jianxin; Yin, Qiaonan; Yin, Jiang; Sun, Litao; Liu, Zhiguo

    2013-01-01

    The accurate calculation of decimal fractions is still a challenge for the binary-coded computations that rely on von Neumann paradigm. Here, we report a kind of memristive abacus based on synaptic Ag-Ge-Se device, in which the memristive long-term potentiation and depression are caused by a chemically driven phase transformation. The growth and the rupture of conductive Ag2Se dendrites are confirmed via in situ transmission electron microscopy. By detecting the change in memristive synaptic weight, the quantity of input signals applied onto the device can be “counted”. This makes it possible to achieve the functions of abacus that is basically a counting frame. We demonstrate through experimental studies that this kind of memristive abacus can calculate decimal fractions in the light of the abacus algorithms. This approach opens up a new route to do decimal arithmetic in memristive devices without encoding binary-coded decimal. PMID:23390580

  15. Liquid phase chemical synthesis of Co-S microspheres with novel structure and their electrochemical properties

    NASA Astrophysics Data System (ADS)

    Song, Dawei; Wang, Qinghong; Wang, Yaping; Wang, Yijing; Han, Yan; Li, Li; Liu, Guang; Jiao, Lifang; Yuan, Huatang

    Two kinds of different Co-S microspheres with novel structure are synthesized by liquid phase chemical method (hydrothermal method and solvothermal method), and their formation mechanisms are also constructed. The electrochemical properties as negative electrode for alkaline secondary batteries are first performed using LAND battery test instrument. Co-S nest-like spheres electrode displays high reversible discharge capacity of 250 mAh g -1 and excellent cycle stability at current density 200 mA g -1. The discharge curve and CV curve confirm that the reaction occurring on Co-S alloy electrode is a reversible redox reaction of Co. The higher specific surface areas of Co-S nest-like spheres may be responsible for the higher discharge capacity.

  16. Influence of Filler Metals in Welding Wires on the Phase and Chemical Composition of Weld Metal

    NASA Astrophysics Data System (ADS)

    Kozyrev, N. A.; Osetkovskiy, I. V.; Kozyreva, O. A.; Zernin, E. A.; Kartsev, D. S.

    2016-04-01

    The influence of filler metals used in welding wires on the phase and chemical composition of the metal, which is surfaced to mining equipment exposed to abrasive wear, has been investigated. Under a laboratory environment, samples of Mo-V-B and Cr-Mn-Mo-V wires were made. The performed experiments have revealed that fillers of the Cr-Mn-Mo-V system used in powder wire show better wear resistance of the weld metal than that of the Mn-Mo-V-B system; the absence of boron, which promotes grain refinement in the Mn-Mo-V-B system, significantly reduces wear resistance; the Mn-Mo-V-B weld metal has a finer structure than the Cr-Mn-Mo-V weld metal.

  17. The Northwest Infrared (NWIR) gas-phase spectral database of industrial and environmental chemicals: recent updates

    NASA Astrophysics Data System (ADS)

    Brauer, Carolyn S.; Johnson, Timothy J.; Blake, Thomas A.; Sharpe, Steven W.; Sams, Robert L.; Tonkyn, Russell G.

    2014-05-01

    With continuing improvements in both standoff- and point-sensing techniques, there is an ongoing need for high-quality infrared spectral databases. The Northwest Infrared Database (NWIR) contains quantitative, gas-phase infrared spectra of nearly 500 pure chemical species that can be used for a variety of applications such as atmospheric monitoring, biomass burning studies, etc. The data, recorded at 0.1 cm-1 resolution, are pressure broadened to one atmosphere (N2). Each spectrum is a composite composed of multiple individual measurements. Recent updates to the database include over 60 molecules that are known or suspected biomass-burning effluents. Examples from this set of measurements will be presented and experimental details will be discussed in the context of the utility of NWIR for environmental applications.

  18. Chimera and phase-cluster states in populations of coupled chemical oscillators

    NASA Astrophysics Data System (ADS)

    Tinsley, Mark R.; Nkomo, Simbarashe; Showalter, Kenneth

    2012-09-01

    Populations of coupled oscillators may exhibit two coexisting subpopulations, one with synchronized oscillations and the other with unsynchronized oscillations, even though all of the oscillators are coupled to each other in an equivalent manner. This phenomenon, discovered about ten years ago in theoretical studies, was then further characterized and named the chimera state after the Greek mythological creature made up of different animals. The highly counterintuitive coexistence of coherent and incoherent oscillations in populations of identical oscillators, each with an equivalent coupling structure, inspired great interest and a flurry of theoretical activity. Here we report on experimental studies of chimera states and their relation to other synchronization states in populations of coupled chemical oscillators. Our experiments with coupled Belousov-Zhabotinsky oscillators and corresponding simulations reveal chimera behaviour that differs significantly from the behaviour found in theoretical studies of phase-oscillator models.

  19. Accurate analysis of EBSD data for phase identification

    NASA Astrophysics Data System (ADS)

    Palizdar, Y.; Cochrane, R. C.; Brydson, R.; Leary, R.; Scott, A. J.

    2010-07-01

    This paper aims to investigate the reliability of software default settings in the analysis of EBSD results. To study the effect of software settings on the EBSD results, the presence of different phases in high Al steel has been investigated by EBSD. The results show the importance of appropriate automated analysis parameters for valid and reliable phase discrimination. Specifically, the importance of the minimum number of indexed bands and the maximum solution error have been investigated with values of 7-9 and 1.0-1.5° respectively, found to be needed for accurate analysis.

  20. Three-dimensional imaging of chemical phase transformations at the nanoscale with full-field transmission X-ray microscopy.

    PubMed

    Meirer, Florian; Cabana, Jordi; Liu, Yijin; Mehta, Apurva; Andrews, Joy C; Pianetta, Piero

    2011-09-01

    The ability to probe morphology and phase distribution in complex systems at multiple length scales unravels the interplay of nano- and micrometer-scale factors at the origin of macroscopic behavior. While different electron- and X-ray-based imaging techniques can be combined with spectroscopy at high resolutions, owing to experimental time limitations the resulting fields of view are too small to be representative of a composite sample. Here a new X-ray imaging set-up is proposed, combining full-field transmission X-ray microscopy (TXM) with X-ray absorption near-edge structure (XANES) spectroscopy to follow two-dimensional and three-dimensional morphological and chemical changes in large volumes at high resolution (tens of nanometers). TXM XANES imaging offers chemical speciation at the nanoscale in thick samples (>20 µm) with minimal preparation requirements. Further, its high throughput allows the analysis of large areas (up to millimeters) in minutes to a few hours. Proof of concept is provided using battery electrodes, although its versatility will lead to impact in a number of diverse research fields. PMID:21862859

  1. Three-dimensional imaging of chemical phase transformations at the nanoscale with full-field transmission X-ray microscopy

    PubMed Central

    Meirer, Florian; Cabana, Jordi; Liu, Yijin; Mehta, Apurva; Andrews, Joy C.; Pianetta, Piero

    2011-01-01

    The ability to probe morphology and phase distribution in complex systems at multiple length scales unravels the interplay of nano- and micrometer-scale factors at the origin of macroscopic behavior. While different electron- and X-ray-based imaging techniques can be combined with spectroscopy at high resolutions, owing to experimental time limitations the resulting fields of view are too small to be representative of a composite sample. Here a new X-ray imaging set-up is proposed, combining full-field transmission X-ray microscopy (TXM) with X-ray absorption near-edge structure (XANES) spectroscopy to follow two-dimensional and three-dimensional morphological and chemical changes in large volumes at high resolution (tens of nanometers). TXM XANES imaging offers chemical speciation at the nanoscale in thick samples (>20 µm) with minimal preparation requirements. Further, its high throughput allows the analysis of large areas (up to millimeters) in minutes to a few hours. Proof of concept is provided using battery electrodes, although its versatility will lead to impact in a number of diverse research fields. PMID:21862859

  2. Modeling reaction histories to study chemical pathways in condensed phase detonation

    NASA Astrophysics Data System (ADS)

    Scott Stewart, D.; Hernández, Alberto; Lee, Kibaek

    2016-03-01

    The estimation of pressure and temperature histories, which are required to understand chemical pathways in condensed phase explosives during detonation, is discussed. We argue that estimates made from continuum models, calibrated by macroscopic experiments, are essential to inform modern, atomistic-based reactive chemistry simulations at detonation pressures and temperatures. We present easy to implement methods for general equation of state and arbitrarily complex chemical reaction schemes that can be used to compute reactive flow histories for the constant volume, the energy process, and the expansion process on the Rayleigh line of a steady Chapman-Jouguet detonation. A brief review of state-of-the-art of two-component reactive flow models is given that highlights the Ignition and Growth model of Lee and Tarver [Phys. Fluids 23, 2362 (1980)] and the Wide-Ranging Equation of State model of Wescott, Stewart, and Davis [J. Appl. Phys. 98, 053514 (2005)]. We discuss evidence from experiments and reactive molecular dynamic simulations that motivate models that have several components, instead of the two that have traditionally been used to describe the results of macroscopic detonation experiments. We present simplified examples of a formulation for a hypothetical explosive that uses simple (ideal) equation of state forms and detailed comparisons. Then, we estimate pathways computed from two-component models of real explosive materials that have been calibrated with macroscopic experiments.

  3. Vapor Phase Alkyne Coating of Pharmaceutical Excipients: Discrimination Enhancement of Raman Chemical Imaging for Tablets.

    PubMed

    Yamashita, Mayumi; Sasaki, Hiroaki; Moriyama, Kei

    2015-12-01

    Raman chemical imaging has become a powerful analytical tool to investigate the crystallographic characteristics of pharmaceutical ingredients in tablet. However, it is often difficult to discriminate some pharmaceutical excipients from each other by Raman spectrum because of broad and overlapping signals, limiting their detailed assessments. To overcome this difficulty, we developed a vapor phase coating method of excipients by an alkyne, which exhibits a distinctive Raman signal in the range of 2100-2300 cm(-1) . We found that the combination of two volatile reagents, propargyl bromide and triethylamine, formed a thin and nonvolatile coating on the excipient and observed the Raman signal of the alkyne at the surface. We prepared alkyne-coated cellulose by this method and formed a tablet. The Raman chemical imaging of the tablet cross-section using the alkyne peak area intensity of 2120 cm(-1) as the index showed a much clearer particle image of cellulose than using the peak area intensity of 1370 cm(-1) , which originated from the cellulose itself. Our method provides an innovative technique to analyze the solid-state characteristics of pharmaceutical excipients in tablets. PMID:26343262

  4. Understanding the solid phase chemical fractionation of uranium in soil and effect of ageing.

    PubMed

    Rout, Sabyasachi; Kumar, Ajay; Ravi, P M; Tripathi, R M

    2016-11-01

    The aim of the present work is to understand the solid phase chemical fractionation of Uranium (U) in soil and the mechanism involved. This study integrated batch experiments of U(VI) adsorption to soil, study of U in different soil fractions, ageing impact on fractionation of U and spectroscopic investigation of adsorbed U(VI) using X-ray Photoelectron Spectroscopy (XPS). For the study three soils, pedogenically different (S1: Igneous, S2: Sedimentary and S3: Metamorphic) were amended with U(VI) and chemical fractionation of U was studied by sequential extraction after an interval of one month and 12 months. It was found that there occurs a significant rearrangement of U in different fractions with ageing and no correlation was observed between the U content in different fractions and the adsorbents of respective fractions such as soil organic matter (SOM), Fe/Mn oxides (hydroxides) carbonates, soil cation exchange capacity (CEC). XPS study revealed that surface enrichment of U mainly governed by the carbonate minerals and SOM, whereas bulk concentration was controlled by the oxides (hydroxides) of Si and Al. Occlusion of U-Fe-oxides (hydroxides) on silica was identified as an important mechanism for bulk enrichment (Increase in residual fraction) and depletion of U concentration in reducible fraction. PMID:27322903

  5. Two-phase flow measurement by chemical tracer technique for Uenotai geothermal field in Japan

    SciTech Connect

    Sato, Tatsuya; Osato, Kazumi; Hirtz, P.

    1996-12-31

    A tracer flow-test (TFT) survey of three production wells was performed in February, 1996, for Akita Geothermal Energy Co., Ltd. (AGECO) at the Uenotai geothermal field in the Akita prefecture of northern Honshu, Japan. The survey was conducted as a demonstration test of the chemical tracer method for two-phase flow measurement. Although the tracer method has been in commercial use for about 4 years this was the first time the technique had been applied on wells with mixing runs of less than 12 meters. The tracers were injected through the wing valve on the side of the wellheads to maximize the tracer dispersion through the 9 meters of pipeline available before sample collection. The three wells tested had steam fractions at the wellhead of 38 to 99.4 % by weight and total flow rates of 31.5 to 51.5 tons/hr. Based on the test results the chemical tracer method is considered accurate under the conditions experienced at the Uenotai geothermal field and has been adopted for routine flow rate and enthalpy monitoring.

  6. Multi-phased screen for the evaluation of topical skin protectants against various chemicals

    SciTech Connect

    Snider, T.H.; Hobson, D.W.

    1993-05-13

    A multi-phased screen involving both in vivo and in vitro tests was used to evaluate the efficacy of 108 topical skin protectants (TSPs) against dermal exposure to sulfur mustard (HD), pinacolyl methylphosphonofluoridate (soman or GD), thickened soman (TGD), and 0-ethyl S-(2-diisopropylaminoethyl) methylphosphonothioate (VX). Assessment of TSPs in vivo involved the application of chemical agents onto a 0.1 mm thickness of TSP spread on the dorsa of rabbits. For the nerve agents GD, TGD, and VX, acetylcholinesterase (AChE) inhibition in lysed red blood cells sampled periodically to 24 hr after dose application was used as an end point. Efficacy against the vesicating agent HD was assessed using the areas of dermal lesions from 1 microns L dosed at multiple sites on rabbits. The in vitro model involved delivery of 8 microns L HD or nerve agent on candidate TSPs applied at 0.015 mL/sq cm on U.S. Army M-8 chemical agent detection paper. The in vitro end point for TSP efficacy evaluation was the time to M-8 paper color change, indicating time to agent penetration. In vitro/in vivo correlations indicated good agreement for HD, GD, and TGD challenges, but not for VX.

  7. Evaluating the phase diagram at finite isospin and baryon chemical potentials in the Nambu-Jona-Lasinio model

    SciTech Connect

    Mu Chengfu; He Lianyi; Liu Yuxin

    2010-09-01

    We study the phase diagram of two-flavor dense QCD at finite isospin and baryon chemical potentials in the framework of the Nambu-Jona-Lasinio model. We focus on the case with arbitrary isospin chemical potential {mu}{sub I} and small baryon chemical potential {mu}{sub B{<=}{mu}B}{sup {chi}}where {mu}{sub B}{sup {chi}}is the critical chemical potential for the first-order chiral phase transition to happen at {mu}{sub I}=0. The {mu}{sub I}-{mu}{sub B} phase diagram shows a rich phase structure since the system undergoes a crossover from a Bose-Einstein condensate of charged pions to a BCS superfluid with condensed quark-antiquark Cooper pairs when {mu}{sub I} increases at {mu}{sub B}=0, and a nonzero baryon chemical potential serves as a mismatch between the pairing species. We observe a gapless pion condensation phase near the quadruple point ({mu}{sub I},{mu}{sub B})=(m{sub {pi}},M{sub N}-1.5m{sub {pi}}) where m{sub {pi}}, M{sub N} are the vacuum masses of pions and nucleons, respectively. The first-order chiral phase transition becomes a smooth crossover when {mu}{sub I}>0.82m{sub {pi}}. At very large isospin chemical potential, {mu}{sub I}>6.36m{sub {pi}}, an inhomogeneous Larkin-Ovchinnikov-Fulde-Ferrell superfluid phase, appears in a window of {mu}{sub B}, which should in principle exist for arbitrary large {mu}{sub I}. Between the gapless and the Larkin-Ovchinnikov-Fulde-Ferrell phases, the pion superfluid phase and the normal quark matter phase are connected by a first-order phase transition. In the normal phase above the superfluid domain, we find that charged pions are still bound states even though {mu}{sub I} becomes very large, which is quite different from that at finite temperature. Our phase diagram is in good agreement with that found in imbalanced cold atom systems.

  8. QUALITY ASSURANCE GUIDELINES FOR LABORATORIES PERFORMING FORENSIC ANALYSIS OF CHEMICAL TERRORISM

    EPA Science Inventory

    The Scientific Working Group on Forensic Analysis of Chemical Terrorism (SWGFACT) has developed the following quality assurance guidelines to provide laboratories engaged in forensic analysis of chemical evidence associated with terrorism a framework to implement a quality assura...

  9. The spectroscopic, chemical, and photophysical properties of Martian soils and their analogs (MERC, phase 2)

    NASA Technical Reports Server (NTRS)

    Banin, Amos; Orenberg, James

    1990-01-01

    A series of variably proportioned iron/calcium smectite clays and iron loaded smectite clays containing iron up to the level found in the Martian soil were prepared from a typical montomorillonite clay using the Banin method. Evidence was obtained which supports the premise that these materials provide a unique and appropriate model soil system for the Martian surface in that they are consistent with the constraints imposed by the Viking surface elemental analysis, the reflectance data obtained by various spacecraft instruments and ground based telescopes, and the chemical reactivity measured by one of the Viking biology experiments, the Labeled Release (LR) experiment.

  10. Interlaboratory comparison of chemical analysis of uranium mononitride

    NASA Technical Reports Server (NTRS)

    Merkle, E. J.; Davis, W. F.; Halloran, J. T.; Graab, J. W.

    1974-01-01

    Analytical methods were established in which the critical variables were controlled, with the result that acceptable interlaboratory agreement was demonstrated for the chemical analysis of uranium mononitride. This was accomplished by using equipment readily available to laboratories performing metallurgical analyses. Agreement among three laboratories was shown to be very good for uranium and nitrogen. Interlaboratory precision of + or - 0.04 percent was achieved for both of these elements. Oxygen was determined to + or - 15 parts per million (ppm) at the 170-ppm level. The carbon determination gave an interlaboratory precision of + or - 46 ppm at the 320-ppm level.

  11. Chemical pathway analysis of Titan's upper atmosphere: Oxygen species

    NASA Astrophysics Data System (ADS)

    Stock, J. W.; Lara, L. M.; Lehmann, R.

    2014-04-01

    CO, CO2, and H2O are the only oxygen bearing species in Titan's atmosphere which have been clearly detected so far. Their abundances are controlled by the interaction of external and internal sources, photochemistry and condensation. In this contribution, we determine all significant chemical pathways responsible for the production and consumption of CO, CO2, and H2O. Furthermore, we investigate the effects of different oxygen sources on the efficiencies of the pathways. In order to achieve this, we apply a unique algorithm, called the Pathway Analysis Program - PAP to the results of a 1D photochemical model of Titan's atmosphere.

  12. Structure and chemical composition of the envelope of Nova V339 del in the nebular phase

    NASA Astrophysics Data System (ADS)

    Tarasova, T. N.; Skopal, A.

    2016-01-01

    Based on our spectrophotometric observations, we have investigated the envelope of Nova V339 Del in the nebular phase. Our modeling of the H α line profiles and their comparison with the observed profiles have shown that the Nova envelope consists of circumpolar ejecta and a disk-shaped central component. The inclination of the orbital plane of the binary system, 65°, has been determined in the same way. We have estimated the mean electron density to be ~106 cm-3. Our estimates of the abundances of some chemical elements in the Nova envelope have shown that the concentrations of helium, neon, and iron are nearly solar, while the concentrations of nitrogen and oxygen exceed the solar ones by a factor of 120 ± 60 and 8 ± 1.6, respectively. The mass of the emission envelope in the nebular phase (from 253 to 382 days after the brightness maximum) has been estimated to be ~7 × 10-5 M ⊙.

  13. Local Dynamics of Chemical Kinetics at Different Phases of Nitriding Process

    NASA Astrophysics Data System (ADS)

    Özdemir, İ. Bedii; Akar, Firat

    2015-08-01

    The local dynamics of chemical kinetics at different phases of the nitriding process have been studied. The calculations are performed under the conditions where the temperature and composition data are provided experimentally from an in-service furnace. Results are presented in temporal variations of gas concentrations and the nitrogen coverage on the surface. It is shown that if it is available in the furnace, the adsorption of the N2 gas can seemingly start at temperatures as low as 200 °C. However, at such low temperatures, as the diffusion into the material is very unlikely, this results in the surface poisoning. It becomes clear that, contrary to common knowledge, the nitriding heat treatment with ammonia as a nitrogen-providing medium is possible at temperatures like 400 °C. Under these conditions, however, the presence of excess amounts of product gas N2 in the furnace atmosphere suppresses the forward kinetics in the nitriding process. It seems that the best operating point in the nitriding heat treatment is achieved with a mixture of 6% N2. When the major nitriding species NH3 is substituted by N2 and the N2 fraction increases above 30%, the rate of the forward reaction decreases drastically, so that there is no point to continue the furnace operation any further. Hence, during the initial heating phase, the N2 gas must be purged from the furnace to keep its fraction less than 30% before the furnace reaches the temperature where the reaction starts.

  14. Fixation and chemical analysis of single fog and rain droplets

    NASA Astrophysics Data System (ADS)

    Kasahara, M.; Akashi, S.; Ma, C.-J.; Tohno, S.

    Last decade, the importance of global environmental problems has been recognized worldwide. Acid rain is one of the most important global environmental problems as well as the global warming. The grasp of physical and chemical properties of fog and rain droplets is essential to make clear the physical and chemical processes of acid rain and also their effects on forests, materials and ecosystems. We examined the physical and chemical properties of single fog and raindrops by applying fixation technique. The sampling method and treatment procedure to fix the liquid droplets as a solid particle were investigated. Small liquid particles like fog droplet could be easily fixed within few minutes by exposure to cyanoacrylate vapor. The large liquid particles like raindrops were also fixed successively, but some of them were not perfect. Freezing method was applied to fix the large raindrops. Frozen liquid particles existed stably by exposure to cyanoacrylate vapor after freezing. The particle size measurement and the elemental analysis of the fixed particle were performed in individual base using microscope, and SEX-EDX, particle-induced X-ray emission (PIXE) and micro-PIXE analyses, respectively. The concentration in raindrops was dependent upon the droplet size and the elapsed time from the beginning of rainfall.

  15. Phase transitions, metallization, superconductivity and magnetic ordering in dense carbon disulfide and chemical analogs

    NASA Astrophysics Data System (ADS)

    Dias, Liyanagamage Ranganath Prabashwara

    Under high pressure, simple molecular solids transform into non-molecular (extended) solids as compression energies approach those of strong covalent bonds in constituent chemical species, often with advanced mechanical, optical, electronic, and magnetic properties. The primary goal of this research is to investigate the pressure-induced molecular to nonmolecular solids, via discoveries of new states, structures, fundamental properties, and novel phenomena in carbon disulfide and its chemical analogs under extreme conditions of pressure and temperature. Spectral, structural, resistance, and theoretical evidences show simple molecular CS2 undergoes transformations to an insulating black polymer with three-fold carbon atoms at ~9 GPa, to a semiconducting polymer above 30 GPa, and finally to a metallic solid above 50 GPa. The metallic phase is a highly disordered 3D network structure with four-fold carbon atoms. Based on first-principles calculations, we consider two plausible structures for the metallic phase: α-chalcopyrite and tridymite, both exhibiting metallic ground states. Remarkably, low-temperature, dense CS2 not only becomes metallic, but also shows the coexistence of superconductivity and spin-fluctuations. This is the first such observation of superconductivity in simple diamagnetic molecular solids like CS2 at high pressure. The superconductivity in CS2 arises from a highly disordered state at a relatively high transition temperature of ~6.2 K and is, interestingly, preceded by a magnetic ordering transition at ~45.2 K. Based on the x-ray scattering data, we suggest that the local structure changes from tetrahedral to octahedral and the associated spin-fluctuations are responsible for the observed magnetic ordering and superconductivity. A number of related molecular analogs and main group IV disulfides were also studied at high pressure and revealed systematic trends. The above-mentioned findings are important for understanding novel properties of 3D

  16. Terpenes in the gas phase: The structural conformation of S-(-)-perillaldehyde investigated by microwave spectroscopy and quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Avilés Moreno, Juan Ramón; Partal Ureña, Francisco; López González, Juan Jesús; Huet, Thérèse R.

    2009-04-01

    S-(-)-perillaldehyde (C 10H 14O) has been characterized in the gas phase using a Fourier transform microwave spectroscopy experiment in a supersonic molecular beam. Two conformers - with the isopropenyl group in the equatorial position - have been detected and described by a set of molecular parameters including the principal rotational constants and the quartic centrifugal distortion parameters. Quantum chemical calculations indicate that a third conformer might not be observed due to relaxation processes in the jet. The gas phase results are compared with the liquid phase IR-Raman-VCD spectra. Our study shows that gas phase spectroscopy is a powerful tool for characterizing monoterpenes.

  17. Hydrogen safety project chemical analysis support task: Window ``C`` semivolatile organic analysis

    SciTech Connect

    Gillespie, B.M.; Stromatt, R.W.; Hoppe, E.W.

    1992-03-01

    Analysis of four samples for semivolatile organic compounds by gas chromatography/mass spectrometry is the subject of this report. Two of the samples contained a significant amount of liquid. These two samples were partitioned into the solid and liquid phases. The solid and liquid phases were analyzed separately.

  18. Hydrogen safety project chemical analysis support task: Window C'' semivolatile organic analysis

    SciTech Connect

    Gillespie, B.M.; Stromatt, R.W.; Hoppe, E.W.

    1992-03-01

    Analysis of four samples for semivolatile organic compounds by gas chromatography/mass spectrometry is the subject of this report. Two of the samples contained a significant amount of liquid. These two samples were partitioned into the solid and liquid phases. The solid and liquid phases were analyzed separately.

  19. Tuning the ferromagnetic phase in the CDW compound SmNiC2 via chemical alloying.

    PubMed

    Prathiba, G; Kim, I; Shin, S; Strychalska, J; Klimczuk, T; Park, T

    2016-01-01

    We report a study on tuning the charge density wave (CDW) ferromagnet SmNiC2 to a weakly coupled superconductor by substituting La for Sm. X-ray diffraction measurements show that the doped compounds obey Vegard's law, where La (Lu) alloying expands (shrinks) the lattice due to its larger (smaller) atomic size than Sm. In the series Sm1-xLaxNiC2, CDW transition (TCDW = 148 K) for SmNiC2 is gradually suppressed, while the ferromagnetic (FM) ordering temperature (TC) at 17 K slightly increases up to x = 0.3. For x > 0.3, TC starts to decrease and there is no signature that could be related with the CDW phase. Electrical resistivity, magnetic susceptibility and specific heat measurements point toward the possible presence of a FM quantum critical point (QCP) near x = 0.92, where the TC is extrapolated to zero temperature. Superconductivity in LaNiC2 (Tsc = 2.9 K) is completely suppressed with small amount of Sm inclusion near the proposed FM critical point, indicating a competition between the two ordered phases. The tunable lattice parameters via chemical substitution (La,Lu) and the ensuing change among the ordered phases of ferromagnetism, CDW and superconductivity underscores that SmNiC2 provides a rich avenue to study the rare example of a FM QCP, where the broken symmetries are intricately correlated. PMID:27221309

  20. On-line chemical composition analyzer development. Phase 2, Final report

    SciTech Connect

    Roberts, M.J.; Garrison, A.A.; Muly, E.C.; Moore, C.F.

    1992-02-01

    The energy consumed in distillation processes in the United States represents nearly three percent of the total national energy consumption. If effective control of distillation columns can be accomplished, it has been estimated that it would result in a reduction in the national energy consumption of 0.3%. Real-time control based on mixture composition could achieve these savings. However, the major distillation processes represent diverse applications and at present there does not exist a proven on-line chemical composition sensor technology which can be used to control these diverse processes in real-time. This report presents a summary of the findings of the second phase of a three phase effort undertaken to develop an on-line real-time measurement and control system utilizing Raman spectroscopy. A prototype instrument system has been constructed utilizing a Perkin Elmer 1700 Spectrometer, a diode pumped YAG laser, two three axis positioning systems, a process sample cell land a personal computer. This system has been successfully tested using industrially supplied process samples to establish its performance. Also, continued application development was undertaken during this Phase of the program using both the spontaneous Raman and Surface-enhanced Raman modes of operation. The study was performed for the US Department of Energy, Office of Industrial Technologies, whose mission is to conduct cost-shared R&D for new high-risk, high-payoff industrial energy conservation technologies. Although this document contains references to individual manufacturers and their products, the opinions expressed on the products reported do not necessarily reflect the position of the Department of Energy.

  1. Tuning the ferromagnetic phase in the CDW compound SmNiC2 via chemical alloying

    PubMed Central

    Prathiba, G.; Kim, I.; Shin, S.; Strychalska, J.; Klimczuk, T.; Park, T.

    2016-01-01

    We report a study on tuning the charge density wave (CDW) ferromagnet SmNiC2 to a weakly coupled superconductor by substituting La for Sm. X-ray diffraction measurements show that the doped compounds obey Vegard’s law, where La (Lu) alloying expands (shrinks) the lattice due to its larger (smaller) atomic size than Sm. In the series Sm1−xLaxNiC2, CDW transition (TCDW = 148 K) for SmNiC2 is gradually suppressed, while the ferromagnetic (FM) ordering temperature (TC) at 17 K slightly increases up to x = 0.3. For x > 0.3, TC starts to decrease and there is no signature that could be related with the CDW phase. Electrical resistivity, magnetic susceptibility and specific heat measurements point toward the possible presence of a FM quantum critical point (QCP) near x = 0.92, where the TC is extrapolated to zero temperature. Superconductivity in LaNiC2 (Tsc = 2.9 K) is completely suppressed with small amount of Sm inclusion near the proposed FM critical point, indicating a competition between the two ordered phases. The tunable lattice parameters via chemical substitution (La,Lu) and the ensuing change among the ordered phases of ferromagnetism, CDW and superconductivity underscores that SmNiC2 provides a rich avenue to study the rare example of a FM QCP, where the broken symmetries are intricately correlated. PMID:27221309

  2. Tuning the ferromagnetic phase in the CDW compound SmNiC2 via chemical alloying

    NASA Astrophysics Data System (ADS)

    Prathiba, G.; Kim, I.; Shin, S.; Strychalska, J.; Klimczuk, T.; Park, T.

    2016-05-01

    We report a study on tuning the charge density wave (CDW) ferromagnet SmNiC2 to a weakly coupled superconductor by substituting La for Sm. X-ray diffraction measurements show that the doped compounds obey Vegard’s law, where La (Lu) alloying expands (shrinks) the lattice due to its larger (smaller) atomic size than Sm. In the series Sm1‑xLaxNiC2, CDW transition (TCDW = 148 K) for SmNiC2 is gradually suppressed, while the ferromagnetic (FM) ordering temperature (TC) at 17 K slightly increases up to x = 0.3. For x > 0.3, TC starts to decrease and there is no signature that could be related with the CDW phase. Electrical resistivity, magnetic susceptibility and specific heat measurements point toward the possible presence of a FM quantum critical point (QCP) near x = 0.92, where the TC is extrapolated to zero temperature. Superconductivity in LaNiC2 (Tsc = 2.9 K) is completely suppressed with small amount of Sm inclusion near the proposed FM critical point, indicating a competition between the two ordered phases. The tunable lattice parameters via chemical substitution (La,Lu) and the ensuing change among the ordered phases of ferromagnetism, CDW and superconductivity underscores that SmNiC2 provides a rich avenue to study the rare example of a FM QCP, where the broken symmetries are intricately correlated.

  3. Advanced In-Situ Detection and Chemical Analysis of Interstellar Dust Particles

    NASA Astrophysics Data System (ADS)

    Sternovsky, Z.; Gemer, A.; Gruen, E.; Horanyi, M.; Kempf, S.; Maute, K.; Postberg, F.; Srama, R.; Williams, E.; O'brien, L.; Rocha, J. R. R.

    2015-12-01

    The Ulysses dust detector discovered that interstellar dust particles pass through the solar system. The Hyperdsut instrument is developed for the in-situ detection and analysis of these particles to determine the elemental, chemical and isotopic compositions. Hyperdust builds on the heritage of previous successful instruments, e.g. the Cosmic Dust Analyzer (CDA) on Cassini. Hyperdust combines a highly sensitive Dust Trajectory Sensor (DTS) and the high mass resolution Chemical Analyzer (CA). The DTS will detect dust particles as small as 0.3 μm in radius, and the velocity vector information is used to confirm the interstellar origin and/or reveal the dynamics from the interactions within the solar system. The effective target area of the CA is > 600 cm2 achieves mass resolution in excess of 200, which is considerably higher than that of CDA, and is acheved by advanced ion optics design. The Hyperdust instrument is in the final phases of development to TRL 6.

  4. Chemical analysis of human blood for assessment of environmental exposure to semivolatile organochlorine chemical contaminants.

    PubMed

    Bristol, D W; Crist, H L; Lewis, R G; MacLeod, K E; Sovocool, G W

    1982-01-01

    A chemical method for the quantitative analysis of organochlorine pesticide residues present in human blood was scaled-up to provide increased sensitivity and extended to include organochlorine industrial chemicals. Whole blood samples were extracted with hexane, concentrated, and analyzed without further cleanup by gas chromatography with electron capture detection. The methodology used was validated by conducting recovery studies at 1 and 10 ng/g (ppb) levels. Screening and confirmational analyses were performed by gas chromatography/mass spectrometry on samples collected from potentially exposed residents of the Love Canal area of Niagara Falls, New York and from volunteers in the Research Triangle Park area of North Carolina for 25 specific semivolatile organochlorine contaminants including chlorobenzene and chlorotoluene congeners, hexachloro-1,3-butadiene, pesticides, and polychlorinated biphenyls as Aroclor 1260. Dichlorobenzene, hexachlorobenzene, and beta-hexachlorocyclohexane residues fell in the range of 0.1 to 26 ppb in a high percentage of both the field and volunteer blood samples analyzed. Levels of other organochlorine compounds were either non-detectable or present in sub-ppb ranges. PMID:6819409

  5. A modular approach for automated sample preparation and chemical analysis

    NASA Technical Reports Server (NTRS)

    Clark, Michael L.; Turner, Terry D.; Klingler, Kerry M.; Pacetti, Randolph

    1994-01-01

    Changes in international relations, especially within the past several years, have dramatically affected the programmatic thrusts of the U.S. Department of Energy (DOE). The DOE now is addressing the environmental cleanup required as a result of 50 years of nuclear arms research and production. One major obstacle in the remediation of these areas is the chemical determination of potentially contaminated material using currently acceptable practices. Process bottlenecks and exposure to hazardous conditions pose problems for the DOE. One proposed solution is the application of modular automated chemistry using Standard Laboratory Modules (SLM) to perform Standard Analysis Methods (SAM). The Contaminant Analysis Automation (CAA) Program has developed standards and prototype equipment that will accelerate the development of modular chemistry technology and is transferring this technology to private industry.

  6. A method for quantitative wet chemical analysis of urinary calculi.

    PubMed

    Larsson, L; Sörbo, B; Tiselius, H G; Ohman, S

    1984-06-27

    We describe a simple method for quantitative chemical analysis of urinary calculi requiring no specialized equipment. Pulverized calculi are dried over silica gel at room temperature and dissolved in nitric acid, which was the only effective agent for complete dissolution. Calcium, magnesium, ammonium, and phosphate are then determined by conventional methods. Oxalate is determined by a method based on the quenching action of oxalate on the fluorescence of a zirconium-flavonol complex. Uric acid, when treated with nitric acid, is stoichiometrically converted to alloxan, which is determined fluorimetrically with 1,2-phenylenediamine. Similarly, cystine is oxidized by nitric acid to sulfate, which is determined turbidimetrically as barium sulfate. Protein is determined spectrophotometrically as xanthoprotein. The total mass recovery of authentic calculi was 92.2 +/- 6.7 (SD) per cent. The method permits analysis of calculi as small as 1.0 mg. Internal quality control is performed with specially designed control samples. PMID:6086179

  7. Phase diagram of Script N = 4 super-Yang-Mills theory with R-symmetry chemical potentials

    NASA Astrophysics Data System (ADS)

    Yamada, Daisuke; Yaffe, Laurence G.

    2006-09-01

    The phase diagram of large Nc, weakly-coupled Script N = 4 supersymmetric Yang-Mills theory on a three-sphere with non-zero chemical potentials is examined. In the zero coupling limit, a transition line in the μ-T plane is found, separating a ``confined'' phase in which the Polyakov loop has vanishing expectation value from a ``deconfined'' phase in which this order parameter is non-zero. For non-zero but weak coupling, perturbative methods may be used to construct a dimensionally reduced effective theory valid for sufficiently high temperature. If the maximal chemical potential exceeds a critical value, then the free energy becomes unbounded below and no genuine equilibrium state exists. However, the deconfined plasma phase remains metastable, with a lifetime which grows exponentially with Nc (not Nc2). This metastable phase persists with increasing chemical potential until a phase boundary, analogous to a spinodal decomposition line, is reached. Beyond this point, no long-lived locally stable quasi-equilibrium state exists. The resulting picture for the phase diagram of the weakly coupled theory is compared with results believed to hold in the strongly coupled limit of the theory, based on the AdS/CFT correspondence and the study of charged black hole thermodynamics. The confinement/deconfinement phase transition at weak coupling is in qualitative agreement with the Hawking-Page phase transition in the gravity dual of the strongly coupled theory. The black hole thermodynamic instability line may be the counterpart of the spinodal decomposition phase boundary found at weak coupling, but no black hole tunneling instability, analogous to the instability of the weakly coupled plasma phase is currently known.

  8. Surftherm: A program to analyze thermochemical and kinetic data in gas-phase and surface chemical reaction mechanisms

    SciTech Connect

    Coltrin, M.E.; Moffat, H.K.

    1994-06-01

    This report documents the Surftherm program that analyzes transport coefficient, thermochemical- and kinetic rate information in complex gas-phase and surface chemical reaction mechanisms. The program is designed for use with the Chemkin (gas-phase chemistry) and Surface Chemkin (heterogeneous chemistry) programs. It was developed as a ``chemist`s companion`` in using the Chemkin packages with complex chemical reaction mechanisms. It presents in tabular form detailed information about the temperature and pressure dependence of chemical reaction rate constants and their reverse rate constants, reaction equilibrium constants, reaction thermochemistry, chemical species thermochemistry and transport properties. This report serves as a user`s manual for use of the program, explaining the required input and the output.

  9. Combined Analysis of Phase I and Phase II Data to Enhance the Power of Pharmacogenetic Tests

    PubMed Central

    Bertrand, J; Chenel, M; Comets, E

    2016-01-01

    We show through a simulation study how the joint analysis of data from phase I and phase II studies enhances the power of pharmacogenetic tests in pharmacokinetic (PK) studies. PK profiles were simulated under different designs along with 176 genetic markers. The null scenarios assumed no genetic effect, while under the alternative scenarios, drug clearance was associated with six genetic markers randomly sampled in each simulated dataset. We compared penalized regression Lasso and stepwise procedures to detect the associations between empirical Bayes estimates of clearance, estimated by nonlinear mixed effects models, and genetic variants. Combining data from phase I and phase II studies, even if sparse, increases the power to identify the associations between genetics and PK due to the larger sample size. Design optimization brings a further improvement, and we highlight a direct relationship between η‐shrinkage and loss of genetic signal. PMID:27069775

  10. Combined Analysis of Phase I and Phase II Data to Enhance the Power of Pharmacogenetic Tests.

    PubMed

    Tessier, A; Bertrand, J; Chenel, M; Comets, E

    2016-03-01

    We show through a simulation study how the joint analysis of data from phase I and phase II studies enhances the power of pharmacogenetic tests in pharmacokinetic (PK) studies. PK profiles were simulated under different designs along with 176 genetic markers. The null scenarios assumed no genetic effect, while under the alternative scenarios, drug clearance was associated with six genetic markers randomly sampled in each simulated dataset. We compared penalized regression Lasso and stepwise procedures to detect the associations between empirical Bayes estimates of clearance, estimated by nonlinear mixed effects models, and genetic variants. Combining data from phase I and phase II studies, even if sparse, increases the power to identify the associations between genetics and PK due to the larger sample size. Design optimization brings a further improvement, and we highlight a direct relationship between η-shrinkage and loss of genetic signal. PMID:27069775

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

    SciTech Connect

    Behrens, R.G.; Buck, E.C.; Dietz, N.L.; Bates, J.K.; Van Deventer, E.; Chaiko, D.J.

    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.

  12. Low Temperature Deposition of β-phase Silicon Nitride Using Inductively Coupled Plasma Chemical Vapor Deposition Technique

    NASA Astrophysics Data System (ADS)

    Kshirsagar, Abhijeet; Duttagupta, S. P.; Gangal, S. A.

    2010-12-01

    Silicon nitride (SiN) films have been deposited at low temperature (≤100° C), by Inductively Coupled Plasma Chemical Vapor Deposition (ICPCVD) technique. The chemical and physical properties of deposited SiN films such as refractive index, deposition rate, and film stress have been measured. Additional structural characterization is performed using X-ray diffraction (XRD) and Micro Raman Spectroscopy. It is found that the films obtained are of low stress and have β-phase. To the best of authors knowledge such low temperature, low stress, β-phase SiN films deposition using ICPCVD are being reported for the first time.

  13. Imaginary chemical potential approach for the pseudocritical line in the QCD phase diagram with clover-improved Wilson fermions

    NASA Astrophysics Data System (ADS)

    Nagata, Keitaro; Nakamura, Atsushi

    2011-06-01

    The QCD phase diagram is studied in the lattice QCD simulation with the imaginary chemical potential approach. We employ a clover-improved Wilson fermion action of two flavors and a renormalization-group improved gauge action and perform the simulation at an intermediate quark mass on a 83×4 lattice. The QCD phase diagram in the imaginary chemical potential μI region is investigated by performing the simulation for more than 150 points on the (β,μI) plane. We find that the Roberge-Weiss phase transition at μI/T=π/3 is first order and its endpoint is second order, which are identified by the phase of the Polyakov loop. We determine the pseudocritical line from the susceptibility of the Polyakov loop modulus. We find a clear deviation from a linear dependence of the pseudocritical line on μI2.

  14. Using the chemical equilibrium partitioning space to explore factors influencing the phase distribution of compounds involved in secondary organic aerosol formation

    NASA Astrophysics Data System (ADS)

    Wania, F.; Lei, Y. D.; Wang, C.; Abbatt, J. P. D.; Goss, K.-U.

    2015-03-01

    Many atmospheric and chemical variables influence the partitioning equilibrium between gas phase and condensed phases of compounds implicated in the formation of secondary organic aerosol (SOA). The large number of factors and their interaction makes it often difficult to assess their relative importance and concerted impact. Here we introduce a two-dimensional space which maps regions of dominant atmospheric phase distribution within a coordinate system defined by equilibrium partition coefficients between the gas phase, an aqueous phase and a water-insoluble organic matter (WIOM) phase. Placing compounds formed from the oxidation of n-alkanes, terpenes and mono-aromatic hydrocarbons on the maps based on their predicted partitioning properties allows for a simple graphical assessment of their equilibrium phase distribution behaviour. Specifically, it allows for the simultaneous visualisation and quantitative comparison of the impact on phase distribution of changes in atmospheric parameters (such as temperature, salinity, WIOM-phase polarity, organic aerosol load, and liquid water content) and chemical properties (such as oxidation state, molecular size, functionalisation, and dimerisation). The graphical analysis reveals that the addition of hydroxyl, carbonyl and carboxyl groups increases the affinity of aliphatic, alicyclic and aromatic hydrocarbons for the aqueous phase more rapidly than their affinity for WIOM, suggesting that the aqueous phase may often be relevant even for substances that are considerably larger than the C2 and C3 compounds that are typically believed to be associated with aqueous SOA. In particular, the maps identify some compounds that contribute to SOA formation if partitioning to both WIOM and aqueous phase is considered but would remain in the gas phase if either condensed phase were neglected. For example, many semi-volatile α-pinene oxidation products will contribute to aqueous SOA under the conditions of high liquid water content

  15. Using the chemical equilibrium partitioning space to explore factors influencing the phase distribution of compounds involved in secondary organic aerosol formation

    NASA Astrophysics Data System (ADS)

    Wania, F.; Lei, Y. D.; Wang, C.; Abbatt, J. P. D.; Goss, K.-U.

    2014-10-01

    Many atmospheric and chemical variables influence the partitioning equilibrium between gas phase and condensed phases of compounds implicated in the formation of secondary organic aerosol (SOA). The large number of factors and their interaction makes it often difficult to assess their relative importance and concerted impact. Here we introduce a two-dimensional space, which maps regions of dominant atmospheric phase distribution within a coordinate system defined by equilibrium partitioning coefficients between the gas phase, an aqueous phase and a water insoluble organic matter (WIOM) phase. Placing compounds formed from the oxidation of n-alkanes, terpenes and mono-aromatic hydrocarbons on the maps based on their predicted partitioning properties allows for a simple graphical assessment of their equilibrium phase distribution behaviour. Specifically, it allows for the simultaneous visualization and quantitative comparison of the impact on phase distribution of changes in atmospheric parameters (such as temperature, salinity, WIOM phase polarity, organic aerosol load, and liquid water content), and chemical properties (such as oxidation state, molecular size, functionalization, and dimerisation). The graphical analysis reveals that the addition of hydroxyl, carbonyl and carboxyl groups increases the affinity of aliphatic, alicyclic and aromatic hydrocarbons for the aqueous phase more rapidly than their affinity for WIOM, suggesting that the aqueous phase may often be relevant even for substances that are considerably larger than the C2 and C3 compounds that are typically believed to be associated with aqueous SOA. In particular, the maps identify some compounds that contribute to SOA formation if partitioning to both WIOM and aqueous phase is considered, but would remain in the gas phase if either condensed phase were neglected. For example, many semi-volatile α-pinene oxidation products will contribute to aqueous SOA under the high liquid water content

  16. Real-time chemical analysis of aerosol particles

    SciTech Connect

    Yang, M.; Whitten, W.B.; Ramsey, J.M.

    1995-04-01

    An important aspect of environmental atmospheric monitoring requires the characterization of airborne microparticles and aerosols. Unfortunately, traditional sample collection and handling techniques are prone to contamination and interference effects that can render an analysis invalid. These problems can be avoided by using real-time atmospheric sampling techniques followed by immediate mass spectrometric analysis. The former is achieved in these experiments via a two state differential pumping scheme that is attached directly to a commercially available quadruple ion trap mass spectrometer. Particles produced by an external particle generator enter the apparatus and immediately pass through two cw laser/fiberoptic based detectors positioned two centimeters apart. Timing electronics measure the time between detection events, estimate the particles arrival in the center of the ion trap and control the firing of a YAG laser. Ions produced when the UV laser light ablates the particle`s surface are stored by the ion trap for mass analysis. Ion trap mass spectrometers have several advantages over conventional time-of-flight instruments. First, they are capable of MS/MS analysis by the collisional dissociation of a stored species, This permits complete chemical characterization of airborne samples. Second, ion traps are small and lend themselves to portable, field oriented applications.

  17. Analysis of Phase Separation in High Performance PbTe–PbS Thermoelectric Materials

    SciTech Connect

    Girard, Steven N.; Schmidt-Rohr, Klaus; Chasapis, Thomas C.; Hatzikraniotis, Euripides; Njegic, B.; Levin, E. M.; Rawal, A.; Paraskevopoulos, Konstantios M.; Kanatzidis, Mercouri G.

    2013-02-11

    Phase immiscibility in PbTe–based thermoelectric materials is an effective means of top-down synthesis of nanostructured composites exhibiting low lattice thermal conductivities. PbTe1-x Sx thermoelectric materials can be synthesized as metastable solid solution alloys through rapid quenching. Subsequent post-annealing induces phase separation at the nanometer scale, producing nanostructures that increase phonon scattering and reduce lattice thermal conductivity. However, there has yet to be any study investigating in detail the local chemical structure of both the solid solution and nanostructured variants of this material system. Herein, quenched and annealed (i.e., solid solution and phase-separated) samples of PbTe–PbS are analyzed by in situ high-resolution synchrotron powder X-ray diffraction, solid-state 125Te nuclear magnetic resonance (NMR), and infrared (IR) spectroscopy analysis. For high concentrations of PbS in PbTe, e.g., x >16%, NMR and IR analyses reveal that rapidly quenched samples exhibit incipient phase separation that is not detected by state-of-the-art synchrotron X-ray diffraction, providing an example of a PbTe thermoelectric “alloy” that is in fact phase inhomogeneous. Thermally-induced PbS phase separation in PbTe–PbS occurs close to 200 °C for all compositions studied, and the solubility of the PbS phase in PbTe at elevated temperatures >500 °C is reported. The findings of this study suggest that there may be a large number of thermoelectric alloy systems that are phase inhomogeneous or nanostructured despite adherence to Vegard's Law of alloys, highlighting the importance of careful chemical characterization to differentiate between thermoelectric alloys and composites.

  18. Analysis of Ionospheric Delay Estimates from GNSS Carrier Phase Measurements

    NASA Astrophysics Data System (ADS)

    Gao, Yang

    2016-07-01

    There is an increased demand for more precise ionospheric information such as ionospheric augmentation for fast ambiguity convergence and resolution in real-time kinematic (RTK) and precise point positioning (PPP). More precise ionospheric information is also highly desired to improve the understanding of the space weather dynamics and its impacts on various applications such as aviation and communication systems. Carrier phase measurements from GNSS offer the best precision for precise applications. Current ionospheric models, however, are mostly derived from code or carrier-smoothed code measurements. Ionopsheric models based on carrier phase measurements are expected to provide improved accuracy and should be investigated. In this contribution, various data analyses will be conducted on ionospheric estimates from carrier phase measurements. Since carrier phase measurements are ambiguous and they are also affected by fractional biases, proper observation model is necessary and will be developed. With proper observation model, the analysis results are used to investigate the differences and characteristics of the ionospheric estimates between the code and carrier phase derived estimates and subsequently to help develop methods for precise estimation of the biases in carrier phase measurements and the recovery of the ionospheric effects. Data acquired at different geographic locations and under different ionospheric conditions will be processed for numerical analysis.

  19. Separation of Corn Fiber and Conversion to Fuels and Chemicals Phase II: Pilot-scale Operation

    SciTech Connect

    Abbas, Charles; Beery, Kyle; Orth, Rick; Zacher, Alan

    2007-09-28

    The purpose of the Department of Energy (DOE)-supported corn fiber conversion project, “Separation of Corn Fiber and Conversion to Fuels and Chemicals Phase II: Pilot-scale Operation” is to develop and demonstrate an integrated, economical process for the separation of corn fiber into its principal components to produce higher value-added fuel (ethanol and biodiesel), nutraceuticals (phytosterols), chemicals (polyols), and animal feed (corn fiber molasses). This project has successfully demonstrated the corn fiber conversion process on the pilot scale, and ensured that the process will integrate well into existing ADM corn wet-mills. This process involves hydrolyzing the corn fiber to solubilize 50% of the corn fiber as oligosaccharides and soluble protein. The solubilized fiber is removed and the remaining fiber residue is solvent extracted to remove the corn fiber oil, which contains valuable phytosterols. The extracted oil is refined to separate the phytosterols and the remaining oil is converted to biodiesel. The de-oiled fiber is enzymatically hydrolyzed and remixed with the soluble oligosaccharides in a fermentation vessel where it is fermented by a recombinant yeast, which is capable of fermenting the glucose and xylose to produce ethanol. The fermentation broth is distilled to remove the ethanol. The stillage is centrifuged to separate the yeast cell mass from the soluble components. The yeast cell mass is sold as a high-protein yeast cream and the remaining sugars in the stillage can be purified to produce a feedstock for catalytic conversion of the sugars to polyols (mainly ethylene glycol and propylene glycol) if desirable. The remaining materials from the purification step and any materials remaining after catalytic conversion are concentrated and sold as a corn fiber molasses. Additional high-value products are being investigated for the use of the corn fiber as a dietary fiber sources.

  20. Physical and Chemical Analytical Analysis: A key component of Bioforensics

    SciTech Connect

    Velsko, S P

    2005-02-15

    The anthrax letters event of 2001 has raised our awareness of the potential importance of non-biological measurements on samples of biological agents used in a terrorism incident. Such measurements include a variety of mass spectral, spectroscopic, and other instrumental techniques that are part of the current armamentarium of the modern materials analysis or analytical chemistry laboratory. They can provide morphological, trace element, isotopic, and other molecular ''fingerprints'' of the agent that may be key pieces of evidence, supplementing that obtained from genetic analysis or other biological properties. The generation and interpretation of such data represents a new domain of forensic science, closely aligned with other areas of ''microbial forensics''. This paper describes some major elements of the R&D agenda that will define this sub-field in the immediate future and provide the foundations for a coherent national capability. Data from chemical and physical analysis of BW materials can be useful to an investigation of a bio-terror event in two ways. First, it can be used to compare evidence samples collected at different locations where such incidents have occurred (e.g. between the powders in the New York and Washington letters in the Amerithrax investigation) or between the attack samples and those seized during the investigation of sites where it is suspected the material was manufactured (if such samples exist). Matching of sample properties can help establish the relatedness of disparate incidents, and mis-matches might exclude certain scenarios, or signify a more complex etiology of the events under investigation. Chemical and morphological analysis for sample matching has a long history in forensics, and is likely to be acceptable in principle in court, assuming that match criteria are well defined and derived from known limits of precision of the measurement techniques in question. Thus, apart from certain operational issues (such as how to

  1. Toward structural/chemical cotailoring of phase-change Ge-Sb-Te in a transmission electron microscope.

    PubMed

    Zhang, W; Kim, J-G; Zheng, W T; Cui, X Q; Kim, Y-J; Song, S A

    2015-03-01

    Ge2Sb2Te5, as the prototype material for phase-change memory, can be transformed from amorphous phase into nanoscale rocksalt-type GeTe provided with an electron irradiation assisted by heating to 520°C in a 1250 kV transmission electron microscope. This sheds a new light into structural and chemical cotailoring of materials through coupling of thermal and electrical fields. PMID:25623497

  2. White light phase shifting interferometry and color fringe analysis for the detection of contaminants in water

    NASA Astrophysics Data System (ADS)

    Dubey, Vishesh; Singh, Veena; Ahmad, Azeem; Singh, Gyanendra; Mehta, Dalip Singh

    2016-03-01

    We report white light phase shifting interferometry in conjunction with color fringe analysis for the detection of contaminants in water such as Escherichia coli (E.coli), Campylobacter coli and Bacillus cereus. The experimental setup is based on a common path interferometer using Mirau interferometric objective lens. White light interferograms are recorded using a 3-chip color CCD camera based on prism technology. The 3-chip color camera have lesser color cross talk and better spatial resolution in comparison to single chip CCD camera. A piezo-electric transducer (PZT) phase shifter is fixed with the Mirau objective and they are attached with a conventional microscope. Five phase shifted white light interferograms are recorded by the 3-chip color CCD camera and each phase shifted interferogram is decomposed into the red, green and blue constituent colors, thus making three sets of five phase shifted intererograms for three different colors from a single set of white light interferogram. This makes the system less time consuming and have lesser effect due to surrounding environment. Initially 3D phase maps of the bacteria are reconstructed for red, green and blue wavelengths from these interferograms using MATLAB, from these phase maps we determines the refractive index (RI) of the bacteria. Experimental results of 3D shape measurement and RI at multiple wavelengths will be presented. These results might find applications for detection of contaminants in water without using any chemical processing and fluorescent dyes.

  3. Chemical composition and mixing-state of ice residuals sampled within mixed phase clouds

    NASA Astrophysics Data System (ADS)

    Ebert, M.; Worringen, A.; Benker, N.; Mertes, S.; Weingartner, E.; Weinbruch, S.

    2011-03-01

    During an intensive campaign at the high alpine research station Jungfraujoch, Switzerland, in February/March 2006 ice particle residuals within mixed-phase clouds were sampled using the Ice-counterflow virtual impactor (Ice-CVI). Size, morphology, chemical composition, mineralogy and mixing state of the ice residual and the interstitial (i.e., non-activated) aerosol particles were analyzed by scanning and transmission electron microscopy. Ice nuclei (IN) were identified from the significant enrichment of particle groups in the ice residual (IR) samples relative to the interstitial aerosol. In terms of number lead-bearing particles are enriched by a factor of approximately 25, complex internal mixtures with silicates or metal oxides as major components by a factor of 11, and mixtures of secondary aerosol and carbonaceous material (C-O-S particles) by a factor of 2. Other particle groups (sulfates, sea salt, Ca-rich particles, external silicates) observed in the ice-residual samples cannot be assigned unambiguously as IN. Between 9 and 24% of all IR are Pb-bearing particles. Pb was found as major component in around 10% of these particles (PbO, PbCl2). In the other particles, Pb was found as some 100 nm sized agglomerates consisting of 3-8 nm sized primary particles (PbS, elemental Pb). C-O-S particles are present in the IR at an abundance of 17-27%. The soot component within these particles is strongly aged. Complex internal mixtures occur in the IR at an abundance of 9-15%. Most IN identified at the Jungfraujoch station are internal mixtures containing anthropogenic components (either as main or minor constituent), and it is concluded that admixture of the anthropogenic component is responsible for the increased IN efficiency within mixed phase clouds. The mixing state appears to be a key parameter for the ice nucleation behaviour that cannot be predicted from the sole knowledge of the main component of an individual particle.

  4. Thermal and Chemical Characterization of Non-metallic Materials Using Coupled Thermogravimetric Analysis and Infrared Spectroscopy

    NASA Technical Reports Server (NTRS)

    Huff, Timothy L.; Griffin, Dennis E. (Technical Monitor)

    2001-01-01

    Thermogravimetric analysis (TGA) is widely employed in the thermal characterization of non-metallic materials, yielding valuable information on decomposition characteristics of a sample over a wide temperature range. However, a potential wealth of chemical information is lost during the process, with the evolving gases generated during thermal decomposition escaping through the exhaust line. Fourier Transform-Infrared spectroscopy (FT-IR) is a powerful analytical technique for determining many chemical constituents while in any material state, in this application, the gas phase. By linking these two techniques, evolving gases generated during the TGA process are directed into an appropriately equipped infrared spectrometer for chemical speciation. Consequently, both thermal decomposition and chemical characterization of a material may be obtained in a single sample run. In practice, a heated transfer line is employed to connect the two instruments while a purge gas stream directs the evolving gases into the FT-IR, The purge gas can be either high purity air or an inert gas such as nitrogen to allow oxidative and pyrolytic processes to be examined, respectively. The FT-IR data is collected real-time, allowing continuous monitoring of chemical compositional changes over the course of thermal decomposition. Using this coupled technique, an array of diverse materials has been examined, including composites, plastics, rubber, fiberglass epoxy resins, polycarbonates, silicones, lubricants and fluorocarbon materials. The benefit of combining these two methodologies is of particular importance in the aerospace community, where newly developing materials have little available data with which to refer. By providing both thermal and chemical data simultaneously, a more definitive and comprehensive characterization of the material is possible. Additionally, this procedure has been found to be a viable screening technique for certain materials, with the generated data useful in

  5. Thermal and Chemical Characterization of Non-Metallic Materials Using Coupled Thermogravimetric Analysis and Infrared Spectroscopy

    NASA Technical Reports Server (NTRS)

    Huff, Timothy L.

    2002-01-01

    Thermogravimetric analysis (TGA) is widely employed in the thermal characterization of non-metallic materials, yielding valuable information on decomposition characteristics of a sample over a wide temperature range. However, a potential wealth of chemical information is lost during the process, with the evolving gases generated during thermal decomposition escaping through the exhaust line. Fourier Transform-Infrared spectroscopy (FT-IR) is a powerful analytical technique for determining many chemical constituents while in any material state, in this application, the gas phase. By linking these two techniques, evolving gases generated during the TGA process are directed into an appropriately equipped infrared spectrometer for chemical speciation. Consequently, both thermal decomposition and chemical characterization of a material may be obtained in a single sample run. In practice, a heated transfer line is employed to connect the two instruments while a purge gas stream directs the evolving gases into the FT-IR. The purge gas can be either high purity air or an inert gas such as nitrogen to allow oxidative and pyrolytic processes to be examined, respectively. The FT-IR data is collected realtime, allowing continuous monitoring of chemical compositional changes over the course of thermal decomposition. Using this coupled technique, an array of diverse materials has been examined, including composites, plastics, rubber, fiberglass epoxy resins, polycarbonates, silicones, lubricants and fluorocarbon materials. The benefit of combining these two methodologies is of particular importance in the aerospace community, where newly developing materials have little available data with which to refer. By providing both thermal and chemical data simultaneously, a more definitive and comprehensive characterization of the material is possible. Additionally, this procedure has been found to be a viable screening technique for certain materials, with the generated data useful in

  6. The comparison of flow injection analysis and quartz chemical sensors for the determination of hydrazine

    SciTech Connect

    Smith, K.J.

    1992-01-01

    Due to the wide variety of its uses, hydrazine is present in many different work environments. Hydrazine is a suspect human carcinogen and poses a potential health risk if a person is exposed to hydrazine. The levels of hydrazine in the work environment must be monitored to avert potential health risks. Two different methods are investigated as possible monitors for hydrazine in a work environment. The primary goal of this research is to compare a flow injection analysis (FIA) method and a quartz chemical sensor for the determination of hydrazine vapor at sub ppm levels. The first study involves a comparison of FIA methods for direct hydrazine determination in the liquid phase. This study demonstrates the optimum conditions for the types of chemistry being investigated. This information is carried forward to a second study involving a comparison of gas diffusion FIA methods for hydrazine analysis. A third study develops and defines important principles in reverse dual phase gas diffusion FIA. A method for determining carbon dioxide is used to demonstrate these principles. A fourth study applies the information about the chemistry of hydrazine from the second study to the reverse dual phase gas diffusion FIA system developed for carbon dioxide. A fifth study demonstrates the applicability of quartz chemical sensors for hydrazine analysis. This study involves both surface acoustic wave devices (SAWs) and quartz crystal microbalances (QCMs). A summary follows these different studies which compares the success of each method. The criteria of evaluation are reviewed. New developments resulting from this research are presented. A final addendum includes work done on the automation of a method for free chlorine determination.

  7. Artefacts in geometric phase analysis of compound materials.

    PubMed

    Peters, Jonathan J P; Beanland, Richard; Alexe, Marin; Cockburn, John W; Revin, Dmitry G; Zhang, Shiyong Y; Sanchez, Ana M

    2015-10-01

    The geometric phase analysis (GPA) algorithm is known as a robust and straightforward technique that can be used to measure lattice strains in high resolution transmission electron microscope (TEM) images. It is also attractive for analysis of aberration-corrected scanning TEM (ac-STEM) images that resolve every atom column, since it uses Fourier transforms and does not require real-space peak detection and assignment to appropriate sublattices. Here it is demonstrated that, in ac-STEM images of compound materials with compositionally distinct atom columns, an additional geometric phase is present in the Fourier transform. If the structure changes from one area to another in the image (e.g. across an interface), the change in this additional phase will appear as a strain in conventional GPA, even if there is no lattice strain. Strategies to avoid this pitfall are outlined. PMID:26094205

  8. Multivariate singular spectrum analysis and the road to phase synchronization

    NASA Astrophysics Data System (ADS)

    Groth, Andreas; Ghil, Michael

    2010-05-01

    Singular spectrum analysis (SSA) and multivariate SSA (M-SSA) are based on the classical work of Kosambi (1943), Loeve (1945) and Karhunen (1946) and are closely related to principal component analysis. They have been introduced into information theory by Bertero, Pike and co-workers (1982, 1984) and into dynamical systems analysis by Broomhead and King (1986a,b). Ghil, Vautard and associates have applied SSA and M-SSA to the temporal and spatio-temporal analysis of short and noisy time series in climate dynamics and other fields in the geosciences since the late 1980s. M-SSA provides insight into the unknown or partially known dynamics of the underlying system by decomposing the delay-coordinate phase space of a given multivariate time series into a set of data-adaptive orthonormal components. These components can be classified essentially into trends, oscillatory patterns and noise, and allow one to reconstruct a robust "skeleton" of the dynamical system's structure. For an overview we refer to Ghil et al. (Rev. Geophys., 2002). In this talk, we present M-SSA in the context of synchronization analysis and illustrate its ability to unveil information about the mechanisms behind the adjustment of rhythms in coupled dynamical systems. The focus of the talk is on the special case of phase synchronization between coupled chaotic oscillators (Rosenblum et al., PRL, 1996). Several ways of measuring phase synchronization are in use, and the robust definition of a reasonable phase for each oscillator is critical in each of them. We illustrate here the advantages of M-SSA in the automatic identification of oscillatory modes and in drawing conclusions about the transition to phase synchronization. Without using any a priori definition of a suitable phase, we show that M-SSA is able to detect phase synchronization in a chain of coupled chaotic oscillators (Osipov et al., PRE, 1996). Recently, Muller et al. (PRE, 2005) and Allefeld et al. (Intl. J. Bif. Chaos, 2007) have

  9. Metal hydride/chemical heat-pump development project, phase 1

    NASA Astrophysics Data System (ADS)

    Argabright, T. A.

    1982-02-01

    The metal hydride/chemical heat pump (MHHP) is a chemical heat pump containing two hydrides for the storage and/or recovery of thermal energy. It utilizes the heat of reaction of hydrogen with specific metal alloys. The MHHP design can be tailored to provide heating and/or cooling or temperature upgrading over a wide range of input and ambient temperatures. The system can thus be used with a variety of heat sources including waste heat, solar energy or a fossil fuel. The conceptual design of the MHHP was developed. A national market survey including a study of applications and market sectors was conducted. The technical tasks including conceptual development, thermal and mechanical design, laboratory verification of design and material performance, cost analysis and the detailed design of the Engineering Development Test Unit (EDTU) were performed. As a result of the market study, the temperature upgrade cycle of the MHHP was chosen for development. Operating temperature ranges for the upgrader were selected to be from 70 to 1100 C (160 to 2300 F) for the source heat and 140 to 1900 C (280 to 3750 F) for the product heat.

  10. Optical instrumentation for on-line analysis of chemical processes

    SciTech Connect

    Hartford, A. Jr.; Cremers, D.A.; Loree, T.R.; Quigley, G.P.

    1983-01-01

    Optical diagnostics provide the capability for nonintrusive, on-line, real time analysis of chemical process streams. Several laser-based methods for monitoring fossil energy processes have been evaluated. Among the instrumentation techniques which appear quite promising are coherent anti-Stokes Raman spectroscopy (CARS), laser-induced breakdown spectroscopy (LIBS), and synchronous detection of laser-induced fluorescence (SDLIF). A CARS diagnostic was implemented on a coal gasifier and was successfully employed to measure species concentrations and temperatures within the process stream. The LIBS approach has been used to identify total trace impurities (e.g., Na, K, and S) within a gasifier. Recently, individual components in mixtures of aromatics hydrocarbons have been resolved via the synchronous detection of laser-induced fluorescence. 9 figures.

  11. Complete chemical analysis of aerosol particles in real-time

    SciTech Connect

    Yang, Mo; Reilly, P.T.A.; Gieray, R.A.; Whitten, W.B.; Ramsey, J.M.

    1996-12-31

    Real-time mass spectrometry of individual aerosol particles using an ion trap mass spectrometer is described. The microparticles are sampled directly from the air by a particle inlet system into the vacuum chamber. An incoming particle is detected as it passes through two CW laser beams and a pulsed laser is triggered to intercept the particle for laser ablation ionization at the center of the ion trap. The produced ions are analyzed by the ion trap mass spectrometer. Ions of interest are selected and dissociated through collision with buffer gas atoms for further fragmentation analysis. Real-time chemical analyses of inorganic, organic, and bacterial aerosol articles have been demonstrated. It has been confirmed that the velocity and the size of the incoming particles highly correlate to each other. The performance of the inlet system, particle detection, and preliminary results are discussed.

  12. Bacterial mixture analysis with Raman chemical imaging microspectroscopy

    NASA Astrophysics Data System (ADS)

    Tripathi, Ashish; Jabbour, Rabih E.; Guicheteau, Jason A.; Christesen, Steven D.; Emge, Darren K.; Jensen, Janet L.; Snyder, A. Peter

    2009-05-01

    Raman chemical imaging microspectroscopy (RCIM) is being evaluated as a technology for waterborne pathogen detection. Binary and ternary mixtures including combinations of polystyrene beads, Grampositive Bacillus anthracis and B. atrophaeus spores, B. cereus vegetative cells, and Gram-negative E. coli cells were investigated by RCIM for differentiation and characterization purposes. We have demonstrated the ability of RCIM, in combination with Pearson's cross correlation and multivariate principal components analysis data reduction techniques, to differentiate these components in the same field of view (FOV). Conventional applications of RCIM consist of differentiating relatively broad areas in a FOV. Here, RCIM is expanded in its capabilities to differentiate and distinguish between different micron size species in single particles and clusters of mixed species.

  13. A comparison of the chemical sinks of atmospheric organics in the gas and aqueous phase

    NASA Astrophysics Data System (ADS)

    Epstein, S. A.; Nizkorodov, S. A.

    2012-09-01

    Photochemical reactions represent the main pathway for the removal of non-methane volatile organic compounds (VOCs) in the atmosphere. VOCs may react with hydroxyl radical (OH), the most important atmospheric oxidant, or they can be photolyzed by actinic radiation. In the presence of clouds and fog, VOCs may partition into the aqueous phase where they can undergo aqueous photolysis and/or reaction with dissolved OH. The significance of direct aqueous photolysis is largely uncertain due to the lack of published absorption cross sections and photolysis quantum yields. In light of this, we strive to identify atmospherically relevant VOCs where removal by aqueous photolysis may be a significant sink. The relative importance of different photochemical sinks is assessed by calculating the ratios of the removal rates inside air parcels containing cloud and fog droplets. This relative approach provides useful information in spite of the limited aqueous photolysis data. Results of this work should help guide researchers in identifying molecules that are the most likely to undergo aqueous OH oxidation and photolysis. For example, we find that out of the 27 atmospherically relevant species investigated, the removal of glyceraldehyde and pyruvic acid by aqueous photolysis is potentially an important sink. We also determine the relative magnitudes of these four chemical sinks for the set of relevant organic compounds.

  14. A comparison of the chemical sinks of atmospheric organics in the gas and aqueous phase

    NASA Astrophysics Data System (ADS)

    Epstein, S. A.; Nizkorodov, S. A.

    2012-04-01

    Photochemical reactions represent the main pathway for the removal of non-methane volatile organic compounds (VOCs) in the atmosphere. VOCs may react with hydroxyl radical (OH), the most important atmospheric oxidant, or they can be photolyzed by actinic radiation. In the presence of clouds and fog, VOCs may partition into the aqueous phase where they can undergo aqueous photolysis and/or reaction with dissolved OH. The significance of direct aqueous photolysis is largely uncertain due to the lack of published absorption cross sections and photolysis quantum yields. In light of this, we strive to identify atmospherically relevant VOCs where removal by aqueous photolysis may be a significant sink. The relative importance of different photochemical sinks is assessed by calculating the ratios of the removal rates inside air parcels containing cloud and fog droplets. This relative approach provides useful information in spite of the limited aqueous photolysis data. Results of this work should help guide researchers in identifying molecules that are the most likely to undergo aqueous OH oxidation and photolysis. We find that out of the 27 atmospherically relevant species investigated, the removal of glyceraldehyde and pyruvic acid by aqueous photolysis is potentially an important sink. We also determine the relative magnitudes of these four chemical sinks for the set of relevant organic compounds.

  15. Chemical behavior of the gas-phase pentacoordinated carbonium ion, C2H+7

    NASA Astrophysics Data System (ADS)

    Heck, Albert J. R.; de Koning, Leo J.; Nibbering, Nico M. M.

    1992-09-01

    The uni- and bimolecular chemistry of C2H+7 ions have been studied in the gas phase using the methods of sector and Fourier transform ion cyclotron resonance mass spectrometry. Unimolecular decomposition of the C2H+7 ions predominantly shows the elimination of a hydrogen molecule which proceeds without a significant kinetic energy release. However, the elimination of a hydrogen molecule is found to suffer from a very large isotope effect, which has been rationalized by the difference in Gibbs free energy change for H2, HD and D2 loss from the various isotopomers of protonated ethane. In general, long-lived C2H+7 ions can be generated either by proton transfer to ethane, methyl cation transfer to methane or by association of C2H+5 and H2. Conversely, C2H+7 ions can react as a proton or a methyl cation donor, or eliminate an H2 molecule. In contrast to CH+5, C2H+7 displays an ambident chemical behavior, which shows a balanced competition between a proton and a methyl cation donor. Both the uni- and bimolecular reactivity of C2H+7 reveal that the proton accepted in an exothermic protonation of ethane randomizes with the original hydrogen atoms of ethane. This intramolecular randomization is found to be a very fast process which precedes decomposition of the metastable C2H+7 ions as well as the bimolecular processes of the long-lived C2H+7 ions.

  16. Liquid Phase Chemical Enhanced Oxidation on AlGaAs and Its Application

    NASA Astrophysics Data System (ADS)

    Lee, Kuan-Wei; Wang, Yeong-Her; Houng, Mau-Phon

    2004-07-01

    A new method named the liquid phase chemical enhanced oxidation (LPCEO) technique has been proposed for the oxidation of aluminum gallium arsenide (AlGaAs) near room temperature. The initial stage of AlGaAs oxidation by this method has been investigated. The native oxide film composition is determined on the basis of the results of Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy. Based on current-voltage (I-V) characteristics of the metal-oxide-semiconductor (MOS) structure, the leakage current density is approximately 5× 10-9 A/cm2 at the electric field of 1 MV/cm, and the breakdown field is at least 10 MV/cm after rapid temperature annealing. In addition, the oxide film properties can be improved after thermal annealing based on capacitance-voltage (C-V) measurements. Finally, the application of the new method to the AlGaAs/InGaAs metal-oxide-semiconductor pseudomorphic high-electronic-mobility transistor (MOS-PHEMT) is demonstrated.

  17. Analysis of the gas phase reactivity of chlorosilanes.

    PubMed

    Ravasio, Stefano; Masi, Maurizio; Cavallotti, Carlo

    2013-06-27

    Trichlorosilane is the most used precursor to deposit silicon for photovoltaic applications. Despite of this, its gas phase and surface kinetics have not yet been completely understood. In the present work, it is reported a systematic investigation aimed at determining what is the dominant gas phase chemistry active during the chemical vapor deposition of Si from trichlorosilane. The gas phase mechanism was developed calculating the rate constant of each reaction using conventional transition state theory in the rigid rotor-harmonic oscillator approximation. Torsional vibrations were described using a hindered rotor model. Structures and vibrational frequencies of reactants and transition states were determined at the B3LYP/6-31+G(d,p) level, while potential energy surfaces and activation energies were computed at the CCSD(T) level using aug-cc-pVDZ and aug-cc-pVTZ basis sets extrapolating to the complete basis set limit. As gas phase and surface reactivities are mutually interlinked, simulations were performed using a microkinetic surface mechanism. It was found that the gas phase reactivity follows two different routes. The disilane mechanism, in which the formation of disilanes as reaction intermediates favors the conversion between the most stable monosilane species, and the radical pathway, initiated by the decomposition of Si2HCl5 and followed by a series of fast propagation reactions. Though both mechanisms are active during deposition, the simulations revealed that above a certain temperature and conversion threshold the radical mechanism provides a faster route for the conversion of SiHCl3 into SiCl4, a reaction that favors the overall Si deposition process as it is associated with the consumption of HCl, a fast etchant of Si. Also, this study shows that the formation of disilanes as reactant intermediates promotes significantly the gas phase reactivity, as they contribute both to the initiation of radical chain mechanisms and provide a catalytic route for

  18. Photoacoustic chemical sensing: layered systems and excitation source analysis

    NASA Astrophysics Data System (ADS)

    Marcus, Logan S.; Holthoff, Ellen L.; Pellegrino, Paul M.

    2015-05-01

    Photoacoustic spectroscopy (PAS) is a versatile tool that is well suited for the ranged interrogation of layered samples. We have previously demonstrated standoff photoacoustic (PA) chemical detection of condensed phase samples at one meter distance using an interferometric sensing platform. Current research investigates layered solid samples constructed from a thin layer of energetic material deposited on a substrate. The PA signal from the system, as measured by the interferometer, changes based on the differing optical and mechanical properties of the substrate. This signal variance must be understood in order to develop a sensor capable of detecting trace quantities of hazardous materials independent of the surface. Optical absorption and modal excitation are the two biggest sources of PA signal generated in the sample/substrate system. Finally, the mode of operation of the excitation source is investigated. Most PA sensing paradigms use a quantum cascade laser (QCL) operating in either pulsed or modulated CW mode. We will discuss photoacoustic signal generation with respect to these different operating modes.

  19. Glycomic Analysis of Glycans Released from Glycoproteins Using Chemical Immobilization and Mass Spectrometry

    PubMed Central

    Yang, Shuang; Zhang, Hui

    2014-01-01

    Protein glycosylation is one of most common protein modifications and is involved in many biological activities. N-linked and O-linked glycosylation not only represents abundant glycan modifications, but also are structurally diverse. Mass spectrometry has emerged as a major method for glycomic analysis. However, glycan extraction from proteins and glycan modification are two critical steps in glycomic analysis of glycans using mass spectrometry. In this protocol, we describe a novel and high-throughput method for isolation and modification of glycans from glycoproteins using a chemoenzymatic approach on solid-phase. Proteins are first immobilized to a solid support and unconjugated molecules are washed away; glycans, while still linked to glycoproteins on the solid support, can be treated enzymatically or chemically on solid-phase for glycan derivatization. Glycans are then released from the solid support for analysis by mass spectrometry. The procedures outlined are robust and useful for high-throughput glycomic analysis from complex biological or clinical samples. PMID:25205566

  20. Modeling Biotransformation Using In Vitro Data on Parent-Metabolite Pairs within the ToxCast Phase I Chemical Set

    EPA Science Inventory

    A major focus in toxicology research is the development of new in vitro methods to predict in vivo chemical toxicity. Within the EPA ToxCast program, a broad range of in vitro biochemical and cellular assays have been deployed to profile the biological activity of 320 Phase I che...

  1. Screening ToxCast™ Phase I Chemicals in a Mouse Embryonic Stem Cell Adherent Cell Differentiation and Cytotoxicity (ACDC) Assay

    EPA Science Inventory

    An Adherent Cell Differentiation and Cytotoxicity (ACDC) in vitro assay with mouse embryonic stem cells was used to screen the ToxCast Phase I chemical library for effects on cellular differentiation and cell number. The U.S. Environmental Protection Agency (EPA) established the ...

  2. Biological profiling of the ToxCast Phase II Chemical Library in Primary Human Cell Co-Culture Systems

    EPA Science Inventory

    The U.S. EPA’s ToxCast research project was developed to address the need for high-throughput testing of chemicals and a pathway-based approach to hazard screening. Phase I of ToxCast tested over 300 unique compounds (mostly pesticides and antimicrobials). With the addition of Ph...

  3. MICROBIAL RESPONSES TO IN SITU CHEMICAL OXIDATION, SIX-PHASE HEATING, AND STEAM INJECTION REMEDIATION TECHNOLOGIES IN GROUND WATER

    EPA Science Inventory

    The evaluation of microbial responses to three in situ source removal remedial technologies including permanganate-based in-situ chemical oxidation (ISCO), six-phase heating (SPH), and steam injection (SI) was performed at Cape Canaveral Air Station in Florida. The investigatio...

  4. SITE PROGRAM DEMONSTRATION ECO LOGIC INTERNATIONAL GAS-PHASE CHEMICAL REDUCTION PROCESS, BAY CITY, MICHIGAN TECHNOLOGY EVALUATION REPORT

    EPA Science Inventory

    The SITE Program funded a field demonstration to evaluate the Eco Logic Gas-Phase Chemical Reduction Process developed by ELI Eco Logic International Inc. (ELI), Ontario, Canada. The Demonstration took place at the Middleground Landfill in Bay City, Michigan using landfill wa...

  5. Microarray Technology for Major Chemical Contaminants Analysis in Food: Current Status and Prospects

    PubMed Central

    Zhang, Zhaowei; Li, Peiwu; Hu, Xiaofeng; Zhang, Qi; Ding, Xiaoxia; Zhang, Wen

    2012-01-01

    Chemical contaminants in food have caused serious health issues in both humans and animals. Microarray technology is an advanced technique suitable for the analysis of chemical contaminates. In particular, immuno-microarray approach is one of the most promising methods for chemical contaminants analysis. The use of microarrays for the analysis of chemical contaminants is the subject of this review. Fabrication strategies and detection methods for chemical contaminants are discussed in detail. Application to the analysis of mycotoxins, biotoxins, pesticide residues, and pharmaceutical residues is also described. Finally, future challenges and opportunities are discussed. PMID:23012541

  6. Complex network analysis of phase dynamics underlying oil-water two-phase flows.

    PubMed

    Gao, Zhong-Ke; Zhang, Shan-Shan; Cai, Qing; Yang, Yu-Xuan; Jin, Ning-De

    2016-01-01

    Characterizing the complicated flow behaviors arising from high water cut and low velocity oil-water flows is an important problem of significant challenge. We design a high-speed cycle motivation conductance sensor and carry out experiments for measuring the local flow information from different oil-in-water flow patterns. We first use multivariate time-frequency analysis to probe the typical features of three flow patterns from the perspective of energy and frequency. Then we infer complex networks from multi-channel measurements in terms of phase lag index, aiming to uncovering the phase dynamics governing the transition and evolution of different oil-in-water flow patterns. In particular, we employ spectral radius and weighted clustering coefficient entropy to characterize the derived unweighted and weighted networks and the results indicate that our approach yields quantitative insights into the phase dynamics underlying the high water cut and low velocity oil-water flows. PMID:27306101

  7. Complex network analysis of phase dynamics underlying oil-water two-phase flows

    PubMed Central

    Gao, Zhong-Ke; Zhang, Shan-Shan; Cai, Qing; Yang, Yu-Xuan; Jin, Ning-De

    2016-01-01

    Characterizing the complicated flow behaviors arising from high water cut and low velocity oil-water flows is an important problem of significant challenge. We design a high-speed cycle motivation conductance sensor and carry out experiments for measuring the local flow information from different oil-in-water flow patterns. We first use multivariate time-frequency analysis to probe the typical features of three flow patterns from the perspective of energy and frequency. Then we infer complex networks from multi-channel measurements in terms of phase lag index, aiming to uncovering the phase dynamics governing the transition and evolution of different oil-in-water flow patterns. In particular, we employ spectral radius and weighted clustering coefficient entropy to characterize the derived unweighted and weighted networks and the results indicate that our approach yields quantitative insights into the phase dynamics underlying the high water cut and low velocity oil-water flows. PMID:27306101

  8. Complex network analysis of phase dynamics underlying oil-water two-phase flows

    NASA Astrophysics Data System (ADS)

    Gao, Zhong-Ke; Zhang, Shan-Shan; Cai, Qing; Yang, Yu-Xuan; Jin, Ning-De

    2016-06-01

    Characterizing the complicated flow behaviors arising from high water cut and low velocity oil-water flows is an important problem of significant challenge. We design a high-speed cycle motivation conductance sensor and carry out experiments for measuring the local flow information from different oil-in-water flow patterns. We first use multivariate time-frequency analysis to probe the typical features of three flow patterns from the perspective of energy and frequency. Then we infer complex networks from multi-channel measurements in terms of phase lag index, aiming to uncovering the phase dynamics governing the transition and evolution of different oil-in-water flow patterns. In particular, we employ spectral radius and weighted clustering coefficient entropy to characterize the derived unweighted and weighted networks and the results indicate that our approach yields quantitative insights into the phase dynamics underlying the high water cut and low velocity oil-water flows.

  9. ANALYSIS OF SAMPLES FROM TANK 6F CHEMICAL CLEANING

    SciTech Connect

    Poirier, M.; Fink, S.

    2010-02-02

    Savannah River Remediation (SRR) is preparing Tank 6F for closure. The first step in preparing the tank for closure is mechanical sludge removal. In mechanical sludge removal, personnel add liquid (e.g., inhibited water or supernate salt solution) to the tank to form a slurry. They mix the liquid and sludge with pumps, and transfer the slurry to another tank for further processing. Mechanical sludge removal effectively removes the bulk of the sludge from a tank, but is not able to remove all of the sludge. In Tank 6F, SRR estimated a sludge heel of 5,984 gallons remained after mechanical sludge removal. To remove this sludge heel, SRR performed chemical cleaning. The chemical cleaning included two oxalic acid strikes, a spray wash, and a water wash. SRR conducted the first oxalic acid strike as follows. Personnel added 110,830 gallons of 8 wt % oxalic acid to Tank 6F and mixed the contents of Tank 6F with two submersible mixer pumps (SMPs) for approximately four days. Following the mixing, they transferred 115,903 gallons of Tank 6F material to Tank 7F. The SMPs were operating when the transfer started and were shut down approximately five hours after the transfer started. SRR collected a sample of the liquid from Tank 6F and submitted it to SRNL for analysis. Mapping of the tank following the transfer indicated that 2,400 gallons of solids remained in the tank. SRR conducted the second oxalic acid strike as follows. Personnel added 28,881 gallons of 8 wt % oxalic acid to Tank 6F. Following the acid addition, they visually inspected the tank and transferred 32,247 gallons of Tank 6F material to Tank 7F. SRR collected a sample of the liquid from Tank 6F and submitted it to SRNL for analysis. Mapping of the tank following the transfer indicated that 3,248 gallons of solids remained in the tank. Following the oxalic acid strikes, SRR performed Spray Washing with oxalic acid to remove waste collected on internal structures, cooling coils, tank top internals, and tank

  10. Chemical Composition of Gas-Phase Oxidation Products from Biogenic Sources in the Southeast US during SOAS

    NASA Astrophysics Data System (ADS)

    Stark, H.; Massoli, P.; Thompson, S.; Yatavelli, L. R.; Mohr, C.; Brophy, P.; Murschell, T.; Hu, W.; Canagaratna, M.; Krechmer, J.; Junninen, H.; Hakala, J. P.; Day, D. A.; Campuzano Jost, P.; Palm, B. B.; Ortega, A. M.; Kimmel, J.; Cubison, M.; Lopez-Hilfiker, F.; Thornton, J. A.; Baumann, K.; Edgerton, E.; Farmer, D.; Jimenez, J. L.; Jayne, J. T.; Worsnop, D. R.

    2013-12-01

    Reduced species emitted to the atmosphere are chemically transformed by atmospheric oxidants. The measurement of the large number of resulting oxidized compounds is crucial to understand and quantify these transformation processes. We analyzed datasets from four high-resolution time-of-flight chemical ionization mass spectrometers (HRToF-CIMS) during the Southern Oxidant and Aerosol Study (SOAS) in June and July 2013 at the Alabama Supersite in the Southeast U.S. These datasets allow specification and quantification of the multiple gas-phase compounds produced by chemical oxidation. The mass spectrometers used different reagent ions, nitrate (NO3-), acetate (CH3COO-), and iodide (I-). In this study, we will present the chemical composition of isoprene and terpene oxidation products as measured by the different techniques. When comparing the concentration and composition at different conditions (e.g., time of day, NOx levels, aerosol loading, RH), differences in gas-phase composition provide indications of both the changes in chemical processing arising from the different conditions as well as different sensitivities of the reagent ions. We will discuss these differences in terms of bulk chemical parameters such as carbon oxidation state, carbon number and oxygen-to-carbon ratio.

  11. Stochastic evolution of refractory interstellar dust during the chemical evolution of a two-phase interstellar medium

    NASA Technical Reports Server (NTRS)

    Liffman, Kurt; Clayton, Donald D.

    1989-01-01

    The evolution course of refractoary interstellar dust during the chemical evolution of a two-phase interstellar medium (ISM) is studied using a simple model of the chemical evolution of ISM. It is assumed that, in this medium, the stars are born in molecular clouds, but new nucleosynthesis products and stellar return are entered into a complementary diffuse medium; the well-mixed matter of each interstellar phase is repeatedly cycled stochastically through the complementary phase and back. The dust is studied on a particle-by-particle bases as it is sputtered by shock waves in the diffuse medium, accretes an amorphous mantle of gaseous refractory atoms while its local medium joins the molecular cloud medium, and encounters the possibility of astration within molecular clouds. Results are presented relevant to the size spectrum of accreted mantles, its age spectrum and the distinction among its several lifetimes, depletion factors of refractory atoms in the diffuse gas, and isotopic anomalies.

  12. The existence of amorphous phase in Portland cements: Physical factors affecting Rietveld quantitative phase analysis

    SciTech Connect

    Snellings, Ruben Bazzoni, Amélie Scrivener, Karen

    2014-05-01

    Rietveld quantitative phase analysis has become a widespread tool for the characterization of Portland cement, both for research and production control purposes. One of the major remaining points of debate is whether Portland cements contain amorphous content or not. This paper presents detailed analyses of the amorphous phase contents in a set of commercial Portland cements, clinker, synthetic alite and limestone by Rietveld refinement of X-ray powder diffraction measurements using both external and internal standard methods. A systematic study showed that the sample preparation and comminution procedure is closely linked to the calculated amorphous contents. Particle size reduction by wet-grinding lowered the calculated amorphous contents to insignificant quantities for all materials studied. No amorphous content was identified in the final analysis of the Portland cements under investigation.

  13. Wet chemical methods for producing mixing crystalline phase ZrO2 thin film

    NASA Astrophysics Data System (ADS)

    Pakma, Osman; Özdemir, Cengiz; Kariper, İ. Afşin; Özaydın, Cihat; Güllü, Ömer

    2016-07-01

    The aim of the study is to develop a more economical and easier method for obtaining ZrO2 thin films at lower temperature, unlike the ones mentioned in the literature. For this purpose, wet chemical synthesis methods have been tested and XRD, UV-VIS and SEM analysis of ZrO2 thin films have been performed. At the end of the analysis, we identified the best method and it has been found that the features of the films produced with this method were better than the films produced by using different reagents, as well as the films reported in the literature. Especially it has been observed that the transmittance of the film produced with this method were higher and better than the films in the literature and the others. In addition, refractive index of the film produced with this method was observed to be lower. Moreover, by using the same method Al/ZrO2/p-Si structure has been obtained and it has been compared with Al/p-Si reference structure in terms of electrical parameters.

  14. Chemical hazards analysis of resilient flooring for healthcare.

    PubMed

    Lent, Tom; Silas, Julie; Vallette, Jim

    2010-01-01

    This article addresses resilient flooring, evaluating the potential health effects of vinyl flooring and the leading alternatives-synthetic rubber, polyolefin, and linoleum-currently used in the healthcare marketplace. The study inventories chemicals incorporated as components of each of the four material types or involved in their life cycle as feedstocks, intermediary chemicals, or emissions. It then characterizes those chemicals using a chemical hazard-based framework that addresses persistence and bioaccumulation, human toxicity, and human exposures. PMID:21165873

  15. Chemical analysis and potential health risks of hookah charcoal.

    PubMed

    Elsayed, Yehya; Dalibalta, Sarah; Abu-Farha, Nedal

    2016-11-01

    Hookah (waterpipe) smoking is a very common practice that has spread globally. There is growing evidence on the hazardous consequences of smoking hookah, with studies indicating that its harmful effects are comparable to cigarette smoking if not worse. Charcoal is commonly used as a heating source for hookah smoke. Although charcoal briquettes are thought to be one of the major contributors to toxicity, their composition and impact on the smoke generated remains largely unidentified. This study aims to analyze the elemental composition of five different raw synthetic and natural charcoals by using Carbon-Hydrogen-Nitrogen (CHN) analysis, inductively coupled plasma (ICP), and scanning electron microscopy coupled with energy dispersive X-Ray spectrometry (SEM-EDS). Elemental analysis showed that the raw charcoals contain heavy metals such as zinc, iron, cadmium, vanadium, aluminum, lead, chromium, manganese and cobalt at concentrations similar, if not higher than, cigarettes. In addition, thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS) was used to analyze the chemical composition of the smoke produced from burning the charcoal samples. The smoke emitted from charcoal was found to be the source of numerous compounds which could be hazardous to health. A total of seven carcinogens, 39 central nervous system depressants and 31 respiratory irritants were identified. PMID:27343945

  16. Chemical analysis of Argonne premium coal samples. Bulletin

    SciTech Connect

    Palmer, C.A.

    1997-11-01

    Contents: The Chemical Analysis of Argonne Premium Coal Samples: An Introduction; Rehydration of Desiccated Argonne Premium Coal Samples; Determination of 62 Elements in 8 Argonne Premium Coal Ash Samples by Automated Semiquantitative Direct-Current Arc Atomic Emission Spectrography; Determination of 18 Elements in 5 Whole Argonne Premium Coal Samples by Quantitative Direct-Current Arc Atomic Emission Spectrography; Determination of Major and Trace Elements in Eight Argonne Premium Coal Samples (Ash and Whole Coal) by X-Ray Fluorescence Spectrometry; Determination of 29 Elements in 8 Argonne Premium Coal Samples by Instrumental Neutron Activation Analysis; Determination of Selected Elements in Coal Ash from Eight Argonne Premium Coal Samples by Atomic Absorption Spectrometry and Atomic Emission Spectrometry; Determination of 25 Elements in Coal Ash from 8 Argonne Premium Coal Samples by Inductively Coupled Argon Plasma-Atomic Emission Spectrometry; Determination of 33 Elements in Coal Ash from 8 Argonne Premium Coal Samples by Inductively Coupled Argon Plasma-Mass Spectrometry; Determination of Mercury and Selenium in Eight Argonne Premium Coal Samples by Cold-Vapor and Hydride-Generation Atomic Absorption Spectrometry; Determinaton of Carbon, Hydrogen, and Nitrogen in Eight Argonne Premium Coal Samples by Using a Gas Chromatographic Analyzer with a Thermal Conductivity Detector; and Compilation of Multitechnique Determinations of 51 Elements in 8 Argonne Premium Coal Samples.

  17. Structural analysis of photosystem I polypeptides using chemical crosslinking

    NASA Technical Reports Server (NTRS)

    Armbrust, T. S.; Odom, W. R.; Guikema, J. A.; Spooner, B. S. (Principal Investigator)

    1994-01-01

    Thylakoid membranes, obtained from leaves of 14 d soybean (Glycine max L. cv. Williams) plants, were treated with the chemical crosslinkers glutaraldehyde or 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide (EDC) to investigate the structural organization of photosystem I. Polypeptides were resolved using lithium dodecyl sulfate polyacrylamide gel electrophoresis, and were identified by western blot analysis using a library of polyclonal antibodies specific for photosystem I subunits. An electrophoretic examination of crosslinked thylakoids revealed numerous crosslinked products, using either glutaraldehyde or EDC. However, only a few of these could be identified by western blot analysis using subunit-specific polyclonal antibodies. Several glutaraldehyde dependent crosslinked species were identified. A single band was identified minimally composed of PsaC and PsaD, documenting the close interaction between these two subunits. The most interesting aspect of these studies was a crosslinked species composed of the PsaB subunit observed following EDC treatment of thylakoids. This is either an internally crosslinked species, which will provide structural information concerning the topology of the complex PsaB protein, a linkage with a polypeptide for which we do not yet have an immunological probe, or a masking of epitopes by the EDC linkage at critical locations in the peptide which is linked to PsaB.

  18. A Novel Inlet System for On-line Chemical Analysis of Semi-Volatile Submicron Particulate Matter

    NASA Astrophysics Data System (ADS)

    Wisthaler, A.; Eichler, P.; Müller, M.; D'anna, B.

    2014-12-01

    We herein present the concept of a novel modular inlet system that allows using gas-phase analyzers for on-line chemical characterization of semi-volatile submicron particles. The "Chemical analysis of aerosol on-line" (CHARON) inlet consists of a gas-phase denuder for stripping off gas-phase analytes, an aerodynamic lens for particle enrichment in the sampling flow and a thermo-desorption unit for particle volatilization prior to chemical analysis. We coupled the CHARON inlet to a proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS) which quantitatively detects most organic analytes and ammonia. The combined set-up measures submicron organic and ammonium nitrate/sulfate particles online. Proof-of-principle studies were carried out for demonstrating the analytical power of the new set-up in analyzing primarily emitted and secondarily generated particles. A promising future application is the study of the partitioning of organic compounds between the gas and the particulate phase.

  19. A novel inlet system for on-line chemical analysis of semi-volatile submicron particulate matter

    NASA Astrophysics Data System (ADS)

    Eichler, P.; Müller, M.; D'Anna, B.; Wisthaler, A.

    2014-09-01

    We herein present the concept of a novel modular inlet system that allows using gas-phase analyzers for on-line chemical characterization of semi-volatile submicron particles. The "chemical analysis of aerosol on-line" (CHARON) inlet consists of a gas-phase denuder for stripping off gas-phase analytes, an aerodynamic lens for particle enrichment in the sampling flow and a thermo-desorption unit for particle volatilization prior to chemical analysis. We coupled the CHARON inlet to a proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS) which quantitatively detects most organic analytes and ammonia. The combined set-up measures submicron organic and ammonium nitrate/sulfate particles online. Two proof-of-principle studies were carried out for demonstrating the analytical power of the new set-up in analyzing primarily emitted and secondarily generated particles. Oxygenated organics and their partitioning between the gas and the particulate phase were observed from the reaction of limonene with ozone. Abundant quasi-molecular ions of organic particulate constituents were observed when submicron particles were sampled from diluted mainstream cigarette smoke.

  20. Flow Injection Analysis and Liquid Chromatography for Multifunctional Chemical Analysis (MCA) Systems

    ERIC Educational Resources Information Center

    Mayo, Ana V.; Loegel, Thomas N.; Bretz, Stacey Lowery; Danielson, Neil D.

    2013-01-01

    The large class sizes of first-year chemistry labs makes it challenging to provide students with hands-on access to instrumentation because the number of students typically far exceeds the number of research-grade instruments available to collect data. Multifunctional chemical analysis (MCA) systems provide a viable alternative for large-scale…

  1. International organization for standardization (ISO) 9000 and chemical agent standard analytical reference material (SASARM) quality system development and implementation. Phase 1. Final report, April 1993-June 1994

    SciTech Connect

    Turley, S.D.

    1994-09-01

    U.S. Army Dugway Proving Ground (DPG) is in the process of developing an International Organization for Standardization (ISO) 9000 quality assurance (QA) system and a Chemical Agent Standard Analytical Reference Material (CASARM) QA program. Phase I of this process consisted of analyzing the current DPG QA system, defining the structure of the new QA system, determine how the ISO 9000 and the CASARM systems will interact, develop the new QA system and implementation plan, and develop the CASARM program and begin implementation. The initial phases of the system design and synthesis met the objectives established for Phase I of this methodology project. Phase II will complete the functional analysis, system design, and prototype implementation. The prototype will be analyzed for weaknesses in operation, personnel and equipment requirements, software, and cost effectiveness. The system will be modified, if needed, and implemented across the Materiel Test Directorate. The final stage of this methodology will be to achieve ISO 9000 registration. International Organization for Standardization(ISO) 9000, Chemical Agent Standard Analytical Reference Material(CASARM), Standardized Quality Assurance(QA), QA/Quality Control(QC).

  2. Phase transition analysis of the dynamic instability of microtubules

    NASA Astrophysics Data System (ADS)

    Yarahmadian, Shantia; Yari, Masoud

    2014-09-01

    This paper provides the phase transition analysis of a reaction diffusion equations system modelling the dynamic instability of microtubules (MTs). For this purpose, we have generalized the macroscopic model studied by Mourão et al (2011 Comput. Biol. Chem. 35 269-81). This model investigates the interaction between the MT nucleation, the essential dynamics parameters and extinction, and their impact on the stability of the system. The considered framework encompasses a system of partial differential equations for the elongation and shortening of MTs, where the rates of elongation as well as the lifetimes of the elongating shortening phases are linear functions of GTP-tubulin concentration. In a novel way, this paper investigates the stability analysis and provides a bifurcation analysis for the dynamic instability of MTs in the presence of diffusion and all of the fundamental dynamics parameters. Our stability analysis introduces the phase transition method as a new mathematical tool in the study of MT dynamics. The mathematical tools introduced to handle the problem should be of general use.

  3. Quantum chemical prediction of redox reactivity and degradation pathways for aqueous phase contaminants: an example with HMPA.

    PubMed

    Blotevogel, Jens; Borch, Thomas; Desyaterik, Yury; Mayeno, Arthur N; Sale, Tom C

    2010-08-01

    Models used to predict the fate of aqueous phase contaminants are often limited by their inability to address the widely varying redox conditions in natural and engineered systems. Here, we present a novel approach based on quantum chemical calculations that identifies the thermodynamic conditions necessary for redox-promoted degradation and predicts potential degradation pathways. Hexamethylphosphoramide (HMPA), a widely used solvent and potential groundwater contaminant, is used as a test case. Its oxidation is estimated to require at least iron-reducing conditions at low to neutral pH and nitrate-reducing conditions at high pH. Furthermore, the transformation of HMPA by permanganate is predicted to proceed through sequential N-demethylation. Experimental validation based on LC/TOF-MS analysis confirms the predicted pathways of HMPA oxidation by permanganate to phosphoramide via the formation of less methylated as well as singly and multiply oxygenated reaction intermediates. Pathways predicted to be thermodynamically or kinetically unfavorable are similarly absent in the experimental studies. Our newly developed methodology will enable scientists and engineers to estimate the favorability of contaminant degradation at a specific field site, suitable approaches to enhance degradation, and the persistence of a contaminant and its reaction intermediates. PMID:20608732

  4. Equilibrium structure and relative stability of glyceraldehyde conformers: Gas-phase electron diffraction (GED) and quantum-chemical studies

    NASA Astrophysics Data System (ADS)

    Vogt, Natalja; Atavin, Evgenii G.; Rykov, Anatolii N.; Popov, Evgenii V.; Vilkov, Lev V.

    2009-11-01

    For the first time, the five dimensional (5-D) analysis of potential energy surface (PES) from quantum-chemical calculations was carried out to predict reliably the various glyceraldehyde (GLA) conformers. 36 conformers with relative stabilities up to 38 kJ/mol were found in the B3LYP approximation. According to results of MP2/cc-pVQZ calculations, the molecule exists at the experimental temperature of 388 K as a mixture of five conformers in the ratio I:II:III:IV:V = 63:18:4:10:5. Contrary to the theoretical conclusion of Lovas et al., the conformer IV is predicted to be more stable than the conformer III. Our result can explain why the conformer IV could be detected in the microwave (MW) spectroscopic experiment by Lovas et al., whereas the conformer III could not. For the first time, thermal-average and equilibrium structural parameters of GLA (main conformer) have been determined from gas-phase electron diffraction (GED) data. Vibrational corrections to the experimental bond lengths were determined using quadratic and cubic force constants from high-level ab initio calculations (MP2/cc-pVTZ). It was shown that the experimental intensities are sensitive to the contribution of the second conformer (27(15)%). Rotational constants calculated from MP2/cc-pVQZ geometries were found to be in excellent agreement with the experimental rotational constants corrected for anharmonic effects.

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

    SciTech Connect

    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. Chemical abuse in the elderly: evidence from hair analysis.

    PubMed

    Kintz, Pascal; Villain, Marion; Cirimele, Vincent

    2008-04-01

    The use of a drug to modify a person's behavior for criminal gain is not a recent phenomenon. However, the recent increase in reports of drug-facilitated crimes (sexual assault, robbery) has caused some alarm in the general public. Drugs involved can be pharmaceuticals such as benzodiazepines (flunitrazepam, lorazepam, clonazepam), hypnotics (zopiclone, zolpidem), sedatives (neuroleptics, some antihistamines), or anesthetics (GHB, ketamine); drugs of abuse such as cannabis, ecstasy, or LSD; or, more often, ethanol. Mistreatment of older people, whether it is abuse or neglect, can be classified as physical, psychologic, or financial/material. Several types of mistreatment may occur simultaneously. Very few data are available in the international literature. It seems that mental abuse and neglect are more frequent, but physical abuse such as beating, pushing, kicking, and possibly sexual abuse have also been reported. Drugs used to facilitate sexual assaults can be difficult to detect (active products at low dosages, chemical instability), can possess amnesic properties, and can be rapidly cleared from the body (short half-life). In these situations, blood, or even urine, can be inadequate. This is the reason why some laboratories have developed an original approach based on hair testing. Hair was suggested as a valuable specimen in situations in which, as a result of a delay in reporting the crime, natural processes have eliminated the drug from typical biologic specimens. Hair analysis may be a useful adjunct to conventional drug testing in sexual assault. It should not be considered as an alternative to blood and urine analyses, but as a complement. Mass spectrometry/mass spectrometry technologies appear to be required for analyses in drug-facilitated cases. The experience of the authors is presented in cases involving the elderly and chemical poisoning. PMID:18367982

  7. Self-assembled monolayers and chemical derivatization of Ba 0.5Sr 0.5TiO 3 thin films: Applications in phase shifter devices

    NASA Astrophysics Data System (ADS)

    Morales-Cruz, Angel L.; Keuls, Fred W. Van; Miranda, Félix A.; Cabrera, Carlos R.

    2005-11-01

    Thin films of barium strontium titanate (Ba 1- xSr x TiO 3 (BSTO)) have been used in coupled microstrip phase shifters (CMPS) for possible insertion in satellite and wireless communication platforms primarily because of their high dielectric constant, low loss, large tunability, and good structural stability. In an attempt to improve the figure of merit K (phase shift °/dB of loss) of phase shifters, modification of the metal/BSTO interface of these devices has been done through surface modification of the BSTO layer using a self-assembled monolayer approach. The impact of this nanotechnology promises to reduce RF losses by improving the quality of the metal/BSTO interface. In this study, compounds such as 3-mercaptopropyltrimethoxysilane (MPS), 16-mercaptohexadecanois acid (MHDA) and 3-mercaptopropionic acid (MPA) were used to form the self-assembled monolayers on the BSTO surface. As a result of the previous modification, chemical derivatization of the self-assembled monolayers was done in order to increase the chain length. Chemical derivatization was done using 3-aminopropyltrimethoxysilane (APS) and 16-mercaptohexadecanoic acid. Surface chemical analysis was done to reveal the composition of the derivatization via X-ray photoelectron spectroscopy (XPS) and Fourier Transform Infrared (FT-IR). Low and high frequencies measurements of phase shifters were done in order measure the performance of these devices for insertion in antennas. X-ray photoelectron spectroscopy characterization of modified BSTO thin films with MPS showed a binding energy peak at 162.9 eV, indicative of a possible S sbnd O interaction: sulfur of the mercapto compound, MPS, used to modify the surface with the oxygen site of the BSTO thin film. This interaction is at higher binding energies compared with the thiolate interaction. This behavior is observed with the other mercapto compounds such as: MHDA and MPA. An FT-IR analysis present a band at 780 cm -1, which is characteristic of an O

  8. Meta-Analysis of the Chemical and Non-Chemical Stressors Affecting Childhood Obesity

    EPA Science Inventory

    Worldwide, approximately 42 million children under the age of 5 years are considered overweight or obese. While much research has focused on individual behaviors impacting obesity, little research has emphasized the complex interactions of numerous chemical and non-chemical stres...

  9. Nitric Oxide Chemical Donor Affects the Early Phases of In Vitro Wound Healing Process.

    PubMed

    La Torre, Cristina; Cinque, Benedetta; Lombardi, Francesca; Miconi, Gianfranca; Palumbo, Paola; Evtoski, Zoran; Placidi, Giuseppe; Fanini, Donatella; Cimini, Anna Maria; Benedetti, Elisabetta; Giuliani, Maurizio; Cifone, Maria Grazia

    2016-10-01

    An artificial wound in a confluent monolayer of human keratinocyte HaCaT cells or mouse embryo fibroblast Swiss NIH 3T3 cells was used to analyze the effects of the nitric oxide (NO) chemical donor, S-nitroso-N-acetylpenicillamine (SNAP). SNAP exposure promoted an enhanced rate of wound closure and accelerated motility of both keratinocytes and fibroblasts compared to control cells. The wounded monolayer cultures of HaCaT and NIH 3T3 cells, treated with or without SNAP, were monitored under a phase contrast microscope. Structural and ultrastructural modifications were analyzed by scanning electron microscopy (SEM). The images were captured by a digital camera at different time points (0-28 h) and the wound area was analyzed through software included in Matlab®. As early as 15 min, SNAP induced significant cytoskeletal remodeling, as shown by immunostaining (phalloidin-labelling), which in turn was associated with increased filopodium number and length rise. NO donor treatment also induced overexpression of Ki-67 protein, a typical marker of cell proliferation, as shown by immunostaining. Both SNAP-induced migration and proliferation were antagonized by the NO-sensitive GC inhibitor 1H-[1,2,4]oxadiazolo[-4,3-a]quinoxalin-1-one (ODQ), which suggests activation of the NO/cGMP signalling cascade in the observed SNAP-induced effects in the early stages of the healing process. Moreover, we provide evidence that PPAR-β antagonist (GSK0660) may interfere with NO-mediated wound healing process. J. Cell. Physiol. 231: 2185-2195, 2016. © 2016 Wiley Periodicals, Inc. PMID:26841260

  10. Augmented preexcitation assessed by scintigraphic phase analysis during atrial pacing

    SciTech Connect

    Botvinick, E.; Dae, M.W.; Scheinman, M.; Davis, J.; Schechtmann, N.; O'Connell, W.; Faulkner, D.; Iskikian, J.

    1985-05-01

    To assess the ability of phase analysis to demonstrate changes in the degrees of preexcitation(P), blood pool scintigraphy was performed at rest and with atrial pacing(AP) in 9 patients(PTS) with WPW and normal ventricular function. There were 6 PTS with left lateral and 3 with right lateral bypass pathways(BP) confirmed on electrophysiologic study(EPS). In 6 PTS with minimal P at rest, ventricular phase patterns were symmetrical and earliest phase single(PA) occurred simultaneously in the septum and at the site of the BP. The site of earliest PA in the remaining PTS occurred at the BP with a difference in mean ventricular PA of 5.2/sup 0/. Additionally, PA moved the site of latest PA the site of ''fusion,'' away from the BP again consistent with augmented P, and widened the QRS complex from a mean of .10 to .12 secs. Phase analysis can demonstrate dynamic changes in the level of P and may complement EPS in the evaluation of these disorders.

  11. Enantiospecific Chemical Mixture Analysis via Microwave Spectroscopy of Buffer Gas Cooled Samples

    NASA Astrophysics Data System (ADS)

    Patterson, David; Schnell, Melanie; Doyle, John

    2013-05-01

    We present experimental results demonstrating a sensitive, highly specific chemical analyzer via Fourier transform microwave (FTMW) spectroscopy of molecular samples cooled via buffer gas cooling to about 7 K. Room temperature spectroscopic methods are routinely used to identify and quantify small and medium sized molecules. These methods fail for larger molecules, which at room temperature occupy hundreds of thousands of ro-vibrational states, leading to broad spectral features composed of a large number of weak, unresolved lines. In contrast, samples cooled to a few degrees K exhibit qualitatively simpler spectra, composed of many fewer and much stronger resolvable, narrow lines. Here we show that a continuous, cold buffer gas cooled source provides an attractive source for a spectroscopy based chemical mixture analyzer. In addition, we will present novel extensions to FTMW which render it sensitive to the chirality of the analyte. In this work, opposite enantiomers are distinguished via a change in the phase of the emitted microwave radiation. This technique provides a robust, general, chirally sensitive chemical analyzer, and is the first demonstration of microwave spectroscopy applied to chiral analysis.

  12. Analysis of Phase Separation in Czochralski Grown Single Crystal Ilmenite

    NASA Technical Reports Server (NTRS)

    Wilkins, R.; Powell, Kirk St. A.; Loregnard, Kieron R.; Lin, Sy-Chyi; Muthusami, Jayakumar; Zhou, Feng; Pandey, R. K.; Brown, Geoff; Hawley, M. E.

    1998-01-01

    Ilmenite (FeTiOs) is a wide bandgap semiconductor with an energy gap of 2.58 eV. Ilmenite has properties suited for radiation tolerant applications, as well as a variety of other electronic applications. Single crystal ilmenite has been grown from the melt using the Czochralski method. Growth conditions have a profound effect on the microstructure of the samples. Here we present data from a variety of analytical techniques which indicate that some grown crystals exhibit distinct phase separation during growth. This phase separation is apparent for both post-growth annealed and unannealed samples. Under optical microscopy, there appear two distinct areas forming a matrix with an array of dots on order of 5 pm diameter. While appearing bright in the optical micrograph, atomic force microscope (AFM) shows the dots to be shallow pits on the surface. Magnetic force microscope (MFM) shows the dots to be magnetic. Phase identification via electron microprobe analysis (EMPA) indicates two major phases in the unannealed samples and four in the annealed samples, where the dots appear to be almost pure iron. This is consistent with micrographs taken with a scanning probe microscope used in the magnetic force mode. Samples that do not exhibit the phase separation have little or no discernible magnetic structure detectable by the MFM.

  13. Analysis of the chemical and physical properties of combustion aerosols: Properties overview

    EPA Science Inventory

    Aerosol chemical composition is remarkably complex. Combustion aerosols can comprise tens of thousands of organic compounds and fragments, refractory carbon, metals, cations, anions, salts, and other inorganic phases and substituents [Hays et al., 2004]. Aerosol organic matter no...

  14. Analysis of SBIR phase I and phase II review results at the National Institutes of Health.

    PubMed

    Vener, K J; Calkins, B M

    1991-09-01

    A cohort of phase I and phase II summary statements for the SBIR grant applications was evaluated to determine the strengths and weaknesses in approved and disapproved applications. An analysis of outcome variables (disapproval or unfunded status) was examined with respect to exposure variables (strengths or shortcomings). Logistic regression models were developed for comparisons to measure the predictive value of shortcomings and strengths to the outcomes. Disapproved phase I results were compared with an earlier 1985 study. Although the magnitude of the frequencies of shortcomings was greater in the present study, the relative rankings within shortcoming class were more alike than different. Also, the frequencies of shortcomings were, with one exception, not significantly different in the two studies. Differences in the summary statement review may have accounted for some differences observed between the 1985 data and results of the present study. Comparisons of Approved/Disapproved and Approved-Unfunded/Funded yielded the following observations. For phase I applicants, a lack of a clearly stated, testable hypothesis, a poorly qualified or described investigative team, and inadequate methodological approaches contributed significantly (in that order) to a rating of disapproval. A critical flaw for phase II proposals was failure to accomplish objectives of the phase I study. Methodological issues also dominate the distinctions in both comparison groups. A clear result of the data presented here and that published previously is that SBIR applicants need continuing assistance to improve the chances of their success. These results should serve as a guide to assist NIH staff as they provide information to prospective applicants focusing on key elements of the application. A continuing review of the SBIR program would be helpful to evaluate the quality of the submitted science. PMID:1916087

  15. Dependence on Crystal Size of the Nanoscale Chemical Phase Distribution and Fracture in LixFePO₄.

    PubMed

    Yu, Young-Sang; Kim, Chunjoong; Shapiro, David A; Farmand, Maryam; Qian, Danna; Tyliszczak, Tolek; Kilcoyne, A L David; Celestre, Rich; Marchesini, Stefano; Joseph, John; Denes, Peter; Warwick, Tony; Strobridge, Fiona C; Grey, Clare P; Padmore, Howard; Meng, Ying Shirley; Kostecki, Robert; Cabana, Jordi

    2015-07-01

    The performance of battery electrode materials is strongly affected by inefficiencies in utilization kinetics and cycle life as well as size effects. Observations of phase transformations in these materials with high chemical and spatial resolution can elucidate the relationship between chemical processes and mechanical degradation. Soft X-ray ptychographic microscopy combined with X-ray absorption spectroscopy and electron microscopy creates a powerful suite of tools that we use to assess the chemical and morphological changes in lithium iron phosphate (LiFePO4) micro- and nanocrystals that occur upon delithiation. All sizes of partly delithiated crystals were found to contain two phases with a complex correlation between crystallographic orientation and phase distribution. However, the lattice mismatch between LiFePO4 and FePO4 led to severe fracturing on microcrystals, whereas no mechanical damage was observed in nanoplates, indicating that mechanics are a principal driver in the outstanding electrode performance of LiFePO4 nanoparticles. These results demonstrate the importance of engineering the active electrode material in next generation electrical energy storage systems, which will achieve theoretical limits of energy density and extended stability. This work establishes soft X-ray ptychographic chemical imaging as an essential tool to build comprehensive relationships between mechanics and chemistry that guide this engineering design. PMID:26061698

  16. Amplitude-Phase Analysis of Cosmic Microwave Background Maps

    NASA Astrophysics Data System (ADS)

    Novikov, D.; Naselsky, P.; Silk, J.

    We suggest the amplitude-phase analysis (APA) as a new method for the CMB image reconstruction. This method has been adopted for any kind of possible noise in the CMB observational data ( like point sources, dust emission, pixel and radiometer noise and so on). The important advantage of our scheme is that unlike other methods the phase analysis doesn't require any information about the expected CMB power spectra to subtract the noise. The only assumption we made is that the initial cosmological signal has a Gaussian nature. This method is very efficient computationally because it requires only O(Nln (N)) operations, where N is the number of pixels. Therefore, the full advantage of our scheme can be reached on very large data sets. Its efficiency has been successfully tested on simulated signals corresponding to MAP, PLANCK and RATAN-600 angular resolutions. P. Naselsky (TAC, Denmark), I. Novikov (TAC, Denmark)

  17. Phase Resolved X-ray Spectral Analysis of Soft IPs

    NASA Astrophysics Data System (ADS)

    Pekon, Yakup

    2016-07-01

    As a subclass of Cataclysmic Variables, Intermediate Polars (IPs) are magnetic systems which mainly show hard X-ray emission. However, there have been an increasing number of systems that also show a soft emission component arising from reprocessed X-rays from the white dwarf limbs. Due to their relatively short periods, they pose as good canditates to perform phase resolved analysis. In this work, X-ray phase resolved spectral analysis of selected IPs with soft X-ray emission components (such as PQ Gem, V2069 Cyg etc.) over the orbital and/or spin periods will be presented. The analyses will help a better understanding of the complex absorption mechanisms and the nature of the soft X-ray emissions in soft IPs.

  18. Chemical agent identification by field-based attenuated total reflectance infrared detection and solid-phase microextraction.

    PubMed

    Bryant, Chet K; LaPuma, Peter T; Hook, Gary L; Houser, Eric J

    2007-03-15

    Attenuated total reflectance Fourier transform infrared (ATR-FT-IR) spectroscopy is used to identify liquid and solid-phase chemicals. This research examines the feasibility of identifying vapor-phase chemicals using a field-portable ATR-FT-IR spectrometer (TravelIR) combined with solid-phase microextraction (SPME). Two nerve agent simulants, diisopropyl methylphosphonate (DIMP) and di-methyl methylphosphonate (DMMP), and three sorbent polymers were evaluated. Each polymer was deposited as a thin film on the instrument's sampling interface to partition and concentrate the simulants from air samples prepared in Tedlar bags. The lowest vapor concentrations identified were 50 ppb (v/v) (DIMP) and 250 ppb (v/v) (DMMP). The ATR-FT-IR instrument demonstrated a linear response at concentrations of 1 ppm (v/v) and below. Increasing the sample exposure time, the sample air velocity, and the film thickness was demonstrated to increase the amount of analyte extracted from the air sample. This research demonstrates that it is feasible to use a portable ATR-FT-IR spectrometer with SPME sampling to detect and identify vapor-phase chemicals. PMID:17284014

  19. Chemical model for cement-based materials: Thermodynamic data assessment for phases other than C-S-H

    SciTech Connect

    Blanc, Ph.; Bourbon, X.; Lassin, A.; Gaucher, E.C.

    2010-09-15

    In the context of waste confinement, concrete may be used both as a confinement and as a building material. Concerning radwaste, the heat released during radioactive decay will modify the equilibrium constants of the minerals forming the concrete. The present work aims to elucidate the temperature dependency of the thermodynamic functions related to minerals from the concrete or associated with some of its degradation products. A large set of experimental data has been collected, for the chemical systems SO{sub 3}-Al{sub 2}O{sub 3}-CaO-CO{sub 2}-Cl-H{sub 2}O and SiO{sub 2}-Al{sub 2}O{sub 3}-CaO-H{sub 2}O, including iron and magnesium bearing phases. Most of the data collected concern experiments in aqueous media but results from calorimetric studies were also included, when available. Based on selected thermodynamic properties for each phase, predominance diagrams were drawn for the chemical elements listed above. Phase relations reported into predominance diagram appear rather consistent with most of the literature results. The case of katoite has been especially discussed, because it shows inconsistencies with respect to a hydrogarnet-grossular solid solution and with respect to phase relations reported into already published works. Finally, we underline the chemical compatibility of Portland cement pastes with carbonate aggregates, compared to silicates, for long-term storage applications.

  20. Reversible Semiconducting-to-Metallic Phase Transition in Chemical Vapor Deposition Grown Monolayer WSe2 and Applications for Devices

    NASA Astrophysics Data System (ADS)

    Ma, Yuqiang; Liu, Bilu; Zhang, Anyi; Chen, Liang; Fathi, Mohammad; Shen, Chenfei; Abbas, Ahmad; Ge, Mingyuan; Mecklenburg, Matthew; Zhou, Chongwu; Usc Nanolab Team

    Two-dimensional (2D) semiconducting monolayer transition metal dichalcogenides (TMDCs) have stimulated lots of interest because they are direct bandgap materials that have reasonably good mobility values. However, contact between most metals and semiconducting TMDCs like 2H phase WSe2 is highly resistive, thus degrading the performance of field effect transistors (FETs) fabricated with WSe2 as active channel materials. We applied a phase engineering method to chemical vapor deposition (CVD) grown monolayer 2H-WSe2 and demonstrated semiconducting-to-metallic phase transition in atomically thin WSe2. We have also shown that metallic phase WSe2 can be converted back to semiconducting phase, demonstrating the reversibility of this phase transition. In addition, we fabricated FETs based on these CVD-grown WSe2 flakes with phase-engineered metallic 1T-WSe2 as contact regions and intact semiconducting 2H-WSe2 as active channel materials. The device performance is substantially improved with metallic phase source/drain electrodes, showing on/off current ratios of 107 and mobilities up to 66 cm2/Vs for monolayer WSe2. PI name: Chongwu Zhou.

  1. ENHANCED SOURCE REMOVAL OF NONAQUEOUS PHASE LIQUID CONTAMINANTS BY CHEMICAL-BASED FLOODING

    EPA Science Inventory

    Nonaqueous phase liquids (NAPLs) such as gasoline and halogenated solvents (trichloroethylene (TCE) and teterachloroethylene (PCE), etc) enter the subsurface after a spill, or from leaking underground storage tanks. The presence of residual dense nonaqueous phase liquids (DNAPL) ...

  2. Analysis of Mineral Assemblages Containing Unstable Hydrous Phases

    NASA Astrophysics Data System (ADS)

    Vaniman, D. T.; Wilson, S. A.; Bish, D. L.; Chipera, S.

    2011-12-01

    Minerals in many environments can be treated as durable phases that preserve a record of their formation. However many minerals, especially those with hydrogen-bonded H2O molecules as part of their structure, are ephemeral and are unlikely to survive disturbance let alone removal from their environment of formation. Minerals with exceptionally limited stability such as meridianiite (Mg-sulfate 11 hydrate), ikaite (Ca-carbonate 6 hydrate), and mirabilite (Na-sulfate 10 hydrate) are very susceptible to destabilization during analysis, and even modest changes in temperature or relative humidity can lead to change in hydration state or deliquescence. The result may be not only loss of the salt hydrate but dissolution of other salts present, precipitation of new phases, and ion exchange between the concentrated solution and otherwise unaffected phases. Exchange of H2O molecules can also occur in solid-vapor systems without any liquid involvement; moreover, recent work has shown that cation exchange between smectite and sulfate hydrates can occur without any liquid phase present other than a presumed thin film at the salt-silicate interface. Among hydrous silicates, clay minerals are susceptible to cation exchange and similar alteration can be expected for zeolites, palagonite, and possibly other hydrous silicate alteration products. Environmentally sensitive phases on Mars, such as meridianiite, may occur at higher latitudes or in the subsurface where permafrost may be present. Accurate determination of the presence and paragenesis of such minerals will be important for understanding the near-surface hydrogeology of Mars, and in situ analysis may be the only way to obtain this information. Access to the subsurface may be required, yet the act of exposure by excavation or drilling can itself lead to rapid degradation as the sample is exposed or brought to the surface for analysis. Mars is not the only body with which to be concerned, for similar concerns can be raised

  3. Mathematical Methods for the Analysis of Polycrystal Phase Evolutions

    NASA Astrophysics Data System (ADS)

    Zlokazov, V. B.; Bobrikov, I. A.; Balagurov, A. M.

    2016-02-01

    Two methods for an automatic analysis of the temporal evolution of a multiphase polycrystalline sample are described: The Upeak method, analyzing the spectra formally, i.e., carrying the peak search in them, and so describing the evolution in terms of spectral peaks, or having made additionally the autoindexing of the found peaks, preparing the crystallographic information for the Rietveld analysis. The Rietveld method, using an already available crystallographic information about the phase reflections, and describing the unit cell and atomic characteristics of each phase, and the mutual phase contributions to the total intensity for each item of the analyzed sequence of neutron scattering spectra. The paper describes difficulties of an automatic analysis securing the convergence of a non-linear and at the same time non-stationary fitting. The evolution of the polycrystalline compound CuFe2O4 with the temperature T in the range from 300 to 500 degrees Celsius illustrates the performance of the methods.

  4. Finite element analysis of phase-change storage media

    SciTech Connect

    Jabbar, M.; Najafi, M.

    1995-12-31

    The objective of this study is to predict the cooling curve for the storage tank of a clathrate (crystalline compounds made of gaseous refrigerant and water) thermal energy storage system using finite element analysis. The analysis involve modeling of a storage medium which changes its phase from liquid to solid within the storage tank. The solidification of the storage medium takes place during the storage tank`s heat extraction simulation process (charging process). The storage media in this study are Refrigerant 134a (R134a) clathrate and Refrigerant 12 (R12) clathrate. The enthalpy based standard approach is utilized to overcome the phase change discontinuities. The governing equations count for the phase change, two dimensional conduction, and convection modes. The cooling of the storage medium is simulated as energy loss from the storage tank contents. A set of algebraic discretized equations are obtained from the governing equations through the method of finite element formulation. These algebraic equations are solved using the common purpose computational fluid dynamics analysis package (FIDAP, 1991) to obtain the temperature distribution and consequently the cooling curve for the storage tank. The results for R12 clathrate are in good agreement with the experimental results obtained by Najafi and Schaetzle (1991). For R134a clathrate the results obtained follow a pattern similar to those of experimental work on R12 clathrate. The work of this study provides the necessary background for conducting experimental studies on R134a clathrate thermal energy storage system.

  5. Nonlinear bulk viscosity in FRW cosmology: a phase space analysis.

    NASA Astrophysics Data System (ADS)

    Acquaviva, G.; Beesham, A.

    2015-11-01

    We consider a Friedmann-Robertson-Walker spacetime filled with both viscous radiation and nonviscous dust. The former has a bulk viscosity that is proportional to an arbitrary power of the energy density, i.e. \\zeta \\propto {ρ }{{v}}ν , and viscous pressure satisfying a nonlinear evolution equation. The analysis is carried out in the context of dynamical systems and the properties of solutions corresponding to the fixed points are discussed. For some ranges of the relevant parameter ν we find that the trajectories in the phase space evolve from a FRW singularity towards an asymptotic de Sitter attractor, confirming and extending previous analysis in the literature.

  6. The Analysis of A Hybrid Cooling System - Phase 1,

    NASA Astrophysics Data System (ADS)

    Yang, Kuan-Hsiung

    In this paper, the mathematical modelling and simulation of a desiccant added air-conditioning hybrid system is studied. The system is composed of a chemical dehumidifier, often named the silica gel honeycomb machine, to dehumidify the incoming air and then followed by a conventional air-conditioner to lower the temperature so that room environment can be controlled as needed. The analysis starts with modelling the chemical dehumidifier with a thermodynamic adiabatic-regeneration process. While output conditions of the dehumidified air are generated and inputed spontaneously to the conventional air-conditioner model, the whole system is simulated. Simulation results of the hybrid system indicated huge energy saving potential over the conventional system in an industrial drying applications.

  7. Joint Raman spectroscopic and quantum chemical analysis of the vibrational features of Cs2RuO4

    PubMed Central

    Naji, M; Di Lemma, F; Kovács, A; Beneš, O; Manara, D; Colle, J-Y; Pagliosa, G; Raison, P; Konings, R J M

    2015-01-01

    The Raman spectroscopic characterization of the orthorhombic phase of Cs2RuO4 was carried out by means of group theory and quantum chemical analysis. Multiple models based on ruthenate (VI+) tetrahedra were tested, and characterization of all the active Raman modes was achieved. A comparison of Raman spectra of Cs2RuO4, Cs2MoO4, and Cs2WO4 was also performed. Raman laser heating induced a phase transition from an ordered to a disordered structure. The temperature-phase transition was calculated from the anti-Stokes/Stokes ratio and compared with the ones measured at macroscopic scale. The phase transition is connected with tilting and/or rotations of RuO4 tetrahedra, which lead to a disorder at the RuO4 sites. © 2015 The Authors. Journal of Raman Spectroscopy published by John Wiley & Sons Ltd. PMID:26494941

  8. Advanced Multi-phase Flow CFD Model Development for Solid Rocket Motor Flowfield Analysis

    NASA Technical Reports Server (NTRS)

    Liaw, Paul; Chen, Yen-Sen

    1995-01-01

    A Navier-Stokes code, finite difference Navier-Stokes (FDNS), is used to analyze the complicated internal flowfield of the SRM (solid rocket motor) to explore the impacts due to the effects of chemical reaction, particle dynamics, and slag accumulation on the solid rocket motor (SRM). The particulate multi-phase flowfield with chemical reaction, particle evaporation, combustion, breakup, and agglomeration models are included in present study to obtain a better understanding of the SRM design. Finite rate chemistry model is applied to simulate the chemical reaction effects. Hermsen correlation model is used for the combustion simulation. The evaporation model introduced by Spalding is utilized to include the heat transfer from the particulate phase to the gase phase due to the evaporation of the particles. A correlation of the minimum particle size for breakup expressed in terms of the Al/Al2O3 surface tension and shear force was employed to simulate the breakup of particles. It is assumed that the breakup occurs when the Weber number exceeds 6. A simple L agglomeration model is used to investigate the particle agglomeration. However, due to the large computer memory requirements for the agglomeration model, only 2D cases are tested with the agglomeration model. The VOF (Volume of Fluid) method is employed to simulate the slag buildup in the aft-end cavity of the redesigned solid rocket motor (RSRM). Monte Carlo method is employed to calculate the turbulent dispersion effect of the particles. The flowfield analysis obtained using the FDNS code in the present research with finite rate chemical reaction, particle evaporation, combustion, breakup, agglomeration, and VOG models will provide a design guide for the potential improvement of the SRM including the use of materials and the shape of nozzle geometry such that a better performance of the SRM can be achieved. The simulation of the slag buildup in the aft-end cavity can assist the designer to improve the design of

  9. Advanced multi-phase flow CFD model development for solid rocket motor flowfield analysis

    NASA Astrophysics Data System (ADS)

    Liaw, Paul; Chen, Yen-Sen

    1995-03-01

    A Navier-Stokes code, finite difference Navier-Stokes (FDNS), is used to analyze the complicated internal flowfield of the SRM (solid rocket motor) to explore the impacts due to the effects of chemical reaction, particle dynamics, and slag accumulation on the solid rocket motor (SRM). The particulate multi-phase flowfield with chemical reaction, particle evaporation, combustion, breakup, and agglomeration models are included in present study to obtain a better understanding of the SRM design. Finite rate chemistry model is applied to simulate the chemical reaction effects. Hermsen correlation model is used for the combustion simulation. The evaporation model introduced by Spalding is utilized to include the heat transfer from the particulate phase to the gase phase due to the evaporation of the particles. A correlation of the minimum particle size for breakup expressed in terms of the Al/Al2O3 surface tension and shear force was employed to simulate the breakup of particles. It is assumed that the breakup occurs when the Weber number exceeds 6. A simple L agglomeration model is used to investigate the particle agglomeration. However, due to the large computer memory requirements for the agglomeration model, only 2D cases are tested with the agglomeration model. The VOF (Volume of Fluid) method is employed to simulate the slag buildup in the aft-end cavity of the redesigned solid rocket motor (RSRM). Monte Carlo method is employed to calculate the turbulent dispersion effect of the particles. The flowfield analysis obtained using the FDNS code in the present research with finite rate chemical reaction, particle evaporation, combustion, breakup, agglomeration, and VOG models will provide a design guide for the potential improvement of the SRM including the use of materials and the shape of nozzle geometry such that a better performance of the SRM can be achieved. The simulation of the slag buildup in the aft-end cavity can assist the designer to improve the design of

  10. Advances in Chemical Physics, Volume 130, 2-Volume Set, Geometric Structures of Phase Space in Multi-Dimensional Chaos: Applications to Chemical Reaction Dynamics in Complex Systems

    NASA Astrophysics Data System (ADS)

    Rice, Stuart A.; Toda, Mikito; Komatsuzaki, Tamiki; Konishi, Tetsuro; Berry, R. Stephen

    2005-01-01

    Edited by Nobel Prize winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field. Volume 130 consists of three parts including: Part I: Phase Space Geometry of Multi-dimensional Dynamical Systems and Reaction Processes Part II Complex Dynamical Behavior in Clusters and Proteins, and Data Mining to Extract Information on Dynamics Part III New directions in Multi-Dimensional Chaos and Evolutionary Reactions

  11. EDXRF quantitative analysis of chromophore chemical elements in corundum samples.

    PubMed

    Bonizzoni, L; Galli, A; Spinolo, G; Palanza, V

    2009-12-01

    Corundum is a crystalline form of aluminum oxide (Al(2)O(3)) and is one of the rock-forming minerals. When aluminum oxide is pure, the mineral is colorless, but the presence of trace amounts of other elements such as iron, titanium, and chromium in the crystal lattice gives the typical colors (including blue, red, violet, pink, green, yellow, orange, gray, white, colorless, and black) of gemstone varieties. The starting point for our work is the quantitative evaluation of the concentration of chromophore chemical elements with a precision as good as possible to match the data obtained by different techniques as such as optical absorption photoluminescence. The aim is to give an interpretation of the absorption bands present in the NIR and visible ranges which do not involve intervalence charge transfer transitions (Fe(2+) --> Fe(3+) and Fe(2+) --> Ti(4+)), commonly considered responsible of the important features of the blue sapphire absorption spectra. So, we developed a method to evaluate as accurately as possible the autoabsorption effects and the secondary excitation effects which frequently are sources of relevant errors in the quantitative EDXRF analysis. PMID:19821113

  12. Laser-induced destination of hazardous chemicals: A preliminary analysis

    NASA Astrophysics Data System (ADS)

    Morrison, P. F.; Wolf, K. A.

    1982-10-01

    Technical methods that might prove effective in destroying dangerous chemicals before they leave the plant environment and become subject to regulation are studied. Laser infrared multiphoton dissociation, for decomposing deleterious chemical gases is evaluated. The chlorinated ethylenes and the chlorinated ethanes are emphasized. A detailed method for decomposing chlorinated chemicals in the workplace using a relatively inexpensive CO2 laser is discussed. Results show that CO2 laser photodegradation of vinyl chloride, a chlorinated ethylene, is promising.

  13. Particulate multi-phase flowfield analysis for advanced solid rocket motor

    NASA Technical Reports Server (NTRS)

    Liaw, Paul; Chen, Yen-Sen; Shang, Huan-Min; Doran, Denise

    1993-01-01

    Particulate multi-phase flowfield with chemical reaction for a 2D advanced solid rocket motor (ASRM) is analyzed using the finite difference Navier-Stokes (FDNS) code. The flowfield in the aft dome cavity of the ASRM is examined and its significant impact on the motor operation and performance is demonstrated. Chemical reaction analysis is performed for H2O, O2, H2, O, H, OH, CO, CO2, Cl, Cl2, HCl, and N2. The turbulent dispersion effect is calculated with the Monte Carlo method. Result show that a recirculation zone exists at the entry of the aft-dome cavity. The particle impingement could cause the erosion and damage nozzle wall. Accumulating in the impingement area the particles change the wall shape and affect the motor performance.

  14. Cheminformatic Analysis of the US EPA ToxCast Chemical Library

    EPA Science Inventory

    The ToxCast project is employing high throughput screening (HTS) technologies, along with chemical descriptors and computational models, to develop approaches for screening and prioritizing environmental chemicals for further toxicity testing. ToxCast Phase I generated HTS data f...

  15. Aluminum doped zirconia nanopowders: Wet-chemical synthesis and structural analysis by Rietveld refinement

    SciTech Connect

    Srdic, Vladimir V. Rakic, Srdan; Cvejic, Zeljka

    2008-10-02

    Alumina/zirconia nanopowders, with up to 20 mol% Al{sub 2}O{sub 3}, were prepared by wet-chemical synthesis technique, using controlled hydrolysis of alkoxides. The as-synthesized powders are amorphous, have very high specific surface area and the corresponding particle size smaller than 4 nm. Amorphous powders with 0, 10 and 20 mol% Al{sub 2}O{sub 3} crystallize at 460, 692 and 749 deg. C, respectively, as a single-phase tetragonal zirconia, without any traces of alumina phases. Rietvled refinement of X-ray diffraction data, used for the detailed structural analysis of annealed nanopowders, showed that the high-temperature zirconia phase is stabilized due to the formation of ZrO{sub 2}/Al{sub 2}O{sub 3} solid solutions. High solubility of alumina in the tetragonal zirconia (up to 28.6 at% Al{sup 3+}) and stabilization of tetragonal zirconia solid solution up to high temperature (as high as 1150 deg. C) were also confirmed.

  16. Magnetic BiMn-α phase synthesis prediction: First-principles calculation, thermodynamic modeling and nonequilibrium chemical partitioning

    DOE PAGESBeta

    Zhou, S. H.; Liu, C.; Yao, Y. X.; Du, Y.; Zhang, L. J.; Wang, C. -Z.; Ho, K. -M.; Kramer, M. J.

    2016-04-29

    BiMn-α is promising permanent magnet. Due to its peritectic formation feature, there is a synthetic challenge to produce single BiMn-α phase. The objective of this study is to assess driving force for crystalline phase pathways under far-from-equilibrium conditions. First-principles calculations with Hubbard U correction are performed to provide a robust description of the thermodynamic behavior. The energetics associated with various degrees of the chemical partitioning are quantified to predict temperature, magnetic field, and time dependence of the phase selection. By assessing the phase transformation under the influence of the chemical partitioning, temperatures, and cooling rate from our calculations, we suggestmore » that it is possible to synthesize the magnetic BiMn-α compound in a congruent manner by rapid solidification. The external magnetic field enhances the stability of the BiMn-α phase. In conclusion, the compositions of the initial compounds from these highly driven liquids can be far from equilibrium.« less

  17. Miniature chemical measurement systems

    SciTech Connect

    Ramsey, J.M.

    1996-12-31

    Prospect of microfabricated monolithic devices that accomplish complete chemical assays is enticing. Early work with microfabricated chemical analysis devices focused on separations methods. More recently reagent manipulation has been integrated with separation devices to create more powerful capabilities. Examples of procedures, other than separations, that have been demonstrated on micromachined structures include reagent mixing, dilution, and reaction, preconcentration through sample stacking and biopolymer tagging for detection. Developments in liquid phase microfabricated chemical analysis devices are reviewed.

  18. Quantitative phase imaging of human red blood cells using phase-shifting white light interference microscopy with colour fringe analysis

    NASA Astrophysics Data System (ADS)

    Singh Mehta, Dalip; Srivastava, Vishal

    2012-11-01

    We report quantitative phase imaging of human red blood cells (RBCs) using phase-shifting interference microscopy. Five phase-shifted white light interferograms are recorded using colour charge coupled device camera. White light interferograms were decomposed into red, green, and blue colour components. The phase-shifted interferograms of each colour were then processed by phase-shifting analysis and phase maps for red, green, and blue colours were reconstructed. Wavelength dependent refractive index profiles of RBCs were computed from the single set of white light interferogram. The present technique has great potential for non-invasive determination of refractive index variation and morphological features of cells and tissues.

  19. CHEMICALLY BONDED CEMENTS FROM BOILER ASH AND SLUDGE WASTES. PHASE I REPORT AUGUST 1997 - JULY 1998

    SciTech Connect

    SUGAMA,T.; YAGER,K.A.

    2002-08-05

    In exploring methods to recycle boiler ash (BA) and waste water treatment sludge (WWTS), by-products generated from Keyspan's power plants, into commercially viable materials, we synthesized chemically bonded cements (CBC) offering the following three specific characteristics; (1) immobilization of hazardous heavy metals, such as Pb, Ni, and V, (2) rapid hardening and setting properties, and (3) development of high mechanical strength. The CBCs were prepared through an acid-base reaction between these by-products acting as the solid base reactants and the sodium polyphosphate solution as the cement-forming acid reactant, followed by a hydrating reaction. Furthermore, two additives, the calcium aluminate cements (CAC) and the calcium silicate cements (CSC) were incorporated into the CBC systems to improve their properties. Using a CBC formulation consisting of 53.8 wt% WWTS, 23.1 wt% CSC, and 23.1 wt% [40 wt% -(-NaPO{sub 3}-)-{sub n}]{sub 2} the Toxicity Characteristics Leaching Procedure (TCLP) tests showed that the concentrations of Pb, Ni, and V metals leached out from the specimens were minimal. This formulation originally contained {approx} 28800 mg/kg of Pb, {approx} 6300 mg/kg of Ni, and {approx} 11130 mg/kg of V; the amounts leaching into the acid extraction fluid were only 0.15 mg/L of Pb, 0.15 mg/L of Ni, and 4.63 mgiL of V. On the other hand, CBC specimens derived from a formulation consisting of 42 wt% BA, 18 wt% CAC and 40 wt% [40 wt% -(-NaPO{sub 3}-)-{sub n}] displayed an excellent compressive strength of 10.8 MPa at an early curing age of 2 hours after mixing at room temperature. The reason for its rapid hardening was due to a high exothermic energy evolved by the acid-base reaction. Furthermore, when these specimens were immersed for 28 days in water at 25 C, and exposed for 20 hours to steam at 80 C, a very high compressive strength of 3.32 MPa developed. Two physico-chemical factors played an important role in improving the mechanical strength of

  20. The Second Phase of ToxCast and Initial Applications to Chemical Prioritization

    EPA Science Inventory

    Tens of thousands of chemicals and other contaminants exist in our environment, but only a fraction of these have been characterized for their potential hazard to humans. ToxCast is focused on closing this data gap and improving the management of chemical risk through a high thro...

  1. Chemical and phase distributions in a multilayered organic matter-Ag nanoparticle thin film system

    NASA Astrophysics Data System (ADS)

    Michel, F. M.; Levard, C.; Wang, Y.; Choi, Y.; Eng, P.; Brown, G. E.

    2010-12-01

    Rapid development of nanotechnologies raises concern regarding the environmental impact of nanoparticles on ecosystems. Among the types of nanoparticles currently in production, metallic silver is the most widely used in nanotechnology (1). Synthetic Ag nanoparticles (Ag-NPs) are most often used for their antimicrobial and antifungal properties that are, in part, explained by the release of highly toxic Ag+ species (2). While such properties are desirable in certain applied cases, the release of Ag-NPs and soluble Ag+ species to the environment is expected to impact biota as well as soil and water quality (3). With the production of Ag-NPs projected to increase (1), the amount of Ag-NPs that will be released to the environment through waste streams is also likely to increase. As such, a deeper understanding of the fundamental processes associated with Ag-NPs toxicity and reactivity is needed to evaluate their impact on the environment. We have studied the interaction during aging of poly-acrylic acid (PAA) and Ag-NPs with average particle sizes of 20 ±5 nm. The sample studied was composed of thin films of PAA and Ag-NPs deposited on a Si-wafer support. PAA served as a model compound and a simplified surrogate for exopolysaccharide, an organic substance produced through metabolic activity by most microorganisms. We applied a novel combination of long-period x-ray standing wave fluorescence yield (XSW-FY) spectroscopy, grazing-incidence x-ray diffraction (GI-XRD), and XRD-based standing wave profiles (XSW-XRD) to obtain chemical- and phase-specific information on this sample. After 24 hours, we observed the formation of AgCl(s) in the PAA film of the sample, which suggests oxidation and dissolution of a portion of the Ag-NPs during aging, resulting in the release of Ag+. In addition, we see partitioning of Cl and Br, both present initially in the PAA, to the intact Ag-NPs thin film. To our knowledge, this is the first application of this suite of techniques to this

  2. Enhancing the formation of tetragonal phase in perovskite nanocrystals using an ultrasound assisted wet chemical method.

    PubMed

    Moghtada, Abdolmajid; Ashiri, Rouholah

    2016-11-01

    Synthesis of highly-pure tetragonal perovskite nanocrystals is the key challenge facing the development of new electronic devices. Our results have indicated that ultrasonication is able in enhancing the formation of tetragonal phase in perovskite nanocrystals. In the current research, multicationic oxide perovskite (ATiO3; A: Ba, Sr, Ba0.6Sr0.4) nanopowders are synthesized successfully by a general methodology without a calcination step. The method is able to synthesize high-purity nanoscale ATiO3 (BaTiO3, SrTiO3, Ba0.6Sr0.4TiO3) with tetragonal symmetry at a lower temperature and in a shorter time span in contrast to the literature. To reach an in-depth understanding of the scientific basis of the proposed methodology, in-detail analysis was carried out via XRD, FTIR, FT-Raman, FE-SEM and HR-TEM. The effects of the sonication time and sonication (bath) temperature on the tetragonality of nanoscale products were examined. Furthermore, Raman spectroscopy provides clear evidence for local tetragonal symmetries, in particular when a band is observed at 310cm(-1). PMID:27245965

  3. Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol - gasoline predicted by DFT method.

    PubMed

    Neto, A F G; Lopes, F S; Carvalho, E V; Huda, M N; Neto, A M J C; Machado, N T

    2015-10-01

    This paper presents a theoretical study using density functional theory to calculate thermodynamics properties of major molecules compounds at gas phase of fuels like gasoline, ethanol, and gasoline-ethanol mixture in thermal equilibrium on temperature range up to 1500 K. We simulated a composition of gasoline mixture with ethanol for a thorough study of thermal energy, enthalpy, Gibbs free energy, entropy, heat capacity at constant pressure with respect to temperature in order to study the influence caused by ethanol as an additive to gasoline. We used semi-empirical computational methods as well in order to know the efficiency of other methods to simulate fuels through this methodology. In addition, the ethanol influence through the changes in percentage fractions of chemical energy released in combustion reaction and the variations on thermal properties for autoignition temperatures of fuels was analyzed. We verified how ethanol reduces the chemical energy released by gasoline combustion and how at low temperatures the gas phase fuels in thermal equilibrium have similar thermodynamic behavior. Theoretical results were compared with experimental data, when available, and showed agreement. Graphical Abstract Thermodynamic analysis of fuels in gas phase. PMID:26386958

  4. Full quantitative phase analysis of hydrated lime using the Rietveld method

    SciTech Connect

    Lassinantti Gualtieri, Magdalena

    2012-09-15

    Full quantitative phase analysis (FQPA) using X-ray powder diffraction and Rietveld refinements is a well-established method for the characterization of various hydraulic binders such as Portland cement and hydraulic limes. In this paper, the Rietveld method is applied to hydrated lime, a non-hydraulic traditional binder. The potential presence of an amorphous phase in this material is generally ignored. Both synchrotron radiation and a conventional X-ray source were used for data collection. The applicability of the developed control file for the Rietveld refinements was investigated using samples spiked with glass. The results were cross-checked by other independent methods such as thermal and chemical analyses. The sample microstructure was observed by transmission electron microscopy. It was found that the consistency between the different methods was satisfactory, supporting the validity of FQPA for this material. For the samples studied in this work, the amount of amorphous material was in the range 2-15 wt.%.

  5. CHEMICALLY BONDED CEMENTS FROM BOILER ASH AND SLUDGE WASTES. PHASE II REPORT, SEPT.1998-JULY 1999.

    SciTech Connect

    SUGAMA,T.YAGER,K.A.BLANKENHORN,D.

    1999-08-01

    Based upon the previous Phase I research program aimed at looking for ways of recycling the KeySpan-generated wastes, such as waste water treatment sludge (WWTS) and bottom ash (BA), into the potentially useful cementitious materials called chemically bonded cement (CBC) materials, the emphasis of this Phase II program done at Brookhaven National Laboratory, in a period of September 1998 through July 1999, was directed towards the two major subjects: One was to assess the technical feasibility of WWTS-based CBC material for use as Pb-exchange adsorbent (PEA) which remediates Pb-contaminated soils in the field; and the other was related to the establishment of the optimum-packaging storage system of dry BA-based CBC components that make it a promising matrix material for the steam-cured concrete products containing sand and coarse aggregate. To achieve the goal of the first subject, a small-scale field demonstration test was carried out. Using the PEA material consisting of 30 wt% WWTS, 13 wt% Type I cement and 57 wt% water, the PES slurry was prepared using a rotary shear concrete mixer, and then poured on the Pb-contaminated soil. The PEA-to-soil ratio by weight was a factor of 2.0. The placed PEA slurry was blended with soil using hand mixing tools such as claws and shovels. The wettability of soils with the PEA was very good, thereby facilitating the soil-PEA mix procedures. A very promising result was obtained from this field test; in fact, the mount of Pb leached out from the 25-day-aged PEA-treated soil specimen was only 0.74 mg/l, meeting the requirement for EPA safe regulation of < 5 mg/l. In contrast, a large amount (26.4 mg/l) of Pb was detected from the untreated soil of the same age. Thus, this finding demonstrated that the WWTS-based CBC has a potential for use as PEA material. Regarding the second subject, the dry-packed storage system consisting of 68.7 wt% BA, 13.0 wt% calcium aluminate cement (CAC), 13.0 wt% Type I portland cement and 5.3 wt

  6. Magnetospheric Multiscale (MMS) Mission Commissioning Phase Orbit Determination Error Analysis

    NASA Technical Reports Server (NTRS)

    Chung, Lauren R.; Novak, Stefan; Long, Anne; Gramling, Cheryl

    2009-01-01

    The Magnetospheric MultiScale (MMS) mission commissioning phase starts in a 185 km altitude x 12 Earth radii (RE) injection orbit and lasts until the Phase 1 mission orbits and orientation to the Earth-Sun li ne are achieved. During a limited time period in the early part of co mmissioning, five maneuvers are performed to raise the perigee radius to 1.2 R E, with a maneuver every other apogee. The current baseline is for the Goddard Space Flight Center Flight Dynamics Facility to p rovide MMS orbit determination support during the early commissioning phase using all available two-way range and Doppler tracking from bo th the Deep Space Network and Space Network. This paper summarizes th e results from a linear covariance analysis to determine the type and amount of tracking data required to accurately estimate the spacecraf t state, plan each perigee raising maneuver, and support thruster cal ibration during this phase. The primary focus of this study is the na vigation accuracy required to plan the first and the final perigee ra ising maneuvers. Absolute and relative position and velocity error hi stories are generated for all cases and summarized in terms of the ma ximum root-sum-square consider and measurement noise error contributi ons over the definitive and predictive arcs and at discrete times inc luding the maneuver planning and execution times. Details of the meth odology, orbital characteristics, maneuver timeline, error models, and error sensitivities are provided.

  7. Chemically modified polymeric resins for high performance liquid chromatography, solid-phase extraction and organic separation by LC and GC

    SciTech Connect

    Sun, Jeffrey Jiafang.

    1991-08-06

    Polystyrene divinylbenzene resins were chemically modified by introduction of various functional groups, which included polar, non-polar, ionic and metallic groups. These chemically modified polymeric resins were used successfully for high performance liquid chromatography, solid phase extraction and some special applications in liquid and gas chromatography. The introduced functional groups offer an additional selectivity parameter for liquid chromatographic separation. The polar derivatized polymeric resins dramatically increased the recoveries of solid phase extraction, especially for polar compounds. The sulfonated polystyrene resins were used for separation of neutral and basic compounds as well as basic and weaker basic compounds. The sulfonated non-porous resin was used amine abstracter and the polymeric-mercuric resin was used as mercaptan abstracter in capillary gas chromatograph. The researches in this dissertation has shown the very promising applications of polystyrene divinylbenzene resin in chromatographic field. 58 refs., 34 figs., 28 tabs.

  8. Nonradiological chemical pathway analysis and identification of chemicals of concern for environmental monitoring at the Hanford Site

    SciTech Connect

    Blanton, M.L.; Cooper, A.T.; Castleton, K.J.

    1995-11-01

    Pacific Northwest`s Surface Environmental Surveillance Project (SESP) is an ongoing effort tot design, review, and conducted monitoring on and off the Hanford site. Chemicals of concern that were selected are listed. Using modeled exposure pathways, the offsite cancer incidence and hazard quotient were calculated and a retrospective pathway analysis performed to estimate what onsite concentrations would be required in the soil for each chemical of concern and other detected chemicals that would be required to obtain an estimated offsite human-health risk of 1.0E-06 cancer incidence or 1.0 hazard quotient. This analysis indicates that current nonradiological chemical contamination occurring on the site does not pose a significant offsite human-health risk; the highest cancer incidence to the offsite maximally exposed individual was from arsenic (1.76E-10); the highest hazard quotient was chromium(VI) (1.48E-04). The most sensitive pathways of exposure were surfacewater and aquatic food consumption. Combined total offsite excess cancer incidence was 2.09E-10 and estimated hazard quotient was 2.40E-04. Of the 17 identified chemicals of concern, the SESP does not currently (routinely) monitor arsenic, benzo(a)pyrene, bis(2- ethylhexyl)phthalate (BEHP), and chrysene. Only 3 of the chemicals of concern (arsenic, BEHP, chloroform) could actually occur in onsite soil at concern high enough to cause a 1.0E-06 excess cancer incidence or a 1.0 hazard index for a given offsite exposure pathway. During the retrospective analysis, 20 other chemicals were also evaluated; only vinyl chloride and thallium could reach targeted offsite risk values.

  9. Studies in photochemical smog chemistry. 1. Atmospheric chemistry of toulene. 2. Analysis of chemical reaction mechanisms for photochemical smog

    SciTech Connect

    Leone, J.A.

    1985-01-01

    This study focuses on two related topics in the gas phase organic chemistry of importance in urban air pollution. An experimental effort aimed at developing a new explicit reaction mechanism for the atmospheric photooxidation of toluene is described. This mechanism is tested using experimental data from both indoor and outdoor smog chamber facilities. The predictions of the new reaction mechanism are found to be in good agreement with both sets of experimental data. Additional simulations performed with the new mechanism are used to investigate various mechanistic paths. A theoretical analysis of lumped chemical reaction mechanisms for photochemical smog is presented. Included is a description of a new counter species analysis technique which can be used to analyze any complex chemical reaction mechanism. When applied to mechanisms for photochemical smog, this analysis is shown capable of providing answers to previously inaccessible questions such as the relative contributions of individual organics to photochemical ozone formation.

  10. Chemical components determination via terahertz spectroscopic statistical analysis using microgenetic algorithm

    NASA Astrophysics Data System (ADS)

    Chen, Yi; Ma, Yong; Lu, Zheng; Xia, Zhi-Ning; Cheng, Hong

    2011-03-01

    In public security related applications, many suspicious samples may be a mixture of various chemical components that makes the usual spectral analysis difficult. In this paper, a terahertz spectroscopic statistical analysis method using a microgenetic algorithm (Micro-GA) has been proposed. Various chemical components in the mixture can be identified and the concentration of each component can be estimated based on the known spectral data of the pure chemical components. Five chemical mixtures have been tested using Micro-GA. The simulation results have shown agreement with other analytical methods. It is suggested that Micro-GA has potential applications for terahertz spectral identifications of chemical mixtures.

  11. Moessbauer study of microstructural and chemical changes in Fe-9Ni steel during two-phase tempering

    SciTech Connect

    Fultz, B.; Morris, J.W. Jr.

    1980-11-01

    Two-phase tempering of martensitic Fe-9Ni steel serves to enhance the low temperature toughness and forms austenite precipitates in this material. Hyperfine field effects in Fe-Ni alloys were systematized so that tempering induced chemical composition changes in the martensite could be quantified by Moessbauer spectrometry. The kinetics of segregation of alloy elements from the martensite into the fresh austenite can be determined simultaneously with the amount of austenite which was formed.

  12. Thermodynamic analysis of alternate energy carriers, hydrogen and chemical heat pipes

    NASA Technical Reports Server (NTRS)

    Cox, K. E.; Carty, R. H.; Conger, W. L.; Soliman, M. A.; Funk, J. E.

    1976-01-01

    Hydrogen and chemical heat pipes were proposed as methods of transporting energy from a primary energy source (nuclear, solar) to the user. In the chemical heat pipe system, primary energy is transformed into the energy of a reversible chemical reaction; the chemical species are then transmitted or stored until the energy is required. Analysis of thermochemical hydrogen schemes and chemical heat pipe systems on a second law efficiency or available work basis show that hydrogen is superior especially if the end use of the chemical heat pipe is electrical power.

  13. Gas and grain chemical composition in cold cores as predicted by the Nautilus three-phase model

    NASA Astrophysics Data System (ADS)

    Ruaud, Maxime; Wakelam, Valentine; Hersant, Franck

    2016-07-01

    We present an extended version of the two-phase gas-grain code NAUTILUS to the three-phase modelling of gas and grain chemistry of cold cores. In this model, both the mantle and the surface are considered as chemically active. We also take into account the competition among reaction, diffusion and evaporation. The model predictions are confronted to ice observations in the envelope of low-mass and massive young stellar objects as well as towards background stars. Modelled gas-phase abundances are compared to species observed towards TMC-1 (CP) and L134N dark clouds. We find that our model successfully reproduces the observed ice species. It is found that the reaction-diffusion competition strongly enhances reactions with barriers and more specifically reactions with H2, which is abundant on grains. This finding highlights the importance having a good approach to determine the abundance of H2 on grains. Consequently, it is found that the major N-bearing species on grains go from NH3 to N2 and HCN when the reaction-diffusion competition is taken into account. In the gas phase and before a few 105 yr, we find that the three-phase model does not have a strong impact on the observed species compared to the two-phase model. After this time, the computed abundances dramatically decrease due to the strong accretion on dust, which is not counterbalanced by the desorption less efficient than in the two-phase model. This strongly constrains the chemical age of cold cores to be of the order of few 105 yr.

  14. International Mussel Watch Project. Initial implementation phase. Final report. Coastal chemical contaminant monitoring using bivalves. Technical memo

    SciTech Connect

    Farrington, J.W.; Tripp, B.W.

    1995-05-01

    The objective International Mussel Watch is to assess the extent of chemical contamination in the equatorial and subequatorial areas of the southern hemisphere with particular attention to coastal areas of developing countries. The First Phase took place in South America, Central America, the Caribbean and Mexico with particular emphasis on PCBs and chlorinated pesticides in mollusks collected at 76 sites in 1991 to 1992. Samples from some sites were also analyzed for polycyclic aromatic hydrocarbons. Results show that concentrations of these organic chemicals in mollusks were generally lower than in similar samples collected in the NOAA Mussel Watch Project in the United States. Relatively high levels found in urban areas were with the ranges of concentrations found in the United States. The Project included a chemical intercomparison exercise that involved analytical chemists from the Host Countries.

  15. Functional carbons and carbon nanohybrids for the catalytic conversion of biomass to renewable chemicals in the condensed phase

    SciTech Connect

    Matthiesen, John; Hoff, Thomas; Liu, Chi; Pueschel, Charles; Rao, Radhika; Tessonnier, Jean-Philippe

    2014-06-01

    The production of chemicals from lignocellulosic biomass provides opportunities to synthesize chemicals with new functionalities and grow a more sustainable chemical industry. However, new challenges emerge as research transitions from petrochemistry to biorenewable chemistry. Compared to petrochemisty, the selective conversion of biomass-derived carbohydrates requires most catalytic reactions to take place at low temperatures (< 300°C) and in the condensed phase to prevent reactants and products from degrading. The stability of heterogeneous catalysts in liquid water above the normal boiling point represents one of the major challenges to overcome. Herein, we review some of the latest advances in the field with an emphasis on the role of carbon materials and carbon nanohybrids in addressing this challenge.

  16. Urban Integrated Industrial Cogeneration Systems Analysis. Phase II final report

    SciTech Connect

    Not Available

    1984-01-01

    Through the Urban Integrated Industrial Cogeneration Systems Analysis (UIICSA), the City of Chicago embarked upon an ambitious effort to identify the measure the overall industrial cogeneration market in the city and to evaluate in detail the most promising market opportunities. This report discusses the background of the work completed during Phase II of the UIICSA and presents the results of economic feasibility studies conducted for three potential cogeneration sites in Chicago. Phase II focused on the feasibility of cogeneration at the three most promising sites: the Stockyards and Calumet industrial areas, and the Ford City commercial/industrial complex. Each feasibility case study considered the energy load requirements of the existing facilities at the site and the potential for attracting and serving new growth in the area. Alternative fuels and technologies, and ownership and financing options were also incorporated into the case studies. Finally, site specific considerations such as development incentives, zoning and building code restrictions and environmental requirements were investigated.

  17. Biomechanical cell analysis using quantitative phase imaging (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Wax, Adam; Park, Han Sang; Eldridge, William J.

    2016-03-01

    Quantitative phase imaging provides nanometer scale sensitivity and has been previously used to study spectral and temporal characteristics of individual cells in vitro, especially red blood cells. Here we extend this work to study the mechanical responses of individual cells due to the influence of external stimuli. Cell stiffness may be characterized by analyzing the inherent thermal fluctuations of cells but by applying external stimuli, additional information can be obtained. The time dependent response of cells due to external shear stress is examined with high speed quantitative phase imaging and found to exhibit characteristics that relate to their stiffness. However, analysis beyond the cellular scale also reveals internal organization of the cell and its modulation due to pathologic processes such as carcinogenesis. Further studies with microfluidic platforms point the way for using this approach in high throughput assays.

  18. Analytical analysis of single- and three-phase induction motors

    SciTech Connect

    Davey, K.R.

    1998-09-01

    The analysis of single and multiphase induction motors continues to represent a challenge to researchers in computational electromagnetics due to the presence of r{Omega} x B electric fields. This contribution cannot be inserted into the Green`s function for boundary element codes; finite difference and finite element approaches are forced to hard code these effects, compensating at high speeds with upwinding techniques. The direct computation of these affects using transfer relations in a linear environment offers an analytical backdrop both for benchmark testing numerical codes and for design assessment criteria. In addition to torque-speed predictions, the terminal relations and total power dissipation in the rotor are computed for an exposed winding three-phase and single-phase machine.

  19. Chemical Species in the Vapor Phase of Hanford Double-Shell Tanks: Potential Impacts on Waste Tank Corrosion Processes

    SciTech Connect

    Felmy, Andrew R.; Qafoku, Odeta; Arey, Bruce W.; Boomer, Kayle D.

    2010-09-22

    The presence of corrosive and inhibiting chemicals on the tank walls in the vapor space, arising from the waste supernatant, dictate the type and degree of corrosion that occurs there. An understanding of how waste chemicals are transported to the walls and the affect on vapor species from changing supernatant chemistry (e.g., pH, etc.), are basic to the evaluation of risks and impacts of waste changes on vapor space corrosion (VSC). In order to address these issues the expert panel workshop on double-shell tank (DST) vapor space corrosion testing (RPP-RPT-31129) participants made several recommendations on the future data and modeling needs in the area of DST corrosion. In particular, the drying of vapor phase condensates or supernatants can form salt or other deposits at the carbon steel interface resulting in a chemical composition at the near surface substantially different from that observed directly in the condensates or the supernatants. As a result, over the past three years chemical modeling and experimental studies have been performed on DST supernatants and condensates to predict the changes in chemical composition that might occur as condensates or supernatants equilibrate with the vapor space species and dry at the carbon steel surface. The experimental studies included research on both the chemical changes that occurred as the supernatants dried as well as research on how these chemical changes impact the corrosion of tank steels. The chemical modeling and associated experimental studies were performed at the Pacific Northwest National Laboratory (PNNL) and the research on tank steel corrosion at the Savannah River National Laboratory (SRNL). This report presents a summary of the research conducted at PNNL with special emphasis on the most recent studies conducted in FY10. An overall summary of the project results as well as their broader implications for vapor space corrosion of the DST’s is given at the end of this report.

  20. Spectroscopic and quantum chemical analysis of Isonicotinic acid methyl ester

    NASA Astrophysics Data System (ADS)

    Shoba, D.; Periandy, S.; Govindarajan, M.; Gayathri, P.

    2015-02-01

    In this present study, an organic compound Isonicotinic acid methyl ester (INAME) was structurally characterized by FTIR, FT-Raman, and NMR and UV spectroscopy. The optimized geometrical parameters and energies of all different and possible conformers of INAME are obtained from Density Functional Theory (DFT) by B3LYP/6-311++G(d,p) method. There are three conformers (SI, SII-1, and SII-2) for this molecule (ground state). The most stable conformer of INAME is SI conformer. The molecular geometry and vibrational frequencies of INAME in the ground state have been calculated by using HF and density functional method (B3LYP) 6-311++G (d,p) basis set. Detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The computed vibrational frequencies were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. A study on the electronic properties, such as HOMO and LUMO energies were performed by time independent DFT approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (μ) and first hyper polarizability (β) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results show that the INAME molecule may have microscopic nonlinear optical (NLO) behavior with non zero values. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by gauge independent atomic orbital (GIAO) method.

  1. The control of chemical weapons: A strategic analysis

    SciTech Connect

    Stern, J.E.

    1992-01-01

    This thesis develops an analytical framework for optimal design of a ban on chemical weapons (CW). The thesis addresses two principal questions: first, could it be in the interest of individual states to adopt a CW ban, even if compliance by adversaries cannot be presupposed Second, how can designers of the treaty maximize incentives to accede and comply, but simultaneously minimize the threat to national sovereignty, including the risk of giving up a deterrent stockpile, and the risk that sensitive information would be revealed during inspections Three problems can plague any disarmament agreement. The first danger is that the agreement will be so minimalist that although all countries may adhere to it, it will have little effect on international behavior. The second danger is that the treaty will have such a weak enforcement mechanism that although nations may accede, they may not comply under conditions of international stress. The third danger is that the terms of the arrangement will be so onerous that few nations will agree to adopt it in the first place. This thesis develops a framework for thinking about how to strike the proper balance between these competing concerns. A salient characteristic of CW is the relative ease with which they can be produced in secret. The dissertation analyzes the effectiveness of inspection procedures of varying intrusiveness, and investigates the risks to sensitive government and industrial facilities. The thesis concludes with an analysis of the extent to which a ban on a single weapon could enhance the stability of the [open quotes]balance of terror.[close quotes] The author makes specific policy recommendations about how to set the optimal level of enforcement so that the ban is likely to succeed, and thus become more than a symbolic gesture.

  2. Fuzzy clustering analysis of the first 10 MEIC chemicals.

    PubMed

    Sârbu, C; Pop, H F

    2000-03-01

    In this paper, we discuss the classification results of the toxicological responses of 32 in vivo and in vitro test systems to the first 10 MEIC chemicals. In this order we have used different fuzzy clustering algorithms, namely hierarchical fuzzy clustering, hierarchical and horizontal fuzzy characteristics clustering and a new clustering technique, namely fuzzy hierarchical cross-classification. The characteristics clustering technique produces fuzzy partitions of the characteristics (chemicals) involved and thus it is a useful tool for studying the (dis)similarities between different chemicals and for essential chemicals selection. The cross-classification algorithm produces not only a fuzzy partition of the test systems analyzed, but also a fuzzy partition of the considered 10 MEIC (multicentre evaluation of in vitro cytotoxicity) chemicals. In this way it is possible to identify which chemicals are responsible for the similarities or differences observed between different groups of test systems. In another way, there is a specific sensitivity of a chemical for one or more toxicological tests. PMID:10665388

  3. Ultrasensitive gas-phase chemical sensing based on functionalized photonic crystal nanobeam cavities.

    PubMed

    Chen, Yu; Fegadolli, William S; Jones, William M; Scherer, Axel; Li, Mo

    2014-01-28

    Photonic crystal nanobeam cavities with high-quality factors are very sensitive to the changes of the dielectric properties of their surroundings. Utilizing this high sensitivity and by applying chemical functionalization, an ultrasensitive chemical sensor for gases based on a nanobeam cavity was demonstrated. A limit of detection of 1.5 parts-per-billion (ppb) in ambient conditions, determined from the noise level of the system, was achieved for nerve agent simulant methyl salicylate. The nanobeam cavity's nonlinear thermo-optical bistability is also utilized to realize a threshold detector for cumulative chemical exposure. PMID:24299609

  4. SUPERORBITAL PHASE-RESOLVED ANALYSIS OF SMC X-1

    SciTech Connect

    Hu, Chin-Ping; Chou, Yi; Yang, Ting-Chang; Su, Yi-Hao E-mail: yichou@astro.ncu.edu.tw

    2013-08-10

    The high-mass X-ray binary SMC X-1 is an eclipsing binary with an orbital period of 3.89 days. This system exhibits a superorbital modulation with a period varying between {approx}40 days and {approx}65 days. The instantaneous frequency and the corresponding phase of the superorbital modulation can be obtained by a recently developed time-frequency analysis technique, the Hilbert-Huang transform (HHT). We present a phase-resolved analysis of both the spectra and the orbital profiles with the superorbital phase derived from the HHT. The X-ray spectra observed by the Proportional Counter Array on board the Rossi X-ray Timing Explorer are fitted well by a blackbody plus a Comptonized component. The plasma optical depth, which is a good indicator of the distribution of material along the line of sight, is significantly anti-correlated with the flux detected at 2.5-25 keV. However, the relationship between the plasma optical depth and the equivalent width of the iron line is not monotonic. There is no significant correlation for fluxes higher than {approx}35 mCrab but clear positive correlation when the intensity is lower than {approx}20 mCrab. This indicates that the iron line production is dominated by different regions of this binary system in different superorbital phases. To study the dependence of the orbital profile on the superorbital phase, we obtained the eclipse profiles by folding the All Sky Monitor light curve with the orbital period for different superorbital states. A dip feature, similar to the pre-eclipse dip in Her X-1, lying at orbital phase {approx}0.6-0.85, was discovered during the superorbital transition state. This indicates that the accretion disk has a bulge that absorbs considerable X-ray emission in the stream-disk interaction region. The dip width is anti-correlated with the flux, and this relation can be interpreted by the precessing tilted accretion disk scenario.

  5. Subcellular chemical and morphological analysis by stimulated Raman scattering microscopy and image analysis techniques

    PubMed Central

    D’Arco, Annalisa; Brancati, Nadia; Ferrara, Maria Antonietta; Indolfi, Maurizio; Frucci, Maria; Sirleto, Luigi

    2016-01-01

    The visualization of heterogeneous morphology, segmentation and quantification of image features is a crucial point for nonlinear optics microscopy applications, spanning from imaging of living cells or tissues to biomedical diagnostic. In this paper, a methodology combining stimulated Raman scattering microscopy and image analysis technique is presented. The basic idea is to join the potential of vibrational contrast of stimulated Raman scattering and the strength of imaging analysis technique in order to delineate subcellular morphology with chemical specificity. Validation tests on label free imaging of polystyrene-beads and of adipocyte cells are reported and discussed. PMID:27231626

  6. Subcellular chemical and morphological analysis by stimulated Raman scattering microscopy and image analysis techniques.

    PubMed

    D'Arco, Annalisa; Brancati, Nadia; Ferrara, Maria Antonietta; Indolfi, Maurizio; Frucci, Maria; Sirleto, Luigi

    2016-05-01

    The visualization of heterogeneous morphology, segmentation and quantification of image features is a crucial point for nonlinear optics microscopy applications, spanning from imaging of living cells or tissues to biomedical diagnostic. In this paper, a methodology combining stimulated Raman scattering microscopy and image analysis technique is presented. The basic idea is to join the potential of vibrational contrast of stimulated Raman scattering and the strength of imaging analysis technique in order to delineate subcellular morphology with chemical specificity. Validation tests on label free imaging of polystyrene-beads and of adipocyte cells are reported and discussed. PMID:27231626

  7. Spectral analysis of four meteors. [chemical compositions and spectral emissions

    NASA Technical Reports Server (NTRS)

    Harvey, G. A.

    1973-01-01

    Four meteor spectra are analyzed for chemical composition and radiative processes. The chemical compositions of the Taurid, Geminid, and Perseid meteors were found to be similar to that of a typical stony meteorite. The chemical composition of the sporadic meteor was found to be similar to that of a nickel iron meteorite. The radiation from optical meteors was found to be similar to that of a low temperature gas, except that strong, anomalous ionic radiation is superposed on the neutral radiation in bright, fast meteors.

  8. A Novel PTR-ToF-MS Inlet System for On-line Chemical Analysis of SOA

    NASA Astrophysics Data System (ADS)

    Eichler, Philipp; Müller, Markus; D'Anna, Barbara; Wisthaler, Armin

    2014-05-01

    Secondary organic aerosol (SOA) is formed from biogenic and anthropogenic precursors in the atmosphere. Because of its impact on human health and the environment there is a strong interest in understanding the chemistry of SOA formation and transformation. Its volatility, chemical complexity and reactivity and low ambient concentrations challenge the chemical analysis of SOA. Here we present a novel analytical setup for on-line measurements of SOA under ambient conditions by chemical ionization mass spectrometry. The method overcomes current limitations in the chemical analysis of SOA by combining on-line enrichment of the particle concentration and on-line mass spectrometric detection using soft chemical ionization. On-line sampling allows for highly time-resolved analysis of organic aerosol compounds and avoids potential sampling artifacts from sample pre-collection and pretreatment. The deployment of a soft ionization method minimizes the fragmentation of fragile organic aerosol compounds in the mass spectrometer. A proton-transfer-reaction time-of-flight mass-spectrometer (PTR-ToF-MS) is combined with a three-stage aerosol inlet system consisting of an activated carbon monolith denuder, an aerodynamic lens (ADL) and a thermodesorption unit. The denuder strips off gas-phase organic compounds and the ADL enriches the particle concentration in the sample flow. Ultimately, organic aerosol compounds are volatilized at 120 °C in the thermodesorption unit before being introduced into the PTR-ToF-MS system for chemical analysis. The ADL is designed to increase the particle concentration in the sample flow by a factor of up to 50 for particles in the size range between 50 and 1000 nm. This novel enrichment step enables the real-time in situ analysis of SOA at sub µg/m³-levels by PTR-ToF-MS. This work is funded through the PIMMS ITN, which is supported by the European Commission's 7th Framework Programme under grant agreement number 287382.

  9. Disposal of chemical agents and munitions stored at Pueblo Depot Activity, Colorado. Final, Phase 1: Environmental report

    SciTech Connect

    Terry, J.W.; Blasing, T.J.; Ensminger, J.T.; Johnson, R.O.; Schexnayder, S.M.; Shor, J.T.; Staub, W.P.; Tolbert, V.R.; Zimmerman, G.P.

    1995-04-01

    Under the Chemical Stockpile Disposal Program (CSDP), the US Army proposes to dispose of lethal chemical agents and munitions stored at eight existing Army installations in the continental United States. In 1988, the US Army issued the final programmatic environmental impact statement (FPEIS) for the CSDP. The FPEIS and the subsequent Record of Decision (ROD) identified an on-site disposal process as the preferred method for destruction of the stockpile. That is, the FPEIS determined the environmentally preferred alternative to be on-site disposal in high-temperature incinerators, while the ROD selected this alternative for implementation as the preferred method for destruction of the stockpile. In this Phase I report, the overall CSDP decision regarding disposal of the PUDA Stockpile is subjected to further analyses, and its validity at PUDA is reviewed with newer, more detailed data than those providing the basis for the conclusions in the FPEIS. The findings of this Phase I report will be factored into the scope of a site-specific environmental impact statement to be prepared for the destruction of the PUDA stockpile. The focus of this Phase I report is on those data identified as having the potential to alter the Army`s previous decision regarding disposal of the PUDA stockpile; however, several other factors beyond the scope of this Phase I report must also be acknowledged to have the potential to change or modify the Army`s decisions regarding PUDA.

  10. Coupling of physical erosion and chemical weathering after phases of intense human activity

    NASA Astrophysics Data System (ADS)

    Schoonejans, Jerome; Vanacker, Veerle; Opfergelt, Sophie; Ameijeiras-Mariño, Yolanda; Kubik, Peter W.

    2014-05-01

    Anthropogenic disturbance of natural vegetation profoundly alters the lateral and vertical fluxes of soil nutrients and particles at the land surface. Human-induced acceleration of soil erosion can thereby result in an imbalance between physical erosion, soil production and chemical weathering. The (de-)coupling between physical erosion and chemical weathering in ecosystems with strong anthropogenic disturbances is not yet fully understood, as earlier studies mostly focused on natural ecosystems. In this study, we explore the chemical weathering intensity for four study sites located in the Internal Zone of the Spanish Betic Cordillera. Most of the sites belong to the Nevado-Filabres complex, but are characterized by different rates of long-term exhumation, 10Be catchment-wide denudation and hill slope morphology. Denudation rates are generally low, but show large variation between the three sites (from 23 to 246 mm kyr-1). The magnitude of denudation rates is consistent with longer-term uplift rates derived from marine deposits, fission-track measurements and vertical fault slip rates. Two to three soil profiles were sampled per study site at exposed ridge tops. All soils overly fractured mica schist, and are very thin (< 60cm). In each soil profile, we sampled 5 depth slices, rock fragments and the (weathered) bedrock. In total, 38 soil and 20 rock samples were analyzed for their chemical composition. The chemical weathering intensity is constrained by the Chemical Depletion Fraction that is based on a chemical mass balance approach using Zr as an immobile element. Chemical weathering accounts for 5 to 35% of the total mass lost due to denudation. We observe systematically higher chemical weathering intensities (CDFs) in sites with lower denudation rates (and vice versa), suggesting that weathering is supply-limited. Our measurements of soil elemental losses from 10 soil profiles suggest that the observed variation in chemical weathering is strongly associated

  11. Meta-Analysis of the Chemical and Non-Chemical Stressors Affecting Childhood Obesity?

    EPA Science Inventory

    Background: Worldwide, approximately 42 million children under the age of 5 years are considered overweight or obese. While much research has focused on individual behaviors impacting obesity, little research has emphasized the complex interactions of numerous chemical and non-ch...

  12. Aqueous phase oligomerization of methyl vinyl ketone through photooxidation - Part 2: Development of the chemical mechanism and atmospheric implications

    NASA Astrophysics Data System (ADS)

    Ervens, B.; Renard, P.; Ravier, S.; Clément, J.-L.; Monod, A.

    2014-08-01

    We developed a chemical mechanism based on laboratory experiments that have shown efficient oligomerization from methyl vinyl ketone (MVK) in the bulk aqueous phase. Kinetic data are applied (if known) or fitted to the observed MVK decay and oligomer mass increase. The mechanism is then implemented into a multiphase box model that simulates (i) oligomer formation upon uptake of MVK from the gas phase, and (ii) SOA formation from isoprene, as a precursor of MVK and methacrolein (MACR) in the aqueous and gas phases. Model results show that under atmospheric conditions, the oligomer formation rate strongly depends on the availability of dissolved oxygen. If oxygen is consumed too quickly or its solubility is kinetically or thermodynamically limited, oligomerization is accelerated, in agreement with the laboratory studies. The comparison of predicted oligomer formation shows that for most model assumptions (e.g. depending on the assumed partitioning of MVK and MACR), SOA formation from isoprene in the gas phase exceeds aqueous SOA formation by a factor 3-4. However, at high aerosol liquid water content and potentially high partitioning of oligomer precursors into the aqueous phase, SOA formation in both phases might be equally efficient.

  13. SIMULATION MODELS FOR ENVIRONMENTAL MULTIMEDIA ANALYSIS OF TOXIC CHEMICALS

    EPA Science Inventory

    Multimedia understanding of pollutant behavior in the environment is of particular concern for chemicals that are toxic and are subject to accumulation in the environmental media (air, soil, water, vegetation) where biota and human exposure is significant. Multimedia simulation ...

  14. Disclosure of hydraulic fracturing fluid chemical additives: analysis of regulations.

    PubMed

    Maule, Alexis L; Makey, Colleen M; Benson, Eugene B; Burrows, Isaac J; Scammell, Madeleine K

    2013-01-01

    Hydraulic fracturing is used to extract natural gas from shale formations. The process involves injecting into the ground fracturing fluids that contain thousands of gallons of chemical additives. Companies are not mandated by federal regulations to disclose the identities or quantities of chemicals used during hydraulic fracturing operations on private or public lands. States have begun to regulate hydraulic fracturing fluids by mandating chemical disclosure. These laws have shortcomings including nondisclosure of proprietary or "trade secret" mixtures, insufficient penalties for reporting inaccurate or incomplete information, and timelines that allow for after-the-fact reporting. These limitations leave lawmakers, regulators, public safety officers, and the public uninformed and ill-prepared to anticipate and respond to possible environmental and human health hazards associated with hydraulic fracturing fluids. We explore hydraulic fracturing exemptions from federal regulations, as well as current and future efforts to mandate chemical disclosure at the federal and state level. PMID:23552653

  15. 40 CFR 761.272 - Chemical extraction and analysis of samples.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Chemical extraction and analysis of... Accordance with § 761.61(a)(2) § 761.272 Chemical extraction and analysis of samples. Use either Method... composite samples of PCB remediation waste. Use Method 8082 from SW-846, or a method validated under...

  16. Simultaneous Quantitative and Chemical Fingerprint Analysis of Receptaculum Nelumbinis Based on HPLC-DAD-MS Combined with Chemometrics.

    PubMed

    Liu, Haitao; Liu, Jiushi; Zhang, Jin; Qi, Yaodong; Jia, Xiaoguang; Zhang, Bengang; Xiao, Peigen

    2016-04-01

    A rapid and sensitive method based on HPLC-DAD-MS was developed for quantitative analysis of two flavonoids and chemical fingerprint analysis to evaluate the quality of Receptaculum Nelumbinis. The analysis was conducted on a Poroshell 120 C18 column (100 × 4.6 mm, 2.7 μm) with 0.2% formic acid buffer solution and methanol as mobile phases with gradient elution. This method displayed good linearity with R(2) at >0.9999 and limits of quantity <0.37 μg mL(-1). Relative standard deviation values for intra- and interday precision were <0.82 and 1.03%, respectively. The mean recovery of hyperoside was 95.54% and of isoquercitrin was 92.10%. Hyperoside and isoquercitrin were determined simultaneously, and 12 peaks in the chemical fingerprint were identified. The chemometric methods, including similarity analysis, hierarchical clustering analysis and principal component analysis, were applied to distinguish 11 batches of Receptaculum Nelumbinis samples. The above results could validate each other and successfully divide these samples into two groups. Moreover, hyperoside and isoquercitrin could be selected as chemical markers to evaluate the quality of Receptaculum Nelumbinis from different localities. This study demonstrated that the developed method was a powerful and beneficial tool to carry out the quality control of Receptaculum Nelumbinis. PMID:26921895

  17. Chemical Stockpile Disposal Program: Review and comment on the Phase 1 environmental report for the Pueblo Depot Activity, Pueblo, Colorado

    SciTech Connect

    Olshansky, S.J.; Krummel, J.R.; Policastro, A.J.; McGinnis, L.D.

    1994-03-01

    As part of the Chemical Stockpile Disposal Program, an independent review is presented of the US Army Phase I environmental report for the disposal of chemical agents and munitions stored at the Pueblo Depot Activity (PUDA) in Pueblo, Colorado. The Phase I report addresses new and additional concerns not incorporated in the final programmatic environmental impact statement (FPEIS). These concerns are addressed by examining site-specific data for the PUDA. On the basis of our review of the Phase I report, we concluded that on-site meteorological data from December 1988 to June 1992 appear to be of insufficient quality to have been used instead of the off-site Pueblo airport data. No additional meteorological data have been collected since June 1992. The Phase I report briefly mentions problems with the air pollution control system. These problems will likely require the systems to be upgraded at the Johnston Atoll site and at each of the other depots in the continental United States. Without such improvements, the probability of accidents during start-up and shutdown would likely increase. The Army has a lessons-learned program to incorporate improvements into the design of future facilities. The Phase I report does not make any design change commitments. These issues need to be fully evaluated and resolved before any final conclusion concerning the adequacy of the decision in the FPEIS can be made with respect to the PUDA. With the exception of this issue, the inclusion of other more detailed site-specific data in the Phase I report does not change the decision reached in the FPEIS (which favored on-site disposal at the PUDA). We recommend that site-specific data on water, ecological, socioeconomic, and cultural resources and emergency planning and preparedness be considered explicitly in the site-specific EIS decision-making process.

  18. CERENA: ChEmical REaction Network Analyzer—A Toolbox for the Simulation and Analysis of Stochastic Chemical Kinetics

    PubMed Central

    Kazeroonian, Atefeh; Fröhlich, Fabian; Raue, Andreas; Theis, Fabian J.; Hasenauer, Jan

    2016-01-01

    Gene expression, signal transduction and many other cellular processes are subject to stochastic fluctuations. The analysis of these stochastic chemical kinetics is important for understanding cell-to-cell variability and its functional implications, but it is also challenging. A multitude of exact and approximate descriptions of stochastic chemical kinetics have been developed, however, tools to automatically generate the descriptions and compare their accuracy and computational efficiency are missing. In this manuscript we introduced CERENA, a toolbox for the analysis of stochastic chemical kinetics using Approximations of the Chemical Master Equation solution statistics. CERENA implements stochastic simulation algorithms and the finite state projection for microscopic descriptions of processes, the system size expansion and moment equations for meso- and macroscopic descriptions, as well as the novel conditional moment equations for a hybrid description. This unique collection of descriptions in a single toolbox facilitates the selection of appropriate modeling approaches. Unlike other software packages, the implementation of CERENA is completely general and allows, e.g., for time-dependent propensities and non-mass action kinetics. By providing SBML import, symbolic model generation and simulation using MEX-files, CERENA is user-friendly and computationally efficient. The availability of forward and adjoint sensitivity analyses allows for further studies such as parameter estimation and uncertainty analysis. The MATLAB code implementing CERENA is freely available from http://cerenadevelopers.github.io/CERENA/. PMID:26807911

  19. CERENA: ChEmical REaction Network Analyzer--A Toolbox for the Simulation and Analysis of Stochastic Chemical Kinetics.

    PubMed

    Kazeroonian, Atefeh; Fröhlich, Fabian; Raue, Andreas; Theis, Fabian J; Hasenauer, Jan

    2016-01-01

    Gene expression, signal transduction and many other cellular processes are subject to stochastic fluctuations. The analysis of these stochastic chemical kinetics is important for understanding cell-to-cell variability and its functional implications, but it is also challenging. A multitude of exact and approximate descriptions of stochastic chemical kinetics have been developed, however, tools to automatically generate the descriptions and compare their accuracy and computational efficiency are missing. In this manuscript we introduced CERENA, a toolbox for the analysis of stochastic chemical kinetics using Approximations of the Chemical Master Equation solution statistics. CERENA implements stochastic simulation algorithms and the finite state projection for microscopic descriptions of processes, the system size expansion and moment equations for meso- and macroscopic descriptions, as well as the novel conditional moment equations for a hybrid description. This unique collection of descriptions in a single toolbox facilitates the selection of appropriate modeling approaches. Unlike other software packages, the implementation of CERENA is completely general and allows, e.g., for time-dependent propensities and non-mass action kinetics. By providing SBML import, symbolic model generation and simulation using MEX-files, CERENA is user-friendly and computationally efficient. The availability of forward and adjoint sensitivity analyses allows for further studies such as parameter estimation and uncertainty analysis. The MATLAB code implementing CERENA is freely available from http://cerenadevelopers.github.io/CERENA/. PMID:26807911

  20. Dynamics of chemical vapor sensing with MoS2 using 1T/2H phase contacts/channel.

    PubMed

    Friedman, Adam L; Perkins, F Keith; Hanbicki, Aubrey T; Culbertson, James C; Campbell, Paul M

    2016-06-01

    Ultra-thin transition metal dichalcogenides (TMDs) films show remarkable potential for use in chemical vapor sensing devices. Electronic devices fabricated from TMD films are inexpensive, inherently flexible, low-power, amenable to industrial-scale processing because of emergent growth techniques, and have shown high sensitivity and selectivity to electron donor analyte molecules important for explosives and nerve gas detection. However, for devices reported to date, the conductance response to chemical vapors is dominated by Schottky contacts, to the detriment of the sensitivity, selectivity, recovery, and obscuring their intrinsic behavior. Here, we use contact engineering to transition the contacts in a MoS2 FET-based chemical vapor sensor to the 1T conducting phase, while leaving the channel in the 2H semiconducting state, and thus providing Ohmic contacts to the film. We demonstrate that the resultant sensors have much improved electrical characteristics, are more selective, and recover fully after chemical vapor exposure-all major enhancements to previously MoS2 sensor devices. We identify labile nitrogen-containing electron donors as the primary species that generate a response in MoS2, and we study the dynamics of the sensing reactions, identifying two possible qualitative models for the chemical sensing reaction. PMID:27194452