WorldWideScience

Sample records for analysis structural chemical

  1. Computational analysis of RNA structures with chemical probing data.

    Science.gov (United States)

    Ge, Ping; Zhang, Shaojie

    2015-06-01

    RNAs play various roles, not only as the genetic codes to synthesize proteins, but also as the direct participants of biological functions determined by their underlying high-order structures. Although many computational methods have been proposed for analyzing RNA structures, their accuracy and efficiency are limited, especially when applied to the large RNAs and the genome-wide data sets. Recently, advances in parallel sequencing and high-throughput chemical probing technologies have prompted the development of numerous new algorithms, which can incorporate the auxiliary structural information obtained from those experiments. Their potential has been revealed by the secondary structure prediction of ribosomal RNAs and the genome-wide ncRNA function annotation. In this review, the existing probing-directed computational methods for RNA secondary and tertiary structure analysis are discussed. Copyright © 2015 Elsevier Inc. All rights reserved.

  2. Uranium complexes with macrosyclic polyethers. Synthesis and structural chemical analysis

    International Nuclear Information System (INIS)

    Elbasyouny, A.

    1983-01-01

    This dissertation reports about studies on the chemical coordination behaviour of uranium of oxidation stages IV and VI with regard to twelve different macrocyclic ligands. For the preparation of the complexes, for every system a different method has been developed. The elementary analysis of the various complexes including the uranium had been done by X-ray fluorescence analysis, and the structural characterization proceeded via vibrational, uv-vis and emission spectroscopy as well as 1 H-NMR and 13 C-spin-lattice relaxation time studies. Conformational analysis of the polyethers used allowed the structural changes in the complexes to be observed. The structural analysis of the hydrous uranium VI crown ether complexes yielded information of characteristic features of these types of complexes. The first coordination sphere of the uranyl ion with covalently bonded anion remains unchanged. As to the water content, there is a certain range. Depending upon the solvent used, the complexes have two or four H 2 O molecules per formula unit. (orig./EF) [de

  3. Structural and chemical analysis of materials with high spatial resolution

    International Nuclear Information System (INIS)

    Benthem, K. van; Kraemer, S.; Sigle, W.; Ruehle, M.

    2002-01-01

    An understanding of the correlation between microstructures and properties of materials require the characterization of the material on many different length scales. Often the properties depend primarily on the atomistics of defects, such as dislocations and interfaces. The different techniques of transmission electron microscopy allow the characterization of the structure and of the chemical composition of materials with high spatial resolution to the atomic level: high resolution transmission electron microscopy allows the determination of the position of the columns of atoms (ions) with high accuracy. The accuracy which can be achieved in these measurements depends not only on the instrumentation but also on the quality of the transmitted specimen and on the scattering power of the atoms (ions) present in the analyzed column. The chemical composition can be revealed from investigations by analytical microscopy which includes energy dispersive x-ray spectroscopy, mainly quantitatively applied for heavy elements, and electron energy-loss spectroscopy. Furthermore, the energy-loss near-edge structure of EELS data results in information on the local band structure of unoccupied states of the excited atoms and, therefore, on bonding. A quantitative evaluation of convergent beam electron diffraction results in information on the electron charge density distribution of the bulk (defect-free) material. The different techniques are described and applied to different problems in materials science. lt will be shown that nearly atomic resolution can be achieved in high resolution electron microscopy and in analytical electron microscopy. Recent developments in electron microscopy instrumentation will result in atomic resolution in the foreseeable future. (author)

  4. Chemical structure of wood charcoal by infrared spectroscopy and multivariate analysis

    Science.gov (United States)

    Nicole Labbe; David Harper; Timothy Rials; Thomas Elder

    2006-01-01

    In this work, the effect of temperature on charcoal structure and chemical composition is investigated for four tree species. Wood charcoal carbonized at various temperatures is analyzed by mid infrared spectroscopy coupled with multivariate analysis and by thermogravimetric analysis to characterize the chemical composition during the carbonization process. The...

  5. Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm.

    Science.gov (United States)

    Skinnider, Michael A; Dejong, Chris A; Franczak, Brian C; McNicholas, Paul D; Magarvey, Nathan A

    2017-08-16

    Natural products represent a prominent source of pharmaceutically and industrially important agents. Calculating the chemical similarity of two molecules is a central task in cheminformatics, with applications at multiple stages of the drug discovery pipeline. Quantifying the similarity of natural products is a particularly important problem, as the biological activities of these molecules have been extensively optimized by natural selection. The large and structurally complex scaffolds of natural products distinguish their physical and chemical properties from those of synthetic compounds. However, no analysis of the performance of existing methods for molecular similarity calculation specific to natural products has been reported to date. Here, we present LEMONS, an algorithm for the enumeration of hypothetical modular natural product structures. We leverage this algorithm to conduct a comparative analysis of molecular similarity methods within the unique chemical space occupied by modular natural products using controlled synthetic data, and comprehensively investigate the impact of diverse biosynthetic parameters on similarity search. We additionally investigate a recently described algorithm for natural product retrobiosynthesis and alignment, and find that when rule-based retrobiosynthesis can be applied, this approach outperforms conventional two-dimensional fingerprints, suggesting it may represent a valuable approach for the targeted exploration of natural product chemical space and microbial genome mining. Our open-source algorithm is an extensible method of enumerating hypothetical natural product structures with diverse potential applications in bioinformatics.

  6. PACSY, a relational database management system for protein structure and chemical shift analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States); Yu, Wookyung [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Kim, Suhkmann [Pusan National University, Department of Chemistry and Chemistry Institute for Functional Materials (Korea, Republic of); Chang, Iksoo [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Yonsei University, Structural Biochemistry and Molecular Biophysics Laboratory, Department of Biochemistry (Korea, Republic of); Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States)

    2012-10-15

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.eduhttp://pacsy.nmrfam.wisc.edu.

  7. PACSY, a relational database management system for protein structure and chemical shift analysis.

    Science.gov (United States)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo; Lee, Weontae; Markley, John L

    2012-10-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu.

  8. PACSY, a relational database management system for protein structure and chemical shift analysis

    Science.gov (United States)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo

    2012-01-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu. PMID:22903636

  9. PACSY, a relational database management system for protein structure and chemical shift analysis

    International Nuclear Information System (INIS)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo; Lee, Weontae; Markley, John L.

    2012-01-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.eduhttp://pacsy.nmrfam.wisc.edu.

  10. A large scale analysis of information-theoretic network complexity measures using chemical structures.

    Directory of Open Access Journals (Sweden)

    Matthias Dehmer

    Full Text Available This paper aims to investigate information-theoretic network complexity measures which have already been intensely used in mathematical- and medicinal chemistry including drug design. Numerous such measures have been developed so far but many of them lack a meaningful interpretation, e.g., we want to examine which kind of structural information they detect. Therefore, our main contribution is to shed light on the relatedness between some selected information measures for graphs by performing a large scale analysis using chemical networks. Starting from several sets containing real and synthetic chemical structures represented by graphs, we study the relatedness between a classical (partition-based complexity measure called the topological information content of a graph and some others inferred by a different paradigm leading to partition-independent measures. Moreover, we evaluate the uniqueness of network complexity measures numerically. Generally, a high uniqueness is an important and desirable property when designing novel topological descriptors having the potential to be applied to large chemical databases.

  11. Analysis of Chemical Bonding and Structural Network of Gold Silicide in Core-Shell Silicon Nanowire

    Science.gov (United States)

    Swain, Bibhu P.; Swain, Bhabani S.

    2018-02-01

    The Au-catalyzed core-shell silicon nanowires (Si-NWs) were synthesized by chemical vapor deposition by using SiH4 and H2 precursor gases. The TEM and FTIR studies revealed that the Si-NWs consist of core silicon surrounded by a thick oxide sheath and Au distributed at the a-SiOx/Si interface. The x-ray photoelectron spectroscopy (XPS) was used to study the chemical composition and electronic environments of gold silicide in the a-SiO x /Si-NWs. The elemental analysis and chemical network of gold silicide of core-shell Si-NWs were explained on the basis of the random atomic distribution of Si, O and Au atoms. The Raman spectra and XRD peak reveal the crystalline core of Si-NWs. The individual contribution to the Au (4d) core orbital was deconvoluted to Au-Si-Au, Au-Si-O, Au-Au, Au-O-Au, Au-O-Si and Au=O/Au-O2 bonding structure. The analysis shows that the O linked with Si and Au has also contributed to growth of Si-NWs.

  12. From Structural Complexity to Structure-Property Relationships in Intermetallics: Development of Density Functional Theory-Chemical Pressure Analysis

    Science.gov (United States)

    Engelkemier, Joshua

    The unparalleled structural diversity of intermetallic compounds provides nearly unlimited potential for the discovery and optimization of materials with useful properties, such as thermoelectricity, superconductivity, magnetism, hydrogen storage, superelasticity, and catalysis. This same diversity, however, creates challenges for understanding and controlling the unpredictable structure of intermetallic phases. Moreover, the fundamental design principles that have proven so powerful in molecular chemistry do not have simple analogues for metallic, solid state materials. One of these basic principles is the concept of atomic size effects. Especially in densely packed crystal structures where the need to fill space is in competition with the atoms' preferences for ideal interatomic distances, substitution of one element in a compound for another with similar chemical properties yet different atomic size can have dramatic effects on the ordering of the atoms (which in turn affects the electronic structure, vibrational properties, and materials properties). But because the forces that hold metallic phases together are less easily understood from a local perspective than covalent or ionic interactions in other kinds of materials, it is usually unclear whether the atoms are organized to optimize stabilizing, bonding interactions or rather forced to be close together despite repulsive, steric interactions. This dissertation details the development of a theoretical method, called Density Functional Theory-Chemical Pressure (DFT-CP) analysis, to address this issue. It works by converting the distribution of total energy density from a DFT calculation into a map of chemical pressure through a numerical approximation of the first derivative of energy with respect to voxel volume. The CP distribution is then carefully divided into contact volumes between neighboring atoms, from which it is possible to determine whether atoms are too close together (positive CP) or too far

  13. Structural and quantum chemical analysis of exciton coupling in homo- and heteroaggregate stacks of merocyanines

    Science.gov (United States)

    Bialas, David; Zitzler-Kunkel, André; Kirchner, Eva; Schmidt, David; Würthner, Frank

    2016-01-01

    Exciton coupling is of fundamental importance and determines functional properties of organic dyes in (opto-)electronic and photovoltaic devices. Here we show that strong exciton coupling is not limited to the situation of equal chromophores as often assumed. Quadruple dye stacks were obtained from two bis(merocyanine) dyes with same or different chromophores, respectively, which dimerize in less-polar solvents resulting in the respective homo- and heteroaggregates. The structures of the quadruple dye stacks were assigned by NMR techniques and unambiguously confirmed by single-crystal X-ray analysis. The heteroaggregate stack formed from the bis(merocyanine) bearing two different chromophores exhibits remarkably different ultraviolet/vis absorption bands compared with those of the homoaggregate of the bis(merocyanine) comprising two identical chromophores. Quantum chemical analysis based on an extension of Kasha's exciton theory appropriately describes the absorption properties of both types of stacks revealing strong exciton coupling also between different chromophores within the heteroaggregate. PMID:27680284

  14. Synthesis, Crystal Structure, and Chemical-Bonding Analysis of BaZn(NCN2

    Directory of Open Access Journals (Sweden)

    Alex J. Corkett

    2017-12-01

    Full Text Available The ternary carbodiimide BaZn(NCN2 was prepared by a solid-state metathesis reaction between BaF2, ZnF2, and Li2NCN in a 1:1:2 molar ratio, and its crystal structure was determined from Rietveld refinement of X-ray data. BaZn(NCN2 represents the aristotype of the LiBa2Al(NCN4 structure which is unique to carbodiimide/cyanamide chemistry and is well regarded as being constructed from ZnN4 tetrahedra, sharing edges and vertices through NCN2− units to form corrugated layers with Ba2+ in the interlayer voids. Structural anomalies in the shape of the cyanamide units are addressed via IR spectrometry and DFT calculations, which suggest the presence of slightly bent N=C=N2− carbodiimide units with C2v symmetry. Moreover, chemical-bonding analysis within the framework of crystal orbital Hamilton population (COHP reveals striking similarities between the bonding interactions in BaZn(NCN2 and SrZn(NCN2 despite their contrasting crystal structures. BaZn(NCN2 is only the second example of a ternary post-transition metal carbodiimide, and its realization paves the way for the preparation of analogues featuring divalent transition metals at the tetrahedral Zn2+ site.

  15. The Virtual Product-Process Design Laboratory for Structured Chemical Product Design and Analysis

    DEFF Research Database (Denmark)

    Mattei, Michele; Yunus, Nor Alafiza Binti; Kalakul, Sawitree

    2014-01-01

    the design and analysis of a wide range of homogeneous formulated products: tailor-made blends, single phase liquid formulations and emulsion-based products. The decision making process is supported by dedicated property models and structured databases, specifically developed for each design problem scenario......The objective of this paper is to present new methods for design of chemicals based formulated products and their implementation in the software, the Virtual Product-Process Design Laboratory. The new products are tailor-made blended liquid products and emulsion-based products. The new software...... employs a template approach, where each template follows the same common steps in the workflow for design of formulated products, but has the option to employ different product specific property models, data and calculation routines, when necessary. With the new additions, the software is able to support...

  16. Structural and electrochemical analysis of chemically synthesized microcubic architectured lead selenide thin films

    Science.gov (United States)

    Bhat, T. S.; Shinde, A. V.; Devan, R. S.; Teli, A. M.; Ma, Y. R.; Kim, J. H.; Patil, P. S.

    2018-01-01

    The present work deals with the synthesis of lead selenide (PbSe) thin films by simple and cost-effective chemical bath deposition method with variation in deposition time. The structural, morphological, and electrochemical properties of as-deposited thin films were examined using characterization techniques such as X-ray diffraction spectroscopy (XRD), field-emission scanning electron microscopy (FE-SEM), X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV), galvanostatic charge-discharge and electrochemical impedance spectroscopy. XRD reveals formation of rock salt phase cubic structured PbSe. FE-SEM images show the formation of microcubic structured morphology. The existence of the PbSe is confirmed from the XPS analysis. On the other hand, CV curves show four reaction peaks corresponding to oxidation [PbSe and Pb(OH)2] and reduction (PbO2 and Pb(OH)2) at the surface of PbSe thin films. The PbSe:2 sample deposited for 80 min. shows maximum specific capacitance of 454 ± 5 F g- 1 obtained at 0.25 mA cm- 2 current density. The maximum energy density of 69 Wh kg- 1 was showed by PbSe:2 electrode with a power density of 1077 W kg- 1. Furthermore, electrochemical impedance studies of PbSe:2 thin film show 80 ± 3% cycling stability even after 500 CV cycles. Such results show the importance of microcubic structured PbSe thin film as an anode in supercapacitor devices.

  17. Chemical Security Analysis Center

    Data.gov (United States)

    Federal Laboratory Consortium — In 2006, by Presidential Directive, DHS established the Chemical Security Analysis Center (CSAC) to identify and assess chemical threats and vulnerabilities in the...

  18. Structural and chemical determination of the new nanolaminated carbide Mo2Ga2C from first principles and materials analysis

    International Nuclear Information System (INIS)

    Lai, C.-C.; Meshkian, R.; Dahlqvist, M.; Lu, J.; Näslund, L.-Å.; Rivin, O.; Caspi, E.N.; Ozeri, O.; Hultman, L.; Eklund, P.; Barsoum, M.W.; Rosen, J.

    2015-01-01

    Following our recent discovery of a new nanolaminated carbide, Mo 2 Ga 2 C, we herein present a detailed structural and chemical analysis of this phase based on ab initio calculations, X-ray photoelectron spectroscopy, high resolution scanning transmission electron microscopy, and neutron powder diffraction. Calculations suggest an energetically and dynamically stable structure for C in the octahedral sites between the Mo layers, with Ga bilayers – stacked in a simple hexagonal arrangement – between the Mo 2 C layers. The predicted elastic properties are below those of the related nanolaminate Mo 2 GaC. The predicted structure, including lattice parameters and atomic positions, is experimentally confirmed

  19. Catalytic chemical vapor deposition and structural analysis of MoS2 nanotubes

    Science.gov (United States)

    Weng, Mengting; Zhang, Meiqi; Yanase, Takashi; Uehara, Fumiya; Nagahama, Taro; Shimada, Toshihiro

    2018-03-01

    MoS2 nanotubes were synthesized by chemical vapor deposition (CVD) using six-horned octahedral FeO nanoparticles and gasified MoO3 and sulfur. The morphology and structure of the nanotubes were characterized by scanning electron microscopy (SEM), Raman spectroscopy, and transmission electron microscopy (TEM), showing that the nanotubes had a hollow structure. The hexagonal lattice of MoS2 was aligned parallel to the direction of the nanotubes. The catalytic activities of the Fe films and nanoparticles of Fe2O3, NiO, and Cu2O for the growth of MoS2 nanotubes were investigated. FeO was found to be the most effective catalyst tested.

  20. Gray Correlation Analysis on the Relationship Between Colloidal Structure and Chemical Component of Asphalt Colloid and Performance

    Directory of Open Access Journals (Sweden)

    X. J. Cao

    2015-01-01

    Full Text Available Asphalt is considered a colloidal material and it is important to study the relationship between its colloidal structure, chemical components and performance. The aromatic nucleus content of asphalt at different depth analysed by attenuated total reflection (ATR was taken as the index of colloid structure. The gray correlation was used to analyse the relationship between colloidal structure and chemical components of asphalt gel and performance. The results show that the correlation degree between the index of colloidal structure and saturates and resins is high, which proves that saturates and resins play an important role in asphalt colloid structure. With regard to the asphalt performance indexes, the complex modulus G* and the tangent of the phase angle (tan δ have good correlation with the index of colloidal structure at the temperature of 30 – 70 °C but poor correlation at the temperature of 70 – 90 °C. Low temperature performance has a good correlation with colloid structure index, and tg can better reflect the characteristics of colloidal structure. The analysis shows that the colloidal structure of asphalt is a complex system and it is necessary to use more than one index to characterize the performance.

  1. Chemical substructure analysis in toxicology

    Energy Technology Data Exchange (ETDEWEB)

    Beauchamp, R.O. Jr. [Center for Information on Toxicology and Environment, Raleigh, NC (United States)

    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.

  2. Structure validation in chemical crystallography

    Science.gov (United States)

    Spek, Anthony L.

    2009-01-01

    Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into an easy-to-use checkCIF/PLATON web-based IUCr service. The result of a crystal structure determination has to be supplied as a CIF-formatted computer-readable file. The checking software tests the data in the CIF for completeness, quality and consistency. In addition, the reported structure is checked for incomplete analysis, errors in the analysis and relevant issues to be verified. A validation report is generated in the form of a list of ALERTS on the issues to be corrected, checked or commented on. Structure validation has largely eliminated obvious problems with structure reports published in IUCr journals, such as refinement in a space group of too low symmetry. This paper reports on the current status of structure validation and possible future extensions. PMID:19171970

  3. Structural analysis of CdS thin films obtained by multiple dips of oscillating chemical bath

    International Nuclear Information System (INIS)

    Gutierrez Lazos, C.D.; Rosendo, E.; Ortega, M.; Oliva, A.I.; Tapia, O.; Diaz, T.; Juarez, H.; Garcia, G.; Rubin, M.

    2009-01-01

    Highly oriented CdS thin films with thicknesses greater than 1 μm were deposited by multiple dips, using oscillating chemical bath deposition (OCBD) at the bath temperature of 75 deg. C, and deposition time ranging from 15 to 75 min for a single dip. Samples with different thickness were prepared by repeating the deposition process for two and three times. The films deposited by a single dip have the α-greenockite structure showing the (0 0 2) as preferred orientation, as indicated by the X-ray diffraction measurements. This notable characteristic is preserved in the samples obtained from two or three dips. The crystallite size for the samples deposited by a single dip depends on the deposition time, because it varied from 23 to 37 nm as the deposition time increased. Nevertheless for samples deposited by two and three dips, the grain size shows no noticeable change, being about 22 nm.

  4. Structural analysis of CdS thin films obtained by multiple dips of oscillating chemical bath

    Energy Technology Data Exchange (ETDEWEB)

    Gutierrez Lazos, C.D. [Seccion de Electronica del Estado Solido, Centro de Investigacion y de Estudios Avanzados, Av. Instituto Politecnico Nacional 2508, Col. San Pedro Zacatenco, 07360 Mexico, D.F. (Mexico); Rosendo, E., E-mail: erosendo@siu.buap.m [Centro de Investigacion en Dispositivos Semiconductores, Universidad Autonoma de Puebla, 14 Sur y San Claudio, Col. San Manuel, C.P. 72570, Puebla (Mexico); Ortega, M. [Seccion de Electronica del Estado Solido, Centro de Investigacion y de Estudios Avanzados, Av. Instituto Politecnico Nacional 2508, Col. San Pedro Zacatenco, 07360 Mexico, D.F. (Mexico); Oliva, A.I. [Departamento de Fisica Aplicada, Centro de Investigacion y de Estudios Avanzados, Unidad Merida, A.P. 73 Cordemex, 97310 Merida, Yucatan (Mexico); Tapia, O.; Diaz, T.; Juarez, H.; Garcia, G. [Centro de Investigacion en Dispositivos Semiconductores, Universidad Autonoma de Puebla, 14 Sur y San Claudio, Col. San Manuel, C.P. 72570, Puebla (Mexico); Rubin, M. [Facultad de Ciencias de la Computacion, 14 Sur y San Claudio, Col. San Manuel, C.P. 72570, Puebla (Mexico)

    2009-11-25

    Highly oriented CdS thin films with thicknesses greater than 1 mum were deposited by multiple dips, using oscillating chemical bath deposition (OCBD) at the bath temperature of 75 deg. C, and deposition time ranging from 15 to 75 min for a single dip. Samples with different thickness were prepared by repeating the deposition process for two and three times. The films deposited by a single dip have the alpha-greenockite structure showing the (0 0 2) as preferred orientation, as indicated by the X-ray diffraction measurements. This notable characteristic is preserved in the samples obtained from two or three dips. The crystallite size for the samples deposited by a single dip depends on the deposition time, because it varied from 23 to 37 nm as the deposition time increased. Nevertheless for samples deposited by two and three dips, the grain size shows no noticeable change, being about 22 nm.

  5. Analysis of structural change in keratin fibers resulting from chemical treatments using Raman spectroscopy.

    Science.gov (United States)

    Kuzuhara, Akio

    2005-04-15

    In order to investigate the influence of chemical treatments (reduction, heating, and oxidation) on keratin fibers, the structure of virgin white human hair resulting from a permanent hair straightening process at various depths of cross-sectional samples was directly analyzed without isolating the cuticle and cortex, using Raman spectroscopy. The band shape of the cuticle was different from that of the cortex, and the cuticle had a more amorphous structure, compared with the cortex. The S-S band intensity existing in the hair surface remarkably decreased, while the S-S band intensity in the hair center was not changed by performing the reduction process. In the case of heating the keratin fibers after the reduction process, this tendency was unchanged. On the other hand, the amide III (unordered) band intensity in the cortex region increased, indicating that proteins existing throughout the cortex region caused a change to the random coil form. Moreover, approximately 95% of the disconnected -SS- groups were clearly reconnected by performing the oxidation process after heating (the degree of reconnection of -SS- groups was about 90%, in the case of oxidizing after reduction). From these experiments, we concluded that the heat treatment process in the permanent hair straightening treatment caused the randomization of proteins existing throughout the cortex region, thereby contributing to the acceleration of the reconnection of -SS- groups during the oxidation process. Copyright 2005 Wiley Periodicals, Inc.

  6. Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x).

    Science.gov (United States)

    Miyao, Tomoyuki; Kaneko, Hiromasa; Funatsu, Kimito

    2016-02-22

    Retrieving descriptor information (x information) from a value of an objective variable (y) is a fundamental problem in inverse quantitative structure-property relationship (inverse-QSPR) analysis but challenging because of the complexity of the preimage function. Herewith, we propose using a cluster-wise multiple linear regression (cMLR) model as a QSPR model for inverse-QSPR analysis. x information is acquired as a probability density function by combining cMLR and the prior distribution modeled with a mixture of Gaussians (GMMs). Three case studies were conducted to demonstrate various aspects of the potential of cMLR. It was found that the predictive power of cMLR was superior to that of MLR, especially for data with nonlinearity. Moreover, it turned out that the applicability domain could be considered since the posterior distribution inherits the prior distribution's feature (i.e., training data feature) and represents the possibility of having the desired property. Finally, a series of inverse analyses with the GMMs/cMLR was demonstrated with the aim to generate de novo structures having specific aqueous solubility.

  7. Generative models for chemical structures.

    Science.gov (United States)

    White, David; Wilson, Richard C

    2010-07-26

    We apply recently developed techniques for pattern recognition to construct a generative model for chemical structure. This approach can be viewed as ligand-based de novo design. We construct a statistical model describing the structural variations present in a set of molecules which may be sampled to generate new structurally similar examples. We prevent the possibility of generating chemically invalid molecules, according to our implicit hydrogen model, by projecting samples onto the nearest chemically valid molecule. By populating the input set with molecules that are active against a target, we show how new molecules may be generated that will likely also be active against the target.

  8. Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

    Science.gov (United States)

    Zaater, Sihem; Bouchoucha, Afaf; Djebbar, Safia; Brahimi, Meziane

    2016-11-01

    In the present work we calculate structural parameters, vibrational spectra (IR, 1H NMR and UV-Visible Absorption) and corresponding mode of vibrational assignments of two ligands derived from benzoxazole; L1: 2-(5-(trifluoromethylpyridin-2-yl)-benzoxazole and L2: 2-(5-methylpyridin-2-yl)-benzoxazole at B3LYP/6-311++G** level, in the gas phase. The HOMO and LUMO study is used to determine the charge transfer within the molecules. Reactivity descriptors such as ionization energy, electronic affinity, global hardness, global softness, electrophilicity, nucleophilicity and condensed Fukui functions using NBO population analysis are also determined to predict the reactivity of L1 and L2. The calculated geometrical parameters are in good agreement with those of similar benzoxazole derivatives. Theoretical frequencies assignments confirmed the experimental ones of these benzoxazole derivatives.

  9. Chemical process hazards analysis

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    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. Structural and Chemical Analysis of Gadolinium Halides Encapsulated within WS 2 Nanotubes

    KAUST Repository

    Anumol, E A

    2016-05-18

    The hollow cavities of nanotubes could serve as templates for the growth of size- and shape-confined functional nanostructures, giving rise to novel materials and properties. In this work, considering their potential application as MRI contrast agents, gadolinium halides are encapsulated within the hollow cavities of inorganic nanotubes of WS2 by capillary filling to obtain GdX3@WS2 nanotubes (where X = Cl, Br or I and @ means encapsulated in). Aberration corrected scanning/transmission electron microscopy (S/TEM) and spectroscopy is employed to understand the morphology and composition of the GdI3@WS2 nanotubes. The three dimensional morphology is studied with STEM tomography but understanding the compositional information is a non-trivial matter due to the presence of multiple high atomic number elements. Therefore, energy dispersive X-ray spectroscopy (EDS) tomography was employed revealing the three dimensional chemical composition. Molecular dynamics simulations of the filling procedure shed light into the mechanics behind the formation of the confined gadolinium halide crystals. The quasi-1D system employed here serves as an example of a TEM-based chemical nanotomography method that could be extended to other materials, including beam-sensitive soft materials.

  11. Structural and Chemical Analysis of the Zirconia-Veneering Ceramic Interface.

    Science.gov (United States)

    Inokoshi, M; Yoshihara, K; Nagaoka, N; Nakanishi, M; De Munck, J; Minakuchi, S; Vanmeensel, K; Zhang, F; Yoshida, Y; Vleugels, J; Naert, I; Van Meerbeek, B

    2016-01-01

    The interfacial interaction of veneering ceramic with zirconia is still not fully understood. This study aimed to characterize morphologically and chemically the zirconia-veneering ceramic interface. Three zirconia-veneering conditions were investigated: 1) zirconia-veneering ceramic fired on sandblasted zirconia, 2) zirconia-veneering ceramic on as-sintered zirconia, and 3) alumina-veneering ceramic (lower coefficient of thermal expansion [CTE]) on as-sintered zirconia. Polished cross-sectioned ceramic-veneered zirconia specimens were examined using field emission gun scanning electron microscopy (Feg-SEM). In addition, argon-ion thinned zirconia-veneering ceramic interface cross sections were examined using scanning transmission electron microscopy (STEM)-energy dispersive X-ray spectrometry (EDS) at high resolution. Finally, the zirconia-veneering ceramic interface was quantitatively analyzed for tetragonal-to-monoclinic phase transformation and residual stress using micro-Raman spectroscopy (µRaman). Feg-SEM revealed tight interfaces for all 3 veneering conditions. High-resolution transmission electron microscopy (HRTEM) disclosed an approximately 1.0-µm transformed zone at sandblasted zirconia, in which distinct zirconia grains were no longer observable. Straight grain boundaries and angular grain corners were detected up to the interface of zirconia- and alumina-veneering ceramic with as-sintered zirconia. EDS mapping disclosed within the zirconia-veneering ceramic a few nanometers thick calcium/aluminum-rich layer, touching the as-sintered zirconia base, with an equally thick silicon-rich/aluminum-poor layer on top. µRaman revealed t-ZrO2-to-m-ZrO2 phase transformation and residual compressive stress at the sandblasted zirconia surface. The difference in CTE between zirconia- and the alumina-veneering ceramic resulted in residual tensile stress within the zirconia immediately adjacent to its interface with the veneering ceramic. The rather minor chemical

  12. Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. II

    International Nuclear Information System (INIS)

    Arimoto, S.; Taylor, K.F.; Mezey, P.G.

    1995-01-01

    The methodology and theoretical framework of Part I of this series of articles have been further developed to the setting of the Banach algebra B(B) of all bounded operators acting on a Banach space B. Using the above setting B(B), certain dynamical systems of chemical kinetic equations are illustrated in conjunction with Part I and with the analysis of more general systems, some of which will be made in Part III of this series of articles. The main theorem and its auxiliary theorem in the present article elucidate in a unifying manner the structure and the underlying pattern of the spectral symmetry of linear operators (acting on Banach spaces and Hilbert spaces) that are investigated in each of the research fields of dynamical systems and quantum chemistry involving the spectral symmetry of alternant, hydrocarbons. 24 refs

  13. Structural and chemical analysis of annealed plasma-enhanced atomic layer deposition aluminum nitride films

    Energy Technology Data Exchange (ETDEWEB)

    Broas, Mikael, E-mail: mikael.broas@aalto.fi; Vuorinen, Vesa [Department of Electrical Engineering and Automation, Aalto University, P.O. Box 13500, FIN-00076 Aalto, Espoo (Finland); Sippola, Perttu; Pyymaki Perros, Alexander; Lipsanen, Harri [Department of Micro- and Nanosciences, Aalto University, P.O. Box 13500, FIN-00076 Aalto, Espoo (Finland); Sajavaara, Timo [Department of Physics, University of Jyväskylä, P.O. Box 35, FIN-40014 Jyväskylä (Finland); Paulasto-Kröckel, Mervi [Department of Electrical Engineering and Automation, Aalto University. P.O. Box 13500, FIN-00076 Aalto, Espoo (Finland)

    2016-07-15

    Plasma-enhanced atomic layer deposition was utilized to grow aluminum nitride (AlN) films on Si from trimethylaluminum and N{sub 2}:H{sub 2} plasma at 200 °C. Thermal treatments were then applied on the films which caused changes in their chemical composition and nanostructure. These changes were observed to manifest in the refractive indices and densities of the films. The AlN films were identified to contain light element impurities, namely, H, C, and excess N due to nonideal precursor reactions. Oxygen contamination was also identified in the films. Many of the embedded impurities became volatile in the elevated annealing temperatures. Most notably, high amounts of H were observed to desorb from the AlN films. Furthermore, dinitrogen triple bonds were identified with infrared spectroscopy in the films. The triple bonds broke after annealing at 1000 °C for 1 h which likely caused enhanced hydrolysis of the films. The nanostructure of the films was identified to be amorphous in the as-deposited state and to become nanocrystalline after 1 h of annealing at 1000 °C.

  14. Chemical structural analysis of diamondlike carbon films: I. Surface growth model

    Science.gov (United States)

    Takabayashi, Susumu; Ješko, Radek; Shinohara, Masanori; Hayashi, Hiroyuki; Sugimoto, Rintaro; Ogawa, Shuichi; Takakuwa, Yuji

    2018-02-01

    The surface growth mechanisms of diamondlike carbon (DLC) films has been clarified. DLC films were synthesized in atmospheres with a fixed methane-to-argon ratio at different temperatures up to 700 °C by the photoemission-assisted glow discharge of photoemission-assisted plasma-enhanced chemical vapor deposition. The electrical resistivity of the films decreased logarithmically as the synthesis temperature was increased. Conversely, the dielectric constant of the films increased and became divergent at high temperature. However, the very high electrical resistivity of the film synthesized at 150 °C was retained even after post-annealing treatments at temperatures up to 500 °C, and divergence of the dielectric constant was not observed. Such films exhibited excellent thermal stability and retained large amounts of hydrogen, even after post-annealing treatments. These results suggest that numerous hydrogen atoms were incorporated into the DLC films during synthesis at low temperatures. Hydrogen atoms terminate carbon dangling bonds in the films to restrict π-conjugated growth. During synthesis at high temperature, hydrogen was desorbed from the interior of the growing films and π-conjugated conductive films were formed. Moreover, hydrogen radicals were chemisorbed by carbon atoms at the growing DLC surface, leading to removal of carbon atoms from the surface as methane gas. The methane molecules decomposed into hydrocarbons and hydrogen radicals through the attack of electrons above the surface. Hydrogen radicals contributed to the etching reaction cycle of the film; the hydrocarbon radicals were polymerized by reacting with other radicals and the methane source. The polymer radicals remained above the film, preventing the supply of the methane source and disrupting the action of argon ions. At high temperatures, the resultant DLC films were rough and thin.

  15. Glucuronidated Flavonoids in Neurological Protection: Structural Analysis and Approaches for Chemical and Biological Synthesis.

    Science.gov (United States)

    Docampo, Maite; Olubu, Adiji; Wang, Xiaoqiang; Pasinetti, Giulio; Dixon, Richard A

    2017-09-06

    Both plant and mammalian cells express glucuronosyltransferases that catalyze glucuronidation of polyphenols such as flavonoids and other small molecules. Oral administration of select polyphenolic compounds leads to the accumulation of the corresponding glucuronidated metabolites at μM and sub-μM concentrations in the brain, associated with amelioration of a range of neurological symptoms. Determining the mechanisms whereby botanical extracts impact cognitive wellbeing and psychological resiliency will require investigation of the modes of action of the brain-targeted metabolites. Unfortunately, many of these compounds are not commercially available. This article describes the latest approaches for the analysis and synthesis of glucuronidated flavonoids. Synthetic schemes include both standard organic synthesis, semisynthesis, enzymatic synthesis and use of synthetic biology utilizing heterologous enzymes in microbial platform organisms.

  16. Research of chemical structure of atmospheric precipitation

    International Nuclear Information System (INIS)

    Korenyak, D.

    2001-01-01

    The structure of atmospheric precipitation changes in its passing through the air medium. Thus, the atmospheric precipitation is one of the ecological factors, acting regularly. The research of chemical structure of atmospheric precipitation is closely connected with the problems of turnover of elements, with sanitary - ecological conditions of regions, with the matters of agricultural equipment and of salt balance of the soils. In paper the author for the first time represents the data on chemical structure of precipitation in the town. The data of chemical analysis of 18 samples are given. Obtained results permitted, to a certain extent, to determine the mechanisms of formation of atmospheric precipitation in the region investigated and its genesis. (authors)

  17. Trends in information theory-based chemical structure codification.

    Science.gov (United States)

    Barigye, Stephen J; Marrero-Ponce, Yovani; Pérez-Giménez, Facundo; Bonchev, Danail

    2014-08-01

    This report offers a chronological review of the most relevant applications of information theory in the codification of chemical structure information, through the so-called information indices. Basically, these are derived from the analysis of the statistical patterns of molecular structure representations, which include primitive global chemical formulae, chemical graphs, or matrix representations. Finally, new approaches that attempt to go "back to the roots" of information theory, in order to integrate other information-theoretic measures in chemical structure coding are discussed.

  18. Graphic representation of 13C-nuclear magnetic resonance chemical shifts of oxygen-containing organosulfur compounds and its application to the structural analysis

    International Nuclear Information System (INIS)

    Sato, Soei; Nagata, Chikakiyo; Tanaka, Shigeyuki.

    1985-01-01

    A new method for the structural analysis of oxygen-containing organosulfur compounds was examined by 13 C-NMR spectroscopy. The 13 C-NMR spectra were measured for organosulfur compounds of various types such as sulfoxides, sulfones, sulfinic acids, sulfonyl chlorides, sulfonic acids and their salts, sulfuric acid ester compounds and sultam derivatives containing alkyl, alkenyl, alkinyl and aromatic ring groups. The spectra collected from literatures were also used. The 13 C-chemical shifts of α-carbon adjacent to sulfur atom in organosulfur compounds were classified according to the structural types of the compounds and classes of carbon atoms of alkane(CH 3 , CH 2 , > CH-, etc.), alkene, aromatic ring types. The graphic representation for these data was carried out in view of the structural analysis of these compounds. The chemical shifts for α-carbon of oxygen-containing organosulfur compounds were observed at lower-field range than that of sulfide and disulfide compounds. The chemical shifts of α-carbon are gradually shifted to lower-field in order of methyl, methylene, methyne and quaternary carbons. The chemical shifts of α-carbons were also affected by the adjacent groups and their structural types. Detailed graphic representations including adjacent groups were made for a series of compounds which have many kinds of β-groups. This method was succesfully applied to the structural analysis of a textile and polymer additive. (J.P.N.)

  19. Chemical and structural analysis of Eucalyptus globulus and E. camaldulensis leaf cuticles: a lipidized cell wall region

    Science.gov (United States)

    Guzmán, Paula; Fernández, Victoria; Graça, José; Cabral, Vanessa; Kayali, Nour; Khayet, Mohamed; Gil, Luis

    2014-01-01

    The plant cuticle has traditionally been conceived as an independent hydrophobic layer that covers the external epidermal cell wall. Due to its complexity, the existing relationship between cuticle chemical composition and ultra-structure remains unclear to date. This study aimed to examine the link between chemical composition and structure of isolated, adaxial leaf cuticles of Eucalyptus camaldulensis and E. globulus by the gradual extraction and identification of lipid constituents (cutin and soluble lipids), coupled to spectroscopic and microscopic analyses. The soluble compounds and cutin monomers identified could not be assigned to a concrete internal cuticle ultra-structure. After cutin depolymerization, a cellulose network resembling the cell wall was observed, with different structural patterns in the regions ascribed to the cuticle proper and cuticular layer, respectively. Our results suggest that the current cuticle model should be revised, stressing the presence and major role of cell wall polysaccharides. It is concluded that the cuticle may be interpreted as a modified cell wall region which contains additional lipids. The major heterogeneity of the plant cuticle makes it difficult to establish a direct link between cuticle chemistry and structure with the existing methodologies. PMID:25278953

  20. Chemical and structural analysis of Eucalyptus globulus and E. camaldulensis leaf cuticles: a lipidized cell wall region

    Directory of Open Access Journals (Sweden)

    Paula eGuzmán

    2014-09-01

    Full Text Available The plant cuticle has traditionally been conceived as an independent hydrophobic layer that covers the external epidermal cell wall. Due to its complexity, the existing relationship between cuticle chemical composition and ultra-structure remains unclear to date. This study aimed to examine the link between chemical composition and structure of isolated, adaxial leaf cuticles of Eucalyptus camaldulensis and E. globulus by the gradual extraction and identification of lipid constituents (cutin and soluble lipids, coupled to spectroscopic and microscopic analyses. The soluble compounds and cutin monomers identified could not be assigned to a concrete internal cuticle ultra-structure. After cutin depolymerization, a cellulose network resembling the cell wall was observed, with different structural patterns in the regions ascribed to the cuticle proper and cuticular layer, respectively. Our results suggest that the current cuticle model should be revised, stressing the presence and major role of cell wall polysaccharides. It is concluded that the cuticle may be interpreted as a modified cell wall region which contains additional lipids. The major heterogeneity of the plant cuticle makes it difficult to establish a direct link between cuticle chemistry and structure with the existing methodologies.

  1. Structural analysis of flavonoids in solution through DFT 1H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

    Science.gov (United States)

    De Souza, Leonardo A.; Tavares, Wagner M. G.; Lopes, Ana Paula M.; Soeiro, Malucia M.; De Almeida, Wagner B.

    2017-05-01

    In this work, we showed that comparison between experimental and theoretical 1H NMR chemical shift patterns, calculated using Density Functional Theory (DFT), can be used for the prediction of molecular structure of flavonoids in solution, what is experimentally accessible for gas phase (electron diffraction methods) and solid samples (X-ray diffraction). The best match between B3LYP/6-31G(d,p)-PCM 1H NMR calculations for B ring rotated structures and experimental spectra can provide information on the conformation adopted by polyphenols in solution (usually DMSO-d6, acetone-d6 as solvents), which may differ from solid state and gas phase observed structures, and also DFT optimized geometry in the vacuum.

  2. Structure, characteristics and potential of commercial equipment Total Reflection X Ray Fluorescence for multielemental chemical analysis: Current State

    International Nuclear Information System (INIS)

    Ayala Jimenez, Rony E.

    1999-01-01

    The method Total Reflection X-Ray Fluorescence for chemical multielemental analysis has evolved in the last years with the availability of commercial systems for applications in the field of electronics and chemical multielemental analysis in samples of mineral and biological origin. The basic components of these equipment cam be summarized in a system of excitement, a geometric arrangement (optics) for collimate and monochromatize the primary radiation, a X-rays detector, and the electronic si stem for spectral data acquisition including the software for spectra unfolding, qualitative and quantitative analysis, and the complete instrument operation. Additionally the makers offer the conventional 45 degrees geometry for the excitement solid and liquid samples of bigger volume in direct form. The available bibliographical and commercial information to the moment of preparing this lecture, basically reports the following types of components for the X-rays spectrometers in geometry of total reflection chemical multielemental analysis (they are excluded those RTFX equipment dedicated to the electronic industry for quality control of Si wafers purity used for the production of circuits (chips). Excitation: X-rays tube of high vacuum with power among 1300 to 2000 watts and different types of anode; X-rays ceramic metal tube, with power up to 40 watts, and anode of molybdenum, tug steno, etc. Detection: detector semiconductor of silicon-lithium cooled with liquid nitrogen; detector of solid state silicon cooled electrically (Si-PI N diode or detector of diffused silicon Sdd). Optics: multi stratum monochromator; multi stratum Ni-C monochromator; double multi stratum monochromator. Electronic: spectroscopical amplifier espectroscopico and ana logical digital convertor adapted to a personal computer IBM compatible, with software for qualitative and quantitative analysis of samples by means of Windows, and for the complete operation of the analyzer from the Pc. In this work

  3. Chemical laser systems analysis

    Energy Technology Data Exchange (ETDEWEB)

    Doughty, J.R.

    1988-11-01

    This paper presents a means by which the chemical laser device weight can be minimized with respect to its performance and the device power minimized with respect to the target range. Chemical laser performance parameters such as the specific power and nozzle power flux are then used in conjunction with weight and propagation models to determine system effectiveness. A measure of merit is given by which systems can be contrasted. An illustrative example is included in which DF and Iodine laser systems are compared for an airborne scenario. 14 references.

  4. Chemical analysis report 2014

    International Nuclear Information System (INIS)

    Elbouzidi, Saliha; Elyahyaoui, Adil; Ghassan, Acil; Marah, Hamid

    2014-01-01

    This report highlights the results of chemical analyzes related to Major elements, traces and heavy metals carried out at the CNESTEN DASTE in Rabat (Morocco), on behalf of Senegal. These analyzes cover 120 samples. The report presents the analytical techniques used (parameters and methods), a legend and the results tables.

  5. Chemical analysis report 2015

    International Nuclear Information System (INIS)

    2015-01-01

    This report highlights the results of chemical analyzes of fluorides, bromides, lithium and boron carried out at the CNESTEN DASTE in Rabat (Morocco), on behalf of Senegal. These analyzes cover 120 samples. The report presents the analytical techniques used (parameters and methods), a legend and the results tables.

  6. A chemometric analysis of ligand-induced changes in intrinsic fluorescence of folate binding protein indicates a link between altered conformational structure and physico-chemical characteristics

    DEFF Research Database (Denmark)

    Bruun, Susanne W; Holm, Jan; Hansen, Steen Ingemann

    2009-01-01

    Ligand binding alters the conformational structure and physico-chemical characteristics of bovine folate binding protein (FBP). For the purpose of achieving further information we analyzed ligand (folate and methotrexate)-induced changes in the fluorescence landscape of FBP. Fluorescence excitation...... of folate accords fairly well with the disappearance of strongly hydrophobic tryptophan residues from the solvent-exposed surface of FBP. The PARAFAC has thus proven useful to establish a hitherto unexplained link between parallel changes in conformational structure and physico-chemical characteristics...... of FBP induced by folate binding. Parameters for ligand binding derived from PARAFAC analysis of the fluorescence data were qualitatively and quantitatively similar to those obtained from binding of radiofolate to FBP. Herein, methotrexate exhibited a higher affinity for FBP than in competition...

  7. Nanoscale analysis of structural and chemical changes in aged hybrid Pt/NbOx/C fuel cell catalysts

    Science.gov (United States)

    Chinchilla, Lidia; Rossouw, David; Trefz, Tyler; Susac, Darija; Kremliakova, Natalia; Botton, Gianluigi A.

    2017-07-01

    We characterize the structural and chemical changes that take place in an electrochemically tested proton-exchange fuel cell cathode material composed of platinum nanoparticles on a niobium oxide-carbon black hybrid support. Two hybrid catalysts with different niobium oxide content (5 wt% and 12 wt%) are compared at the beginning and end of potential cycling. We observe an overall increase in the particle size of the hybrid catalysts after potential cycling, mediated by Ostwald ripening process. The general nanostructure of the catalysts was composed of small Pt-rich particles that were linked to niobium oxide particles. Nanoscale and microscale spectroscopy of the pristine materials reveals several co-existing oxidized forms of niobium (5+, 4+, 2+) in the systems; the most predominant being Nb(V). The study of the energy loss near-edge structure of the Niobium L2,3 edge of catalysts after being subjected to accelerated stress test (AST) potential cycles provides clues on the evolution of niobium oxides (NbOx), in which the relative distribution of Nb(V) decreases, while the number of Nb particles in lower oxidation states slightly increases. Furthermore, energy-dispersive spectroscopy reveals that the content of Nb decreased after cycling, implying that the loss of NbOx eventually altered the fraction of linked Pt-NbOx sites. The observed nanoscale catalyst changes and the presence of the NbOx may have important implications for developing an alternative design for improved hybrid catalyst materials.

  8. A worldwide analysis of within-canopy variations in leaf structural, chemical and physiological traits across plant functional types.

    Science.gov (United States)

    Niinemets, Ülo; Keenan, Trevor F; Hallik, Lea

    2015-02-01

    Extensive within-canopy light gradients importantly affect the photosynthetic productivity of leaves in different canopy positions and lead to light-dependent increases in foliage photosynthetic capacity per area (AA). However, the controls on AA variations by changes in underlying traits are poorly known. We constructed an unprecedented worldwide database including 831 within-canopy gradients with standardized light estimates for 304 species belonging to major vascular plant functional types, and analyzed within-canopy variations in 12 key foliage structural, chemical and physiological traits by quantitative separation of the contributions of different traits to photosynthetic acclimation. Although the light-dependent increase in AA is surprisingly similar in different plant functional types, they differ fundamentally in the share of the controls on AA by constituent traits. Species with high rates of canopy development and leaf turnover, exhibiting highly dynamic light environments, actively change AA by nitrogen reallocation among and partitioning within leaves. By contrast, species with slow leaf turnover exhibit a passive AA acclimation response, primarily determined by the acclimation of leaf structure to growth light. This review emphasizes that different combinations of traits are responsible for within-canopy photosynthetic acclimation in different plant functional types, and solves an old enigma of the role of mass- vs area-based traits in vegetation acclimation. © 2014 The Authors. New Phytologist © 2014 New Phytologist Trust.

  9. Quantitative chemical-structure evaluation using atom probe tomography: Short-range order analysis of Fe–Al

    Energy Technology Data Exchange (ETDEWEB)

    Marceau, R.K.W., E-mail: r.marceau@deakin.edu.au [Institute for Frontier Materials, Deakin University, Geelong, VIC 3216 (Australia); Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Straße 1, 40237 Düsseldorf (Germany); Ceguerra, A.V.; Breen, A.J. [Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006 (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006 (Australia); Raabe, D. [Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Straße 1, 40237 Düsseldorf (Germany); Ringer, S.P. [Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006 (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006 (Australia)

    2015-10-15

    Short-range-order (SRO) has been quantitatively evaluated in an Fe–18Al (at%) alloy using atom probe tomography (APT) data and by calculation of the generalised multicomponent short-range order (GM-SRO) parameters, which have been determined by shell-based analysis of the three-dimensional atomic positions. The accuracy of this method with respect to limited detector efficiency and spatial resolution is tested against simulated D0{sub 3} ordered data. Whilst there is minimal adverse effect from limited atom probe instrument detector efficiency, the combination of this with imperfect spatial resolution has the effect of making the data appear more randomised. The value of lattice rectification of the experimental APT data prior to GM-SRO analysis is demonstrated through improved information sensitivity. - Highlights: • Short-range-order (SRO) is quantitatively evaluated using atom probe tomography data. • Chemical species-specific SRO parameters have been calculated. • The accuracy of this method is tested against simulated D0{sub 3} ordered data. • Imperfect spatial resolution combined with finite detector efficiency causes a randomising effect. • Lattice rectification of the data prior to GM-SRO analysis is demonstrated to improve information sensitivity.

  10. Origin, Bulk Chemical Composition and Physical Structure of the Galilean Satellites of Jupiter: A Post-Galileo Analysis

    Science.gov (United States)

    Prentice, A. J. R.

    1999-01-01

    The origin of Jupiter and the Galilean satellite system is examined in the light of the new data that has been obtained by the NASA Galileo Project. In particular, special attention is given to a theory of satellite origin which was put forward at the start of the Galileo Mission and on the basis of which several predictions have now been proven successful. These predictions concern the chemical composition of Jupiter's atmosphere and the physical structure of the satellites. According to the proposed theory of satellite origin, each of the Galilean satellites formed by chemical condensation and gravitational accumulation of solid grains within a concentric family of orbiting gas rings. These rings were cast off equatorially by the rotating proto-Jovian cloud (PJC which contracted gravitationally to form Jupiter some 4 1/2 billion years ago. The PJC formed from the gas and grains left over from the gas ring that had been shed at Jupiter's orbit by the contracting proto-solar cloud (PSC Supersonic turbulent convection provides the means for shedding discrete gas rings. The temperatures T (sub n) of the system of gas rings shed by the PSC and PJC vary with their respective mean orbital radii R (sub n) (n = 0, 1,2,...) according as T (sub n) proportional to R (sub n) (exp -0.9). If the planet Mercury condenses at 1640 K, so accounting for the high density of that planet via a process of chemical fractionation between iron and silicates, then T (sub n) at Jupiter's orbit is 158 K. Only 35% of the water vapour condenses out. Thus fractionation between rock and ice, together with an enhancement in the abundance of solids relative to gas which takes place through gravitational sedimentation of solids onto the mean orbit of the gas ring, ensures nearly equal proportions of rock and ice in each of Ganymede and Callisto. Io and Europa condense above the H20 ice point and consist solely of hydrated rock (h-rock). The Ganymedan condensate consists of h-rock and H20 ice. For

  11. Chemical Analysis Facility

    Data.gov (United States)

    Federal Laboratory Consortium — FUNCTION: Uses state-of-the-art instrumentation for qualitative and quantitative analysis of organic and inorganic compounds, and biomolecules from gas, liquid, and...

  12. Microprocessors in automatic chemical analysis

    International Nuclear Information System (INIS)

    Goujon de Beauvivier, M.; Perez, J.-J.

    1979-01-01

    Application of microprocessors to programming and computing of solutions chemical analysis by a sequential technique is examined. Safety, performances reliability are compared to other methods. An example is given on uranium titration by spectrophotometry [fr

  13. Effect of Structural Heterogeneity in Chemical Composition on Online Single-Particle Mass Spectrometry Analysis of Sea Spray Aerosol Particles.

    Science.gov (United States)

    Sultana, Camille M; Collins, Douglas B; Prather, Kimberly A

    2017-04-04

    Knowledge of the surface composition of sea spray aerosols (SSA) is critical for understanding and predicting climate-relevant impacts. Offline microscopy and spectroscopy studies have shown that dry supermicron SSA tend to be spatially heterogeneous particles with sodium- and chloride-rich cores surrounded by organic enriched surface layers containing minor inorganic seawater components such as magnesium and calcium. At the same time, single-particle mass spectrometry reveals several different mass spectral ion patterns, suggesting that there may be a number of chemically distinct particle types. This study investigates factors controlling single particle mass spectra of nascent supermicron SSA. Depth profiling experiments conducted on SSA generated by a fritted bubbler and total ion intensity analysis of SSA generated by a marine aerosol reference tank were compared with observations of ambient SSA observed at two coastal locations. Analysis of SSA produced by utilizing controlled laboratory methods reveals that single-particle mass spectra with weak sodium ion signals can be produced by the desorption of the surface of typical dry SSA particles composed of salt cores and organic-rich coatings. Thus, this lab-based study for the first time unifies findings from offline and online measurements as well as lab and field studies of the SSA particle-mixing state.

  14. CHEMICAL AND STRUCTURAL CHARACTERIZATION OF ...

    African Journals Online (AJOL)

    a

    ... and carbon in the material after calcination at 800 °C indicates that calcium phosphate contained in rock is a carbonated fluoroapatite. Table 2. Chemical composition (in weight percentage) of raw and washed materials. Parameters. Raw material. Washed material. %CaO. 35.80. 55.6. %P2O5. 28.20. 38.30. % SiO2. 12.5.

  15. Structural and chemical analysis of grain boundaries and tellurium precipitates in commercial Cd1-xZnxTe

    International Nuclear Information System (INIS)

    Heffelfinger, J.R.; Medlin, D.L.; James, R.B.

    1998-01-01

    The structure and chemistry of grain boundaries in commercial Cd 1-x Zn x Te, prepared by the high-pressure Bridgman technique, have been analyzed using transmission electron microscopy, scanning electron microscopy, infrared-light microscopy and visible-light microscopy. These analyses show that the grain boundaries inside the Cd 1-x Zn x Te materials are decorated with tellurium precipitates. Analysis of a tellurium precipitate at a grain boundary by transmission electron microscopy and selected-area electron diffraction found the precipitate to consist of a single, saucer-shaped grain. Electron diffraction from the precipitate was consistent with the trigonal phase of tellurium (space group P3 1 21), which is the equilibrium phase at room temperature and atmospheric pressure. This precipitate was found to be aligned with one of the adjacent CZT grains such that the tellurium (0 bar 111) planes were nearly parallel to the CZT (111) planes. High-resolution transmission electron microscopy of the Te/Cd 1-x Zn x Te interface showed no tertiary phase at the interface. The structures of the grain boundaries and the Te/Cd 1-x Zn x Te interface are discussed and related to their possible implications on Cd 1-x Zn x Te gamma-ray detector performance

  16. CHEMICAL STRUCTURE INDEXING OF TOXICITY DATA ON ...

    Science.gov (United States)

    Standardized chemical structure annotation of public toxicity databases and information resources is playing an increasingly important role in the 'flattening' and integration of diverse sets of biological activity data on the Internet. This review discusses public initiatives that are accelerating the pace of this transformation, with particular reference to toxicology-related chemical information. Chemical content annotators, structure locator services, large structure/data aggregator web sites, structure browsers, International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) codes, toxicity data models and public chemical/biological activity profiling initiatives are all playing a role in overcoming barriers to the integration of toxicity data, and are bringing researchers closer to the reality of a mineable chemical Semantic Web. An example of this integration of data is provided by the collaboration among researchers involved with the Distributed Structure-Searchable Toxicity (DSSTox) project, the Carcinogenic Potency Project, projects at the National Cancer Institute and the PubChem database. Standardizing chemical structure annotation of public toxicity databases

  17. Growth, structural, optical, mechanical and quantum chemical analysis of unidirectional grown bis(guanidinium) 5-sulfosalicylate (BGSSA) single crystal

    Science.gov (United States)

    Sreedevi, R.; Saravana Kumar, G.; Amarsingh Bhabu, K.; Balu, T.; Murugakoothan, P.; Rajasekaran, T. R.

    2018-02-01

    Bis(guanidinium) 5-sulfosalicylate single crystal was grown by using Sankaranarayanan-Ramasamy (SR) method from the solution of methanol and water in equimolar ratio. Good quality crystal with 50 mm length and 10 mm in diameter was grown. The grown crystal was subjected to single crystal X-ray diffraction analysis to confirm the crystal structure and it was found to be orthorhombic. UV-Vis-NIR spectroscopic study revealed that the SR method grown crystal had good optical transparency with wide optical band gap of 4.4 eV. The presence of the functional groups and modes of vibrations were identified by FTIR spectroscopy recorded in the range 4000-400 cm-1. The mechanical strength of the grown crystal was confirmed using Vickers microhardness tester by applying load from 25 g to 100 g. Density functional theory (DFT) method with B3LYP/6-31-G (d,p) level basis set was employed and hence the optimized molecular geometry, first order hyperpolarizability, dipole moment, thermodynamic functions, molecular electrostatic potential and frontier molecular orbital analysis of the grown BGSSA sample was computed and analysed.

  18. Chemical Analysis for Nuclear Industry

    International Nuclear Information System (INIS)

    Han, Sun Ho; Kim, D. Y.; Kim, Y. B.

    2008-12-01

    Main objective of this project is to maintain chemical hot cell facility and essential chemical analysis instruments of Nuclear Chemistry Research Division(NCRD) in KAERI and is to support other nuclear R and D groups and nuclear industries providing precise data from the samples and specimens with these facility and instruments. The main items of chemical analysis were the determination of burn-up and fission gas of PWR high burn up UO 2 fuels and hydrogen in cladding material. Other Chemical analyses (element analysis by using ICP-AES, AA and EPMA; radio nuclide analysis by αβγ-spectrometer; isotope analysis by TI-MS, ICP-MS and Quadrupole MS; surface analysis by XRD, SEM; H,C,O analysis etc.) were carried out through this project from January 1st to December 31th of 2007 for the 7,263 cases from the nuclear R and D projects, from the facilities of nuclear fuel cycle examination and from the domestic nuclear industries such as nuclear power plants(KEPCO), fuel producing company(KNFC). Experiments related to the development of chemical analysis methods, A gas chromatography analysis method was established for a slightly negative pressure fission gas sample and thus the results were compared to and reviewed with those obtained by quadrupole mass spectrometer which already had been developed for the routine gas analysis support of the same sample. With using a packed molecular column and optimum temperature condition of oven, the fission gas compositions, nitrogen, krypton and xenon, could be separated clearly within 7 minute. According to the analysis results for the same fission gas samples, gas chromatograph and quadrupole mass spectrometer, the krypton analysis results of fission gases by the former was 2.65 % higher than those by the later. However analysis results of xenon by both methods were agreed well within 1 decimal point.Simultaneous multi-sample treatment system was developed to promote efficiency of chemical analysis methods and the burnup

  19. From structure diagrams to visual chemical patterns.

    Science.gov (United States)

    Schomburg, Karen; Ehrlich, Hans-Christian; Stierand, Katrin; Rarey, Matthias

    2010-09-27

    The intuitive way of chemists to communicate molecules is via two-dimensional structure diagrams. The straightforward visual representations are mostly preferred to the often complicated systematic chemical names. For chemical patterns, however, no comparable visualization standards have evolved so far. Chemical patterns denoting descriptions of chemical features are needed whenever a set of molecules is filtered for certain properties. The currently available representations are constrained to linear molecular pattern languages which are hardly human readable and therefore keep chemists without computational background from systematically formulating patterns. Therefore, we introduce a new visualization concept for chemical patterns. The common standard concept of structure diagrams is extended to account for property descriptions and logic combinations of chemical features in patterns. As a first application of the new concept, we developed the SMARTSviewer, a tool that converts chemical patterns encoded in SMARTS strings to a visual representation. The graphic pattern depiction provides an overview of the specified chemical features, variations, and similarities without needing to decode the often cryptic linear expressions. Taking recent chemical publications from various fields, we demonstrate the wide application range of a graphical chemical pattern language.

  20. Protein Structure Determination Using Chemical Shifts

    DEFF Research Database (Denmark)

    Christensen, Anders Steen

    chemical shifts. The method is benchmarked on folding simulations of five small proteins. In four cases the resulting structures are in excellent agreement with experimental data, the fifth case fail likely due to inaccuracies in the energy function. For the Chymotrypsin Inhibitor protein, a structure......In this thesis, a protein structure determination using chemical shifts is presented. The method is implemented in the open source PHAISTOS protein simulation framework. The method combines sampling from a generative model with a coarse-grained force field and an energy function that includes...... is determined using only chemical shifts recorded and assigned through automated processes. The CARMSD to the experimental X-ray for this structure is 1.1. Å. Additionally, the method is combined with very sparse NOE-restraints and evolutionary distance restraints and tested on several protein structures >100...

  1. Physico-chemical analysis of tannery solid waste and structural characterization of its isolated humic acids after composting.

    Science.gov (United States)

    Amir, Soumia; Benlboukht, Fatima; Cancian, Nadia; Winterton, Peter; Hafidi, Mohamed

    2008-12-30

    In Marrakech, solid by-products from tanneries are highly polluting, generating large amounts of nitrogenous and organic matter. In the present study composting is tested as a cost-effective method for waste management to overcome many of the environmental hazards and produce a stable, rich material for soil fertilization. Two composting trials were conducted after neutralization by ammonia or lime. The aim of the neutralization was to avoid the antimicrobial effects of the acidity in the tannery waste, thus ensuring correct composting. Different techniques such as elemental analysis and 13C NMR spectroscopy were applied to analyse humic acids isolated from raw and composted materials, and to monitor the process of tannery waste composting, and the stability and maturity of the final product according to the means of neutralization. Comparison of data showed similar behaviour in both trials, but the composting process appeared to be more complete following neutralization with lime. The C, H and N content decreased, while the O increased. The FTIR and 13C NMR spectra show the decrease of aliphatic compounds demonstrated by the reduction of absorbance around 2922cm(-1) and of the resonance in the C-alkyl area around 0-55ppm. The humic acids newly formed during composting were richer in the O-N alkyl and oxidized aromatic structures that increased almost twofold on composting after neutralization with lime. The first principal component axis PC1 (54%) separated C-aliphatic, C-carboxylic and other less stable and less polycondensed compounds such as polyphenols from the more polycondensed O-N alkyl and oxidized C-aromatic compounds.

  2. Chemical structure and dynamics: Annual report 1993

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.

    1994-07-01

    The Chemical Structure and Dynamics program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally-important interfaces. The research program is built around the established relationship between structure, thermodynamics, and kinetics. This research effort continues to evolve into a program of rigorous studies of fundamental molecular processes in model systems (e.g., well-characterized surfaces, single-component solutions, clusters, and biological molecules), and studies of complex systems found in the environment. Experimental studies of molecular and supramolecular structures and thermodynamics are key to understanding the nature of matter, and lead to direct comparison with computational results. Kinetic and mechanistic measurements, combined with real-time dynamics measurements of atomic and molecular motions during chemical reactions, provide for a molecular-level description of chemical reactions. The anticipated results of this work are the achievement of a quantitative understanding of chemical processes at complex interfaces, the development of new techniques for the detection and measurement of species at such interfaces, and the interpretation and extrapolation of the observations in terms of models of interfacial chemistry. The Chemical Structure and Dynamics research program includes five areas described in detail in this report: Reaction mechanisms at solid interfaces; Solution and solution interfaces; Structure and dynamics of biological systems; Analytical methods development; and atmospheric chemistry. Extended abstracts are presented for 23 studies.

  3. Chemical structure and dynamics: Annual report 1996

    International Nuclear Information System (INIS)

    Colson, S.D.; McDowell, R.S.

    1997-03-01

    The Chemical Structure and Dynamics (CS ampersand D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species

  4. Chemical structure and dynamics: Annual report 1996

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.; McDowell, R.S.

    1997-03-01

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species.

  5. Annual Report 2000. Chemical Structure and Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Colson, Steven D.; McDowell, Robin S.

    2001-04-15

    This annual report describes the research and accomplishments of the Chemical Structure and Dynamics Program in the year 2000, one of six research programs at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) - a multidisciplinary, national scientific user facility and research organization. The Chemical Structure and Dynamics (CS&D) program is meeting the need for a fundamental, molecular-level understanding by 1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; 2) developing a multidisciplinary capability for describing interfacial chemical processes relevant to environmental chemistry; and 3) developing state-of-the-art research and analytical methods for characterizing complex materials of the types found in natural and contaminated systems.

  6. Chemical structure and dynamics. Annual report 1995

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.; McDowell, R.S.

    1996-05-01

    The Chemical Structure and Dynamics program is a major component of Pacific Northwest National Laboratory`s Environmental Molecular Sciences Laboratory (EMSL), providing a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for the characterization of waste tanks and pollutant distributions, and for detection and monitoring of trace atmospheric species.

  7. Assessment of chemical species of lead accumulated in tidemarks of human articular cartilage by X-ray absorption near-edge structure analysis

    Energy Technology Data Exchange (ETDEWEB)

    Meirer, Florian [Atominstitut, Vienna University of Technology, 1020 Wien (Austria); MiNALab, CMM-Irst, Fondazione Bruno Kessler, Via Sommarive 18, 38123 Trento (Italy); Pemmer, Bernhard, E-mail: bpemmer@ati.ac.at [Atominstitut, Vienna University of Technology, 1020 Wien (Austria); Pepponi, Giancarlo [MiNALab, CMM-Irst, Fondazione Bruno Kessler, Via Sommarive 18, 38123 Trento (Italy); Zoeger, Norbert; Wobrauschek, Peter [Atominstitut, Vienna University of Technology, 1020 Wien (Austria); Sprio, Simone; Tampieri, Anna [Istituto di Scienza e Tecnologia dei Materiali Ceramici CNR, Faenca (Italy); Goettlicher, Joerg; Steininger, Ralph; Mangold, Stefan [Institute for Synchrotron Radiation, Karlsruhe Institute of Technology, Campus South, 76344 Eggenstein-Leopoldshafen (Germany); Roschger, Paul [Ludwig Boltzmann Institute of Osteology, Hanusch Hospital of WGKK and AUVA Trauma Centre Meidling, 4th Medical Department, Hanusch Hospital, Vienna (Austria); Berzlanovich, Andrea [Department of Forensic Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Hofstaetter, Jochen G. [Ludwig Boltzmann Institute of Osteology, Hanusch Hospital of WGKK and AUVA Trauma Centre Meidling, 4th Medical Department, Hanusch Hospital, Vienna (Austria); Department of Orthopaedics, Vienna General Hospital, Medical University of Vienna, A-1090 Vienna (Austria); Streli, Christina [Atominstitut, Vienna University of Technology, 1020 Wien (Austria)

    2011-03-01

    Lead is a toxic trace element that shows a highly specific accumulation in the transition zone between calcified and non-calcified articular cartilage, the so-called ‘tidemark’. Excellent agreement has been found between XANES spectra of synthetic Pb-doped carbonated hydroxyapatite and spectra obtained in the tidemark region and trabecular bone of normal human samples, confirming that in both tissues Pb is incorporated into the hydroxyapatite crystal structure of bone. During this study the µ-XANES set-up at the SUL-X beamline at ANKA was tested and has proven to be well suited for speciation of lead in human mineralized tissue samples. A highly specific accumulation of the toxic element lead was recently measured in the transition zone between non-calcified and calcified normal human articular cartilage. This transition zone, the so-called ‘tidemark’, is considered to be an active calcification front of great clinical importance. However, little is known about the mechanisms of accumulation and the chemical form of Pb in calcified cartilage and bone. Using spatially resolved X-ray absorption near-edge structure analysis (µ-XANES) at the Pb L{sub 3}-edge, the chemical state of Pb in the osteochondral region was investigated. The feasibility of the µ-XANES set-up at the SUL-X beamline (ANKA synchrotron light source) was tested and confirmed by comparing XANES spectra of bulk Pb-reference compounds recorded at both the XAS and the SUL-X beamline at ANKA. The µ-XANES set-up was then used to investigate the tidemark region of human bone (two patella samples and one femoral head sample). The spectra recorded at the tidemark and at the trabecular bone were found to be highly correlated with the spectra of synthetic Pb-doped carbonated hydroxyapatite, suggesting that in both of these very different tissues Pb is incorporated into the hydroxyapatite structure.

  8. The PubChem chemical structure sketcher

    Directory of Open Access Journals (Sweden)

    Ihlenfeldt Wolf D

    2009-12-01

    Full Text Available Abstract PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. Web-enabled chemical structure sketchers are not new, being in existence for years; however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects.

  9. In Situ XPS Chemical Analysis of MnSiO3 Copper Diffusion Barrier Layer Formation and Simultaneous Fabrication of Metal Oxide Semiconductor Electrical Test MOS Structures.

    Science.gov (United States)

    Byrne, Conor; Brennan, Barry; McCoy, Anthony P; Bogan, Justin; Brady, Anita; Hughes, Greg

    2016-02-03

    Copper/SiO2/Si metal-oxide-semiconductor (MOS) devices both with and without a MnSiO3 barrier layer at the Cu/SiO2 interface have been fabricated in an ultrahigh vacuum X-ray photoelectron spectroscopy (XPS) system, which allows interface chemical characterization of the barrier formation process to be directly correlated with electrical testing of barrier layer effectiveness. Capacitance voltage (CV) analysis, before and after tube furnace anneals of the fabricated MOS structures showed that the presence of the MnSiO3 barrier layer significantly improved electric stability of the device structures. Evidence of improved adhesion of the deposited copper layer to the MnSiO3 surface compared to the clean SiO2 surface was apparent both from tape tests and while probing the samples during electrical testing. Secondary ion mass spectroscopy (SIMS) depth profiling measurements of the MOS test structures reveal distinct differences of copper diffusion into the SiO2 dielectric layers following the thermal anneal depending on the presence of the MnSiO3 barrier layer.

  10. Quantitative chemical-structure evaluation using atom probe tomography: Short-range order analysis of Fe-Al.

    Science.gov (United States)

    Marceau, R K W; Ceguerra, A V; Breen, A J; Raabe, D; Ringer, S P

    2015-10-01

    Short-range-order (SRO) has been quantitatively evaluated in an Fe-18Al (at%) alloy using atom probe tomography (APT) data and by calculation of the generalised multicomponent short-range order (GM-SRO) parameters, which have been determined by shell-based analysis of the three-dimensional atomic positions. The accuracy of this method with respect to limited detector efficiency and spatial resolution is tested against simulated D03 ordered data. Whilst there is minimal adverse effect from limited atom probe instrument detector efficiency, the combination of this with imperfect spatial resolution has the effect of making the data appear more randomised. The value of lattice rectification of the experimental APT data prior to GM-SRO analysis is demonstrated through improved information sensitivity. Copyright © 2015 Elsevier B.V. All rights reserved.

  11. Rapid chemical analysis of allanite

    International Nuclear Information System (INIS)

    Nishiyama, Goro; Hayashi, Hiroshi

    1981-01-01

    Rapid chemical analysis of allanite was studied by atomic absorption spectrophotometry. Powdered sample was fused with mixture of sodium carbonate anhydrous and borax (4 : 1 weight) in platinum crucible and sample solution was prepared. SiO 2 , Fe 2 O 3 , Al 2 O 3 , MnO and rare earth metals were determined by atomic absorption spectrophotometry, CaO, MgO and Ce 2 O 3 by titration, ThO 2 by colorimetry, and La 2 O 3 by flame photometry respectively. For sample solution treated with hydrofluoric acid and sulfuric acid. Na 2 O and K 2 O were determined by atomic absorption spectrophotometry, TiO 2 and P 2 O 5 by colorimetry. Chemical analyses for four samples were carried out and gave consistent results. (author)

  12. Structural and physico-chemical analysis of calcium/strontium substituted, near-invert phosphate based glasses for biomedical applications.

    Science.gov (United States)

    Patel, U; Moss, R M; Hossain, K M Z; Kennedy, A R; Barney, E R; Ahmed, I; Hannon, A C

    2017-09-15

    Neutron diffraction, 23 Na and 31 P NMR, and FTIR spectroscopy have been used to investigate the structural effects of substituting CaO with SrO in a 40P 2 O 5 ·(16-x)CaO·20Na 2 O·24MgO·xSrO glass, where x is 0, 4, 8, 12 and 16mol%. The 31 P solid-state NMR results showed similar amounts of Q 1 and Q 2 units for all of the multicomponent glasses investigated, showing that the substitution of Sr for Ca has no effect on the phosphate network. The M-O coordinations (M=Mg, Ca, Sr, Na) were determined for binary alkali and alkaline earth metaphosphates using neutron diffraction and broad asymmetric distributions of bond length were observed, with coordination numbers that were smaller and bond lengths that were shorter than in corresponding crystals. The Mg-O coordination number was determined most reliably as 5.0(2). The neutron diffraction results for the multicomponent glasses are consistent with a structural model in which the coordination of Ca, Sr and Na is the same as in the binary metaphosphate glass, whereas there is a definite shift of Mg-O bonds to longer distance. There is also a small but consistent increase in the Mg-O coordination number and the width of the distribution of Mg-O bond lengths, as Sr substitutes for Ca. Functional properties, including glass transition temperatures, thermal processing windows, dissolution rates and ion release profiles were also investigated. Dissolution studies showed a decrease in dissolution rate with initial addition of 4mol% SrO, but further addition of SrO showed little change. The ion release profiles followed a similar trend to the observed dissolution rates. The limited changes in structure and dissolution rates observed for substitution of Ca with Sr in these fixed 40mol% P 2 O 5 glasses were attributed to their similarities in terms of ionic size and charge. Phosphate based glasses are extremely well suited for the delivery of therapeutic ions in biomedical applications, and in particular strontium plays an

  13. Chemical modification and structural analysis of protein isolates to produce hydrogel using Whitemouth croaker (Micropogonias furnieri) wastes.

    Science.gov (United States)

    Martins, Vilásia Guimarães; Costa, Jorge Alberto Vieira; Damodaran, Srinivasan; Prentice, Carlos

    2011-09-01

    Recovery and alteration of fish protein from wastes and its use has been regarded as a promising alternative to develop useful products once polymer gels have a high capacity of water uptake. This study aims to produce hydrogel, a super absorbent biopolymer from modified fish protein, in order to evaluate the protein structure. In the modified proteins, analyses of the extent of modification of the lysine residues, electrophoresis, and electrometric titration were performed. In the hydrogels were realized assays of swelling water. The proteins with more modifications were shown as 63.5% and 75.9% of lysine residues, from fish protein isolate obtained with alkaline and acid solubilization, respectively. The modified protein in that same rate presented 332.0 and 311.4 carboxyl groups. Accordingly, the hydrogel produced from alkaline and acid isolates reached a maximum water uptake in 24 h of 79.42 and 103.25 g(water)/g(dry gel), respectively.

  14. Comparison of Chemical Nano Structure, Rheological and ...

    African Journals Online (AJOL)

    In this research, chemical nano structures, rheological and mechanical properties of long oil alkyd resin which was synthesized using different polybasic acid catalysts have been studied. These catalyst were phosphoric acid, 1,2,4-benzene tricarboxylic acid and succinic acid. The new compounds were compared with ...

  15. SOME QUANTUM CHEMICAL STUDY ON THE STRUCTURAL ...

    African Journals Online (AJOL)

    Preferred Customer

    SOME QUANTUM CHEMICAL STUDY ON THE STRUCTURAL PROPERTIES OF. THREE UNSYMMETRICAL SCHIFF BASE LIGANDS. Iran Sheikhshoaie1*, VahidSaheb1 and Parisa Iranmanesh2. 1Department of Chemistry, Shahid Bahonar University of Kerman, Iran. 2Department of Chemistry, Payame Nour University ...

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

    Science.gov (United States)

    Sankar, Punnaivanam; Alain, Krief; Aghila, Gnanasekaran

    2010-05-24

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

  17. Chemical Structure and Dynamics annual report 1997

    International Nuclear Information System (INIS)

    Colson, S.D.; McDowell, R.S.

    1998-03-01

    The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE's environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous

  18. Chemical Structure and Dynamics annual report 1997

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.; McDowell, R.S.

    1998-03-01

    The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE`s environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous.

  19. ANALYSIS OF DEPENDENCE OF THE FLOW TEMPERATURE OF THE PLASTICIZED POLYMER ON THE CHEMICAL STRUCTURE AND CONCENTRATION OF THE POLYMER AND THE PLASTICIZER

    Directory of Open Access Journals (Sweden)

    Askadskiy Andrey Aleksandrovich

    2012-10-01

    Full Text Available Polymeric materials are widely used in construction. The properties of polymeric construction materials vary to a substantial extent; their durability, thermal stability, frost resistance, waterproof and dielectric properties are particularly pronounced. Their properties serve as the drivers of the high market demand for these products. These materials are applied as finishing materials, molded sanitary engineering products and effective thermal insulation and water proofing materials. The authors analyze the influence of the chemical structure and structural features of polymers on their properties. The authors consider flow and vitrification temperatures of polymers. These temperatures determine the parameters of polymeric products, including those important for the construction process. The analysis of influence of concentration of the plasticizer on the vitrification temperature is based on the two basic theories. In accordance with the first one, reduction of the vitrification temperature is proportionate to the molar fraction of the injected plasticizer. According to the second concept, reduction of the vitrification temperature is proportionate to the volume fraction of the injected solvent. Dependencies of the flow temperature on the molecular weight and the molar fraction of the plasticizer are derived for PVC. As an example, two plasticizers were considered, including dibutyl sebacate and dioctylftalatalate. The basic parameters of all mixtures were calculated through the employment of "Cascade" software programme (A.N. Nesmeyanov Institute of Organoelemental Connections, Russian Academy of Sciences.

  20. Chemical selectivity in structure determination by the time dependent analysis of in situ XRPD data: a clear view of Xe thermal behavior inside a MFI zeolite.

    Science.gov (United States)

    Palin, Luca; Caliandro, Rocco; Viterbo, Davide; Milanesio, Marco

    2015-07-14

    X-ray diffraction methods in general provide a representation of the average structure, thus allowing only limited chemical selectivity. As recently shown [D. Chernyshov, et al., Acta Crystallogr., Sect. A: Found. Crystallogr., 2011, 67, 327], some structural information on a subset of atoms can be obtained using the modulation enhanced diffraction (MED), thus providing a new tool that is able to enhance selectivity in diffraction. MED uses a periodic stimulus supplied in situ on a crystal while diffraction data are collected continuously during one or more stimulation periods. Such large data sets can then be treated by different methods. Herein, we present and compare phase sensitive detection (PSD) and principal component analysis (PCA) for in situ X-ray powder diffraction (XRPD) data treatment. The application of PCA to MED data is described for the first time in the present paper. Simulated and experimental MED powder data were produced using an MFI zeolite as a static spectator in which Xe, acting as the active species, is adsorbed and desorbed in a periodic manner. By demodulating the simulated and experimental data, MED allowed the powder diffraction pattern of the responding scattering density to be obtained and enabled the selective extraction of crystallographic information on Xe by solving the crystal structure of the active species independently of the static zeolite framework. The "real world" experiments indicated that the PSD-MED approach has some limitations related to the degree of fulfilment of some theoretical assumptions. When applied to in situ XRPD data, PCA, despite being based on blind statistical analysis, gave results similar to those obtained by PSD (based on Fourier analysis) for simulated data. Moreover, PCA is complementary to PSD thanks to its capability of gathering information on the Xe substructure even in the presence of a non-periodic stimulus, i.e. using the most simple stimulus shape as a single temperature ramp. In particular

  1. Annual Report 1998: Chemical Structure and Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    SD Colson; RS McDowell

    1999-05-10

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Labo- ratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of- the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interracial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in envi- ronmental chemistry and in nuclear waste proc- essing and storage; and (3) developing state-of- the-art analytical methods for characterizing com- plex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. Our program aims at achieving a quantitative understanding of chemical reactions at interfaces and, more generally, in condensed media, compa- rable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for pre- dicting macroscopic chemical behavior in con- densed and heterogeneous media, which will add significantly to the value of field-scale envi- ronmental models, predictions of short- and long- term nuclear waste storage stabilities, and other areas related to the primary missions of the U.S. Department of Energy (DOE).

  2. Chemical structure and dynamics. Annual report 1994

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.

    1995-07-01

    The Chemical Structure and Dynamics program was organized as a major component of Pacific Northwest Laboratory`s Environmental and Molecular Sciences Laboratory (EMSL), a state-of-the-art collaborative facility for studies of chemical structure and dynamics. Our program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces, and (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage. This research effort was initiated in 1989 and will continue to evolve over the next few years into a program of rigorous studies of fundamental molecular processes in model systems, such as well-characterized surfaces, single-component solutions, clusters, and biological molecules; and studies of complex systems found in the environment (multispecies, multiphase solutions; solid/liquid, liquid/liquid, and gas/surface interfaces; colloidal dispersions; ultrafine aerosols; and functioning biological systems). The success of this program will result in the achievement of a quantitative understanding of chemical reactions at interfaces, and more generally in condensed media, that is comparable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for predictions of macroscopic chemical behavior in condensed and heterogeneous media, adding significantly to the value of field-scale environmental models, the prediction of short- and long-term nuclear waste storage stabilities, and other problems related to the primary missions of the DOE.

  3. Spectral analysis, structural elucidation and evaluation of chemical reactivity of synthesized ethyl-4-[(2-cyano-acetyl)-hydrazonomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate through experimental studies and quantum chemical calculations

    Science.gov (United States)

    Rawat, P.; Singh, R. N.

    2014-09-01

    This paper describes the synthesis, spectral analysis, structural elucidation and chemical reactivity of pyrrole hydrazide-hydrazone: ethyl-4-[(2-cyano-acetyl)-hydrazonomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (ECAHDPC). The 1H, 13C NMR isotropic chemical shifts and electronic absorption spectra have been calculated by GIAO and TD-DFT methods, respectively, and corroborate well with experimental data. The NH proton of the hydrazide-hydrazones (lbond2 Cdbnd NNHCO) frame appears as singlet at δ = 11.69 ppm due to delocalization of nitrogen lone pair with carbonyl group and its proton involvement in intramolecular H-bonding. The calculated wavenumbers of dimer are in good agreement with the experimental results and confirm that the stable conformer forms dimer by hydrogen bonding interactions between pyrrolic NH and carbonyl Cdbnd O group of ester giving red shift and resonance assisted hydrogen bonding. The binding energy of intermolecular interaction is found to be 10.19 kcal/mol after basis set superposition error correction. QTAIM calculations confirm the existence of intermolecular conventional hydrogen bond (Nsbnd H⋯O), intra and intermolecular non-conventional hydrogen bond (Csbnd H⋯O) and intramolecular interaction (C⋯N). The NBO analysis has been performed to evaluate charge transfer and delocalization of electron density. The static first hyperpolarizability (β0) of monomer has been found to be 6.59 × 10-30 esu. The maximum value of reactivity descriptors (fk+, sk+, ωk+) at C(9) indicate that this site is more susceptible to nucleophilic attack, favoring for the formation of heterocyclic compounds.

  4. Chemical effects in the mine structure

    International Nuclear Information System (INIS)

    1992-02-01

    The main objective of the workshop was to bring together, and get talking to each other, long-term safety modellers, geochemical modellers and experimenters working in the field of chemical effects, and to give an insight into their respective activity areas and problem constellations. Lectures on the following subjects were given: modelling of chemical effects in long-term safety analysis; influence of brines; corrosion experiments; sorption experiments; actinide chemistry experiments; geochemical modelling; requirements of safety analyses and geochemical modelling. The workshop concluded with a detailed discussion of the subjects raised and of interdisciplinary aspects. (orig./DG) [de

  5. Neutron diffraction studies of chemical structure and interaction

    International Nuclear Information System (INIS)

    Lehmann, M.S.

    1985-01-01

    The analysis of chemical structure, using neutron crystallography, is reviewed. First the various aspects of neutron diffraction are discussed and special advantages are outlined. Then various themes within the study of three-dimensional crystalline material are treated. The most traditional of these, the location of light atoms in structures, is shown to remain important, and likewise high-precision work still gives much new information. Within the last decade powder analysis has become a tool in chemical analysis. This is partly due to developments in monochromator technology, computer applications and large area detectors. For very similar reasons studies of materials in real time and under extreme conditions are becoming frequent. We therefore observe both a continuing use of traditional neutron crystallographic techniques, and a growth of new methods and areas which depend on instrumental developments. With the advent of new sources and larger detector systems, further advances can thus be expected in the application of neutrons in structural chemistry. (author)

  6. Electronic structure, magnetic properties, and microstructural analysis of thiol-functionalized Au nanoparticles: role of chemical and structural parameters in the ferromagnetic behaviour

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero, Estefania; Munoz-Marquez, Miguel A., E-mail: miguel.angel@icmse.csic.e [Instituto de Ciencia de Materiales de Sevilla (CSIC-US) (Spain); Fernandez-Pinel, Enrique; Crespo, Patricia; Hernando, Antonio [Instituto de Magnetismo Aplicado (UCM-ADIF-CSIC) (Spain); Fernandez, Asuncion [Instituto de Ciencia de Materiales de Sevilla (CSIC-US) (Spain)

    2008-12-15

    Gold nanoparticles (NPs) have been stabilized with a variety of thiol-containing molecules in order to change their chemical and physical properties; among the possible capping systems, alkane chains with different lengths, a carboxylic acid and a thiol-containing biomolecule (tiopronin) have been selected as protecting shells for the synthesized NPs; the NPs solubility in water or organic solvents is determined by the protecting molecule. A full microstructural characterization of these NPs is presented in the current research work. It has been shown that NPs capped with alkanethiol chains have a marked ferromagnetic behaviour which might also be dependent on the chain length. The simultaneous presence of Au-Au and Au-S bonds together with a reduced particle diameter, and the formation of an ordered monolayer protective shell, have proved to be key parameters for the ferromagnetic-like behaviour exhibited by thiol-functionalized gold NPs.

  7. From glass structure to its chemical durability

    International Nuclear Information System (INIS)

    Angeli, F.

    2009-01-01

    The author gives an overview of his research activities. He more precisely reports studies related to glass structure based on nuclei observed by NMR and present in glasses of interest for nuclear activities. He discusses the influence of chemical composition on structure, and discusses information which can be extracted from network formers (Al, B) and modifiers (Na, Ca), and from oxygen present in the network linkages of oxide glasses. He discusses the different experimental and modelling approaches which enable structural and morphological information to be obtained at a mesoscopic scale. The last part deals with the investigation of the long term behaviour of confinement matrices (glassy matrix for medium-activity wastes, ceramic matrix)

  8. Technologies and microstructures for separation techniques in chemical analysis

    NARCIS (Netherlands)

    Spiering, Vincent L.; Spiering, V.L.; Lammerink, Theodorus S.J.; Jansen, Henricus V.; van den Berg, Albert; Fluitman, J.H.J.

    1996-01-01

    The possibilities for microtechnology in chemical analysis and separation techniques are discussed. The combination of the materials and the dimensions of structures can limit the sample and waste volumes on the one hand, but also increases the performance of the chemical systems. Especially in high

  9. Spectral analysis, structural elucidation, and evaluation of both nonlinear optical properties and chemical reactivity of a newly synthesized ethyl-3,5-dimethyl-4-[(toluenesulfonyl)-hydrazonomethyl]-1H-pyrrole-2-carboxylate through experimental studies and quantum chemical calculations

    Science.gov (United States)

    Singh, R. N.; Rawat, Poonam

    2013-12-01

    As part of study of hydrazide-hydrazones, we have synthesized ethyl-3,5-dimethyl-4-[(toluenesulfonyl)-hydrazonomethyl]-1H-pyrrole-2-carboxylate (EDTHMPC) and characterized by elemental analysis, FT-IR, UV-Vis, 1H, 13C NMR and Mass spectroscopy. The structure, spectral and thermodynamic parameters of EDTHMPC were quantum chemically calculated performing density functional level theory (DFT) with B3LYP functional and 6-31G (d,p) basis set. Electrophilic charge transfer (ECT) values of interacting molecules indicate that charge flows from p-toluene sulphonyl-hydrazide to ethyl-3,5-dimethyl-4-formyl-1H-pyrrole-2-carboxylate confirming the formation of product by nucleophilic attack. The calculated and experimental wavenumbers analysis confirms the formation of dimer. The calculated changes in thermodynamic quantities during dimer formation in gaseous phase have the negative values for ΔH, ΔG (kcal/mol) and ΔS (cal/mol-K) indicating that the dimer formation is exothermic and will proceed only at low temperature. The strength and nature of hydrogen bonding and weak interactions in dimer have been analyzed by 'Quantum theory of atoms in molecules' (QTAIM) and found to be five types of interactions in which three types are (C⋯N, CH⋯O and CH⋯HC) intramolecular and two types are (CO⋯HN and CH⋯OC) intermolecular. The calculated binding energy of dimer using DFT and QTAIM theory are 14.32 and 15.41 kcal/mol, respectively. The β0 value for monomer is calculated as 11.54 x 10-30 esu indicating microscopic nonlinear optical (NLO) behavior with non-zero values.

  10. Chemical compositions, methods of making the chemical compositions, and structures made from the chemical compositions

    Science.gov (United States)

    Yang, Lei; Cheng, Zhe; Liu, Ze; Liu, Meilin

    2015-01-13

    Embodiments of the present disclosure include chemical compositions, structures, anodes, cathodes, electrolytes for solid oxide fuel cells, solid oxide fuel cells, fuel cells, fuel cell membranes, separation membranes, catalytic membranes, sensors, coatings for electrolytes, electrodes, membranes, and catalysts, and the like, are disclosed.

  11. Chemical and structural characterization of natural phosphate of Hahotoe (Togo

    Directory of Open Access Journals (Sweden)

    Jean Louis Lacout

    2003-12-01

    Full Text Available Chemical and structural characterizations of natural phosphates of Hahotoe (Togo have been performed. From chemical analysis and FTIR study, it can be concluded that the material is carbonated fluoroapatite with poor substitution of calcium by cadmium and manganese. From these results, the molecular formula proposed is: Ca9.925Cd0.004Mn0.013[(PO45.886 (CO30.113]F2.Powder X-ray diffraction fitting results confirm that compound belongs to the apatite family crystallising in the hexagonal system, space group P63/m. The cell parameters are: a = 9.3547(5 Å; c = 6.8929(4 Å.

  12. Stochastic flux analysis of chemical reaction networks.

    Science.gov (United States)

    Kahramanoğulları, Ozan; Lynch, James F

    2013-12-07

    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. 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. 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.

  13. Chemical weathering within high mountain depositional structures

    Science.gov (United States)

    Emberson, R.; Hovius, N.; Hsieh, M.; Galy, A.

    2013-12-01

    Material eroded from active mountain belts can spend extended periods in depositional structures within the mountain catchments before reaching its final destination. This can be in the form of colluvial fills, debris fans, or alluvial valley fills and terraces. The existence of these landforms is testament to the catastrophic nature of the events that lead to their formation. Sourced by landslides or debris flows, the material that forms them is in many cases either unweathered or incompletely weathered (e.g. Hsieh and Chyi 2010). Due to their porosity and permeability, these deposits likely serve as locations for extensive chemical weathering within bedrock landscapes. Recent studies considering the weathering flux from active mountain belts (e.g. Calmels et al. 2011) have distinguished between shallow and deep groundwater in terms of the contribution to the solute budget from a catchment; in this study we have attempted to more tightly constrain the sources of these groundwater components in the context of the previously mentioned depositional structures. We have collected water samples from a large number of sites within the Chen-you-lan catchment (370 km2) in central west Taiwan to elucidate the location of chemical weathering as well as how the sourcing of weathering products varies depending on the meteorological conditions. Central Taiwan has good attributes for this work considering both the extremely active tectonics and tropical climate, (including extensive cyclonic activity) which stimulate both extensive physical erosion (Dadson et al. 2003) and chemical weathering (Calmels et al. 2011). The Chen-you-lan catchment in particular contains some of the largest alluvial deposits inside the Taiwan mountain belt (Hsieh and Chyi 2010). Our preliminary results suggest that weathering within intramontane deposits may be a significant source of solutes, with the hyporheic systems within mountain rivers of particular import. This input of solutes occurs over

  14. Biophysical analysis of the effect of chemical modification by 4-oxononenal on the structure, stability, and function of binding immunoglobulin protein (BiP.

    Directory of Open Access Journals (Sweden)

    Dinen D Shah

    Full Text Available Binding immunoglobulin protein (BiP is a molecular chaperone important for the folding of numerous proteins, which include millions of immunoglobulins in human body. It also plays a key role in the unfolded protein response (UPR in the endoplasmic reticulum. Free radical generation is a common phenomenon that occurs in cells under healthy as well as under stress conditions such as ageing, inflammation, alcohol consumption, and smoking. These free radicals attack the cell membranes and generate highly reactive lipid peroxidation products such as 4-oxononenal (4-ONE. BiP is a key protein that is modified by 4-ONE. In this study, we probed how such chemical modification affects the biophysical properties of BiP. Upon modification, BiP shows significant tertiary structural changes with no changes in its secondary structure. The protein loses its thermodynamic stability, particularly, that of the nucleotide binding domain (NBD where ATP binds. In terms of function, the modified BiP completely loses its ATPase activity with decreased ATP binding affinity. However, modified BiP retains its immunoglobulin binding function and its chaperone activity of suppressing non-specific protein aggregation. These results indicate that 4-ONE modification can significantly affect the structure-function of key proteins such as BiP involved in cellular pathways, and provide a molecular basis for how chemical modifications can result in the failure of quality control mechanisms inside the cell.

  15. Molecular activation analysis for chemical speciation studies

    International Nuclear Information System (INIS)

    Chai-Chifang

    1998-01-01

    The term of Molecular Activation Analysis (MAA) refers to an activation analysis method that is able to provide information about the chemical species of elements in system of interests, though its definition has remained to be assigned. Its development is strongly stimulated by the urgent need to know the chemical species of elements, because the total concentrations are often without any meaning when assessing health or environmental risks of trace elements.In practice, the MAA is a combination of conventional instrumental or radiochemical activation analysis and physical, chemical or biochemical separation techniques. The MAA is able to play a particular role in speciation studies. However, the critical point in the MAA is that it is not permitted to change the primitive chemical species of elements in systems, or the change has to be under control; in the meantime it is not allowed to form the 'new artifact' originally not present in systems. Some practical examples of MAA for chemical species research performed recently in our laboratory will be presented as follows: Chemical species of platinum group elements in sediment; Chemical species of iodine in marine algae; Chemical species of mercury in human tissues; Chemical species of selenium in corn; Chemical species of rare earth elements in natural plant, etc. The merits and limitations of MAA will be described as well. (author)

  16. Chemical Synthesis of K34-Ubiquitylated H2B for Nucleosome Reconstitution and Single-Particle Cryo-Electron Microscopy Structural Analysis.

    Science.gov (United States)

    Li, Jiabin; He, Qiaoqiao; Liu, Yuntao; Liu, Sanling; Tang, Shan; Li, Chengmin; Sun, Demeng; Li, Xiaorun; Zhou, Min; Zhu, Ping; Bi, Guoqiang; Zhou, Zhenghong; Zheng, Ji-Shen; Tian, Changlin

    2017-01-17

    Post-translational modifications (e.g., ubiquitylation) of histones play important roles in dynamic regulation of chromatin. Histone ubiquitylation has been speculated to directly influence the structure and dynamics of nucleosomes. However, structural information for ubiquitylated nucleosomes is still lacking. Here we report an alternative strategy for total chemical synthesis of homogenous histone H2B-K34-ubiquitylation (H2B-K34Ub) by using acid-cleavable auxiliary-mediated ligation of peptide hydrazides for site-specific ubiquitylation. Synthetic H2B-K34Ub was efficiently incorporated into nucleosomes and further used for single-particle cryo-electron microscopy (cryo-EM) imaging. The cryo-EM structure of the nucleosome containing H2B-K34Ub suggests that two flexible ubiquitin domains protrude between the DNA chains of the nucleosomes. The DNA chains around the H2B-K34 sites shift and provide more space for ubiquitin to protrude. These analyses indicated local and slight structural influences on the nucleosome with ubiquitylation at the H2B-K34 site. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Chemical analysis of the Fornax Dwarf galaxy

    NARCIS (Netherlands)

    Letarte, Bruno

    2007-01-01

    This thesis is entitled “Chemical Analysis of the Fornax Dwarf Galaxy”, and it’s main goal is to determine what are the chemical elements present in the stars of this galaxy in order to try and understand it’s evolution. Galaxies are not “static” objects, they move, form stars and can interact with

  18. Carotenoids Database: structures, chemical fingerprints and distribution among organisms.

    Science.gov (United States)

    Yabuzaki, Junko

    2017-01-01

    To promote understanding of how organisms are related via carotenoids, either evolutionarily or symbiotically, or in food chains through natural histories, we built the Carotenoids Database. This provides chemical information on 1117 natural carotenoids with 683 source organisms. For extracting organisms closely related through the biosynthesis of carotenoids, we offer a new similarity search system 'Search similar carotenoids' using our original chemical fingerprint 'Carotenoid DB Chemical Fingerprints'. These Carotenoid DB Chemical Fingerprints describe the chemical substructure and the modification details based upon International Union of Pure and Applied Chemistry (IUPAC) semi-systematic names of the carotenoids. The fingerprints also allow (i) easier prediction of six biological functions of carotenoids: provitamin A, membrane stabilizers, odorous substances, allelochemicals, antiproliferative activity and reverse MDR activity against cancer cells, (ii) easier classification of carotenoid structures, (iii) partial and exact structure searching and (iv) easier extraction of structural isomers and stereoisomers. We believe this to be the first attempt to establish fingerprints using the IUPAC semi-systematic names. For extracting close profiled organisms, we provide a new tool 'Search similar profiled organisms'. Our current statistics show some insights into natural history: carotenoids seem to have been spread largely by bacteria, as they produce C30, C40, C45 and C50 carotenoids, with the widest range of end groups, and they share a small portion of C40 carotenoids with eukaryotes. Archaea share an even smaller portion with eukaryotes. Eukaryotes then have evolved a considerable variety of C40 carotenoids. Considering carotenoids, eukaryotes seem more closely related to bacteria than to archaea aside from 16S rRNA lineage analysis. : http://carotenoiddb.jp. © The Author(s) 2017. Published by Oxford University Press.

  19. Optical MEMS for chemical analysis and biomedicine

    CERN Document Server

    Jiang, Hongrui

    2016-01-01

    This book describes the current state of optical MEMS in chemical and biomedical analysis and brings together current trends and highlights topics representing the most exciting progress in recent years in the field.

  20. Structural analysis of DAEs

    DEFF Research Database (Denmark)

    Poulsen, Mikael Zebbelin

    2002-01-01

    , by the implementation of the Simpy tool box. This is an object oriented system implemented in the Python language. It can be used for analysis of DAEs, ODEs and non-linear equation and uses e.g. symbolic representations of expressions and equations. The presentations of theory and algorithms for structural index...... analysis of DAE is original in the sense that it is based on a new matrix representation of the structural information of a general DAE system instead of a graph oriented representation. Also the presentation of the theory is found to be more complete compared to other presentations, since it e.g. proves....... The methodology is mainly based on strutural index analysis which is not limited by the index of the DAE as other methodologies. As a result of structural index analysis one can perform index reduction of the DAE and obtain the so-called augmented underlying ODE. It is also described, how to use the augmented...

  1. Chemical analysis of water in hydrogeology

    International Nuclear Information System (INIS)

    Flakova, R.; Zenisova, Z.; Seman, M.

    2010-01-01

    The aim of the monograph is to give complete information on the chemical analysis of water hydrogeology not only for the students program of Geology study (Bachelor degree study), Engineering Geology and Hydrogeology (Master's degree study) and Engineering Geology (doctoral level study), but also for students from other colleges and universities schools in Slovakia, as well as in the Czech Republic, dealing with the chemical composition of water and its quality, from different perspectives. The benefit would be for professionals with hydrogeological, water and environmental practices, who can find there all the necessary information about proper water sampling, the units used in the chemical analysis of water, expressing the proper chemical composition of water in its various parameters through classification of chemical composition of the water up to the basic features of physical chemistry at thermodynamic calculations and hydrogeochemical modelling.

  2. Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space.

    Science.gov (United States)

    Miyao, Tomoyuki; Funatsu, Kimito

    2017-08-01

    When chemical structures are searched based on descriptor values, or descriptors are interpreted based on values, it is important that corresponding chemical structures actually exist. In order to consider the existence of chemical structures located in a specific region in the chemical space, we propose to search them inside training data domains (TDDs), which are dense areas of a training dataset in the chemical space. We investigated TDDs' features using diverse and local datasets, assuming that GDB11 is the chemical universe. These two analyses showed that considering TDDs gives higher chance of finding chemical structures than a random search-based method, and that novel chemical structures actually exist inside TDDs. In addition to those findings, we tested the hypothesis that chemical structures were distributed on the limited areas of chemical space. This hypothesis was confirmed by the fact that distances among chemical structures in several descriptor spaces were much shorter than those among randomly generated coordinates in the training data range. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Chemical methods of rock analysis

    National Research Council Canada - National Science Library

    Jeffery, P. G; Hutchison, D

    1981-01-01

    A practical guide to the methods in general use for the complete analysis of silicate rock material and for the determination of all those elements present in major, minor or trace amounts in silicate...

  4. Predictive analysis of the influence of the chemical composition and pre-processing regimen on structural properties of steel alloys using machine learning techniques

    Science.gov (United States)

    Krishnamurthy, Narayanan; Maddali, Siddharth; Romanov, Vyacheslav; Hawk, Jeffrey

    We present some structural properties of multi-component steel alloys as predicted by a random forest machine-learning model. These non-parametric models are trained on high-dimensional data sets defined by features such as chemical composition, pre-processing temperatures and environmental influences, the latter of which are based upon standardized testing procedures for tensile, creep and rupture properties as defined by the American Society of Testing and Materials (ASTM). We quantify the goodness of fit of these models as well as the inferred relative importance of each of these features, all with a conveniently defined metric and scale. The models are tested with synthetic data points, generated subject to the appropriate mathematical constraints for the various features. By this we highlight possible trends in the increase or degradation of the structural properties with perturbations in the features of importance. This work is presented as part of the Data Science Initiative at the National Energy Technology Laboratory, directed specifically towards the computational design of steel alloys.

  5. Spectroscopic Chemical Analysis Methods and Apparatus

    Science.gov (United States)

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

    2017-01-01

    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. 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.

  6. Identifying secondary structures in proteins using NMR chemical shift 3D correlation maps

    Science.gov (United States)

    Kumari, Amrita; Dorai, Kavita

    2013-06-01

    NMR chemical shifts are accurate indicators of molecular environment and have been extensively used as aids in protein structure determination. This work focuses on creating empirical 3D correlation maps of backbone chemical shift nuclei for use as identifiers of secondary structure elements in proteins. A correlated database of backbone nuclei chemical shifts was constructed from experimental structural data gathered from entries in the Protein Data Bank (PDB) as well as isotropic chemical shift values from the RefDB database. Rigorous statistical analysis of the maps led to the conclusion that specific correlations between triplets of backbone chemical shifts are best able to differentiate between different secondary structures such as α-helices, β-strands and turns. The method is compared with similar techniques that use NMR chemical shift information as aids in biomolecular structure determination and performs well in tests done on experimental data determined for different types of proteins, including large multi-domain proteins and membrane proteins.

  7. Rapid and reliable protein structure determination via chemical shift threading.

    Science.gov (United States)

    Hafsa, Noor E; Berjanskii, Mark V; Arndt, David; Wishart, David S

    2018-01-01

    Protein structure determination using nuclear magnetic resonance (NMR) spectroscopy can be both time-consuming and labor intensive. Here we demonstrate how chemical shift threading can permit rapid, robust, and accurate protein structure determination using only chemical shift data. Threading is a relatively old bioinformatics technique that uses a combination of sequence information and predicted (or experimentally acquired) low-resolution structural data to generate high-resolution 3D protein structures. The key motivations behind using NMR chemical shifts for protein threading lie in the fact that they are easy to measure, they are available prior to 3D structure determination, and they contain vital structural information. The method we have developed uses not only sequence and chemical shift similarity but also chemical shift-derived secondary structure, shift-derived super-secondary structure, and shift-derived accessible surface area to generate a high quality protein structure regardless of the sequence similarity (or lack thereof) to a known structure already in the PDB. The method (called E-Thrifty) was found to be very fast (often chemical shift refinement, these results suggest that protein structure determination, using only NMR chemical shifts, is becoming increasingly practical and reliable. E-Thrifty is available as a web server at http://ethrifty.ca .

  8. ACToR Chemical Structure processing using Open Source ...

    Science.gov (United States)

    ACToR (Aggregated Computational Toxicology Resource) is a centralized database repository developed by the National Center for Computational Toxicology (NCCT) at the U.S. Environmental Protection Agency (EPA). Free and open source tools were used to compile toxicity data from over 1,950 public sources. ACToR contains chemical structure information and toxicological data for over 558,000 unique chemicals. The database primarily includes data from NCCT research programs, in vivo toxicity data from ToxRef, human exposure data from ExpoCast, high-throughput screening data from ToxCast and high quality chemical structure information from the EPA DSSTox program. The DSSTox database is a chemical structure inventory for the NCCT programs and currently has about 16,000 unique structures. Included are also data from PubChem, ChemSpider, USDA, FDA, NIH and several other public data sources. ACToR has been a resource to various international and national research groups. Most of our recent efforts on ACToR are focused on improving the structural identifiers and Physico-Chemical properties of the chemicals in the database. Organizing this huge collection of data and improving the chemical structure quality of the database has posed some major challenges. Workflows have been developed to process structures, calculate chemical properties and identify relationships between CAS numbers. The Structure processing workflow integrates web services (PubChem and NIH NCI Cactus) to d

  9. COI Structural Analysis Presentation

    Science.gov (United States)

    Cline, Todd; Stahl, H. Philip (Technical Monitor)

    2001-01-01

    This report discusses the structural analysis of the Next Generation Space Telescope Mirror System Demonstrator (NMSD) developed by Composite Optics Incorporated (COI) in support of the Next Generation Space Telescope (NGST) project. The mirror was submitted to Marshall Space Flight Center (MSFC) for cryogenic testing and evaluation. Once at MSFC, the mirror was lowered to approximately 40 K and the optical surface distortions were measured. Alongside this experiment, an analytical model was developed and used to compare to the test results. A NASTRAN finite element model was provided by COI and a thermal model was developed from it. Using the thermal model, steady state nodal temperatures were calculated based on the predicted environment of the large cryogenic test chamber at MSFC. This temperature distribution was applied in the structural analysis to solve for the deflections of the optical surface. Finally, these deflections were submitted for optical analysis and comparison to the interferometer test data.

  10. Automated extraction of chemical structure information from digital raster images

    Science.gov (United States)

    Park, Jungkap; Rosania, Gus R; Shedden, Kerby A; Nguyen, Mandee; Lyu, Naesung; Saitou, Kazuhiro

    2009-01-01

    Background To search for chemical structures in research articles, diagrams or text representing molecules need to be translated to a standard chemical file format compatible with cheminformatic search engines. Nevertheless, chemical information contained in research articles is often referenced as analog diagrams of chemical structures embedded in digital raster images. To automate analog-to-digital conversion of chemical structure diagrams in scientific research articles, several software systems have been developed. But their algorithmic performance and utility in cheminformatic research have not been investigated. Results This paper aims to provide critical reviews for these systems and also report our recent development of ChemReader – a fully automated tool for extracting chemical structure diagrams in research articles and converting them into standard, searchable chemical file formats. Basic algorithms for recognizing lines and letters representing bonds and atoms in chemical structure diagrams can be independently run in sequence from a graphical user interface-and the algorithm parameters can be readily changed-to facilitate additional development specifically tailored to a chemical database annotation scheme. Compared with existing software programs such as OSRA, Kekule, and CLiDE, our results indicate that ChemReader outperforms other software systems on several sets of sample images from diverse sources in terms of the rate of correct outputs and the accuracy on extracting molecular substructure patterns. Conclusion The availability of ChemReader as a cheminformatic tool for extracting chemical structure information from digital raster images allows research and development groups to enrich their chemical structure databases by annotating the entries with published research articles. Based on its stable performance and high accuracy, ChemReader may be sufficiently accurate for annotating the chemical database with links to scientific research

  11. Automated extraction of chemical structure information from digital raster images

    Directory of Open Access Journals (Sweden)

    Shedden Kerby A

    2009-02-01

    Full Text Available Abstract Background To search for chemical structures in research articles, diagrams or text representing molecules need to be translated to a standard chemical file format compatible with cheminformatic search engines. Nevertheless, chemical information contained in research articles is often referenced as analog diagrams of chemical structures embedded in digital raster images. To automate analog-to-digital conversion of chemical structure diagrams in scientific research articles, several software systems have been developed. But their algorithmic performance and utility in cheminformatic research have not been investigated. Results This paper aims to provide critical reviews for these systems and also report our recent development of ChemReader – a fully automated tool for extracting chemical structure diagrams in research articles and converting them into standard, searchable chemical file formats. Basic algorithms for recognizing lines and letters representing bonds and atoms in chemical structure diagrams can be independently run in sequence from a graphical user interface-and the algorithm parameters can be readily changed-to facilitate additional development specifically tailored to a chemical database annotation scheme. Compared with existing software programs such as OSRA, Kekule, and CLiDE, our results indicate that ChemReader outperforms other software systems on several sets of sample images from diverse sources in terms of the rate of correct outputs and the accuracy on extracting molecular substructure patterns. Conclusion The availability of ChemReader as a cheminformatic tool for extracting chemical structure information from digital raster images allows research and development groups to enrich their chemical structure databases by annotating the entries with published research articles. Based on its stable performance and high accuracy, ChemReader may be sufficiently accurate for annotating the chemical database with links

  12. Structural determination of individual chemical species in a mixed system by iterative transformation factor analysis-based X-ray absorption spectroscopy combined with UV-visible absorption and quantum chemical calculation.

    Science.gov (United States)

    Ikeda, Atsushi; Hennig, Christoph; Rossberg, André; Tsushima, Satoru; Scheinost, Andreas C; Bernhard, Gert

    2008-02-15

    A multitechnique approach using extended X-ray absorption fine structure (EXAFS) spectroscopy based on iterative transformation factor analysis (ITFA), UV-visible absorption spectroscopy, and density functional theory (DFT) calculations has been performed in order to investigate the speciation of uranium(VI) nitrate species in acetonitrile and to identify the complex structure of individual species in the system. UV-visible spectral titration suggests that there are four different species in the system, that is, pure solvated species, mono-, di-, and trinitrate species. The pure EXAFS spectra of these individual species are extracted by ITFA from the measured spectral mixtures on the basis of the speciation distribution profile calculated from the UV-visible data. Data analysis of the extracted EXAFS spectra, with the help of DFT calculations, reveals the most probable complex structures of the individual species. The pure solvated species corresponds to a uranyl hydrate complex with an equatorial coordination number (CNeq) of 5, [UO2(H2O)5]2+. Nitrate ions tend to coordinate to the uranyl(VI) ion in a bidentate fashion rather than a unidentate one in acetonitrile for all the nitrate species. The mononitrate species forms the complex of [UO2(H2O)3NO3]+ with a CNeq value of 5, while the di- and trinitrate species have a CNeq value of 6, corresponding to [UO2(H2O)2(NO3)2]0 (D2h) and [UO2(NO3)3]- (D3h), respectively.

  13. Chemical analysis of high purity graphite

    International Nuclear Information System (INIS)

    1993-03-01

    The Sub-Committee on Chemical Analysis of Graphite was organized in April 1989, under the Committee on Chemical Analysis of Nuclear Fuels and Reactor Materials, JAERI. The Sub-Committee carried out collaborative analyses among eleven participating laboratories for the certification of the Certified Reference Materials (CRMs), JAERI-G5 and G6, after developing and evaluating analytical methods during the period of September 1989 to March 1992. The certified values were given for ash, boron and silicon in the CRM based on the collaborative analysis. The values for ten elements (Al, Ca, Cr, Fe, Mg, Mo, Ni, Sr, Ti, V) were not certified, but given for information. Preparation, homogeneity testing and chemical analyses for certification of reference materials were described in this paper. (author) 52 refs

  14. Service activities of chemical analysis division

    International Nuclear Information System (INIS)

    Eom, Tae Yoon; Suh, Moo Yul; Park, Kyoung Kyun; Jung, Ki Suk; Joe, Kih Soo; Jee, Kwang Yong; Jung, Woo Sik; Sohn, Se Chul; Yeo, In Heong; Han, Sun Ho

    1988-12-01

    Progress of the Division during the year of 1988 was described on the service activities for various R and D projects carrying out in the Institute, for the fuel fabrication and conversion plant, and for the post-irradiation examination facility. Relevant analytical methodologies developed for the chemical analysis of an irradiated fuel, safeguards chemical analysis, and pool water monitoring were included such as chromatographic separation of lanthanides, polarographic determination of dissolved oxygen in water, and automation on potentiometric titration of uranium. Some of the laboratory manuals revised were also included in this progress report. (Author)

  15. Molecular activation analysis for chemical species studies

    International Nuclear Information System (INIS)

    Chai Zhifang; Mao Xueying; Wang Yuqi; Sun Jingxin; Qian Qingfang; Hou Xiaolin; Zhang Peiqun; Chen Chunying; Feng Weiyu; Ding Wenjun; Li Xiaolin; Li Chunsheng; Dai Xiongxin

    2001-01-01

    The Molecular Activation Analysis (MAA) mainly refers to an activation analysis method that is able to provide information about the chemical species of elements in systems of interest, though its exact definition has remained to be assigned. Its development is strongly stimulated by the urgent need to know the chemical species of elements, because the bulk contents or concentrations are often insignificant for judging biological, environmental or geochemical effects of elements. In this paper, the features, methodology and limitation of MAA were outlined. Further, the up-to-date MAA progress made in our laboratory was introduced as well. (author)

  16. Secondary Structural Models (16S rRNA of Polyhydroxyalkanoates Producing Bacillus Species Isolated from Different Rhizospheric Soil: Phylogenetics and Chemical Analysis

    Directory of Open Access Journals (Sweden)

    Swati Mohapatra

    2016-09-01

    Full Text Available Polyhydroxyalkanoates (PHAs producing bacterial isolates are gaining more importance over the world due to the synthesis of a biodegradable polymer which is extremely desirable to substitute synthetic plastics. PHAs are produced by various microorganisms under certain stress conditions. In this study, sixteen bacterial isolates characterized previously by partial 16S rRNA gene sequencing (NCBI Accession No. KF626466 to KF626481 were again stained by Nile red after three years of preservation in order to confirm their ability to accumulate PHAs. Also, phylogenetic analysis carried out in the present investigation evidenced that the bacterial species belonging to genus Bacillus are the dominant flora of the rhizospheric region, with a potentiality of biodegradable polymer (PHAs production. Again, RNA secondary structure prediction hypothesized that there is no direct correlation between RNA folding pattern stability with a rate of PHAs production among the selected isolates of genus Bacillus.

  17. Chemical Structures of Novel Maillard Reaction Products under Hyperglycemic Conditions.

    Science.gov (United States)

    Imahori, Daisuke; Matsumoto, Takahiro; Kojima, Naoto; Hasei, Tomohiro; Sumii, Megumi; Sumida, Taishi; Yamashita, Masayuki; Watanabe, Tetsushi

    2018-01-01

    Two novel and two known compounds, 4-quinolylaldoxime and indole-3-aldehyde, were isolated from a reaction mixture consisting of D-glucose and L-tryptophan at physiological temperature and pH. The chemical structures of the two novel compounds were elucidated by spectroscopic analysis such as X-ray crystallography. One of the novel compound and the indole-3-aldehyde showed mutagenicity toward Salmonella typhimurium YG1024 with S9 mix. Furthermore, 4-quinolylaldoxime was detected from streptozotocin-induced diabetic rat plasma by LC-MS/MS analysis; however, the isolated compounds were not detected in rat diet extracts. To our knowledge, this is the first report in which 4-quinolylaldoxime was detected in rat plasma. These results suggest that amino-carbonyl reaction products may be formed in diabetic condition and induce genetic damage.

  18. SHORT COMMUNICATION CHEMICAL ANALYSIS OF THE ...

    African Journals Online (AJOL)

    CHEMICAL ANALYSIS OF THE ASSALE (ETHIOPIA) ROCK SALT DEPOSIT. Yigzaw Binega. Ministry of Mines ... GEOLOGY OF THE ROCK-SALT DEPOSIT AREA. The Danakil Depression is a ... meters thick salt rafts that exhibit prismatic polygonal fabric are commonly observed (Figure 2). [3]. EXPERIMENTAL. The rock ...

  19. Calibrating Detailed Chemical Analysis of M dwarfs

    Science.gov (United States)

    Veyette, Mark; Muirhead, Philip Steven; Mann, Andrew; Brewer, John; Allard, France; Homeier, Derek

    2018-01-01

    The ability to perform detailed chemical analysis of Sun-like F-, G-, and K-type stars is a powerful tool with many applications including studying the chemical evolution of the Galaxy, assessing membership in stellar kinematic groups, and constraining planet formation theories. Unfortunately, complications in modeling cooler stellar atmospheres has hindered similar analysis of M-dwarf stars. Large surveys of FGK abundances play an important role in developing methods to measure the compositions of M dwarfs by providing benchmark FGK stars that have widely-separated M dwarf companions. These systems allow us to empirically calibrate metallicity-sensitive features in M dwarf spectra. However, current methods to measure metallicity in M dwarfs from moderate-resolution spectra are limited to measuring overall metallicity and largely rely on astrophysical abundance correlations in stellar populations. In this talk, I will discuss how large, homogeneous catalogs of precise FGK abundances are crucial to advancing chemical analysis of M dwarfs beyond overall metallicity to direct measurements of individual elemental abundances. I will present a new method to analyze high-resolution, NIR spectra of M dwarfs that employs an empirical calibration of synthetic M dwarf spectra to infer effective temperature, Fe abundance, and Ti abundance. This work is a step toward detailed chemical analysis of M dwarfs at a similar precision achieved for FGK stars.

  20. Modulation of chemical dermal absorption by 14 natural products: a quantitative structure permeation analysis of components often found in topical preparations.

    Science.gov (United States)

    Muhammad, Faqir; Jaberi-Douraki, Majid; de Sousa, Damião Pergentino; Riviere, Jim E

    2017-09-01

    A large number of cosmetics and topical pharmaceuticals contain compounds of natural origin. There is a rising concern if these compounds can interact with the activity of other topically applied components in these formulations. The current study demonstrates modulation of dermal absorption of model components often found in topical preparations ( 14 C caffeine and 14 C salicylic acid) by a set of 14 compounds of natural origin using a flow through in vitro porcine skin diffusion system. The parameters of flux and permeability were calculated and quantitative structure permeation relationship (QSPR) analysis conducted on different molecular descriptors of modulator compounds. Terpinyl acetate was the greatest permeability/flux enhancer for caffeine followed by s-perillyl acetate and limonene 1,2-epoxide. The permeability/flux of salicylic acid was highest with hydroxycitronellal followed by limonene 1,2-epoxide and s-perillyl acetate. The optimum descriptors using stepwise regression analysis for predicting additive modulation on penetrant permeability/flux were polar surface area, log P for caffeine and Henry's Law constant, number of freely rotatable bonds, and water solubility for salicylic acid. In parallel with the experimental techniques, a novel mathematical model was developed to estimate the permeability coefficients and improve the stepwise regression analysis for assessing modulator effects. The r 2 values significantly increased for multicomponent QSPR models. Notably, limonene 1,2-epoxide and s-perillyl acetate were excellent enhancers for both caffeine and salicylic acid. These results confirm that some natural products incorporated into topical formulations will enhance absorption of other components which could affect their safety and efficacy profiles.

  1. Influence of chemical structure on carbon isotope composition of lignite

    Science.gov (United States)

    Erdenetsogt, Bat-Orshikh; Lee, Insung; Ko, Yoon-Joo; Mungunchimeg, Batsaikhan

    2017-04-01

    During the last two decades, a number of studies on carbon isotopes in terrestrial organic matter (OM) have been carried out and used to determine changes in paleoatmospheric δ13C value as well as assisting in paleoclimate analysis. Coal is abundant terrestrial OM. However, application of its δ13C value is very limited, because the understanding of changes in isotopic composition during coalification is relatively insufficient. The purpose of this study was to examine the influence of the chemical structure on the carbon isotope composition of lignite. Generally, lignite has more complex chemical structures than other higher rank coal because of the existence of various types of oxygen-containing functional groups that are eliminated at higher rank level. A total of sixteen Lower Cretaceous lignite samples from Baganuur mine (Mongolia) were studied by ultimate, stable carbon isotope and solid-state 13C CP/MAS NMR analyses. The carbon contents of the samples increase with increase in depth, whereas oxygen content decreases continuously. This is undoubtedly due to normal coalification process and also consistent with solid state NMR results. The δ13C values of the samples range from -23.54‰ to -21.34‰ and are enriched in 13C towards the lowermost samples. Based on the deconvolution of the NMR spectra, the ratios between carbons bonded to oxygen (60-90 ppm and 135-220 ppm) over carbons bonded to carbon and hydrogen (0-50 ppm and 90-135 ppm) were calculated for the samples. These correlate well with δ13C values (R2 0.88). The results indicate that the δ13C values of lignite are controlled by two mechanisms: (i) depletion in 13C as a result of loss of isotopically heavy oxygen-bounded carbons and (ii) enrichment in 13C caused by a loss of isotopically light methane from aliphatic and aromatic carbons. At the rank of lignite, coal is enriched in 13C because the amount of isotopically heavy CO2 and CO, released from coal as a result of changes in the chemical

  2. Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

    KAUST Repository

    Zenil, Hector

    2018-02-16

    Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.

  3. Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

    KAUST Repository

    Zenil, Hector

    2018-04-02

    Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.

  4. Surface chemical composition analysis of heat-treated bamboo

    International Nuclear Information System (INIS)

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

    2016-01-01

    Highlights: • Investigate the detailed chemical components contents change of bamboo due to heating. • Chemical analysis of bamboo main components during heating. • Identify the connection between the oxygen to carbon atomic ratio changes and chemical degradation. - Abstract: 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.

  5. Micro-ion beam analysis of physico-chemical reactions in vitro induced by nano-structured sol-gel derived bioactive glasses

    International Nuclear Information System (INIS)

    Lao, J.

    2007-07-01

    The study of bioactive glasses is a multi-field area of research aiming at a major goal: the development of new generation biomaterials that would be able to bond with host tissues through the formation of a strong interfacial bond, together with helping the body heal itself through the stimulation of specific cellular responses. Thus clinical applications of bioactive glasses mainly concern dental surgery and orthopedics, for filling osseous defects. For this purpose, we have elaborated bioactive glasses in the binary SiO 2 -CaO system, ternary SiO 2 -CaO-P 2 O 5 system, and for the first time, to our knowledge, strontium-doped SiO 2 -CaO-SrO and SiO 2 -CaO-P 2 O 5 -SrO glasses. The materials were elaborated using the sol-gel process, which allowed the synthesis of nano-porous materials with great purity and homogeneity. The bio-activity of the glasses was clearly demonstrated in vitro: in contact with biological fluids, the whole lot of mate-rials were able to induce the formation of a Ca-P-Mg layer a few microns thick at their surface. Our work is characterized by the use of PIXE-RBS nuclear microprobes to study the bioactive glass/biological fluids interface. Thanks to these methods we obtained chemical maps that made possible the analysis of major and trace elements concentrations at the interface. Moreover, quantitative information regarding the local reactivity of glasses were acquired. These data are important to evaluate the kinetics and amplitude of the physico-chemical reactions involved in the bio-activity process. Thus, we highlighted that the binary glass is the highest reactive regarding the dissolution of the glassy matrix as well as the first appearance of the Ca-P rich layer. However the Ca/P atomic ratio calculated at the glass/biological fluids interface decreases slowly, indicating that the Ca-P-Mg layer encounters difficulties to be changed into a more stable apatitic phase. For the P-containing glasses, the de-alkalinization of the matrix and

  6. Multi-scale structural and chemical analysis of sugarcane bagasse in the process of sequential acid–base pretreatment and ethanol production by Scheffersomyces shehatae and Saccharomyces cerevisiae

    Science.gov (United States)

    2014-01-01

    Background Heavy usage of gasoline, burgeoning fuel prices, and environmental issues have paved the way for the exploration of cellulosic ethanol. Cellulosic ethanol production technologies are emerging and require continued technological advancements. One of the most challenging issues is the pretreatment of lignocellulosic biomass for the desired sugars yields after enzymatic hydrolysis. We hypothesized that consecutive dilute sulfuric acid-dilute sodium hydroxide pretreatment would overcome the native recalcitrance of sugarcane bagasse (SB) by enhancing cellulase accessibility of the embedded cellulosic microfibrils. Results SB hemicellulosic hydrolysate after concentration by vacuum evaporation and detoxification showed 30.89 g/l xylose along with other products (0.32 g/l glucose, 2.31 g/l arabinose, and 1.26 g/l acetic acid). The recovered cellulignin was subsequently delignified by sodium hydroxide mediated pretreatment. The acid–base pretreated material released 48.50 g/l total reducing sugars (0.91 g sugars/g cellulose amount in SB) after enzymatic hydrolysis. Ultra-structural mapping of acid–base pretreated and enzyme hydrolyzed SB by microscopic analysis (scanning electron microcopy (SEM), transmitted light microscopy (TLM), and spectroscopic analysis (X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, Fourier transform near-infrared (FT-NIR) spectroscopy, and nuclear magnetic resonance (NMR) spectroscopy) elucidated the molecular changes in hemicellulose, cellulose, and lignin components of bagasse. The detoxified hemicellulosic hydrolysate was fermented by Scheffersomyces shehatae (syn. Candida shehatae UFMG HM 52.2) and resulted in 9.11 g/l ethanol production (yield 0.38 g/g) after 48 hours of fermentation. Enzymatic hydrolysate when fermented by Saccharomyces cerevisiae 174 revealed 8.13 g/l ethanol (yield 0.22 g/g) after 72 hours of fermentation. Conclusions Multi-scale structural studies of SB after sequential acid

  7. Bayesian inference of protein structure from chemical shift data.

    Science.gov (United States)

    Bratholm, Lars A; Christensen, Anders S; Hamelryck, Thomas; Jensen, Jan H

    2015-01-01

    Protein chemical shifts are routinely used to augment molecular mechanics force fields in protein structure simulations, with weights of the chemical shift restraints determined empirically. These weights, however, might not be an optimal descriptor of a given protein structure and predictive model, and a bias is introduced which might result in incorrect structures. In the inferential structure determination framework, both the unknown structure and the disagreement between experimental and back-calculated data are formulated as a joint probability distribution, thus utilizing the full information content of the data. Here, we present the formulation of such a probability distribution where the error in chemical shift prediction is described by either a Gaussian or Cauchy distribution. The methodology is demonstrated and compared to a set of empirically weighted potentials through Markov chain Monte Carlo simulations of three small proteins (ENHD, Protein G and the SMN Tudor Domain) using the PROFASI force field and the chemical shift predictor CamShift. Using a clustering-criterion for identifying the best structure, together with the addition of a solvent exposure scoring term, the simulations suggests that sampling both the structure and the uncertainties in chemical shift prediction leads more accurate structures compared to conventional methods using empirical determined weights. The Cauchy distribution, using either sampled uncertainties or predetermined weights, did, however, result in overall better convergence to the native fold, suggesting that both types of distribution might be useful in different aspects of the protein structure prediction.

  8. Probabilistic risk analysis in chemical engineering

    International Nuclear Information System (INIS)

    Schmalz, F.

    1991-01-01

    In risk analysis in the chemical industry, recognising potential risks is considered more important than assessing their quantitative extent. Even in assessing risks, emphasis is not on the probability involved but on the possible extent. Qualitative assessment has proved valuable here. Probabilistic methods are used in individual cases where the wide implications make it essential to be able to assess the reliability of safety precautions. In this case, assessment therefore centres on the reliability of technical systems and not on the extent of a chemical risk. 7 figs

  9. Microfabricated Gas Phase Chemical Analysis Systems

    Energy Technology Data Exchange (ETDEWEB)

    FRYE-MASON,GREGORY CHARLES; HELLER,EDWIN J.; HIETALA,VINCENT M.; KOTTENSTETTE,RICHARD; LEWIS,PATRICK R.; MANGINELL,RONALD P.; MATZKE,CAROLYN M.; WONG,CHUNGNIN C.

    1999-09-16

    A portable, autonomous, hand-held chemical laboratory ({micro}ChemLab{trademark}) is being developed for trace detection (ppb) of chemical warfare (CW) agents and explosives in real-world environments containing high concentrations of interfering compounds. Microfabrication is utilized to provide miniature, low-power components that are characterized by rapid, sensitive and selective response. Sensitivity and selectivity are enhanced using two parallel analysis channels, each containing the sequential connection of a front-end sample collector/concentrator, a gas chromatographic (GC) separator, and a surface acoustic wave (SAW) detector. Component design and fabrication and system performance are described.

  10. Advanced photonic structures for biological and chemical detection

    CERN Document Server

    Fan, Xudong

    2009-01-01

    One of a series of books on Integrated Microanalytical Systems, this text discusses the latest applications of photonic technologies in bio/chemical sensing. The book is divided into four sections, each one being based on photonic structures.

  11. Structured Analysis - IDEF0

    DEFF Research Database (Denmark)

    Larsen, Michael Holm

    1999-01-01

    This note introduces the IDEF0 modelling language (semantics and syntax), and associated rules and techniques, for developing structured graphical representations of a system or enterprise. Use of this standard for IDEF0 permits the construction of models comprising system functions (activities...... that require a modelling technique for the analysis, development, re-engineering, integration, or acquisition of information systems; and incorporate a systems or enterprise modelling technique into a business process analysis or software engineering methodology.This note is a summary of the Standard...... for Integration Definition for Function Modelling (IDEF0). I.e. the Draft Federal Information Processing Standards Publication 183, 1993, December 21, Announcing the Standard for Integration Definition for Function Modelling (IDEF0)....

  12. Structural elucidation of a water-insoluble glucan produced by a glucosyltransferase of Streptococcus mutans 6715 by chemical and instrumental analysis

    International Nuclear Information System (INIS)

    Davis, H.M.

    1985-01-01

    The structure of a water-insoluble polysaccharide produced by the glucosyltransferase of Streptococcus mutans 6715 has been elucidated through the use of periodate oxidation, Smith degradation, dextranase digestion, concanavalin A binding studies, methylation followed by methanolysis, reductive cleavage and gas chromatographic-mass spectroscopic analysis, carbon-13 nuclear magnetic resonance and fast atom bombardment mass spectroscopy. These studies show that the water-insoluble glucan is comprised of 67% α-(1-3) linkages in a contiguous backbone with the remaining 33% existing as α-(1-6) linkages possibly as linear residues extending from α-(1-6) branch points. 14% of the residues exist as branch points and the ratio of linear extending α-(1-3) residues in the backbone to linear extending α-(1-6) residues in the side chain was found to be 5:2. Dextranase digestion and Smith degradation both gave rise to a high molecular weight fraction which is only α-(1-3) linked. In addition, the average length of the side chains was shown to not exceed 3 residues

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

    Science.gov (United States)

    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)

  14. A Java Chemical Structure Editor Supporting the Modular Chemical Descriptor Language (MCDL

    Directory of Open Access Journals (Sweden)

    Andrei A. Gakh

    2006-03-01

    Full Text Available A compact Modular Chemical Descriptor Language (MCDL chemical structure editor (Java applet is described. The small size (approximately 200 KB of the applet allows its use to display and edit chemical structures in various Internet applications. The editor supports the MCDL format, in which structures are presented in compact canonical form and is capable of restoring bond orders as well as of managing atom and bond drawing overlap. A small database of cage and large cyclic fragment is used for optimal representation of difficult-to-draw molecules. The improved algorithm of the structure diagram generation can be used for other chemical notations that lack atomic coordinates (SMILES, InChI.

  15. Chemical kinetics of Cs species in an alkali-activated municipal solid waste incineration fly ash and pyrophyllite-based system using Cs K-edge in situ X-ray absorption fine structure analysis

    Science.gov (United States)

    Shiota, Kenji; Nakamura, Takafumi; Takaoka, Masaki; Nitta, Kiyofumi; Oshita, Kazuyuki; Fujimori, Takashi; Ina, Toshiaki

    2017-05-01

    We conducted in situ X-ray absorption fine structure (in situ XAFS) analysis at the Cs K-edge to investigate the chemical kinetics of Cs species during reaction in an alkali-activated municipal solid waste incineration fly ash (MSWIFA) and pyrophyllite-based system. Understanding the kinetics of Cs is essential to the design of appropriate conditions for Cs stabilization. In situ XAFS analysis of four pastes, prepared from NaOHaq, sodium silicate solution, pyrophyllite, and MSWIFA with the addition of CsCl, was conducted in custom-built reaction cells at four curing temperatures (room temperature, 60 °C, 80 °C, 105 °C) for approximately 34 h. The results indicated that the change in Cs species during reaction at room temperature was small, while changes at higher temperatures were faster and more extreme, with the fastest conversion to pollucite occurring at 105 °C. Further analysis using a leaching test and a simple reaction model for Cs species during reaction showed that the pollucite formation rate was dependent on the curing temperature and had a significant negative correlation with Cs leaching. The activation energy of pollucite formation was estimated to be 31.5 kJ/mol. These results revealed that an important change in the chemical state of Cs occurs during reaction in the system.

  16. Chemical Kinetic and Aerodynamic Structures of Flames

    Science.gov (United States)

    1992-06-11

    and Aerodynamic PE - 61102F Structures of Flames PR - 2308 SA - BSG - 89-0293 C.K. Law 7. PWORPOG ORGANIZATION NAME(S) AND ADODRSS(ES) L PERFORMING...activation energy (E) for the equivalent one-step overall reaction. The results show that these values are far from being constants. Instead they vary...significantly not only with the equivalence ratio, but also with the system pressure. For example, the activation energy is 4 found to continuously increase

  17. Bayesian inference of protein structure from chemical shift data

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen; Christensen, Anders Steen; Hamelryck, Thomas Wim

    2015-01-01

    content of the data. Here, we present the formulation of such a probability distribution where the error in chemical shift prediction is described by either a Gaussian or Cauchy distribution. The methodology is demonstrated and compared to a set of empirically weighted potentials through Markov chain......Protein chemical shifts are routinely used to augment molecular mechanics force fields in protein structure simulations, with weights of the chemical shift restraints determined empirically. These weights, however, might not be an optimal descriptor of a given protein structure and predictive model......, and a bias is introduced which might result in incorrect structures. In the inferential structure determination framework, both the unknown structure and the disagreement between experimental and back-calculated data are formulated as a joint probability distribution, thus utilizing the full information...

  18. Markov logic networks for optical chemical structure recognition.

    Science.gov (United States)

    Frasconi, Paolo; Gabbrielli, Francesco; Lippi, Marco; Marinai, Simone

    2014-08-25

    Optical chemical structure recognition is the problem of converting a bitmap image containing a chemical structure formula into a standard structured representation of the molecule. We introduce a novel approach to this problem based on the pipelined integration of pattern recognition techniques with probabilistic knowledge representation and reasoning. Basic entities and relations (such as textual elements, points, lines, etc.) are first extracted by a low-level processing module. A probabilistic reasoning engine based on Markov logic, embodying chemical and graphical knowledge, is subsequently used to refine these pieces of information. An annotated connection table of atoms and bonds is finally assembled and converted into a standard chemical exchange format. We report a successful evaluation on two large image data sets, showing that the method compares favorably with the current state-of-the-art, especially on degraded low-resolution images. The system is available as a web server at http://mlocsr.dinfo.unifi.it.

  19. Chemical analysis of refractories by plasma spectrometry

    International Nuclear Information System (INIS)

    Coutinho, C.A.

    1990-01-01

    X-ray spectrometry has been, since the last two or three decades, the traditional procedure for the chemical analysis of refractories, due to its high degree of accuracy and speed to produce analytical results. An interesting alternative to X-ray fluorescence is provided by the Inductively Coupled Plasma Spectrometry technique, for those laboratories where wet chemistry facilities are already available or process control is not required at high speed, or investiment costs have to be low. This paper presents results obtained by plasma spectroscopy for the analysis of silico - aluminous refractories, showing calibration curves, precion and detection limits. Considerations and comparisons with X-ray fluorescence are also made. (author) [pt

  20. Quantum Chemical Strain Analysis For Mechanochemical Processes.

    Science.gov (United States)

    Stauch, Tim; Dreuw, Andreas

    2017-04-18

    The use of mechanical force to initiate a chemical reaction is an efficient alternative to the conventional sources of activation energy, i.e., heat, light, and electricity. Applications of mechanochemistry in academic and industrial laboratories are diverse, ranging from chemical syntheses in ball mills and ultrasound baths to direct activation of covalent bonds using an atomic force microscope. The vectorial nature of force is advantageous because specific covalent bonds can be preconditioned for rupture by selective stretching. However, the influence of mechanical force on single molecules is still not understood at a fundamental level, which limits the applicability of mechanochemistry. As a result, many chemists still resort to rules of thumb when it comes to conducting mechanochemical syntheses. In this Account, we show that comprehension of mechanochemistry at the molecular level can be tremendously advanced by quantum chemistry, in particular by using quantum chemical force analysis tools. One such tool is the JEDI (Judgement of Energy DIstribution) analysis, which provides a convenient approach to analyze the distribution of strain energy in a mechanically deformed molecule. Based on the harmonic approximation, the strain energy contribution is calculated for each bond length, bond angle and dihedral angle, thus providing a comprehensive picture of how force affects molecules. This Account examines the theoretical foundations of quantum chemical force analysis and provides a critical overview of the performance of the JEDI analysis in various mechanochemical applications. We explain in detail how this analysis tool is to be used to identify the "force-bearing scaffold" of a distorted molecule, which allows both the rationalization and the optimization of diverse mechanochemical processes. More precisely, we show that the inclusion of every bond, bending and torsion of a molecule allows a particularly insightful discussion of the distribution of mechanical

  1. Nucleic acid helix structure determination from NMR proton chemical shifts

    International Nuclear Information System (INIS)

    Werf, Ramon M. van der; Tessari, Marco; Wijmenga, Sybren S.

    2013-01-01

    We present a method for de novo derivation of the three-dimensional helix structure of nucleic acids using non-exchangeable proton chemical shifts as sole source of experimental restraints. The method is called chemical shift de novo structure derivation protocol employing singular value decomposition (CHEOPS) and uses iterative singular value decomposition to optimize the structure in helix parameter space. The correct performance of CHEOPS and its range of application are established via an extensive set of structure derivations using either simulated or experimental chemical shifts as input. The simulated input data are used to assess in a defined manner the effect of errors or limitations in the input data on the derived structures. We find that the RNA helix parameters can be determined with high accuracy. We finally demonstrate via three deposited RNA structures that experimental proton chemical shifts suffice to derive RNA helix structures with high precision and accuracy. CHEOPS provides, subject to further development, new directions for high-resolution NMR structure determination of nucleic acids.

  2. comparison of chemical nano structure, rheological and mechanical

    African Journals Online (AJOL)

    dell

    The FTIR spectra of long oil alkyd resins which identified chemical nano structures of resins show in Figure 1. FTIR method is a powerful method for quantitative and qualitative investigation on nano structure of materials. Actually, qualitative application of FTIR method is more useful for identification of products; especially.

  3. Gas analysis during the chemical vapor deposition of carbon

    International Nuclear Information System (INIS)

    Lieberman, M.L.; Noles, G.T.

    1973-01-01

    Gas chromatographic analyses were performed during the chemical vapor deposition of carbon in both isothermal and thermal gradient systems. Such data offer insight into the gas phase processes which occur during deposition and the interrelations which exist between gas composition, deposition rate, and resultant structure of the deposit. The results support a carbon CVD model presented previously. The application of chromatographic analysis to research, development, and full-scale facilities is shown. (U.S.)

  4. Structural and morphological properties of electroceramics for chemical sensors

    International Nuclear Information System (INIS)

    Tor Vergata, Via della Ricerca Scientifica, Roma (Italy). Dipartimento di Scienze e Tecnologie Chimiche)" data-affiliation=" (Universita' di Roma Tor Vergata, Via della Ricerca Scientifica, Roma (Italy). Dipartimento di Scienze e Tecnologie Chimiche)" >Enrico Traversa

    1996-01-01

    Ceramic materials possess a unique structure consisting of grains, grain boundaries, surfaces and pores, which makes them suitable for chemical sensors. The control of the chemical composition and microstructure of electrochemicals is fundamental for controlling their properties. Ceramics with a given composition and microstructure can be produced by controlling the different steps of their processing. The chemical processing of ceramics offer many advantages in terms of control and reproducibility, with respect to the conventional ceramics processing. Results are reported about the chemical processing of perovskite-type oxides for gas sensors and about the novel humidity-sensitive electrical properties of sol-gel processed alkali-doped titania films. The structural and morphological characterization of these materials permits the understanding of the sensitive electrical properties of the ceramics (71 refs.)

  5. Investigation of thermal decomposition as the kinetic process that causes the loss of crystalline structure in sucrose using a chemical analysis approach (part II).

    Science.gov (United States)

    Lee, Joo Won; Thomas, Leonard C; Jerrell, John; Feng, Hao; Cadwallader, Keith R; Schmidt, Shelly J

    2011-01-26

    High performance liquid chromatography (HPLC) on a calcium form cation exchange column with refractive index and photodiode array detection was used to investigate thermal decomposition as the cause of the loss of crystalline structure in sucrose. Crystalline sucrose structure was removed using a standard differential scanning calorimetry (SDSC) method (fast heating method) and a quasi-isothermal modulated differential scanning calorimetry (MDSC) method (slow heating method). In the fast heating method, initial decomposition components, glucose (0.365%) and 5-HMF (0.003%), were found in the sucrose sample coincident with the onset temperature of the first endothermic peak. In the slow heating method, glucose (0.411%) and 5-HMF (0.003%) were found in the sucrose sample coincident with the holding time (50 min) at which the reversing heat capacity began to increase. In both methods, even before the crystalline structure in sucrose was completely removed, unidentified thermal decomposition components were formed. These results prove not only that the loss of crystalline structure in sucrose is caused by thermal decomposition, but also that it is achieved via a time-temperature combination process. This knowledge is important for quality assurance purposes and for developing new sugar based food and pharmaceutical products. In addition, this research provides new insights into the caramelization process, showing that caramelization can occur under low temperature (significantly below the literature reported melting temperature), albeit longer time, conditions.

  6. Integrated polymer waveguides for absorbance detection in chemical analysis systems

    DEFF Research Database (Denmark)

    Mogensen, Klaus Bo; El-Ali, Jamil; Wolff, Anders

    2003-01-01

    A chemical analysis system for absorbance detection with integrated polymer waveguides is reported for the first time. The fabrication procedure relies on structuring of a single layer of the photoresist SU-8, so both the microfluidic channel network and the optical components, which include planar...... waveguides and fiber-to-waveguide coupler structures, are defined in the same processing step. This results in self-alignment of all components and enables a fabrication and packaging time of only one day. The fabrication scheme has recently been presented elsewhere for fluorescence excitation of beads...

  7. Activation and chemical analysis of drinking waters

    International Nuclear Information System (INIS)

    Sharma, H.K.; Mittal, V.K.; Sahota, H.S.

    1989-01-01

    Ground water samples from Patiala city have been analysed for 22 trace elements using neutron activation analysis and for seven chemical parameters using standard techniques. It was found that alkali and alkaline earth metals have high concentrations in all samples whereas the concentrations of toxic metals are low in the majority of samples. However, chromium and cadmium concentrations are higher in ground water taken from the industrial belt of the city. This indicates that the overall level of pollution is low, but that some measures are still needed to inhibit various industries from polluting the ground water. (author)

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

    Science.gov (United States)

    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...

  9. Structural and chemical analysis of silica-doped β-TCP ceramic coatings on surgical grade 316L SS for possible biomedical application

    Directory of Open Access Journals (Sweden)

    Karuppasamy Prem Ananth

    2015-09-01

    Full Text Available We have developed a novel approach to introduce silica-doped β-tricalcium phosphate (Si-β-TCP on 316L SS substrates for enhanced biological properties. Doping of β-TCP with silica loadings ranging from 0 to 8 mol% was carried out using chemical precipitation method. Si-β-TCP powder was sintered at 800 °C followed by coating it on 316L SS substrate using electrophoretic deposition. The coated and uncoated samples were investigated by various characterization techniques such as X-ray diffraction (XRD, Fourier transform infrared spectroscopy (FTIR, field emission scanning electron microscopy (FESEM and X-ray fluorescence spectroscopy (XRF. Biomineralization ability of the coatings was evaluated by immersing in simulated body fluid (SBF solution for different number of days such as 7, 14, 21 and 28 days. The results obtained in our study have shown that the apatite formation ability was high for the 8 mol% of Si-β-TCP. This will promote better biomineralization ability compared to the other coatings.

  10. Structure, Chemical Synthesis, and Biosynthesis of Prodiginine Natural Products.

    Science.gov (United States)

    Hu, Dennis X; Withall, David M; Challis, Gregory L; Thomson, Regan J

    2016-07-27

    The prodiginine family of bacterial alkaloids is a diverse set of heterocyclic natural products that have likely been known to man since antiquity. In more recent times, these alkaloids have been discovered to span a wide range of chemical structures that possess a number of interesting biological activities. This review provides a comprehensive overview of research undertaken toward the isolation and structural elucidation of the prodiginine family of natural products. Additionally, research toward chemical synthesis of the prodiginine alkaloids over the last several decades is extensively reviewed. Finally, the current, evidence-based understanding of the various biosynthetic pathways employed by bacteria to produce prodiginine alkaloids is summarized.

  11. Prediction of proton chemical shifts in RNA - Their use in structure refinement and validation

    International Nuclear Information System (INIS)

    Cromsigt, Jenny A.M.T.C.; Hilbers, Cees W.; Wijmenga, Sybren S.

    2001-01-01

    An analysis is presented of experimental versus calculated chemical shifts of the non-exchangeable protons for 28 RNA structures deposited in the Protein Data Bank, covering a wide range of structural building blocks. We have used existing models for ring-current and magnetic-anisotropy contributions to calculate the proton chemical shifts from the structures. Two different parameter sets were tried: (i) parameters derived by Ribas-Prado and Giessner-Prettre (GP set) [(1981) J. Mol. Struct.,76, 81-92.]; (ii) parameters derived by Case [(1995) J. Biomol. NMR, 6, 341-346]. Both sets lead to similar results. The detailed analysis was carried using the GP set. The root-mean-square-deviation between the predicted and observed chemical shifts of the complete database is 0.16 ppm with a Pearson correlation coefficient of 0.79. For protons in the usually well-defined A-helix environment these numbers are, 0.08 ppm and 0.96, respectively. As a result of this good correspondence, a reliable analysis could be made of the structural dependencies of the 1 H chemical shifts revealing their physical origin. For example, a down-field shift of either H2' or H3' or both indicates a high-syn/syn χ-angle. In an A-helix it is essentially the 5'-neighbor that affects the chemical shifts of H5, H6 and H8 protons. The H5, H6 and H8 resonances can therefore be assigned in an A-helix on the basis of their observed chemical shifts. In general, the chemical shifts were found to be quite sensitive to structural changes. We therefore propose that a comparison between calculated and observed 1 H chemical shifts is a good tool for validation and refinement of structures derived from NOEs and J-couplings

  12. QSAR modeling and chemical space analysis of antimalarial compounds

    Science.gov (United States)

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

    2017-05-01

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

  13. QSAR modeling and chemical space analysis of antimalarial compounds.

    Science.gov (United States)

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

    2017-05-01

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

  14. Nonlinear Structural Analysis

    Indian Academy of Sciences (India)

    This special issue of Sadhana is a collection of five papers selected from those presented at the Eighth National Seminar on Aerospace Structures (8th NASAS) organised by and held at the Indian Institute of Technology Madras, Chennai, on 9±10 October 1998. The Structures Panel of the Aeronautics Research and ...

  15. Solving crystal structures of metal and chemical hydrides

    OpenAIRE

    Cerny, Radovan

    2008-01-01

    The methods of structural characterization of metal and chemical hydrides are reviewed. The existing difficulties and problems are outlined and possible solutions presented. It is shown that powder diffraction, and especially the Direct Space Method, is essential component of hydride research. Crystal structures containing as many as 55 independent atoms (including hydrogen) have been fully characterized using powder diffraction. This is of great importance, because rapid collection of powder...

  16. Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea.

    Science.gov (United States)

    Gil, Diego M; Defonsi Lestard, M E; Estévez-Hernández, O; Duque, J; Reguera, E

    2015-06-15

    Vibrational and electronic spectra for 1-benzyl-3-(2-furoyl) thiourea were calculated by using density functional method (B3LYP) with different basis sets. The complete assignment of all vibrational modes was performed on basis of the calculated frequencies and comparing with the reported IR and Raman spectra for that thiourea derivative. UV-visible absorption spectra of the compound dissolved in methanol were recorded and analyzed using time dependent density functional theory (TD-DFT). The calculated values for the geometrical parameters of the title compound are consistent with the ones reported from XRD studies. The stability of the molecule, related to hyper-conjugative interactions, and electron delocalization were evaluated using natural bond orbital (NBO) analysis. Intra-molecular interactions were studied by AIM approach. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. Molecular electrostatic potential map was performed by the DFT method. Copyright © 2015 Elsevier B.V. All rights reserved.

  17. Fabrication of Porous Silicon Nano structures Chemical Sensor

    International Nuclear Information System (INIS)

    Husairi, M.; Yusop, S.F.M.; Rusop, M.; Abdullah, S.; Husairi, M.; Yusop, S.F.M.; Abdullah, S.

    2011-01-01

    The result shows that when the potassium phosphate diffuses into a pore, the resistance of porous silicon nano structures (PSiN) was decreased drastically at about 81.82 %. It was also found that the resistance became stable at certain point after solution dropped. Resistance (average) of PSiN decrease with increase of chemical solution concentration dropped. (author)

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

    African Journals Online (AJOL)

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

  19. Structural, optical and electrical properties of chemically deposited ...

    Indian Academy of Sciences (India)

    Administrator

    Stoichiometric and nonstoichiometric thin films of copper selenide have been prepared by chemical bath deposition technique at temperature below 60°C on glass substrate. The effect of nonstoichiometry on the optical, electrical and structural properties of the film was studied. The bandgap energy was observed to in-.

  20. Structural, vibrational, NMR, quantum chemical, DNA binding and ...

    Indian Academy of Sciences (India)

    Structural, vibrational, NMR, quantum chemical, DNA binding and protein docking studies of two flexible imine oximes. YUNUS KAYAa,b. aDepartment of Chemistry, Faculty of Arts and Sciences, Uludag University, 16059 Bursa, Turkey. bDepartment of Chemistry, Faculty of Natural Sciences, Architecture, and Engineering, ...

  1. Quantum chemical investigation on structures and energetics of ...

    Indian Academy of Sciences (India)

    The present work deals with a systematic study on WF species using ab initio density functional method. The geometrical features related to the equilibrium structures of WF species up to = 5 are highlighted and the effect of addition as well as removal of an electron is discussed. The chemical stability of these species ...

  2. Influence of chemical structures on biodegradation of azo dyes by ...

    African Journals Online (AJOL)

    Influence of chemical structures on biodegradation of azo dyes by Pseudomonas sp. NA Oranusi, CJ Ogugbue. Abstract. No Abstract. Global Journal of Environmental Sciences Vol. 5(1) 2006: 19-25. Full Text: EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT · DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT.

  3. Lincosamides: Chemical structure, biosynthesis, mechanism of action, resistance, and applications

    Czech Academy of Sciences Publication Activity Database

    Spížek, Jaroslav; Řezanka, Tomáš

    2017-01-01

    Roč. 133, June 1 SI (2017), s. 20-28 ISSN 0006-2952 Institutional support: RVO:61388971 Keywords : Lincosamides * Chemical structure * Biosynthesis and mechanism of action Subject RIV: EE - Microbiology, Virology OBOR OECD: Microbiology Impact factor: 4.581, year: 2016

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  5. Chemical structure of the Chromophoric Dissolved Organic Matter (CDOM) fluorescent matter.

    Science.gov (United States)

    Blough, N. V.; Del Vecchio, R.; Cartisano, C. M.; Bianca, M.

    2017-12-01

    The structure(s), distribution and dynamics of CDOM have been investigated over the last several decades largely through optical spectroscopy (including both absorption and fluorescence) due to the fairly inexpensive instrumentation and the easy-to-gather data (over thousands published papers from 1990-2016). Yet, the chemical structure(s) of the light absorbing and emitting species or constituents within CDOM has only recently being proposed and tested through chemical manipulation of selected functional groups (such as carbonyl and carboxylic/phenolic containing molecules) naturally occurring within the organic matter pool. Similarly, fitting models (among which the PArallel FACtor analysis, PARAFAC) have been developed to better understand the nature of a subset of DOM, the CDOM fluorescent matter (FDOM). Fluorescence spectroscopy coupled with chemical tests and PARAFAC analyses could potentially provide valuable insights on CDOM sources and chemical nature of the FDOM pool. However, despite that applications (and publications) of PARAFAC model to FDOM have grown exponentially since its first application/publication (2003), a large fraction of such publications has misinterpreted the chemical meaning of the delivered PARAFAC `components' leading to more confusion than clarification on the nature, distribution and dynamics of the FDOM pool. In this context, we employed chemical manipulation of selected functional groups to gain further insights on the chemical structure of the FDOM and we tested to what extent the PARAFAC `components' represent true fluorophores through a controlled chemical approach with the ultimate goal to provide insights on the chemical nature of such `components' (as well as on the chemical nature of the FDOM) along with the advantages and limitations of the PARAFAC application.

  6. Structural and chemical transformations in SnS thin films used in chemically deposited photovoltaic cells

    International Nuclear Information System (INIS)

    Avellaneda, David; Delgado, Guadalupe; Nair, M.T.S.; Nair, P.K.

    2007-01-01

    Chemically deposited SnS thin films possess p-type electrical conductivity. We report a photovoltaic structure: SnO 2 :F-CdS-SnS-(CuS)-silver print, with V oc > 300 mV and J sc up to 5 mA/cm 2 under 850 W/m 2 tungsten halogen illumination. Here, SnO 2 :F is a commercial spray-CVD (Pilkington TEC-8) coating, and the rest deposited from different chemical baths: CdS (80 nm) at 333 K, SnS (450 nm) and CuS (80 nm) at 293-303 K. The structure may be heated in nitrogen at 573 K, before applying the silver print. The photovoltaic behavior of the structure varies with heating: V oc ∼ 400 mV and J sc 2 , when heated at 423 K in air, but V oc decreases and J sc increases when heated at higher temperatures. These photovoltaic structures have been found to be stable over a period extending over one year by now. The overall cost of materials, simplicity of the deposition process, and possibility of easily varying the parameters to improve the cell characteristics inspire further work. Here we report two different baths for the deposition of SnS thin films of about 500 nm by chemical deposition. There is a considerable difference in the nature of growth, crystalline structure and chemical stability of these films under air-heating at 623-823 K or while heating SnS-CuS layers, evidenced in XRF and grazing incidence angle XRD studies. Heating of SnS-CuS films results in the formation of SnS-Cu x SnS y . 'All-chemically deposited photovoltaic structures' involving these materials are presented

  7. Structures and their analysis

    CERN Document Server

    Fuchs, Maurice Bernard

    2016-01-01

    Addressing structures, this book presents a classic discipline in a modern setting by combining illustrated examples with insights into the solutions. It is the fruit of the author’s many years of teaching the subject and of just as many years of research into the design of optimal structures. Although intended for an advanced level of instruction it has an undergraduate course at its core. Further, the book was written with the advantage of having massive computer power in the background, an aspect which changes the entire approach to many engineering disciplines and in particular to structures. This paradigm shift has dislodged the force (flexibility) method from its former prominence and paved the way for the displacement (stiffness) method, despite the multitude of linear equations it spawns. In this book, however, both methods are taught: the force method offers a perfect vehicle for understanding structural behavior, bearing in mind that it is the displacement method which does the heavy number crunch...

  8. Observation of fine structure in auger electron spectra for chemical state analysis. Auger denshi bunko ho ni yoru jotai bunseki no tame no spectrum bisai kozo kansatsu

    Energy Technology Data Exchange (ETDEWEB)

    Hirokawa, K. (Tohoku Univ., Sendai (Japan). Inst. for Materials Research); Fukuda, Y. (Shizuoka Univ., Shizuoka (Japan). Research Inst. of Electronics); Suzuki, K. (Nippon Steel Corp., Tokyo (Japan)); Hashimoto, S. (NKK Corp., Tokyo (Japan)); Suzuki, T. (Kawasaki Steel Corp., Kobe (Japan)); Usuki, N. (Sumotomo Metal Industries, Ltd., Osaka (Japan)); Gennai, N. (Kobelco Research Inst., Inc., Kobe (Japan)); Yoshida, S. (Daido Steel Co. Ltd., Nagoya (Japan)); Koda, M. (Nisshin Steel Co. Ltd., Tokyo (Japan)); Sezaki, H. (Hitachi Metals, Ltd., Tokyo (Japan)); Horie, H. (Kyushu Electronic Metal Co. Ltd., Fukuoka (Japan)); Tanaka, A. (ULVAC-PHI Incorporated, Kanagawa (Japan)); Otsubo, T. (The Japan Iron and Steel Federation, Tokyo (Japan))

    1991-09-01

    Cooperative researches by participation of 8 analytical laboratories such as Institute for Materials Research, Tohoku University and Steel Research Center, NKK Corporation, etc. were conducted wherein the common samples of Au, Fe, Ni, Al and their oxides were measured by means of Auger electron spectra. By virtue of an elastic scattering peak apparatus and the standardization of the sample locations, peak energy values of Auger electron spectra obtained by the respective equipment are neutrally in good agreement. Auger profiles (peak intensity) considerably change according to the respective units and the measuring conditions. When the spectra are as sharp as in LMM, LMV and LVV of Fe, Ni and their oxides, and emerge, as in the case of LMM and LMV, in mutually close energy value, the difference in the ratio of spectrum intensity by the respective machines and measuring methods is small in metal oxides, but, in the case of LVV LMM, the state analysis can be made by its slight change. 10 refs., 9 figs., 1 tab.

  9. Discovering More Chemical Concepts from 3D Chemical Information Searches of Crystal Structure Databases

    Science.gov (United States)

    Rzepa, Henry S.

    2016-01-01

    Three new examples are presented illustrating three-dimensional chemical information searches of the Cambridge structure database (CSD) from which basic core concepts in organic and inorganic chemistry emerge. These include connecting the regiochemistry of aromatic electrophilic substitution with the geometrical properties of hydrogen bonding…

  10. Use of cold neutron sources in chemical analysis

    International Nuclear Information System (INIS)

    Zeisler, R.

    1989-01-01

    Modern chemical analysis is concerned with more than determining elemental composition. Needed is the ability to obtain information about the spatial distribution, chemical form, structure, etc., of the elements in investigated materials. Nuclear techniques can play an expanded role in the understanding of the structure and composition of materials. During the past decade, a number of research reactors have installed highly efficient neutron guides with cold neutron sources that are attractive for analytical chemistry uses. Neutron capture prompt gamma activation analysis (PGAA) and neutron depth profiling (NDP) are already established analytical techniques that will greatly benefit from these installations. The guides result in higher neutron fluxes in the sample position as well as increased reaction rates due to the lower energy neutron spectrum. Simultaneously, the background is significantly lower than in today's PGAA and NDP instruments. These factors will lead to lower detection limits and better resolution power of cold neutron beam instruments. The possibility of focusing cold neutron beams may further enhance the sensitivity of chemical assays. Initial applications of parallel and focused beams of cold neutrons in PGAA have demonstrated these advantages

  11. Global Materials Structure Search with Chemically Motivated Coordinates.

    Science.gov (United States)

    Panosetti, Chiara; Krautgasser, Konstantin; Palagin, Dennis; Reuter, Karsten; Maurer, Reinhard J

    2015-12-09

    Identification of relevant reaction pathways in ever more complex composite materials and nanostructures poses a central challenge to computational materials discovery. Efficient global structure search, tailored to identify chemically relevant intermediates, could provide the necessary first-principles atomistic insight to enable a rational process design. In this work we modify a common feature of global geometry optimization schemes by employing automatically generated collective curvilinear coordinates. The similarity of these coordinates to molecular vibrations enhances the generation of chemically meaningful trial structures for covalently bound systems. In the application to hydrogenated Si clusters, we concomitantly observe a significantly increased efficiency in identifying low-energy structures and exploit it for an extensive sampling of potential products of silicon-cluster soft landing on Si(001) surfaces.

  12. Advanced development in chemical analysis of Cordyceps.

    Science.gov (United States)

    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. Copyright © 2013 Elsevier B.V. All rights reserved.

  13. Structure activity relationships to assess new chemicals under TSCA

    Energy Technology Data Exchange (ETDEWEB)

    Auletta, A.E. [Environmental Protection Agency, Washington, DC (United States)

    1990-12-31

    Under Section 5 of the Toxic Substances Control Act (TSCA), manufacturers must notify the US Environmental Protection Agency (EPA) 90 days before manufacturing, processing, or importing a new chemical substance. This is referred to as a premanufacture notice (PMN). The PMN must contain certain information including chemical identity, production volume, proposed uses, estimates of exposure and release, and any health or environmental test data that are available to the submitter. Because there is no explicit statutory authority that requires testing of new chemicals prior to their entry into the market, most PMNs are submitted with little or no data. As a result, EPA has developed special techniques for hazard assessment of PMN chemicals. These include (1) evaluation of available data on the chemical itself, (2) evaluation of data on analogues of the PMN, or evaluation of data on metabolites or analogues of metabolites of the PMN, (3) use of quantitative structure activity relationships (QSARs), and (4) knowledge and judgement of scientific assessors in the interpretation and integration of the information developed in the course of the assessment. This approach to evaluating potential hazards of new chemicals is used to identify those that are most in need of addition review of further testing. It should not be viewed as a replacement for testing. 4 tabs.

  14. Collapse Analysis of Timber Structures

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Sørensen, John Dalsgaard

    2008-01-01

    to criteria a) and b) the timber frame structure has one column with a reliability index a bit lower than an assumed target level. By removal three columns one by one no significant extensive failure of the entire structure or significant parts of it are obtained. Therefore the structure can be considered......A probabilistic based collapse analysis has been performed for a glulam frame structure supporting the roof over the main court in a Norwegian sports centre. The robustness analysis is based on the framework for robustness analysis introduced in the Danish Code of Practice for the Safety...... of Structures and a probabilistic modelling of the timber material proposed in the Probabilistic Model Code (PMC) of the Joint Committee on Structural Safety (JCSS). Due to the framework in the Danish Code the timber structure has to be evaluated with respect to the following criteria where at least one shall...

  15. Nonlinear Structural Analysis

    Indian Academy of Sciences (India)

    at the Indian Institute of Technology Madras, Chennai, on 9±10 October 1998. The Structures Panel of the ... have pushed frontiers of technology to such extents that linear theories no longer suffice. This is the case in ... In the second paper, Krishnam Raju and Nagabhushanam extend the Integrated Force. Method (IFM) of ...

  16. Temporal Control over Transient Chemical Systems using Structurally Diverse Chemical Fuels.

    Science.gov (United States)

    Chen, Jack L-Y; Maiti, Subhabrata; Fortunati, Ilaria; Ferrante, Camilla; Prins, Leonard J

    2017-08-25

    The next generation of adaptive, intelligent chemical systems will rely on a continuous supply of energy to maintain the functional state. Such systems will require chemical methodology that provides precise control over the energy dissipation process, and thus, the lifetime of the transiently activated function. This manuscript reports on the use of structurally diverse chemical fuels to control the lifetime of two different systems under dissipative conditions: transient signal generation and the transient formation of self-assembled aggregates. The energy stored in the fuels is dissipated at different rates by an enzyme, which installs a dependence of the lifetime of the active system on the chemical structure of the fuel. In the case of transient signal generation, it is shown that different chemical fuels can be used to generate a vast range of signal profiles, allowing temporal control over two orders of magnitude. Regarding self-assembly under dissipative conditions, the ability to control the lifetime using different fuels turns out to be particularly important as stable aggregates are formed only at well-defined surfactant/fuel ratios, meaning that temporal control cannot be achieved by simply changing the fuel concentration. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Adlayers of dimannoside thiols on gold: surface chemical analysis.

    Science.gov (United States)

    Dietrich, Paul M; Horlacher, Tim; Girard-Lauriault, Pierre-Luc; Gross, Thomas; Lippitz, Andreas; Min, Hyegeun; Wirth, Thomas; Castelli, Riccardo; Seeberger, Peter H; Unger, Wolfgang E S

    2011-04-19

    Carbohydrate films on gold based on dimannoside thiols (DMT) were prepared, and a complementary surface chemical analysis was performed in detail by X-ray photoelectron spectroscopy (XPS), time-of-flight secondary ion mass spectrometry (ToF-SIMS), near-edge X-ray absorption fine structure (NEXAFS), FT-IR, and contact angle measurements in order to verify formation of ω-carbohydrate-functionalized alkylthiol films. XPS (C 1s, O 1s, and S 2p) reveals information on carbohydrate specific alkoxy (C-O) and acetal moieties (O-C-O) as well as thiolate species attached to gold. Angle-resolved synchrotron XPS was used for chemical speciation at ultimate surface sensitivity. Angle-resolved XPS analysis suggests the presence of an excess top layer composed of unbound sulfur components combined with alkyl moieties. Further support for DMT attachment on Au is given by ToF-SIMS and FT-IR analysis. Carbon and oxygen K-edge NEXAFS spectra were interpreted by applying the building block model supported by comparison to data of 1-undecanethiol, poly(vinyl alcohol), and polyoxymethylene. No linear dichroism effect was observed in the angle-resolved C K-edge NEXAFS. © 2011 American Chemical Society

  18. Applications of the Cambridge Structural Database in chemical education.

    Science.gov (United States)

    Battle, Gary M; Ferrence, Gregory M; Allen, Frank H

    2010-10-01

    The Cambridge Structural Database (CSD) is a vast and ever growing compendium of accurate three-dimensional structures that has massive chemical diversity across organic and metal-organic compounds. For these reasons, the CSD is finding significant uses in chemical education, and these applications are reviewed. As part of the teaching initiative of the Cambridge Crystallographic Data Centre (CCDC), a teaching subset of more than 500 CSD structures has been created that illustrate key chemical concepts, and a number of teaching modules have been devised that make use of this subset in a teaching environment. All of this material is freely available from the CCDC website, and the subset can be freely viewed and interrogated using WebCSD, an internet application for searching and displaying CSD information content. In some cases, however, the complete CSD System is required for specific educational applications, and some examples of these more extensive teaching modules are also discussed. The educational value of visualizing real three-dimensional structures, and of handling real experimental results, is stressed throughout.

  19. Structural systems reliability analysis

    International Nuclear Information System (INIS)

    Frangopol, D.

    1975-01-01

    For an exact evaluation of the reliability of a structure it appears necessary to determine the distribution densities of the loads and resistances and to calculate the correlation coefficients between loads and between resistances. These statistical characteristics can be obtained only on the basis of a long activity period. In case that such studies are missing the statistical properties formulated here give upper and lower bounds of the reliability. (orig./HP) [de

  20. Automated detection of structural alerts (chemical fragments in (ecotoxicology

    Directory of Open Access Journals (Sweden)

    Ronan Bureau

    2013-02-01

    Full Text Available This mini-review describes the evolution of different algorithms dedicated to the automated discovery of chemical fragments associated to (ecotoxicological endpoints. These structural alerts correspond to one of the most interesting approach of in silico toxicology due to their direct link with specific toxicological mechanisms. A number of expert systems are already available but, since the first work in this field which considered a binomial distribution of chemical fragments between two datasets, new data miners were developed and applied with success in chemoinformatics. The frequency of a chemical fragment in a dataset is often at the core of the process for the definition of its toxicological relevance. However, recent progresses in data mining provide new insights into the automated discovery of new rules. Particularly, this review highlights the notion of Emerging Patterns that can capture contrasts between classes of data.

  1. AUTOMATED DETECTION OF STRUCTURAL ALERTS (CHEMICAL FRAGMENTS IN (ECOTOXICOLOGY

    Directory of Open Access Journals (Sweden)

    Alban Lepailleur

    2013-02-01

    Full Text Available This mini-review describes the evolution of different algorithms dedicated to the automated discovery of chemical fragments associated to (ecotoxicological endpoints. These structural alerts correspond to one of the most interesting approach of in silico toxicology due to their direct link with specific toxicological mechanisms. A number of expert systems are already available but, since the first work in this field which considered a binomial distribution of chemical fragments between two datasets, new data miners were developed and applied with success in chemoinformatics. The frequency of a chemical fragment in a dataset is often at the core of the process for the definition of its toxicological relevance. However, recent progresses in data mining provide new insights into the automated discovery of new rules. Particularly, this review highlights the notion of Emerging Patterns that can capture contrasts between classes of data.

  2. Structural and chemical analysis of materials

    International Nuclear Information System (INIS)

    Eberhart, J.P.

    1989-01-01

    A fair knowledge of methods for the study of materials is a must for technicians and engineers often confused by the growing sophistication of techniques. This book presents coherently and synthetically theory and practice of the main techniques using the diffraction of x-rays, electrons and neutrons, the spectrometry of x-rays, electrons and ions and the various techniques of imaging and electron microscopy [fr

  3. Chemical modulation of electronic structure at the excited state

    Science.gov (United States)

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

    2017-12-01

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

  4. Collapse Analysis of Timber Structures

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Sørensen, John Dalsgaard

    2008-01-01

    A probabilistic based collapse analysis has been performed for a glulam frame structure supporting the roof over the main court in a Norwegian sports centre. The robustness analysis is based on the framework for robustness analysis introduced in the Danish Code of Practice for the Safety...... be fulfilled: a) demonstrating that those parts of the structure essential for the safety only have little sensitivity with respect to unintentional loads and defects, or b) demonstrating a load case with „removal of a limited part of the structure‟ in order to document that an extensive failure...... of the structure will not occur if a limited part of the structure fails, or c) demonstrating sufficient safety of key elements, such that the entire structure with one or more key elements has the same reliability as a structure where robustness is documented by b). Based on investigations with respect...

  5. Chemical modification of citrus pectin: Structural, physical and rheologial implications.

    Science.gov (United States)

    Fracasso, Aline Francielle; Perussello, Camila Augusto; Carpiné, Danielle; Petkowicz, Carmen Lúcia de Oliveira; Haminiuk, Charles Windson Isidoro

    2018-04-01

    The present study aimed to investigate the physical, structural and rheological modifications caused by the chemical modification process of citrus pectin. Therefore, three commercial citrus pectins with different degree of esterification were chemically modified by sequential alkali and acidic hydrolytic process to produce modified citrus pectins (MCP) with special properties. The molar mass (M w ), degree of esterification (DE), monosaccharide composition, 13 C NMR spectra, homogeneity, morphology (SEM) and rheological behavior of both native and modified citrus pectins (MCP) were investigated. The chemical modification reduced the acid uronic content (up to 28.3%) and molar mass (up to 29.98%), however, showed little influence on the degree of esterification of native pectins. Modified citrus pectins presented higher amounts of neutral monosaccharides, mainly galactose, arabinose and rhamnose, typical of the Ramnogalacturonana-I (RG-I) region. Rheological tests indicated that the native and modified citrus pectins presented pseudoplastic behavior, however, the MCP samples were less viscous, compared to the native ones. Modified samples presented better dissolution in water and less strong gels, with good stability during oscillatory shearing at 25°C. This study aims to better understand the implications that chemical modifications may impose on the structure of citrus pectins. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Electronic and chemical structure of metal-silicon interfaces

    Science.gov (United States)

    Grunthaner, P. J.; Grunthaner, F. J.

    1984-01-01

    This paper reviews our current understanding of the near-noble metal silicides and the interfaces formed with Si(100). Using X-ray photoemission spectroscopy, we compare the chemical composition and electronic structure of the room temperature metal-silicon and reacted silicide-silicon interfaces. The relationship between the interfacial chemistry and the Schottky barrier heights for this class of metals on silicon is explored.

  7. Chemical compatibility of structural materials in alkali metals

    International Nuclear Information System (INIS)

    Natesan, K.; Rink, D.L.; Haglund, R.

    1995-01-01

    The objectives of this task are to (a) evaluate the chemical compatibility of structural alloys such as V-5 wt.%Cr-5 wt.%Ti alloy and Type 316 stainless steel for application in liquid alkali metals such as lithium and sodium-78 wt.% potassium (NaK) at temperatures in the range that are of interest for International Thermonuclear Experimental Reactor (ITER); (b) evaluate the transfer of nonmetallic elements such as oxygen, nitrogen, carbon, and hydrogen between structural materials and liquid metals; and (c) evaluate the effects of such transfers on the mechanical and microstructural characteristics of the materials for long-term service in liquid-metal-environments

  8. Design of LTCC-based Ceramic Structure for Chemical Microreactor

    Directory of Open Access Journals (Sweden)

    D. Belavic

    2012-04-01

    Full Text Available The design of ceramic chemical microreactor for the production of hydrogen needed in portable polymer-electrolyte membrane (PEM fuel cells is presented. The microreactor was developed for the steam reforming of liquid fuels with water into hydrogen. The complex three-dimensional ceramic structure of the microreactor includes evaporator(s, mixer(s, reformer and combustor. Low-temperature co-fired ceramic (LTCC technology was used to fabricate the ceramic structures with buried cavities and channels, and thick-film technology was used to make electrical heaters, temperature sensors and pressure sensors. The final 3D ceramic structure consists of 45 LTCC tapes. The dimensions of the structure are 75 × 41 × 9 mm3 and the weight is about 73 g.

  9. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform.

    Science.gov (United States)

    Hanwell, Marcus D; Curtis, Donald E; Lonie, David C; Vandermeersch, Tim; Zurek, Eva; Hutchison, Geoffrey R

    2012-08-13

    The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible, high quality rendering, and a powerful plugin architecture. Typical uses include building molecular structures, formatting input files, and analyzing output of a wide variety of computational chemistry packages. By using the CML file format as its native document type, Avogadro seeks to enhance the semantic accessibility of chemical data types. The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology. The Avogadro application provides a rich graphical interface using dynamically loaded plugins through the library itself. The application and library can each be extended by implementing a plugin module in C++ or Python to explore different visualization techniques, build/manipulate molecular structures, and interact with other programs. We describe some example extensions, one which uses a genetic algorithm to find stable crystal structures, and one which interfaces with the PackMol program to create packed, solvated structures for molecular dynamics simulations. The 1.0 release series of Avogadro is the main focus of the results discussed here. Avogadro offers a semantic chemical builder and platform for visualization and analysis. For users, it offers an easy-to-use builder, integrated support for downloading from common databases such as PubChem and the Protein Data Bank, extracting chemical data from a wide variety of formats, including computational chemistry output, and native, semantic support for the CML file format. For developers, it can be easily extended via a powerful

  10. Chemical and physical structures of proteinoids and related polyamino acids

    Science.gov (United States)

    Mita, Hajime; Kuwahara, Yusuke; Nomoto, Shinya

    Studies of polyamino acid formation pathways in the prebiotic condition are important for the study of the origins of life. Several pathways of prebiotic polyamino acid formation have been reported. Heating of monoammonium malate [1] and heating of amino acids in molten urea [2] are important pathways of the prebiotic peptide formation. The former case, globular structure called proteinoid microsphere is formed in aqueous conditions. The later case, polyamino acids are formed from unrestricted amino acid species. Heating of aqueous aspargine is also interesting pathway for the prebiotic polyamino acid formation, because polyamino acid formation proceeds in aqueous condition [3]. In this study, we analyzed the chemical structure of the proteinoids and related polyamino acids formed in the above three pathways using with mass spectrometer. In addition, their physical structures are analyzed by the electron and optical microscopes, in order to determine the self-organization abilities. We discuss the relation between the chemical and the physical structures for the origins of life. References [1] Harada, K., J. Org. Chem., 24, 1662 (1959), Fox, S. W., Harada, K., and Kendrick, J., Science, 129, 1221 (1959). [2] Terasaki, M., Nomoto, S., Mita, H., and Shimoyama, A., Chem. Lett., 480 (2002), Mita, H., Nomoto, S., Terasaki, M., Shimoyama, A., and Yamamoto, Y., Int. J. Astrobiol., 4, 145 (2005). [3] Kovacs, K and Nagy, H., Nature, 190, 531 (1961), Munegumi, T., Tanikawa, N., Mita, H. and Harada, K., Viva Origino, 22, 109 (1994).

  11. Quantum chemical calculations on structures of actinide complexes

    International Nuclear Information System (INIS)

    Satoru, Tsushima; Tobias, Reich

    2002-01-01

    The results of our recent theoretical calculations on the structures and the hydration numbers of actinide complexes are discussed together with EXAFS data. The hydration number determined from the calculated Gibbs free energy (inclusive of the solvation energy) was found to be different from the hydration number determined from the electronic energy at 0 K, 0 atm. The roles of entropy and solvation energy were found to be important with regard to the stability of the actinide complexes. The structures of the aqueous uranyl complexes obtained by EXAFS measurements were compared with the structures obtained by 'gas phase' quantum chemical calculations. The importance of including the secondary co-ordination shell and counter-ions is discussed in this paper. (authors)

  12. Quantitative Chemical Analysis of Enceladus' Plume Composition.

    Science.gov (United States)

    Peter, J.; Nordheim, T.; Hofmann, A.; Hand, K. P.

    2017-12-01

    Analyses of data from Cassini's Ion and Neutral Mass Spectrometer (INMS) taken during several close flybys of Enceladus suggest the presence of a potentially habitable ocean underneath the ice shell [1,2]. Proper identification of the molecular species sampled from Enceladus' plumes by INMS is of utmost importance for characterizing the ocean's chemical composition. Data from Cassini's Cosmic Dust Analyzer (CDA) and Visible and Infrared Mapping Spectrometer (VIMS) have provided clues for possible plume chemistry, but further analysis of the INMS data is necessary [3,4]. Here we present a novel automated algorithm for comparing INMS spectra and analogue laboratory spectra to a vast library of sample spectra provided by the National Institute of Standards and Technology (NIST). The algorithm implements a Monte Carlo simulation that computes the angular similarity between the spectrum of interest and a random sample of synthetic spectra generated at arbitrary mixing ratios of molecular species. The synthetic spectra with the highest similarity scores are then averaged to produce a convergent estimate of the mixing ratio of the spectrum of interest. Here we will discuss the application of this technique to INMS and laboratory data and the implication of our preliminary results for the ocean chemistry and habitability of Enceladus. 1. Waite, J., et al., 2009. Liquid Water on Enceladus From Observations of Ammonia and 40Ar in the Plume. Nature 460, 487-498. 2. Waite, J., et al. 2017. Cassini Finds Molecular Hydrogen in the Enceladus Plume: Evidence for Hydrothermal Processes. Science 356, 155-159. 3. Postberg, F., et al., 2008. The E Ring in the Vicinity of Enceladus II: Signatures of Enceladus in the Elemental Composition of E-Ring Particles. Icarus 193(2), 438-454. 4. Brown, R., et al., 2006. Composition and Physical Properties of Enceladus' Surface. Science 311, 1425-1428.

  13. Numerical analysis of the influence of the impregnation ratio on the microporous structure formation of activated carbons, prepared by chemical activation of waste biomass with phosphoric(V) acid

    Science.gov (United States)

    Kwiatkowski, Mirosław; Kalderis, Dimitrios; Diamadopoulos, Evan

    2017-06-01

    This paper presents the results of the application of new mathematical adsorption models with the unique numerical fast multivariate identification procedure as the tool for analysing the influence of the impregnation ratio i.e. activator to the raw material mass ratio on the microporous structure development of the activated carbons, obtained from sugarcane bagasse and rice husk by chemical activation with phosphoric(V) acid.

  14. Biogeographical Analysis of Chemical Co-Occurrence Data to ...

    Science.gov (United States)

    A challenge with multiple chemical risk assessment is the need to consider the joint behavior of chemicals in mixtures. To address this need, pharmacologists and toxicologists have developed methods over the years to evaluate and test chemical interaction. In practice, however, testing of chemical interaction more often comprises ad hoc binary combinations and rarely examines higher order combinations. One explanation for this practice is the belief that there are simply too many possible combinations of chemicals to consider. Indeed, under stochastic conditions the possible number of chemical combinations scales geometrically as the pool of chemicals increases. However, the occurrence of chemicals in the environment is determined by factors, economic in part, which favor some chemicals over others. We investigate methods from the field of biogeography, originally developed to study avian species co-occurrence patterns, and adapt these approaches to examine chemical co-occurrence. These methods were applied to a national survey of pesticide residues in 168 child care centers from across the country. Our findings show that pesticide co-occurrence in the child care center was not random but highly structured, leading to the co-occurrence of specific pesticide combinations. Thus, ecological studies of species co-occurrence parallel the issue of chemical co-occurrence at specific locations. Both are driven by processes that introduce structure in the pattern of co-o

  15. chemical analysis and base- promoted hydrolysis of locally ...

    African Journals Online (AJOL)

    Wara

    ABSTRACT. The study was on the chemical analysis and base- promoted hydrolysis of extracted shea nut fat. The local method of extraction of the shea nut oil was employed in comparison with literature report. A simple cold-process alkali hydrolysis of the shea nut oil was used in producing the soap. The chemical analysis ...

  16. Chemical analysis and base-promoted hydrolysis of locally ...

    African Journals Online (AJOL)

    The study was on the chemical analysis and base- promoted hydrolysis of extracted shea nut fat. The local method of extraction of the shea nut oil was employed in comparison with literature report. A simple cold-process alkali hydrolysis of the shea nut oil was used in producing the soap. The chemical analysis of the oil ...

  17. Chemical Engineering Data Analysis Made Easy with DataFit

    Science.gov (United States)

    Brenner, James R.

    2006-01-01

    The outline for half of a one-credit-hour course in analysis of chemical engineering data is presented, along with a range of typical problems encountered later on in the chemical engineering curriculum that can be used to reinforce the data analysis skills learned in the course. This mini course allows students to be exposed to a variety of ChE…

  18. Effects of chemical treatments on hemp fibre structure

    International Nuclear Information System (INIS)

    Kabir, M.M.; Wang, H.; Lau, K.T.; Cardona, F.

    2013-01-01

    In this study, hemp fibres were treated with alkali, acetyl and silane chemicals. Fibre constituents such as cellulose, hemicellulose and lignin constituents were separated from treated fibres. The chemical and thermal influences of these constituents on the treated fibres were examined by using scanning electron microscope (SEM), fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). Experimental results revealed that, hemicellulose was degraded faster than that of cellulose and lignin. Cellulose exhibited better thermal stability and lignin was degraded in a wide range of temperatures. The hydrophilic nature of the fibres was predominantly caused by the presence of hemicellulose and then lignin constituents. Hemicellulose and lignin were mostly removed by the alkalisation with higher concentrations of NaOH, followed by acetylation. Silane treatment could not remove the hemicellulose and lignin, rather this treatment facilitated coupling with the fibre constituents.

  19. Structural characterization of chemically deposited PbS thin films

    International Nuclear Information System (INIS)

    Fernandez-Lima, F.A.; Gonzalez-Alfaro, Y.; Larramendi, E.M.; Fonseca Filho, H.D.; Maia da Costa, M.E.H.; Freire, F.L.; Prioli, R.; Avillez, R.R. de; Silveira, E.F. da; Calzadilla, O.; Melo, O. de; Pedrero, E.; Hernandez, E.

    2007-01-01

    Polycrystalline thin films of lead sulfide (PbS) grown using substrate colloidal coating chemical bath depositions were characterized by RBS, XPS, AFM and GIXRD techniques. The films were grown on glass substrates previously coated with PbS colloidal particles in a polyvinyl alcohol solution. The PbS films obtained with the inclusion of the polymer showed non-oxygen-containing organic contamination. All samples maintained the Pb:S 1:1 stoichiometry throughout the film. The amount of effective nucleation centers and the mean grain size have being controlled by the substrate colloidal coating. The analysis of the polycrystalline PbS films showed that a preferable (1 0 0) lattice plane orientation parallel to the substrate surface can be obtained using a substrate colloidal coating chemical bath deposition, and the orientation increases when a layer of colloid is initially dried on the substrate

  20. Effects of chemical treatments on hemp fibre structure

    Energy Technology Data Exchange (ETDEWEB)

    Kabir, M.M., E-mail: kabirm@usq.edu.au [Centre of Excellence in Engineered Fibre Composite (CEEFC), Faculty of Engineering and Surveying, University of Southern Queensland, Toowoomba, Queensland 4350 (Australia); Wang, H. [Centre of Excellence in Engineered Fibre Composite (CEEFC), Faculty of Engineering and Surveying, University of Southern Queensland, Toowoomba, Queensland 4350 (Australia); Lau, K.T. [Centre of Excellence in Engineered Fibre Composite (CEEFC), Faculty of Engineering and Surveying, University of Southern Queensland, Toowoomba, Queensland 4350 (Australia); Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong Special Administrative Region (Hong Kong); Cardona, F. [Centre of Excellence in Engineered Fibre Composite (CEEFC), Faculty of Engineering and Surveying, University of Southern Queensland, Toowoomba, Queensland 4350 (Australia)

    2013-07-01

    In this study, hemp fibres were treated with alkali, acetyl and silane chemicals. Fibre constituents such as cellulose, hemicellulose and lignin constituents were separated from treated fibres. The chemical and thermal influences of these constituents on the treated fibres were examined by using scanning electron microscope (SEM), fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). Experimental results revealed that, hemicellulose was degraded faster than that of cellulose and lignin. Cellulose exhibited better thermal stability and lignin was degraded in a wide range of temperatures. The hydrophilic nature of the fibres was predominantly caused by the presence of hemicellulose and then lignin constituents. Hemicellulose and lignin were mostly removed by the alkalisation with higher concentrations of NaOH, followed by acetylation. Silane treatment could not remove the hemicellulose and lignin, rather this treatment facilitated coupling with the fibre constituents.

  1. Analysis of quantum structures using ion microbeam

    International Nuclear Information System (INIS)

    Chakraborty, Purushottam

    2007-01-01

    The fundamental challenge in surface analysis is the quantitative characterization of the elemental composition and chemical structure of surfaces with the highest sensitivity and spatial resolution. The flexibility of sputter sectioning, in combination with the principal advantages of the mass spectrometric techniques, such as large dynamic ranges both in the mass separation and detection systems, has enabled the dynamic Secondary Ion Mass spectrometry (SIMS) to be an extremely sensitive technique for the analysis of solid surfaces and thin films. SIMS depth profiling is now possible at depth resolutions down to ∼ 2 nm with quantification data obtainable from the topmost atomic layer onwards into the depth. The interface widths obtained from depth profiles are related to the induced surface roughness at the interfaces. With optimized ion bombardment conditions, like extremely low beam currents (down to ∼ 10 nA), low ion energies (below 1 keV) and appropriate impact angles, ultra-high resolution SIMS depth profiling has enabled interfacial composition analysis of ultra-thin films, quantum wells, hetero-structures, etc. and complex low-dimensional structures with high precision and repeatability. The talk will address some of our recent experiments on high depth- resolution SIMS analysis of Bragg mirrors, quantum wells and interface alloying in metallic multilayer structures. (author)

  2. Methods of chemical and phase composition analysis of gallstones

    Science.gov (United States)

    Suvorova, E. I.; Pantushev, V. V.; Voloshin, A. E.

    2017-11-01

    This review presents the instrumental methods used for chemical and phase composition investigation of gallstones. A great body of data has been collected in the literature on the presence of elements and their concentrations, obtained by fluorescence microscopy, X-ray fluorescence spectroscopy, neutron activation analysis, proton (particle) induced X-ray emission, atomic absorption spectroscopy, high-resolution gamma-ray spectrometry, electron paramagnetic resonance. Structural methods—powder X-ray diffraction, infrared spectroscopy, Raman spectroscopy—provide information about organic and inorganic phases in gallstones. Stone morphology was studied at the macrolevel with optical microscopy. Results obtained by analytical scanning and transmission electron microscopy with X-ray energy dispersive spectrometry are discussed. The chemical composition and structure of gallstones determine the strategy of removing stone from the body and treatment of patients: surgery or dissolution in the body. Therefore one chapter of the review describes the potential of dissolution methods. Early diagnosis and appropriate treatment of the disease depend on the development of clinical methods for in vivo investigation, which gave grounds to present the main characteristics and potential of ultrasonography (ultrasound scanning), magnetic resonance imaging, and X-ray computed tomography.

  3. Structural damage and chemical contaminants on reprocessed arthroscopic shaver blades.

    Science.gov (United States)

    Kobayashi, Masahiko; Nakagawa, Yasuaki; Okamoto, Yukihiro; Nakamura, Shinichiro; Nakamura, Takashi

    2009-02-01

    In response to socioeconomic pressure to cut budgets in medicine, single-use surgical instruments are often reprocessed despite potential biological hazard. To evaluate the quality and contaminants of reprocessed shaver blades. Reprocessed shaver blades have mechanical damage and chemical contamination. Controlled laboratory study. Seven blades and 3 abraders were reprocessed 1 time or 3 times and then were assessed. In the first part of the study, structural damage on the blades after 3 reprocessings was compared to that after 1 reprocessing using optical microscopy. In the second part, surface damage was observed using optical microscopy and scanning electron microscopy; elemental and chemical analyses of contaminants found by the microscopy were performed using scanning electron microscopy/energy dispersive x-ray spectroscopy, scanning Auger microscopy, and Fourier transform infrared spectroscopy. Optical microscopic examination revealed abrasion on the surface of the inner blade and cracks on the inner tube after 1 reprocessing. These changes were more evident after 3 reprocessings. Scanning electron microscopy/energy dispersive x-ray spectroscopy of the inner cutter of the blade reprocessed once showed contaminants containing calcium, carbon, oxygen, and silicon, and Fourier transform infrared spectroscopy demonstrated biological protein consisting mainly of collagen, some type of salts, and polycarbonate used in plastic molding. Scanning electron microscopy/energy dispersive x-ray spectroscopy of the inner cutter of the reprocessed abrader revealed contaminants containing carbon, calcium, phosphorous, and oxygen, and Fourier transform infrared spectroscopy showed H2O, hydroxyapatite, and hydroxyl proteins. Scanning Auger microscopy showed that the tin-nickel plating on the moving blade and abrader was missing in some locations. This is the first study to evaluate both mechanical damage and chemical contaminants containing collagen, hydroxyapatite, and salts

  4. Structural Analysis of Plate Based Tensegrity Structures

    DEFF Research Database (Denmark)

    Hald, Frederik; Kirkegaard, Poul Henning; Damkilde, Lars

    2013-01-01

    Plate tensegrity structures combine tension cables with a cross laminated timber plate and can then form e.g. a roof structure. The topology of plate tensegrity structures is investigated through a parametric investigation. Plate tensegrity structures are investigated, and a method...

  5. Chemical and thermal analysis for characterisation of building materials

    International Nuclear Information System (INIS)

    Kumar, S.C.; Sudersanan, M.; Ravindran, P.V.; Kalekar, B.B.; Mathur, P.K.

    2000-01-01

    Cement and other construction materials are extensively used for the construction of shielding materials for nuclear and high energy radiations. The design and optimum utilisation of such materials need an accurate analysis of their chemical composition. The moisture content and presence of bound water and other volatile materials are also important. The use of thermal analysis supplements the data obtained by chemical analysis and enables a distinction of moisture and chemically bound water. It also enables an identification of the process leading to the loss on ignition. The work carried out on the analysis of sand, cement and other aggregate materials used for the preparation of concrete is described in the paper. (author)

  6. Biomass Chars: The Effects of Pyrolysis Conditions on Their Morphology, Structure, Chemical Properties and Reactivity

    Directory of Open Access Journals (Sweden)

    Chamseddine Guizani

    2017-06-01

    Full Text Available Solid char is a product of biomass pyrolysis. It contains a high proportion of carbon, and lower contents of H, O and minerals. This char can have different valorization pathways such as combustion for heat and power, gasification for Syngas production, activation for adsorption applications, or use as a soil amendment. The optimal recovery pathway of the char depends highly on its physical and chemical characteristics. In this study, different chars were prepared from beech wood particles under various pyrolysis operating conditions in an entrained flow reactor (500–1400 °C. Their structural, morphological, surface chemistry properties, as well as their chemical compositions, were determined using different analytical techniques, including elementary analysis, Scanning Electronic Microscopy (SEM coupled with an energy dispersive X-ray spectrometer (EDX, Fourier Transform Infra-Red spectroscopy (FTIR, and Raman Spectroscopy. The biomass char reactivity was evaluated in air using thermogravimetric analysis (TGA. The yield, chemical composition, surface chemistry, structure, morphology and reactivity of the chars were highly affected by the pyrolysis temperature. In addition, some of these properties related to the char structure and chemical composition were found to be correlated to the char reactivity.

  7. Chemical Diversity, Origin, and Analysis of Phycotoxins

    DEFF Research Database (Denmark)

    Rasmussen, Silas Anselm; Andersen, Aaron John Christian; Andersen, Nikolaj Gedsted

    2016-01-01

    , 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...

  8. High resolution Physio-chemical Tissue Analysis: Towards Non-invasive In Vivo Biopsy

    Science.gov (United States)

    Xu, Guan; Meng, Zhuo-Xian; Lin, Jian-Die; Deng, Cheri X.; Carson, Paul L.; Fowlkes, J. Brian; Tao, Chao; Liu, Xiaojun; Wang, Xueding

    2016-02-01

    Conventional gold standard histopathologic diagnosis requires information of both high resolution structural and chemical changes in tissue. Providing optical information at ultrasonic resolution, photoacoustic (PA) technique could provide highly sensitive and highly accurate tissue characterization noninvasively in the authentic in vivo environment, offering a replacement for histopathology. A two-dimensional (2D) physio-chemical spectrogram (PCS) combining micrometer to centimeter morphology and chemical composition simultaneously can be generated for each biological sample with PA measurements at multiple optical wavelengths. This spectrogram presents a unique 2D “physio-chemical signature” for any specific type of tissue. Comprehensive analysis of PCS, termed PA physio-chemical analysis (PAPCA), can lead to very rich diagnostic information, including the contents of all relevant molecular and chemical components along with their corresponding histological microfeatures, comparable to those accessible by conventional histology. PAPCA could contribute to the diagnosis of many diseases involving diffusive patterns such as fatty liver.

  9. Structural Analysis of Communication Development.

    Science.gov (United States)

    Conville, Richard L.

    This paper discusses the question of the legitimacy of applying structural analysis to actual human behavior and illustrates its legitimacy by using the reasoning in an essay by Paul Ricoeur. It then asks if the principles of communication development (obliqueness, exchange, and dying) derived from Helen Keller's experience of communication…

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

    Energy Technology Data Exchange (ETDEWEB)

    Gammelsaeter, H.R.

    1997-12-31

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

  11. Quantifying chemical reactions by using mixing analysis.

    Science.gov (United States)

    Jurado, Anna; Vázquez-Suñé, Enric; Carrera, Jesús; Tubau, Isabel; Pujades, Estanislao

    2015-01-01

    This work is motivated by a sound understanding of the chemical processes that affect the organic pollutants in an urban aquifer. We propose an approach to quantify such processes using mixing calculations. The methodology consists of the following steps: (1) identification of the recharge sources (end-members) and selection of the species (conservative and non-conservative) to be used, (2) identification of the chemical processes and (3) evaluation of mixing ratios including the chemical processes. This methodology has been applied in the Besòs River Delta (NE Barcelona, Spain), where the River Besòs is the main aquifer recharge source. A total number of 51 groundwater samples were collected from July 2007 to May 2010 during four field campaigns. Three river end-members were necessary to explain the temporal variability of the River Besòs: one river end-member is from the wet periods (W1) and two are from dry periods (D1 and D2). This methodology has proved to be useful not only to compute the mixing ratios but also to quantify processes such as calcite and magnesite dissolution, aerobic respiration and denitrification undergone at each observation point. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. Recognizing chemicals in patents: a comparative analysis.

    Science.gov (United States)

    Habibi, Maryam; Wiegandt, David Luis; Schmedding, Florian; Leser, Ulf

    2016-01-01

    Recently, methods for Chemical Named Entity Recognition (NER) have gained substantial interest, driven by the need for automatically analyzing todays ever growing collections of biomedical text. Chemical NER for patents is particularly essential due to the high economic importance of pharmaceutical findings. However, NER on patents has essentially been neglected by the research community for long, mostly because of the lack of enough annotated corpora. A recent international competition specifically targeted this task, but evaluated tools only on gold standard patent abstracts instead of full patents; furthermore, results from such competitions are often difficult to extrapolate to real-life settings due to the relatively high homogeneity of training and test data. Here, we evaluate the two state-of-the-art chemical NER tools, tmChem and ChemSpot, on four different annotated patent corpora, two of which consist of full texts. We study the overall performance of the tools, compare their results at the instance level, report on high-recall and high-precision ensembles, and perform cross-corpus and intra-corpus evaluations. Our findings indicate that full patents are considerably harder to analyze than patent abstracts and clearly confirm the common wisdom that using the same text genre (patent vs. scientific) and text type (abstract vs. full text) for training and testing is a pre-requisite for achieving high quality text mining results.

  13. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

    Directory of Open Access Journals (Sweden)

    Hanwell Marcus D

    2012-08-01

    Full Text Available Abstract Background The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible, high quality rendering, and a powerful plugin architecture. Typical uses include building molecular structures, formatting input files, and analyzing output of a wide variety of computational chemistry packages. By using the CML file format as its native document type, Avogadro seeks to enhance the semantic accessibility of chemical data types. Results The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology. The Avogadro application provides a rich graphical interface using dynamically loaded plugins through the library itself. The application and library can each be extended by implementing a plugin module in C++ or Python to explore different visualization techniques, build/manipulate molecular structures, and interact with other programs. We describe some example extensions, one which uses a genetic algorithm to find stable crystal structures, and one which interfaces with the PackMol program to create packed, solvated structures for molecular dynamics simulations. The 1.0 release series of Avogadro is the main focus of the results discussed here. Conclusions Avogadro offers a semantic chemical builder and platform for visualization and analysis. For users, it offers an easy-to-use builder, integrated support for downloading from common databases such as PubChem and the Protein Data Bank, extracting chemical data from a wide variety of formats, including computational chemistry output, and native, semantic support for the CML file format

  14. Conversion of Lignocellulosic Biomass to Nanocellulose: Structure and Chemical Process

    Directory of Open Access Journals (Sweden)

    H. V. Lee

    2014-01-01

    Full Text Available Lignocellulosic biomass is a complex biopolymer that is primary composed of cellulose, hemicellulose, and lignin. The presence of cellulose in biomass is able to depolymerise into nanodimension biomaterial, with exceptional mechanical properties for biocomposites, pharmaceutical carriers, and electronic substrate’s application. However, the entangled biomass ultrastructure consists of inherent properties, such as strong lignin layers, low cellulose accessibility to chemicals, and high cellulose crystallinity, which inhibit the digestibility of the biomass for cellulose extraction. This situation offers both challenges and promises for the biomass biorefinery development to utilize the cellulose from lignocellulosic biomass. Thus, multistep biorefinery processes are necessary to ensure the deconstruction of noncellulosic content in lignocellulosic biomass, while maintaining cellulose product for further hydrolysis into nanocellulose material. In this review, we discuss the molecular structure basis for biomass recalcitrance, reengineering process of lignocellulosic biomass into nanocellulose via chemical, and novel catalytic approaches. Furthermore, review on catalyst design to overcome key barriers regarding the natural resistance of biomass will be presented herein.

  15. Conversion of Lignocellulosic Biomass to Nanocellulose: Structure and Chemical Process

    Science.gov (United States)

    Lee, H. V.; Hamid, S. B. A.; Zain, S. K.

    2014-01-01

    Lignocellulosic biomass is a complex biopolymer that is primary composed of cellulose, hemicellulose, and lignin. The presence of cellulose in biomass is able to depolymerise into nanodimension biomaterial, with exceptional mechanical properties for biocomposites, pharmaceutical carriers, and electronic substrate's application. However, the entangled biomass ultrastructure consists of inherent properties, such as strong lignin layers, low cellulose accessibility to chemicals, and high cellulose crystallinity, which inhibit the digestibility of the biomass for cellulose extraction. This situation offers both challenges and promises for the biomass biorefinery development to utilize the cellulose from lignocellulosic biomass. Thus, multistep biorefinery processes are necessary to ensure the deconstruction of noncellulosic content in lignocellulosic biomass, while maintaining cellulose product for further hydrolysis into nanocellulose material. In this review, we discuss the molecular structure basis for biomass recalcitrance, reengineering process of lignocellulosic biomass into nanocellulose via chemical, and novel catalytic approaches. Furthermore, review on catalyst design to overcome key barriers regarding the natural resistance of biomass will be presented herein. PMID:25247208

  16. Structural Analysis of Complex Networks

    CERN Document Server

    Dehmer, Matthias

    2011-01-01

    Filling a gap in literature, this self-contained book presents theoretical and application-oriented results that allow for a structural exploration of complex networks. The work focuses not only on classical graph-theoretic methods, but also demonstrates the usefulness of structural graph theory as a tool for solving interdisciplinary problems. Applications to biology, chemistry, linguistics, and data analysis are emphasized. The book is suitable for a broad, interdisciplinary readership of researchers, practitioners, and graduate students in discrete mathematics, statistics, computer science,

  17. Structural simplification of chemical reaction networks in partial steady states.

    Science.gov (United States)

    Madelaine, Guillaume; Lhoussaine, Cédric; Niehren, Joachim; Tonello, Elisa

    2016-11-01

    We study the structural simplification of chemical reaction networks with partial steady state semantics assuming that the concentrations of some but not all species are constant. We present a simplification rule that can eliminate intermediate species that are in partial steady state, while preserving the dynamics of all other species. Our simplification rule can be applied to general reaction networks with some but few restrictions on the possible kinetic laws. We can also simplify reaction networks subject to conservation laws. We prove that our simplification rule is correct when applied to a module of a reaction network, as long as the partial steady state is assumed with respect to the complete network. Michaelis-Menten's simplification rule for enzymatic reactions falls out as a special case. We have implemented an algorithm that applies our simplification rules repeatedly and applied it to reaction networks from systems biology. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  18. Lipids: From Chemical Structures, Biosynthesis, and Analyses to Industrial Applications.

    Science.gov (United States)

    Li-Beisson, Yonghua; Nakamura, Yuki; Harwood, John

    2016-01-01

    Lipids are one of the major subcellular components, and play numerous essential functions. As well as their physiological roles, oils stored in biomass are useful commodities for a variety of biotechnological applications including food, chemical feedstocks, and fuel. Due to their agronomic as well as economic and societal importance, lipids have historically been subjected to intensive studies. Major current efforts are to increase the energy density of cell biomass, and/or create designer oils suitable for specific applications. This chapter covers some basic aspects of what one needs to know about lipids: definition, structure, function, metabolism and focus is also given on the development of modern lipid analytical tools and major current engineering approaches for biotechnological applications. This introductory chapter is intended to serve as a primer for all subsequent chapters in this book outlining current development in specific areas of lipids and their metabolism.

  19. Efficient Analysis of Complex Structures

    Science.gov (United States)

    Kapania, Rakesh K.

    2000-01-01

    Last various accomplishments achieved during this project are : (1) A Survey of Neural Network (NN) applications using MATLAB NN Toolbox on structural engineering especially on equivalent continuum models (Appendix A). (2) Application of NN and GAs to simulate and synthesize substructures: 1-D and 2-D beam problems (Appendix B). (3) Development of an equivalent plate-model analysis method (EPA) for static and vibration analysis of general trapezoidal built-up wing structures composed of skins, spars and ribs. Calculation of all sorts of test cases and comparison with measurements or FEA results. (Appendix C). (4) Basic work on using second order sensitivities on simulating wing modal response, discussion of sensitivity evaluation approaches, and some results (Appendix D). (5) Establishing a general methodology of simulating the modal responses by direct application of NN and by sensitivity techniques, in a design space composed of a number of design points. Comparison is made through examples using these two methods (Appendix E). (6) Establishing a general methodology of efficient analysis of complex wing structures by indirect application of NN: the NN-aided Equivalent Plate Analysis. Training of the Neural Networks for this purpose in several cases of design spaces, which can be applicable for actual design of complex wings (Appendix F).

  20. Rapid calculation of protein chemical shifts using bond polarization theory and its application to protein structure refinement.

    Science.gov (United States)

    Jakovkin, Igor; Klipfel, Marco; Muhle-Goll, Claudia; Ulrich, Anne S; Luy, Burkhard; Sternberg, Ulrich

    2012-09-21

    Although difficult to analyze, NMR chemical shifts provide detailed information on protein structure. We have adapted the semi-empirical bond polarization theory (BPT) to protein chemical shift calculation and chemical shift driven protein structure refinement. A new parameterization for BPT amide nitrogen chemical shift calculation has been derived from MP2 ab initio calculations and successfully evaluated using crystalline tripeptides. We computed the chemical shifts of the small globular protein ubiquitin, demonstrating that BPT calculations can match the results obtained at the DFT level of theory at very low computational cost. In addition to the calculation of chemical shift tensors, BPT allows the calculation of chemical shift gradients and consequently chemical shift driven geometry optimizations. We applied chemical shift driven protein structure refinement to the conformational analysis of a set of Trypanosoma brucei (the causative agent of African sleeping sickness) tryparedoxin peroxidase Px III structures. We found that the interaction of Px III with its reaction partner Tpx seems to be governed by conformational selection rather than by induced fit.

  1. Spectroscopic and chemical reactivity analysis of D-Myo-Inositol ...

    Indian Academy of Sciences (India)

    2017-06-20

    Jun 20, 2017 ... ... Pramana – Journal of Physics; Volume 89; Issue 1. Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verification. DEVENDRA P MISHRA ANCHAL SRIVASTAVA R K SHUKLA. Special Issue Volume 89 Issue 1 July 2017 Article ID 12 ...

  2. Availability Analysis of Chemicals for Water Treatment: An ...

    African Journals Online (AJOL)

    Availability Analysis of Chemicals for Water Treatment: An Application to Edo and Anambra State Water Utilities Boards. ... Nigerian Journal of Technology ... This paper considers the shipment of regular supplies of large quantities of chemicals used in treating water to potable standard in a developing country. A model to ...

  3. Microbiological and physico-chemical analysis of soymilk and ...

    African Journals Online (AJOL)

    Microbiological and physico-chemical analysis of soymilk and soyflour sold in Uyo metropolis, Nigeria. A. A. Brooks, N. U. Asamudo, F. C Udoukpo. Abstract. Ten samples each of unbranded soymilk and soyflour sold in Uyo metropolis were subjected to microbiological and physico-chemical studies. The microorganisms ...

  4. Post-mission data analysis of Surveyor mission chemical data

    Science.gov (United States)

    Turkevich, A.

    1973-01-01

    Prime data from chemical analysis experiments, of Surveyor 5, 6, and 7 are critically examined and analyzed. This and associated laboratory work has given final chemical composition results for the lunar regolith at three locations. The conclusions made on the basis of the preliminary examinations of the data are confirmed and extended.

  5. 13C-NMR chemical shift databases as a quick tool to evaluate structural models of humic substances

    DEFF Research Database (Denmark)

    Nyrop Albers, Christian; Hansen, Poul Erik

    2010-01-01

    Models for humic and fulvic acids are discussed based on 13C liquid state NMR spectra combined with results from elemental analysis and titration studies. The analysis of NMR spectra is based on a full reconstruction of the NMR spectrum done with help of 13C-NMR data bases by adding up chemical...... side missing structural elements in the models can be suggested. A number of proposed structures for humic and fulvic acids are discussed based on the above analysis....

  6. Chemical considerations in severe accident analysis

    International Nuclear Information System (INIS)

    Malinauskas, A.P.; Kress, T.S.

    1988-01-01

    The Reactor Safety Study presented the first systematic attempt to include fission product physicochemical effects in the determination of expected consequences of hypothetical nuclear reactor power plant accidents. At the time, however, the data base was sparse, and the treatment of fission product behavior was not entirely consistent or accurate. Considerable research has since been performed to identify and understand chemical phenomena that can occur in the course of a nuclear reactor accident, and how these phenomena affect fission product behavior. In this report, the current status of our understanding of the chemistry of fission products in severe core damage accidents is summarized and contrasted with that of the Reactor Safety Study

  7. Structural and chemical characterization of complex nanomaterials at atomic resolution

    Science.gov (United States)

    Sanchez, Sergio I.

    Catalytic and energetic nanomaterials are analyzed chemically and structurally in atomistic detail. Examination of the prototypical industrial catalyst Pt catalysts supported on gamma-Al2O3 using X-ray absorption spectroscopy (XAS) and scanning transmission electron microscopy (STEM) revealed non-bulk-like behavior. Anomalous, temperature-dependent structural dynamics were characterized in the form of negative thermal expansion (NTE) and abnormal levels of disorder. To examine a less complex system, electrocatalytically-active, core-shell nanostructures assembled from Pt and Pd were synthesized and subsequently examined using spherical aberration-corrected STEM (Cs-STEM) and high-energy X-ray diffraction (XRD). Atomically resolved micrographs provide significant insight into the differences in crystallinity and metal-atom bonding between Pt and Pd. The apparent structural dichotomy between Pt and Pd was extended to studying the differences in nanostructure between other third row fcc transition metals (3M -- Ir, Pt, and Au) and their second row counterparts (2M -- Rh, Pd, and Ag). With the use of Cs-STEM and atomic pair distribution function (PDF) measurements it was determined that the Au, Pt and Ir nanocrystals were more crystalline than their Ag, Pd and Rh analogues and that the 3M series was capable of imparting its crystal structure onto the atoms from the 2M series. Lastly, we looked at highly-reactive Al crystals and their successive passivation by secondary transition metals (Cu, Ni, Ag, Pd, Au and Pt). Rather than affording a uniform, monolayer coverage, C s-STEM, XRD and energy dispersive X-ray spectroscopy revealed unalloyed, particulate deposits of the secondary metal on the Al.

  8. Sensitivity of chemical reaction networks: a structural approach. 1. Examples and the carbon metabolic network.

    Science.gov (United States)

    Mochizuki, Atsushi; Fiedler, Bernold

    2015-02-21

    In biological cells, chemical reaction pathways lead to complex network systems like metabolic networks. One experimental approach to the dynamics of such systems examines their "sensitivity": each enzyme mediating a reaction in the system is increased/decreased or knocked out separately, and the responses in the concentrations of chemicals or their fluxes are observed. In this study, we present a mathematical method, named structural sensitivity analysis, to determine the sensitivity of reaction systems from information on the network alone. We investigate how the sensitivity responses of chemicals in a reaction network depend on the structure of the network, and on the position of the perturbed reaction in the network. We establish and prove some general rules which relate the sensitivity response to the structure of the underlying network. We describe a hierarchical pattern in the flux response which is governed by branchings in the network. We apply our method to several hypothetical and real life chemical reaction networks, including the metabolic network of the Escherichia coli TCA cycle. Copyright © 2014 Elsevier Ltd. All rights reserved.

  9. Stereological analysis of spatial structures

    DEFF Research Database (Denmark)

    Hansen, Linda Vadgård

    The thesis deals with stereological analysis of spatial structures. One area of focus has been to improve the precision of well-known stereological estimators by including information that is available via automatic image analysis. Furthermore, the thesis presents a stochastic model for star......-shaped three-dimensional objects using the radial function. It appears that the model is highly fleksiblel in the sense that it can be used to describe an object with arbitrary irregular surface. Results on the distribution of well-known local stereological volume estimators are provided....

  10. Structural and Optical Properties of Chemical Bath Deposited Silver Oxide Thin Films: Role of Deposition Time

    Directory of Open Access Journals (Sweden)

    A. C. Nwanya

    2013-01-01

    Full Text Available Silver oxide thin films were deposited on glass substrates at a temperature of 50°C by chemical bath deposition technique under different deposition times using pure AgNO3 precursor and triethanolamine as the complexing agent. The chemical analysis based on EDX technique shows the presence of Ag and O at the appropriate energy levels. The morphological features obtained from SEM showed that the AgxO structures varied as the deposition time changes. The X-ray diffraction showed the peaks of Ag2O and AgO in the structure. The direct band gap and the refractive index increased as the deposition time increased and was in the range of 1.64–1.95 eV and 1.02–2.07, respectively. The values of the band gap and refractive index obtained indicate possible applications in photovoltaic and photothermal systems.

  11. Quantitative Survey and Structural Classification of Fracking Chemicals Reported in Unconventional Gas Exploitation

    Science.gov (United States)

    Elsner, Martin; Schreglmann, Kathrin

    2015-04-01

    Few technologies are being discussed in such controversial terms as hydraulic fracturing ("fracking") in the recovery of unconventional gas. Particular concern regards the chemicals that may return to the surface as a result of hydraulic fracturing. These are either "fracking chemicals" - chemicals that are injected together with the fracking fluid to optimize the fracturing performance or geogenic substances which may turn up during gas production, in the so-called produced water originating from the target formation. Knowledge about them is warranted for several reasons. (1) Monitoring. Air emissions are reported to arise from well drilling, the gas itself or condensate tanks. In addition, potential spills and accidents bear the danger of surface and shallow groundwater contaminations. Monitoring strategies are therefore warranted to screen for "indicator" substances of potential impacts. (2) Chemical Analysis. To meet these analytical demands, target substances must be defined so that adequate sampling approaches and analytical methods can be developed. (3) Transformation in the Subsurface. Identification and classification of fracking chemicals (aromatics vs. alcohols vs. acids, esters, etc.) is further important to assess the possibility of subsurface reactions which may potentially generate new, as yet unidentified transformation products. (4) Wastewater Treatment. For the same reason chemical knowledge is important for optimized wastewater treatment strategies. (5) Human and Ecosystem Health. Knowledge of the most frequent fracking chemicals is further essential for risk assessment (environmental behavior, toxicity) (6) Public Discussions. Finally, an overview of reported fracking chemicals can provide unbiased scientific into current public debates and enable critical reviews of Green Chemistry approaches. Presently, however, such information is not readily available. We aim to close this knowledge gap by providing a quantitative overview of chemical

  12. Quantitative structure-activity relationship models of chemical transformations from matched pairs analyses.

    Science.gov (United States)

    Beck, Jeremy M; Springer, Clayton

    2014-04-28

    The concepts of activity cliffs and matched molecular pairs (MMP) are recent paradigms for analysis of data sets to identify structural changes that may be used to modify the potency of lead molecules in drug discovery projects. Analysis of MMPs was recently demonstrated as a feasible technique for quantitative structure-activity relationship (QSAR) modeling of prospective compounds. Although within a small data set, the lack of matched pairs, and the lack of knowledge about specific chemical transformations limit prospective applications. Here we present an alternative technique that determines pairwise descriptors for each matched pair and then uses a QSAR model to estimate the activity change associated with a chemical transformation. The descriptors effectively group similar transformations and incorporate information about the transformation and its local environment. Use of a transformation QSAR model allows one to estimate the activity change for novel transformations and therefore returns predictions for a larger fraction of test set compounds. Application of the proposed methodology to four public data sets results in increased model performance over a benchmark random forest and direct application of chemical transformations using QSAR-by-matched molecular pairs analysis (QSAR-by-MMPA).

  13. Analysis of blood spots for polyfluoroalkyl chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Kayoko; Wanigatunga, Amal A.; Needham, Larry L. [Division of Laboratory Sciences, National Center for Environmental Health, Centers for Disease Control and Prevention, Atlanta, GA (United States); Calafat, Antonia M., E-mail: acalafat@cdc.gov [Division of Laboratory Sciences, National Center for Environmental Health, Centers for Disease Control and Prevention, Atlanta, GA (United States)

    2009-12-10

    Polyfluoroalkyl chemicals (PFCs) have been detected in humans, in the environment, and in ecosystems around the world. The potential for developmental and reproductive toxicities of some PFCs is of concern especially to children's health. In the United States, a sample of a baby's blood, called a 'dried blood spot' (DBS), is obtained from a heel stick within 48 h of a child's birth. DBS could be useful for assessing prenatal exposure to PFCs. We developed a method based on online solid phase extraction coupled with high performance liquid chromatography-isotope dilution tandem mass spectrometry for measuring four PFCs in DBS, perfluorooctane sulfonate (PFOS), perfluorohexane sulfonate, perfluorooctanoate (PFOA), and perfluorononanoate. The analytical limits of detection using one whole DBS ({approx}75 {mu}L of blood) were <0.5 ng mL{sup -1}. To validate the method, we analyzed 98 DBS collected in May 2007 in the United States. PFOS and PFOA were detected in all DBS at concentrations in the low ng mL{sup -1} range. These data suggest that DBS may be a suitable matrix for assessing perinatal exposure to PFCs, but additional information related to sampling and specimen storage is needed to demonstrate the utility of these measures for assessing exposure.

  14. Structural Analysis of Fungal Cerebrosides

    Directory of Open Access Journals (Sweden)

    Eliana eBarreto-Bergter

    2011-12-01

    Full Text Available Of the ceramide monohexosides (CMHs, gluco- and galactosylceramides are the main neutral glycosphingolipids expressed in fungal cells. Their structural determination is greatly dependent on the use of mass spectrometric techniques, including fast atom bombardment-mass spectrometry (FAB-MS, electrospray ionization (ESI-MS, and energy collision-induced dissociation mass spectrometry (ESI-MS/CID-MS. Nuclear magnetic resonance (NMR has also been used successfully. Such a combination of techniques, combined with classical analytical separation, such as HPTLC and column chromatography, has led to the structural elucidation of a great number of fungal CMHs. The structure of fungal CMH is conserved among fungal species and consists of a glucose or galactose residue attached to a ceramide moiety containing 9-methyl-4,8-sphingadienine with an amidic linkage to hydroxylated fatty acids, most commonly having 16 or 18 carbon atoms and unsaturation between C-3 and C-4. Along with their unique structural characteristics, fungal CMHs have a peculiar subcellular distribution and striking biological properties. Fungal cerebrosides were also characterized as antigenic molecules directly or indirectly involved in cell growth or differentiation in Schizophyllum commune, Cryptococcus neoformans, Pseudallescheria boydii, Candida albicans, Aspergillus nidulans, A.fumigatus and Colletotrichum gloeosporioides. Besides classical techniques for cerebroside (CMH analysis, we now describe new approaches, combining conventional TLC and mass spectrometry, as well as emerging technologies for subcellular localization and distribution of glycosphingolipids by SIMS and imaging MALDI TOF .

  15. Electron Spectroscopy: Applications for Chemical Analysis

    Science.gov (United States)

    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.

  16. Droplet microfluidics in (bio) chemical analysis

    Czech Academy of Sciences Publication Activity Database

    Basova, E. Y.; Foret, František

    2015-01-01

    Roč. 140, č. 1 (2015), s. 22-38 ISSN 0003-2654 R&D Projects: GA ČR(CZ) GBP206/12/G014 Institutional support: RVO:68081715 Keywords : droplet chemistry * bio analysis * microfluidics * protein Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 4.033, year: 2015

  17. CHEMICAL ANALYSIS OF SOME NIGERIAN GYPSUM AND ...

    African Journals Online (AJOL)

    X-ray fluorescence analyzer (XRF) was employed in the analysis of some local and imported stocks of gypsum and limestone utilized by a leading cement manufacturing industry in Nigeria. In addition, the recycled dust standard reference samples were also analyzed along with the raw materials in question. The gypsum ...

  18. Chemical composition, antimicrobial activity, proximate analysis and ...

    African Journals Online (AJOL)

    Detarium senegalense JF Gmelin (Caesalpiniaceae), commonly known as tallow tree, is used traditionally for the treatment of bronchitis, pneumonia, internal complaints and skin diseases in Tropical Africa. The seed is used as a soup thickener in Eastern Nigeria. Analysis of the petroleum ether extract of the seeds with ...

  19. Chemical aspects of nuclear methods of analysis

    International Nuclear Information System (INIS)

    1985-01-01

    This final report includes papers which fall into three general areas: development of practical pre-analysis separation techniques, uranium/thorium separation from other elements for analytical and processing operations, and theory and mechanism of separation techniques. A separate abstract was prepared for each of the 9 papers

  20. Arrays in biological and chemical analysis

    DEFF Research Database (Denmark)

    Christensen, Claus Bo Vöge

    2002-01-01

    Recently a dramatic change has happened for biological and biochemical analysis. Originally developed as an academic massive parallel screening tool, industry has caught the idea as well of performing all kinds of assays in the new format of microarrays. From food manufacturers over water supply...

  1. Interaction of ammonium with birnessite: Evidence of a chemical and structural transformation in alkaline aqueous medium

    Science.gov (United States)

    Boumaiza, Hella; Coustel, Romain; Despas, Christelle; Ruby, Christian; Bergaoui, Latifa

    2018-02-01

    The ammonium cation interaction with Na-birnessite in aqueous alkaline medium was studied. Solution and solid analysis give evidence that birnessite is not only acting as a cationic exchanger toward NH4+. The surface analysis performed by XPS showed that N1s spectra are characterized by the existence of two different environments: one assignable to an interlayer NH4+ and the second to a chemisorbed N-species. Structural and chemical transformations were observed on birnessite with nitrogen mass balance deficit. The monitoring of NH4+, Na+, Mn2+, NO3- and NO2- and solid changes (average oxidation state of Mn, cation exchange capacity, solid nitrogen content and symmetry evolution identified by XRD and FTIR) indicate unambiguously that NH4+ reacts chemically with the birnessite.

  2. Theoretical study of relativistic effects in the electronic structure and chemical bonding of UF6

    International Nuclear Information System (INIS)

    Onoe, Jun; Takeuchi, Kazuo; Sekine, Rika; Nakamatsu, Hirohide; Mukoyama, Takeshi; Adachi, Hirohiko.

    1992-01-01

    We have performed the relativistic molecular orbital calculation for the ground state of UF 6 , using the discrete-variational Dirac-Slater method (DV-DS), in order to elucidate the relativistic effects in the electronic structure and chemical bonding. Compared with the electronic structure calculated by the non-relativistic Hartree-Fock-Slater (DV-X α )MO method, not only the direct relativistic effects (spin-orbit splitting etc), but also the indirect effect due to the change in screening core potential charge are shown to be important in the MO level structure. From the U-F bond overlap population analysis, we found that the U-F bond formation can be explained only by the DV-DS, not by the DV-X α . The calculated electronic structure in valence energy region (-20-OeV) and excitation energies in UV region are in agreement with experiments. (author)

  3. Spectroscopic evidence for the chemical structure of algal kerogens

    Energy Technology Data Exchange (ETDEWEB)

    Premovic, P.I.; Stojkovic, S.R.; Pugmire, R.J.; Woolfenden, W.R.; Rosenberger, H.; Scheler, G.

    1986-01-01

    Two Permo-Carboniferous aliginites (one sample is from Torbane Hill in Scotland and the other is from South Africa) have been examined by high-resolution /sup 13/C nuclear magnetic resonance employing the techniques of magic angle spinning and cross polarization. This examination has shown that these algal kerogens have predominantly aliphatic-type structure with a relatively high proportion of polymethylene chains and concomitant low total aromatic content. The aliphatic nature of alginite is further confirmed by both /sup 1/H nuclear magnetic resonance spectroscopy employing the magic angle spinning technique as well as Fourier transform infrared analysis. This work and other organic geochemical studies suggest that algal geologic materials tend to preserve their basic aliphatic structure after burial despite relatively extensive diagenetic evolution under mild/moderate geological conditions. This interpretation is of much interest in connection with the problems of the origin and nature of Precambrian life. 32 refs., 3 figs.

  4. Chemical analysis of rare earth elements

    International Nuclear Information System (INIS)

    Tsukahara, Ryoichi; Sakoh, Takefumi; Nagai, Iwao

    1994-01-01

    Recently attention has been paid to ICP-AES or ICP-MS, and the reports on the analysis of rare earth elements by utilizing these methods continue to increase. These reports have become to take about 30% of the reports on rare earth analysis, and this is because these methods are highly sensitive to rare earth elements, and also these methods have spread widely. In ICP-AES and ICP-MS, mostly solution samples are measured, therefore, solids must be made into solution. At the time of quantitatively determining the rare earth elements of low concentration, separation and concentration are necessary. Referring to the literatures reported partially in 1990 and from 1991 to 1993, the progress of ICP-AES and ICP-MS is reported. Rare earth oxides and the alloys containing rare earth elements are easily decomposed with acids, but the decomposition of rocks is difficult, and its method is discussed. The separation of the rare earth elements from others in geochemical samples, cation exchange process is frequently utilized. Also solvent extraction process has been studied. For the separation of rare earth elements mutually, chromatography is used. The spectral interference in spectral analysis was studied. The comparison of these methods with other methods is reported. (K.I)

  5. Chemical structures of an n-butanol counterflow flame

    Energy Technology Data Exchange (ETDEWEB)

    Sarathy, S.M.; Thomson, M.J. [Toronto Univ., ON (Canada). Dept. of Mechanical and Industrial Engineering

    2007-07-01

    N-butanol, also known as biobutanol, is an attractive alternative biofuel that can replace gasoline in transportation applications. Biobutanol can be produced via the fermentation of sugars, starches, and lignocellulose obtained from agricultural feedstocks. Although biobutanol offers several advantages over ethanol, its detailed combustion characteristics are not well known. In order to determine the effect of fuel structure on combustion products, this paper presented the results of a study that examined the emission and temperature profiles of an n-butanol counterflow flame. The paper presented the experimental data and discussed the potential reaction mechanisms that rationalized the observed species profiles. It was found that significant quantities of acetylene, acetaldehyde, ethane, and propene were measured in the n-butanol flame and that the reaction pathways leading to the formation of these compounds were yet to be identified. In addition, significant concentrations of formaldehyde and acetaldehyde were found. Results will be utilized to validate a detailed chemical kinetic model for n-butanol combustion. 13 refs., 3 figs.

  6. Ab initio studies of equations of state and chemical reactions of reactive structural materials

    Science.gov (United States)

    Zaharieva, Roussislava

    The motivations for the research issues addressed in this thesis are based on the needs of the aerospace structural analysis and the design community. The specific focus is related to the characterization and shock induced chemical reactions of multi-functional structural-energetic materials that are also known as the reactive structural materials and their reaction capabilities. Usually motivation for selection of aerospace structural materials is to realize required strength characteristics and favorable strength to weight ratios. The term strength implies resistance to loads experienced during the service life of the structure, including resistance to fatigue loads, corrosion and other extreme conditions. Thus, basically the structural materials are single function materials that resist loads experienced during the service life of the structure. However, it is desirable to select materials that are capable of offering more than one basic function of strength. Very often, the second function is the capability to provide functions of sensing and actuation. In this thesis, the second function is different. The second function is the energetic characteristics. Thus, the choice of dual functions of the material are the structural characteristics and energetic characteristics. These materials are also known by other names such as the reactive material structures or dual functional structural energetic materials. Specifically the selected reactive materials include mixtures of selected metals and metal oxides that are also known as thermite mixtures, reacting intermetallic combinations and oxidizing materials. There are several techniques that are available to synthesize these structural energetic materials or reactive material structures and new synthesis techniques constitute an open research area. The focus of this thesis, however, is the characterization of chemical reactions of reactive material structures that involve two or more solids (or condensed matter). The

  7. Three-dimensional chemical structure of the INEL aquifer system near the Idaho Chemical Processing Plant

    International Nuclear Information System (INIS)

    McCurry, M.; Estes, M.; Fromm, J.; Welhan, J.; Barrash, W.

    1994-01-01

    Sampling and analysis from the Snake River Plain aquifer using a stainless-steel and teflon constructed straddle-packer system has established detailed vertical profiles of aquifer chemistry from three wells near a major source of low-level waste injection at the Idaho Chemical Processing Plant. Multiple intervals, varying from 4.6 to 6.1 m in length, were sampled between the water table (140.5 mbls - meters below land surface), and approximately 200 mbls to obtain a wide spectrum of metals, anions, radiological and organic components analyses. Measurements were also made at the well sites of important transient parameters (T, Eh, Fe 3+ , Fe 2+ , DO and SC). The principal purpose of this ongoing work is to improve our understanding of the third (i.e. vertical) dimension of aquifer chemistry at the INEL as a basis for critically evaluating site-wide monitoring procedures, and, ultimately, for improving fate and transport models for aquifer contaminants within basalt-hosted aquifers. Chemical and radiological data indicates that substantial systematic vertical and lateral variations occur in the aquifer hydrochemistry - in particular for conservative radiological nuclide concentrations. Radiological data define a three-layered zonation. Ground water within upper and lower zones contain up to 10 times higher concentrations of H-3 and I-129 than in the middle zone. Sr-90 activity is decoupled from H-3 and I-129-relatively high activity was detected within the upper zone nearest the ICPP, but activities elsewhere are very low. 27 refs., 4 figs., 1 tab

  8. [Automation of chemical analysis in enology].

    Science.gov (United States)

    Dubernet, M

    1978-01-01

    Automatic dosages took place a short time ago in oenology laboratories. First researchs about automation of usual manual analysis have been completed by I.N.R.A. Station of Dijon during 1969--1972 years. Then, other researchs were made and in 1974 the first automatic analyser appeared in application laboratories. In all cases continuous flow method was used. First dosages which has been carried out are volatic acidity, residual sugars, total SO2. The rate of work is 30 samples an hour. Then, an original way for free SO2 was suggested. At present, about a dozen of laboratories in France use these dosages. The ethanol dosage automation, very important in oenology, is very difficult to carry out. A new method using a thermometric analyzer is tested. Research about many dosages as tartaric, malic, lactic acids, glucose, fructose, glycérol, have been performed especially by I.N.R.A. Station in Narbonne. But these dosages are not current and at present no laboratory apply them. Now, equipments price and redemption, change of tradionnal dosages for automatical methods and the level of knowledge required for operators are well known. The reproducibility and the accuracy of the continuous flow automatic dosages allow, for enough important laboratories, to make an increasing number of analysis necessary for wine quality control.

  9. Dynamic analysis of embedded structures

    International Nuclear Information System (INIS)

    Kausel, E.; Whitman, R.V.; Morray, J.P.

    1977-01-01

    The paper presents simplified rules to account for embeddment and soil layering in the soil-structure interaction problem, to be used in dynamic analysis. The relationship between the spring method, and a direct solution (in which both soil and structure are modeled with finite elements and linear members) is first presented. It is shown that for consistency of the results with the two solution methods the spring method should be performed in the following three steps: 1. Determination of the motion of the massless foundation (having the same shape as the actual one) when subjected to the same input motion as the direct solution. 2. Determination of the frequency dependent subgrade stiffness for the relevant degrees of freedom. 3. Computations of the response of the real structure supported on frequency dependent soil springs and subjected at the base of these springs to the motion computed in step 1. The first two steps require, in general, finite element methods, which would make the procedure not attractive. It is shown in the paper, however, that excellent approximations can be obtained, on the basis of 1-dimensional wave propagation theory for the solution of step 1, and correction factors modifying for embeddment the corresponding springs of a surface footing on a layered stratum, for the solution of step 2. (Auth.)

  10. Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions

    Directory of Open Access Journals (Sweden)

    Mihai V. Putz

    2016-07-01

    Full Text Available Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding and quantitative (for predicting mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD as the revived precursor for comparative molecular field analyses (CoMFA and comparative molecular similarity indices analysis (CoMSIA; all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy-methyl]-6-(phenylthiothymine congeners’ (HEPT ligands antiviral activity against Human Immunodeficiency Virus of first type (HIV-1 and new pharmacophores in treating severe genetic disorders (like depression and psychosis, respectively, all involving 3D pharmacophore interactions.

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

    Science.gov (United States)

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

    2012-01-01

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

  12. Chemical kinetic functional sensitivity analysis: Elementary sensitivities

    International Nuclear Information System (INIS)

    Demiralp, M.; Rabitz, H.

    1981-01-01

    Sensitivity analysis is considered for kinetics problems defined in the space--time domain. This extends an earlier temporal Green's function method to handle calculations of elementary functional sensitivities deltau/sub i//deltaα/sub j/ where u/sub i/ is the ith species concentration and α/sub j/ is the jth system parameter. The system parameters include rate constants, diffusion coefficients, initial conditions, boundary conditions, or any other well-defined variables in the kinetic equations. These parameters are generally considered to be functions of position and/or time. Derivation of the governing equations for the sensitivities and the Green's funciton are presented. The physical interpretation of the Green's function and sensitivities is given along with a discussion of the relation of this work to earlier research

  13. Building Structural Complexity in Semiconductor Nanocrystals through Chemical Transformations

    Energy Technology Data Exchange (ETDEWEB)

    Sadtler, Bryce F [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2009-05-01

    Methods are presented for synthesizing nanocrystal heterostructures comprised of two semiconductor materials epitaxially attached within individual nanostructures. The chemical transformation of cation exchange, where the cations within the lattice of an ionic nanocrystal are replaced with a different metal ion species, is used to alter the chemical composition at specific regions ofa nanocrystal. Partial cation exchange was performed in cadmium sulfide (CdS) nanorods of well-defined size and shape to examine the spatial organization of materials within the resulting nanocrystal heterostructures. The selectivity for cation exchange to take place at different facets of the nanocrystal plays an important role in determining the resulting morphology of the binary heterostructure. The exchange of copper (I) (Cu+) cations in CdS nanorods occurs preferentially at the ends of the nanorods. Theoretical modeling of epitaxial attachments between different facets of CdS and Cu2S indicate that the selectivity for cation exchange at the ends of the nanorods is a result of the low formation energy of the interfaces produced. During silver (I) (Ag+) cation exchange in CdS nanorods, non-selective nucleation of silver sulfide (Ag2S), followed by partial phase segregation leads to significant changes in the spatial arrangement of CdS and Ag2S regions at the exchange reaction proceeds through the nanocrystal. A well-ordered striped pattern of alternating CdS and Ag2S segments is found at intermediate fractions of exchange. The forces mediating this spontaneous process are a combination of Ostwald ripening to reduce the interfacial area along with a strain-induced repulsive interaction between Ag2S segments. To elucidate why Cu+ and Ag+ cation exchange with CdS nanorods produce different morphologies, models for epitaxial attachments between various facets of CdS with Cu2S or

  14. Handbook of Basic Tables for Chemical Analysis. Final report

    International Nuclear Information System (INIS)

    Bruno, T.J.; Svoronos, P.D.N.

    1988-04-01

    This work began as a slim booklet prepared by one of the authors (TJB) to accompany a course on chemical instrumentation presented at the National Bureau of Standards, Boulder Laboratories. The booklet contained tables on chromatography, spectroscopy, and chemical (wet) methods, and was intended to provide the students with enough basic data to design their own analytical methods and procedures. Shortly thereafter, with the co-authorship of Prof. Paris D. N. Svoronos, it was expanded into a more-extensive compilation entitled Basic Tables for Chemical Analysis, published as National Bureau of Standards Technical Note 1096. That work has now been expanded and updated into the present body of tables. Although there have been considerable changes since the first version of these tables, the aim has remained essentially the same. The authors have tried to provide a single source of information for those practicing scientists and research students who must use various aspects of chemical analysis in their work. In this respect, it is geared less toward the researcher in analytical chemistry than to those practitioners in other chemical disciplines who must have routine use of chemical analysis

  15. Analysis of molecular structure, spectroscopic properties (FT-IR, micro-Raman and UV-vis) and quantum chemical calculations of free and ligand 2-thiopheneglyoxylic acid in metal halides (Cd, Co, Cu, Ni and Zn).

    Science.gov (United States)

    Gökce, Halil; Bahçeli, Semiha

    2013-12-01

    In this study, molecular geometries, experimental vibrational wavenumbers, electronic properties and quantum chemical calculations of 2-thiopheneglyoxylic acid molecule, (C6H4O3S), and its metal halides (Cd, Co, Cu, Ni and Zn) which are used as pharmacologic agents have been investigated experimentally by FT-IR, micro-Raman and UV-visible spectroscopies and elemental analysis. Meanwhile the vibrational calculations were verified by DFT/B3LYP method with 6-311++G(d,p) and LANL2DZ basis sets in the ground state, for free TPGA molecule and its metal halide complexes, respectively, for the first time. The calculated fundamental vibrational frequencies for the title compounds are in a good agreement with the experimental data. Copyright © 2013 Elsevier B.V. All rights reserved.

  16. Chemical Structure Identification in Metabolomics: Computational Modeling of Experimental Features

    Directory of Open Access Journals (Sweden)

    Lochana C Menikarachchi

    2013-02-01

    Full Text Available The identification of compounds in complex mixtures remains challenging despite recent advances in analytical techniques. At present, no single method can detect and quantify the vast array of compounds that might be of potential interest in metabolomics studies. High performance liquid chromatography/mass spectrometry (HPLC/MS is often considered the analytical method of choice for analysis of biofluids. The positive identification of an unknown involves matching at least two orthogonal HPLC/MS measurements (exact mass, retention index, drift time etc. against an authentic standard. However, due to the limited availability of authentic standards, an alternative approach involves matching known and measured features of the unknown compound with computationally predicted features for a set of candidate compounds downloaded from a chemical database. Computationally predicted features include retention index, ECOM50 (energy required to decompose 50% of a selected precursor ion in a collision induced dissociation cell, drift time, whether the unknown compound is biological or synthetic and a collision induced dissociation (CID spectrum. Computational predictions are used to filter the initial “bin” of candidate compounds. The final output is a ranked list of candidates that best match the known and measured features. In this mini review, we discuss cheminformatics methods underlying this database search-filter identification approach.

  17. Development of chemical analysis techniques: pt. 3

    International Nuclear Information System (INIS)

    Kim, K.J.; Chi, K.Y.; Choi, G.C.

    1981-01-01

    For the purpose of determining trace rare earths a spectrofluorimetric method has been studied. Except Ce and Tb, the fluorescence intensities are not enough to allow satisfactory analysis. Complexing agents such as tungstate and hexafluoroacetylacetone should be employed to increase fluorescence intensities. As a preliminary experiment for the separation of individual rare earth element and uranium, the distribution coefficient, % S here, are obtained on the Dowex 50 W against HCl concentration by a batch method. These % S data are utilized to obtain elution curves. The % S data showed a minimum at around 4 M HCl. To understand this previously known phenomenon the adsorption of Cl - on Dowex 50 W is examined as a function of HCl concentration and found to be decreasing while % S of rare earths increasing. It is interpreted that Cl - and rare earth ions are moved into the resin phase separately and that the charge and the charge densities of these ions are responsible for the different % S curves. Dehydration appears to play an important role in the upturn of the % S curves at higher HCl concentrations

  18. Soil Retaining Structures : Development of models for structural analysis

    NARCIS (Netherlands)

    Bakker, K.J.

    2000-01-01

    The topic of this thesis is the development of models for the structural analysis of soil retaining structures. The soil retaining structures being looked at are; block revetments, flexible retaining walls and bored tunnels in soft soil. Within this context typical structural behavior of these

  19. Sensitivity Analysis of Viscoelastic Structures

    Directory of Open Access Journals (Sweden)

    A.M.G. de Lima

    2006-01-01

    Full Text Available In the context of control of sound and vibration of mechanical systems, the use of viscoelastic materials has been regarded as a convenient strategy in many types of industrial applications. Numerical models based on finite element discretization have been frequently used in the analysis and design of complex structural systems incorporating viscoelastic materials. Such models must account for the typical dependence of the viscoelastic characteristics on operational and environmental parameters, such as frequency and temperature. In many applications, including optimal design and model updating, sensitivity analysis based on numerical models is a very usefull tool. In this paper, the formulation of first-order sensitivity analysis of complex frequency response functions is developed for plates treated with passive constraining damping layers, considering geometrical characteristics, such as the thicknesses of the multi-layer components, as design variables. Also, the sensitivity of the frequency response functions with respect to temperature is introduced. As an example, response derivatives are calculated for a three-layer sandwich plate and the results obtained are compared with first-order finite-difference approximations.

  20. Protein structure refinement using a quantum mechanics-based chemical shielding predictor.

    Science.gov (United States)

    Bratholm, Lars A; Jensen, Jan H

    2017-03-01

    The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ , 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1-0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural

  1. Structural, optical and electrical properties of chemically deposited ...

    Indian Academy of Sciences (India)

    Thin Films Volume 29 Issue 5 October 2006 pp 529-534 ... Copper indium diselenide; thin films; chemical bath deposition; non-stoichiometry. Abstract. Thin films of copper indium diselenide (CIS) were prepared by chemical bath deposition technique onto glass substrate at temperature, 60°C. The studies on composition, ...

  2. Chemical characterization of pigment gallstones using 13C nuclear magnetic resonance analysis

    International Nuclear Information System (INIS)

    Woolfenden, W.R.; Grant, D.M.; Straight, R.C.; Englert, E. Jr.

    1982-01-01

    The unique ability of Carbon-13 nuclear magnetic resonance analysis with cross polarization/magic angle spinning techniques to investigate chemical structures of solids is used to probe the chemical characteristics of several gallstone types. New pulse program techniques are used to distinguish various carbon atoms in studying the polymeric nature of the black bilirubinoid pigment of pigment gallstones. Evidence for the involvement of the carboxyl group and noninvolvement of vinyl groups of bilirubinoids in the polymeric bond formation is presented. Conjugated bilirubin structures are found to be present in some solid residues from pigment stones extracted with acidic methanol/chloroform

  3. Structural and chemical derivatization of graphene for electronics and sensing

    Science.gov (United States)

    Mohanty, Nihar Ranjan

    Graphene - a single atom thick two dimensional sheet of sp 2 bonded carbon atoms arranged in a honeycomb lattice - has shown great promise for both fundamental research & applications because of its unique electrical, optical, thermal, mechanical and chemical properties. Derivatization of graphene unlocks a plethora of novel properties unavailable to their pristine parent "graphene". In this dissertation we have synthesized various structural and chemical derivatives of graphene; characterized them in detail; and leveraged their exotic properties for diverse applications. We have synthesized protein/DNA/ethylenediamine functionalized derivatives of graphene via a HATU catalyzed amide reaction of primary-amine-containing moieties with graphene oxide (GO) -- an oxyfunctional graphene derivative. In contrast to non-specificity of graphene, this functionalization of GO has enabled highly specific interactions with analytes. Devices fabricated from the protein (concanavalin -- A) and DNA functionalized graphene derivatives were demonstrated to enable label-free, specific detection of bacteria and DNA molecules, respectively, with single quanta sensitivity. Room temperature electrical characterization of the sensors showed a generation of ˜ 1400 charge carriers for single bacterium attachment and an increase of 5.6 X 1012 charge carriers / cm2 for attachment of a single complementary strand of DNA. This work has shown for the first time the viability of graphene for bio-electronics and sensing at single quanta level. Taking the bio-interfacing of graphene to the next level, we demonstrate the instantaneous swaddling of a single live bacterium (Bacillus subtilis ) with several hundred sq. micron (˜ 600 mum2) areal protein-functionalized graphene sheets. The atomic impermeability and high yield strength of graphene resulted in hermetic compartmentalization of bacteria. This enabled preservation of the dimensional and topological characteristics of the bacterium against

  4. YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Matar, S.F., E-mail: matar@icmcb-bordeaux.cnrs.fr [CNRS, Universite de Bordeaux, ICMCB, 87 avenue du Docteur Albert Schweitzer, F-33608 Pessac (France); Nakhl, M. [Universite Libanaise, Laboratoire de Chimie-Physique des Materiaux LCPM, Fanar (Lebanon); Al Alam, A.F.; Ouaini, N. [Universite Saint-Esprit de Kaslik, Faculte des Sciences et de Genie Informatique, Jounieh (Lebanon); Chevalier, B. [CNRS, Universite de Bordeaux, ICMCB, 87 avenue du Docteur Albert Schweitzer, F-33608 Pessac (France)

    2010-11-25

    Graphical abstract: Base centered orthorhombic YNiH{sub X} structure. For x = 3, only H1 and H2 are present. Highest hydrogen content YNiH{sub 4} is obtained when H3 are added. - Abstract: Within density functional theory, establishing the equations of states of YNi in two different controversial structures in the literature, leads to determine the orthorhombic FeB-type as the ground state one with small energy difference. For YNiH{sub 3} and YNiH{sub 4} hydrides crystallizing in the orthorhombic CrB-type structure the geometry optimization and the ab initio determination of the H atomic positions show that the stability of hydrogen decreases from the tri- to the tetra- hydride. New states brought by hydrogen within the valence band lead to its broadening and to enhanced localization of metal density of states. The chemical bonding analysis shows a preferential Ni-H bonding versus Y-H.

  5. Soil microcosm for testing the effects of chemical pollutants on soil fauna communities and trophic structure

    Energy Technology Data Exchange (ETDEWEB)

    Parmelee, R.W. (Ohio State Univ., Columbus, OH (United States). Dept. of Entomology); Wentsel, R.S.; Phillips, C.T.; Checkai, R.T. (Army CRDEC, Aberdeen Proving Ground, MD (United States)); Simini, M. (Geo-Centers, Inc., Aberdeen Proving Ground, MD (United States))

    1993-08-01

    A microcosm technique is presented that uses community and trophic-level analysis of soil nematodes and microarthropods to determine the effects of chemicals on soil systems. Forest soil was treated with either copper, p-nitrophenol, or trinitrotoluene. Nematodes were sorted into bacterivore, fungivore, herbivore, and omnivore-predator trophic groups, and a hatchling category. Microarthropods were sorted to the acarine suborders Prostigmata, Mesostigmata, and Oribatida; the insectan order Collembola; and a miscellaneous group. Omnivore-predator nematodes and meso-stigmatid and oribatid mites were the groups most sensitive to copper and were significantly reduced at levels as low as 100 [mu]g g[sup [minus]1] copper. Total nematode and microarthropod numbers declined above 200 [mu]g g[sup [minus]1] copper. Trophic structure analysis suggested that high sensitivity of nematode predators to intermediate levels of copper reduced predation on herbivore nematodes and resulted in greater numbers of nematodes compared to controls. p-Nitrophenol was very toxic to the nematode community, and all trophic groups were significantly reduced above 20 [mu]g g[sup [minus]1]. However, there was no effect of p-nitrophenol on microarthropods. Trinitrotoluene had no significant negative effect on total abundance of either groups of soil fauna, but oribatids were significantly reduced at 200 [mu]g g[sup [minus]1]. The results demonstrated that soil nematodes and microarthropods were sensitive indicators of environmental contaminants and that trophic-structure and community analysis has the potential to detect more subtle indirect effects of chemicals on soil food-web structure. The authors conclude that microcosms with field communities of soil microfauna offer high resolution of the ecotoxicological effects of chemicals in complex soil systems.

  6. Large coil test structural analysis

    International Nuclear Information System (INIS)

    Clinard, J.A.; Hammonds, C.J.

    1986-01-01

    The International Fusion Superconducting Magnet Test Facility (IFSMTF) at Oak Ridge National Laboratory (ORNL) is being utilized for testing of 2.5 x 3.5-m bore superconducting 8-T magnets produced by four international agencies (U.S., Euratom, Japan, and Switzerland). The definitive tests in the design configuration, six coils arranged in a compact torus, will begin in late 1985. Partial-array tests involving one US coil and the Japanese coil were completed in the fall of 1984. This presentation describes structural analysis using NASTRAN, with symmetry and superelement techniques, to predict the IFSMTF test stand and coil responses to various combinations of in-plane and out-of-plane loading conditions for both the partial-array and six-coil test configurations. Comparison to partial-array displacement and strain measurements are presented and discussed. Six-coil results and their utilization for determining safe levels of operation of the system are likewise discussed

  7. Uncovering the Origin of Divergence in the CsM(CrO4)2(M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis.

    Science.gov (United States)

    Galley, Shane S; Arico, Alexandra A; Lee, Tsung-Han; Deng, Xiaoyu; Yao, Yong-Xin; Sperling, Joseph M; Proust, Vanessa; Storbeck, Julia S; Dobrosavljevic, Vladimir; Neu, Jennifer N; Siegrist, Theo; Baumbach, Ryan E; Albrecht-Schmitt, Thomas E; Kaltsoyannis, Nikolas; Lanatà, Nicola

    2018-02-07

    A series of f-block chromates, CsM(CrO 4 ) 2 (M = La, Pr, Nd, Sm, Eu; Am), were prepared revealing notable differences between the Am III derivatives and their lanthanide analogs. While all compounds form similar layered structures, the americium compound exhibits polymorphism and adopts both a structure isomorphous with the early lanthanides as well as one that possesses lower symmetry. Both polymorphs are dark red and possess band gaps that are smaller than the Ln III compounds. In order to probe the origin of these differences, the electronic structure of α-CsSm(CrO 4 ) 2 , α-CsEu(CrO 4 ) 2 , and α-CsAm(CrO 4 ) 2 were studied using both a molecular cluster approach featuring hybrid density functional theory and QTAIM analysis and by the periodic LDA+GA and LDA+DMFT methods. Notably, the covalent contributions to bonding by the f orbitals were found to be more than twice as large in the Am III chromate than in the Sm III and Eu III compounds, and even larger in magnitude than the Am-5f spin-orbit splitting in this system. Our analysis indicates also that the Am-O covalency in α-CsAm(CrO 4 ) 2 is driven by the degeneracy of the 5f and 2p orbitals, and not by orbital overlap.

  8. Optimization of chemical structure of Schottky-type selection diode for crossbar resistive memory.

    Science.gov (United States)

    Kim, Gun Hwan; Lee, Jong Ho; Jeon, Woojin; Song, Seul Ji; Seok, Jun Yeong; Yoon, Jung Ho; Yoon, Kyung Jean; Park, Tae Joo; Hwang, Cheol Seong

    2012-10-24

    The electrical performances of Pt/TiO(2)/Ti/Pt stacked Schottky-type diode (SD) was systematically examined, and this performance is dependent on the chemical structures of the each layer and their interfaces. The Ti layers containing a tolerable amount of oxygen showed metallic electrical conduction characteristics, which was confirmed by sheet resistance measurement with elevating the temperature, transmission line measurement (TLM), and Auger electron spectroscopy (AES) analysis. However, the chemical structure of SD stack and resulting electrical properties were crucially affected by the dissolved oxygen concentration in the Ti layers. The lower oxidation potential of the Ti layer with initially higher oxygen concentration suppressed the oxygen deficiency of the overlying TiO(2) layer induced by consumption of the oxygen from TiO(2) layer. This structure results in the lower reverse current of SDs without significant degradation of forward-state current. Conductive atomic force microscopy (CAFM) analysis showed the current conduction through the local conduction paths in the presented SDs, which guarantees a sufficient forward-current density as a selection device for highly integrated crossbar array resistive memory.

  9. SARConnect: A Tool to Interrogate the Connectivity Between Proteins, Chemical Structures and Activity Data.

    Science.gov (United States)

    Eriksson, Mats; Nilsson, Ingemar; Kogej, Thierry; Southan, Christopher; Johansson, Martin; Tyrchan, Christian; Muresan, Sorel; Blomberg, Niklas; Bjäreland, Marcus

    2012-08-01

    The access and use of large-scale structure-activity relationships (SAR) is increasing as the range of targets and availability of bioactive compound-to-protein mappings expands. However, effective exploitation requires merging and normalisation of activity data, mappings to target classifications as well as visual display of chemical structure relationships. This work describes the development of the application "SARConnect" to address these issues. We discuss options for delivery and analysis of large-scale SAR data together with a set of use-cases to illustrate the design choices and utility. The main activity sources of ChEMBL,1 GOSTAR2 and AstraZeneca's internal system IBIS, had already been integrated in Chemistry Connect.3 For target relationships we selected human UniProtKB/Swiss-Prot4 as our primary source of a heuristic target classification. Similarly, to explore chemical relationships we combined several methods for framework and scaffold analysis into a unified, hierarchical classification where ease of navigation was the primary goal. An application was built on TIBCO Spotfire to retrieve data for visual display. Consequently, users can explore relationships between target, activity and structure across internal, external and commercial sources that encompass approximately 3 million compounds, 2000 human proteins and 10 million activity values. Examples showing the utility of the application are given.

  10. Integrating Epistemological Perspectives on Chemistry in Chemical Education: The Cases of Concept Duality, Chemical Language, and Structural Explanations

    Science.gov (United States)

    Kaya, Ebru; Erduran, Sibel

    2013-07-01

    In this paper, we trace the work of some philosophers of chemistry to draw some implications for the improvement of chemical education. We examine some key features of chemical knowledge, and how these features are relevant for school chemistry teaching and learning. In particular, we examine Laszlo's ( Foundations of Chemistry 1:225-238, 1999) notion of concept duality, Jacob's ( HYLE-International Journal for Philosophy of Chemistry 7:31-50, 2001) descriptions of chemical language and Goodwin's ( Foundations of Chemistry 10:117-127, 2008) explication of structural explanations in organic chemistry to highlight the particular ways in which chemical knowledge is structured. We use examples of textbooks and curricula to illustrate that even though the mentioned aspects of are relevant to and are covered in educational contexts, the philosophical dimensions of this coverage is absent in textbooks and curricula. The emphasis in the use of these features of chemical knowledge seems to be more on the conceptual definitions rather than on their "epistemological nature". We argue that chemical education will be improved through the inclusion of the philosophical perspectives in chemistry teaching and learning by highlighting the specific ways in which chemical knowledge functions.

  11. Robustness Analysis of Kinetic Structures

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Sørensen, John Dalsgaard

    2009-01-01

    The present paper considers robustness of kinetic structures. Robustness of structures has obtained a renewed interest due to a much more frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure. Especially for these types of structural syst...... systems, it is of interest to investigate how robust the structures are, or what happens if a structural element is added to or removed from the original structure. The present paper discusses this issue for kinetic structures in architecture.......The present paper considers robustness of kinetic structures. Robustness of structures has obtained a renewed interest due to a much more frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure. Especially for these types of structural...

  12. Structuring of DLC:Ag nanocomposite thin films employing plasma chemical etching and ion sputtering

    Science.gov (United States)

    Tamulevičius, Tomas; Tamulevičienė, Asta; Virganavičius, Dainius; Vasiliauskas, Andrius; Kopustinskas, Vitoldas; Meškinis, Šarūnas; Tamulevičius, Sigitas

    2014-12-01

    We analyze structuring effects of diamond like carbon based silver nanocomposite (DLC:Ag) thin films by CF4/O2 plasma chemical etching and Ar+ sputtering. DLC:Ag films were deposited employing unbalanced reactive magnetron sputtering of silver target with Ar+ in C2H2 gas atmosphere. Films with different silver content (0.6-12.9 at.%) were analyzed. The films (as deposited and exposed to plasma chemical etching) were characterized employing scanning electron microscopy and energy dispersive X-ray analysis (SEM/EDS), optical microscopy, ultraviolet-visible light (UV-VIS) spectroscopy and Fourier transform infrared (FTIR) spectroscopy. After deposition, the films were plasma chemically etched in CF4/O2 mixture plasma for 2-6 min. It is shown that optical properties of thin films and silver nano particle size distribution can be tailored during deposition changing the magnetron current and C2H2/Ar ratio or during following plasma chemical etching. The plasma etching enabled to reveal the silver filler particle size distribution and to control silver content on the surface that was found to be dependent on Ostwald ripening process of silver nano-clusters. Employing contact lithography and 4 μm period mask in photoresist or aluminum the films were patterned employing CF4/O2 mixture plasma chemical etching, direct Ar+ sputtering or combined etching processes. It is shown that different processing recipes result in different final grating structures. Selective carbon etching in CF4/O2 gas mixture with photoresist mask revealed micrometer range lines of silver nanoparticles, while Ar+ sputtering and combined processing employing aluminum mask resulted in nanocomposite material (DLC:Ag) micropatterns.

  13. ANALYSIS OF SAMPLES FROM TANK 5F CHEMICAL CLEANING

    Energy Technology Data Exchange (ETDEWEB)

    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

  14. Synchronization of chemical noise-sustained structures in asymmetrically coupled differential-flow reactors.

    Science.gov (United States)

    Izús, Gonzalo G; Sánchez, Alejandro D

    2013-12-01

    The differential-flow-induced chemical instability is investigated in the context of two coupled reactors with cubic autocatalytic kinetics (the Gray-Scott model). Previous results for master-slave arrangement [Izús, Deza, and Sánchez, J. Chem. Phys. 132, 234112 (2010)] are extended in this study to include bidirectional coupling between reactions. Numerical simulations in the convectively unstable regime show that synchronized noise-sustained structures are developed in both reactors due to the selective amplification of noise. A theoretical analysis shows that the nature of the synchronization and the stability of the synchronized manifold are related with the properties of the critical modes.

  15. Chemical structure and pharmacological (curarizing) properties of various indole alkaloids extracted from an African Strychnos.

    Science.gov (United States)

    Angenot, L; Dubois, M; Ginion, C; van Dorsser, W; Dresse, A

    1975-06-01

    The chemical separation and identification of ten alkaloids extracted from the roots of Strychnos usambarensis are described. The elucidation of their structure by means of elementary analysis, I. R., U.V, and mass spectrometry allows their classification into bistertiary amines, hybrid and bisquaternary ammonium derivatives. This classification is reflected in the pharmacological properties. One of the tertiary amine alkaloids (usambarensine) presents atopine-like and spasmolytic activities while the bisquaternary ammonium compounds (dihydrotoxiferine, calebassine, C-curarine and afrocurarine) are competitive neuromuscular blocking agents.

  16. Structure and chemical characteristics of natural mineral deposit Terbunskaya (Lipetsk region, Russia)

    Energy Technology Data Exchange (ETDEWEB)

    Motyleva, S., E-mail: motyleva-svetlana@mail.ru; Mertvishcheva, M. [All-Russian Horticular Institute for Breeding, Agrotechnology and Nursery Russian Academy of Agricultural Sciences, Moskow (Russian Federation); Shchuchka, R.; Gulidova, V. [Yelets state university named after I. A. Bunin, Yelets (Russian Federation)

    2015-07-22

    New knowledge about the mineralogical features Terbunsky mineral. Investigated 5 fractions isolated from the incision (2-2,5 m). Terbunskaya deposit belongs to minerals Santonian age. Scanning electron microscopy and energy dispersive analysis of fractions isolated studied in detail. In the coarse fractions found ancient organic remains of algae and micro-organisms that have been sedimented together with the mineral component during geological periods. The share of organic inclusions does not exceed 1.5%. Chemical composition confirms the presence of silicon and carbonate organisms. Advantageously proportion of minerals having a layered structure with a plurality of micro and nano pore size 600 - 80-nm and an average chemical composition (wt%): Na (0,64), Mg (0,54), Al (13.48), Si (27 57), K (2.39) Ca (0.75)

  17. Protein structure refinement using a quantum mechanics-based chemical shielding predictor

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen; Jensen, Jan Halborg

    2017-01-01

    The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor...... of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic...... geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers...

  18. Spectral identity mapping for enhanced chemical image analysis

    Science.gov (United States)

    Turner, John F., II

    2005-03-01

    Advances in spectral imaging instrumentation during the last two decades has lead to higher image fidelity, tighter spatial resolution, narrower spectral resolution, and improved signal to noise ratios. An important sub-classification of spectral imaging is chemical imaging, in which the sought-after information from the sample is its chemical composition. Consequently, chemical imaging can be thought of as a two-step process, spectral image acquisition and the subsequent processing of the spectral image data to generate chemically relevant image contrast. While chemical imaging systems that provide turnkey data acquisition are increasingly widespread, better strategies to analyze the vast datasets they produce are needed. The Generation of chemically relevant image contrast from spectral image data requires multivariate processing algorithms that can categorize spectra according to shape. Conventional chemometric techniques like inverse least squares, classical least squares, multiple linear regression, principle component regression, and multivariate curve resolution are effective for predicting the chemical composition of samples having known constituents, but are less effective when a priori information about the sample is unavailable. To address these problems, we have developed a fully automated non-parametric technique called spectral identity mapping (SIMS) that reduces the dependence of spectral image analysis on training datasets. The qualitative SIMS method provides enhanced spectral shape specificity and improved chemical image contrast. We present SIMS results of infrared spectral image data acquired from polymer coated paper substrates used in the manufacture of pressure sensitive adhesive tapes. In addition, we compare the SIMS results to results from spectral angle mapping (SAM) and cosine correlation analysis (CCA), two closely related techniques.

  19. Quantum chemical studies on structural, vibrational, nonlinear optical properties and chemical reactivity of indigo carmine dye

    Science.gov (United States)

    El-Mansy, M. A. M.

    2017-08-01

    Structural and vibrational spectroscopic studies were performed on indigo carmine (IC) isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 software. GaussView 5 program has been employed to perform a detailed interpretation of vibrational spectra. Simulation of infrared spectra has led to an excellent overall agreement with the observed spectral patterns. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NLO, first order hyperpolarizability and thermodynamic properties have been examined by (DFT/B3LYP) method with the SDD basis set level. Density of state spectra (DOS) were calculated using GaussSum 3 at the same level of theory. Molecular modeling approved that DOS Spectra are the most significant tools for differentiating between two IC isomers so far. Moreover, The IC isomers (cis-isomer) have shown an extended applicability for manufacturing both NLO and photovoltaic devices such as solar cells.

  20. Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia.

    Science.gov (United States)

    Ertl, Peter; Patiny, Luc; Sander, Thomas; Rufener, Christian; Zasso, Michaël

    2015-01-01

    Wikipedia, the world's largest and most popular encyclopedia is an indispensable source of chemistry information. It contains among others also entries for over 15,000 chemicals including metabolites, drugs, agrochemicals and industrial chemicals. To provide an easy access to this wealth of information we decided to develop a substructure and similarity search tool for chemical structures referenced in Wikipedia. We extracted chemical structures from entries in Wikipedia and implemented a web system allowing structure and similarity searching on these data. The whole search as well as visualization system is written in JavaScript and therefore can run locally within a web page and does not require a central server. The Wikipedia Chemical Structure Explorer is accessible on-line at www.cheminfo.org/wikipedia and is available also as an open source project from GitHub for local installation. The web-based Wikipedia Chemical Structure Explorer provides a useful resource for research as well as for chemical education enabling both researchers and students easy and user friendly chemistry searching and identification of relevant information in Wikipedia. The tool can also help to improve quality of chemical entries in Wikipedia by providing potential contributors regularly updated list of entries with problematic structures. And last but not least this search system is a nice example of how the modern web technology can be applied in the field of cheminformatics. Graphical abstractWikipedia Chemical Structure Explorer allows substructure and similarity searches on molecules referenced in Wikipedia.

  1. LSENS - GENERAL CHEMICAL KINETICS AND SENSITIVITY ANALYSIS CODE

    Science.gov (United States)

    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

  2. Method for fractional solid-waste sampling and chemical analysis

    DEFF Research Database (Denmark)

    Riber, Christian; Rodushkin, I.; Spliid, Henrik

    2007-01-01

    Chemical characterization of solid waste is a demanding task due to the heterogeneity of the waste. This article describes how 45 material fractions hand-sorted from Danish household waste were subsampled and prepared for chemical analysis of 61 substances. All material fractions were subject...... to repeated particle-size reduction, mixing, and mass reduction until a sufficiently small but representative sample was obtained for digestion prior to chemical analysis. The waste-fraction samples were digested according to their properties for maximum recognition of all the studied substances. By combining...... four subsampling methods and five digestion methods, paying attention to the heterogeneity and the material characteristics of the waste fractions, it was possible to determine 61 substances with low detection limits, reasonable variance, and high accuracy. For most of the substances of environmental...

  3. A spectral identity mapper for chemical image analysis.

    Science.gov (United States)

    Turner, John F; Zhang, Jing; O'Connor, Anne

    2004-11-01

    Generating chemically relevant image contrast from spectral image data requires multivariate processing algorithms that can categorize spectra according to shape. Conventional chemometric techniques like inverse least squares, classical least squares, multiple linear regression, principle component regression, and multivariate curve resolution are effective for predicting the chemical composition of samples having known constituents, but they are less effective when a priori information about the sample is unavailable. We have developed a multivariate technique called spectral identity mapping (SIM) that reduces the dependence of spectral image analysis on training datasets. The qualitative SIM method provides enhanced spectral shape specificity and improved chemical image contrast. We present SIM results of spectral image data acquired from polymer-coated paper substrates used in the manufacture of pressure sensitive adhesive tapes. In addition, we compare the SIM results to results from spectral angle mapping (SAM) and cosine correlation analysis (CCA), two closely related techniques.

  4. 20180318 - Automated workflows for data curation and standardization of chemical structures for QSAR modeling (ACS Spring)

    Science.gov (United States)

    Large collections of chemical structures and associated experimental data are publicly available, and can be used to build robust QSAR models for applications in different fields. One common concern is the quality of both the chemical structure information and associated experime...

  5. Risk Analysis of Marine Structures

    DEFF Research Database (Denmark)

    Hansen, Peter Friis

    1998-01-01

    Basic concepts of risk analysis is introduced. Formulation and analysis of fault and event trees are treated.......Basic concepts of risk analysis is introduced. Formulation and analysis of fault and event trees are treated....

  6. Chemical and antimicrobial analysis of husk fiber aqueous extract ...

    African Journals Online (AJOL)

    Chemical and antimicrobial analysis of husk fiber aqueous extract from Cocos nucifera L. Davi Oliveira e Silva, Gabriel Rocha Martins, Antônio Jorge Ribeiro da Silva, Daniela Sales Alviano, Rodrigo Pires Nascimento, Maria Auxiliadora Coelho Kaplan, Celuta Sales Alviano ...

  7. Physico-chemical analysis and sensory evaluation of bread ...

    African Journals Online (AJOL)

    This study carried out the physico-chemical analysis and sensory evaluation of bread produced using different indigenous yeast isolates in order to offer an insight into the overall quality of the bread. Four (4) different yeast species were isolated from sweet orange, pineapple and palm wine. The yeasts were characterized ...

  8. Bark chemical analysis explains selective bark damage by rodents

    Czech Academy of Sciences Publication Activity Database

    Heroldová, Marta; Jánová, Eva; Suchomel, J.; Purchart, L.; Homolka, Miloslav

    2009-01-01

    Roč. 2, č. 2 (2009), s. 137-140 ISSN 1803-2451 R&D Projects: GA MZe QH72075 Institutional research plan: CEZ:AV0Z60930519 Keywords : bark damage * bark selection * bark chemical analysis * rowan * beech * spruce * mountain forest regeneration Subject RIV: GK - Forestry

  9. Chemical Analysis of Some Limestone Samples from the Middle Belt ...

    African Journals Online (AJOL)

    Abstract. Chemical analysis of fifteen (15) limestone samples, 13 of which were locally sourced, was carried out using gravimetric as well as flame emission and uv- visible spectroscopic methods. The range of parameters ... and some other filler applications. Keywords: Industrial, Ink, Limestone, Local Source, Spectroscopy.

  10. Chemical analysis of steel by optical emission spectrometry

    International Nuclear Information System (INIS)

    Hayakawa, M.O.; Kajita, T.; Jeszensky, G.

    1981-01-01

    The development of the chemical analysis for special steels by optical emission spectrometry direct reading method with computer, at the Siderurgica N.S. Aparecida S.A. is presented. Results are presented for the low alloy steels and high speed steel. Also, the contribution of this method to the special steel preparation is commented. (Author) [pt

  11. Comparative Analysis on Chemical Composition of Bentonite Clays ...

    African Journals Online (AJOL)

    2017-09-12

    Sep 12, 2017 ... Abdullahi and Audu. 35. Comparative Analysis on Chemical Composition of Bentonite Clays. Obtained from Ashaka and Tango Deposits in Gombe State, Nigeria. Abdullahi S.L1 and Audu A.A2. 1Kano State Polytechnic, Kano - Nigeria. 2Department of Pure and Industrial Chemistry, Bayero University Kano ...

  12. Chemical and structural characterization of copper adsorbed on mosses (Bryophyta)

    Energy Technology Data Exchange (ETDEWEB)

    González, Aridane G., E-mail: aridaneglez@gmail.com [GET (Géosciences Environnement Toulouse) UMR 5563CNRS, 14 Avenue Edouard Belin, F-31400 Toulouse (France); Jimenez-Villacorta, Felix [Instituto de Ciencia de Materiales Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain); Beike, Anna K. [Plant Biotechnology, Faculty of Biology, University of Freiburg, Schaenzlestrasse 1, 79104 Freiburg (Germany); State Museum of Natural History Stuttgart, Rosenstein 1, 70191 Stuttgart (Germany); Reski, Ralf [Plant Biotechnology, Faculty of Biology, University of Freiburg, Schaenzlestrasse 1, 79104 Freiburg (Germany); BIOSS—Centre for Biological Signalling Studies, 79104 Freiburg (Germany); FRIAS—Freiburg Institute for Advanced Studies, 79104 Freiburg (Germany); Adamo, Paola [Department of Agricultural Sciences, University of Naples Federico II, Via Università 100, 80055 Naples (Italy); Pokrovsky, Oleg S. [GET (Géosciences Environnement Toulouse) UMR 5563CNRS, 14 Avenue Edouard Belin, F-31400 Toulouse (France); BIO-GEO-CLIM Laboratory, Tomsk State University, Tomsk (Russian Federation); Institute of Ecological Problems of the North, Russian Academy of Science, Arkhangelsk (Russian Federation)

    2016-05-05

    Highlights: • Cu{sup 2+} was adsorbed on four mosses used in moss-bag pollution monitoring technique. • Thermodynamic approach was used to model Cu speciation based on XAS results. • All studied mosses have ∼4.5 O/N atoms at ∼1.95 Å around Cu likely in a pseudo-square geometry. • Cu(II)-carboxylates and Cu(II)-phosphoryls are the main moss surface binding groups. • Moss growing in batch reactor yielded ∼20% of Cu(I) in the form of Cu–S(CN) complexes. - Abstract: The adsorption of copper on passive biomonitors (devitalized mosses Hypnum sp., Sphagnum denticulatum, Pseudoscleropodium purum and Brachythecium rutabulum) was studied under different experimental conditions such as a function of pH and Cu concentration in solution. Cu assimilation by living Physcomitrella patents was also investigated. Molecular structure of surface adsorbed and incorporated Cu was studied by X-ray Absorption Spectroscopy (XAS). Devitalized mosses exhibited the universal adsorption pattern of Cu as a function of pH, with a total binding sites number 0.05–0.06 mmolg{sub dry}{sup −1} and a maximal adsorption capacity of 0.93–1.25 mmolg{sub dry}{sup −1} for these devitalized species. The Extended X-ray Absorption Fine Structure (EXAFS) fit of the first neighbor demonstrated that for all studied mosses there are ∼4.5 O/N atoms around Cu at ∼1.95 Å likely in a pseudo-square geometry. The X-ray Absorption Near Edge Structure (XANES) analysis demonstrated that Cu(II)-cellulose (representing carboxylate groups) and Cu(II)-phosphate are the main moss surface binding moieties, and the percentage of these sites varies as a function of solution pH. P. patens exposed during one month to Cu{sup 2+} yielded ∼20% of Cu(I) in the form of Cu–S(CN) complexes, suggesting metabolically-controlled reduction of adsorbed and assimilated Cu{sup 2+}.

  13. Selectivity on-target of bromodomain chemical probes by structure-guided medicinal chemistry and chemical biology.

    Science.gov (United States)

    Galdeano, Carles; Ciulli, Alessio

    2016-09-01

    Targeting epigenetic proteins is a rapidly growing area for medicinal chemistry and drug discovery. Recent years have seen an explosion of interest in developing small molecules binding to bromodomains, the readers of acetyl-lysine modifications. A plethora of co-crystal structures has motivated focused fragment-based design and optimization programs within both industry and academia. These efforts have yielded several compounds entering the clinic, and many more are increasingly being used as chemical probes to interrogate bromodomain biology. High selectivity of chemical probes is necessary to ensure biological activity is due to an on-target effect. Here, we review the state-of-the-art of bromodomain-targeting compounds, focusing on the structural basis for their on-target selectivity or lack thereof. We also highlight chemical biology approaches to enhance on-target selectivity.

  14. Chemical crosslinking and mass spectrometry studies of the structure and dynamics of membrane proteins and receptors.

    Energy Technology Data Exchange (ETDEWEB)

    Haskins, William E.; Leavell, Michael D.; Lane, Pamela; Jacobsen, Richard B.; Hong, Joohee; Ayson, Marites J.; Wood, Nichole L.; Schoeniger, Joseph S.; Kruppa, Gary Hermann; Sale, Kenneth L.; Young, Malin M.; Novak, Petr

    2005-03-01

    Membrane proteins make up a diverse and important subset of proteins for which structural information is limited. In this study, chemical cross-linking and mass spectrometry were used to explore the structure of the G-protein-coupled photoreceptor bovine rhodopsin in the dark-state conformation. All experiments were performed in rod outer segment membranes using amino acid 'handles' in the native protein sequence and thus minimizing perturbations to the native protein structure. Cysteine and lysine residues were covalently cross-linked using commercially available reagents with a range of linker arm lengths. Following chemical digestion of cross-linked protein, cross-linked peptides were identified by accurate mass measurement using liquid chromatography-fourier transform mass spectrometry and an automated data analysis pipeline. Assignments were confirmed and, if necessary, resolved, by tandem MS. The relative reactivity of lysine residues participating in cross-links was evaluated by labeling with NHS-esters. A distinct pattern of cross-link formation within the C-terminal domain, and between loop I and the C-terminal domain, emerged. Theoretical distances based on cross-linking were compared to inter-atomic distances determined from the energy-minimized X-ray crystal structure and Monte Carlo conformational search procedures. In general, the observed cross-links can be explained by re-positioning participating side-chains without significantly altering backbone structure. One exception, between C3 16 and K325, requires backbone motion to bring the reactive atoms into sufficient proximity for cross-linking. Evidence from other studies suggests that residues around K325 for a region of high backbone mobility. These findings show that cross-linking studies can provide insight into the structural dynamics of membrane proteins in their native environment.

  15. Safety analysis of an ancient iron structure

    International Nuclear Information System (INIS)

    Kweon, Young Gak; Yoon, Byeng Hyun; Lim, Jae Kyun; Lee, Sung Bum

    2002-01-01

    Safety analysis of an ancient iron structure, Danggan, constructed over than a thousand years ago was performed. The structure is consisted of 24 iron cylinders of which the total height is about 15.4 m. The analysis was done by the ultrasonic test to measure thickness of each cylinder, the radiographic test to investigate the inside of cylinders, the measurement of inclination of the structure and the structural analysis to estimate the stress level applied by the wind. Results showed that Danggan structure was on state being well safe at present, but it could be dangerous when the inclination of the structure becomes severely progressive.

  16. Chemical and physical analysis of core materials for advanced high temperature reactors with process heat applications

    International Nuclear Information System (INIS)

    Nickel, H.

    1985-08-01

    Various chemical and physical methods for the analysis of structural materials have been developed in the research programmes for advanced high temperature reactors. These methods are discussed using as examples the structural materials of the reactor core - the fuel elements consisting of coated particles in a graphite matrix and the structural graphite. Emphasis is given to the methods of chemical analysis. The composition of fuel kernels is investigated using chemical analysis methods to determine the heavy metals content (uranium, plutonium, thorium and metallic impurity elements) and the amount of non-metallic constituents. The properties of the pyrocarbon and silicon carbide coatings of fuel elements are investigated using specially developed physiochemical methods. Regarding the irradiation behaviour of coated particles and fuel elements, methods have been developed for examining specimens in hot cells following exposures under reactor operating conditions, to supplement the measurements of in-reactor performance. For the structural graphite, the determination of impurities is important because certain impurities may cause pitting corrosion during irradiation. The localized analysis of very low impurity concentrations is carried out using spectrochemical d.c. arc excitation, local laser and inductively coupled plasma methods. (orig.)

  17. Chemical analysis of plasma-assisted antimicrobial treatment on cotton

    Science.gov (United States)

    Kan, C. W.; Lam, Y. L.; Yuen, C. W. M.; Luximon, A.; Lau, K. W.; Chen, K. S.

    2013-06-01

    This paper explores the use of plasma treatment as a pretreatment process to assist the application of antimicrobial process on cotton fabric with good functional effect. In this paper, antimicrobial finishing agent, Microfresh Liquid Formulation 9200-200 (MF), and a binder (polyurethane dispersion, Microban Liquid Formulation R10800-0, MB) will be used for treating the cotton fabric for improving the antimicrobial property and pre-treatment of cotton fabric by plasma under atmospheric pressure will be employed to improve loading of chemical agents. The chemical analysis of the treated cotton fabric will be conducted by Fourier transform Infrared Spectroscopy.

  18. Nonlinear structural analysis using integrated force method

    Indian Academy of Sciences (India)

    Force method in the pre-computer era was the popular analysis tool for civil, mechanical and aerospace engineering structures. This popularity can be attributed to its ability to determine accurate estimates of forces in the structure. During the formulative period of structural analysis by matrix methods, earnest research was ...

  19. Nanometer-resolved chemical analyses of femtosecond laser-induced periodic surface structures on titanium

    Science.gov (United States)

    Kirner, Sabrina V.; Wirth, Thomas; Sturm, Heinz; Krüger, Jörg; Bonse, Jörn

    2017-09-01

    The chemical characteristics of two different types of laser-induced periodic surface structures (LIPSS), so-called high and low spatial frequency LIPSS (HSFL and LSFL), formed upon irradiation of titanium surfaces by multiple femtosecond laser pulses in air (30 fs, 790 nm, 1 kHz), are analyzed by various optical and electron beam based surface analytical techniques, including micro-Raman spectroscopy, energy dispersive X-ray analysis, X-ray photoelectron spectroscopy, and Auger electron spectroscopy. The latter method was employed in a high-resolution mode being capable of spatially resolving even the smallest HSFL structures featuring spatial periods below 100 nm. In combination with an ion sputtering technique, depths-resolved chemical information of superficial oxidation processes was obtained, revealing characteristic differences between the two different types of LIPSS. Our results indicate that a few tens of nanometer shallow HSFL are formed on top of a ˜150 nm thick graded superficial oxide layer without sharp interfaces, consisting of amorphous TiO2 and partially crystallized Ti2O3. The larger LSFL structures with periods close to the irradiation wavelength originate from the laser-interaction with metallic titanium. They are covered by a ˜200 nm thick amorphous oxide layer, which consists mainly of TiO2 (at the surface) and other titanium oxide species of lower oxidation states underneath.

  20. Relationships between chemical structure and rat repellency. II. Compounds screened between 1950 and 1960

    Science.gov (United States)

    Bowles, W.A.; Adomaitis, V.A.; DeWitt, J.B.; Pratt, J.J.

    1974-01-01

    Over 4,600 compounds, chiefly organic types, were evaluated using both a food acceptance test (Part A) and a barrier penetration bioassay (Part B), to correlate relationships between chemical structure and rodent repellency.These chemicals are indexed and classified according to the functional groups present and to the degree of substitution within their molecular structures. The results of reduction in foot consumption for each compound appraised are calculated and their K values listed in Table I.The repellent activities of the functional groups represented, alone or in combinations, are expressed in Table II by a Functional Group Repellency Index. A ranking of these indices suggests that acyclic and heteroyclic compounds containing tri- or pentavalent nitrogen would be a parent compound of choice for synthesizing novel repellents. Other molecular arrangements, spatial configurations and combinations of functional groups are compared.There were 123 active, interesting or promising compounds included in the 699 having K values of 85 or greater, which were selected for the barrier appraisal study. These chemicals were formulated in selective solvents at several concentrations and applied to burlap. Small foot bags were fashioned using the fabric impregnated with the candidate formulation, and exposed to rodent attack following storage periods of varying intervals. The results of these tests are listed in Table III. Again, those compounds containing nitrogen in the functional groupings indicated a high order of effectiveness. Several commercial patents covering rodent repellents were issued using the data from the food acceptance and barrier studies.Organizations and cooperators which supplied samples for the program are listed in Appendix I. The Wiswesser cipher for compounds in Table I is used in Appendix II to facilitate location of chemicals by sample code number as they appear under the index headings, and for computer storage and analysis.

  1. Relationships between chemical structure and rat repellency: II. compounds screened between 1950 and 1960

    Science.gov (United States)

    Bowles, Walter A.; Adomaitis, V.A.; DeWitt, J.B.; Pratt, J.J.

    1974-01-01

    Over 4,600 compounds, chiefly organic types, were evaluated using both a food acceptance test (Part A) and a barrier penetration bioassay (Part B), to correlate relationships between chemical structure and rodent repellency. These chemicals are indexed and classified according to the functional groups present and to the degree of substitution within their molecular structures. The results of reduction in food consumption for each compound appraised are calculated and their K values listed in Table 1. The repellent activities of the functional groups represented, alone or in combinations, are expressed in Table II by a Functional Group Repellency Index.. A ranking of these indices suggests that acyclic and heteroyclic compounds containing tri- or pentavalent nitrogen would be a parent compound of choice for synthesizing novel repellents. Other molecular arrangements, spatial configurations and combinations of functional groups are compared. There were 123 active, interesting or promising compounds included in the 699 having K values of 85 or greater, which were selected for the barrier appraisal study. These chemicals were formulated in selective solvents at several concentrations and applied to burlap. Small food bags were fashioned using the fabric impregnated with the candidate formulation, and exposed to rodent attack following storage periods of varying intervals. The results of these tests are listed in Table III. Again, those compounds containing nitrogen in the functional groupings indicated a high order of effectiveness. Several commercial patents covering rodent repellents were issued using the data from the food acceptance and barrier studies. Organizations and cooperators which supplied samples for the program are listed in Appendix I. The Wiswesser cipher for compounds in Table I is used in Appendix II to facilitate location of chemicals by sample code number as they appear under the index headings, and for computer storage and analysis.

  2. Structure and biological activity of chemically modified nisin A species

    NARCIS (Netherlands)

    Rollema, Harry S.; Metzger, Jörg W.; Both, Paula; Kuipers, Oscar P.; Siezen, Roland J.

    1996-01-01

    Nisin, a 34-residue peptide bacteriocin, contains the less common amino acids lanthionine, β-methyllanthionine, dehydroalanine (Dha), and dehydrobutyrine (Dhb). Several chemically modified nisin A species were purified by reverse-phase HPLC and characterized by two-dimensional NMR and electrospray

  3. Decision analysis for deteriorating structures

    International Nuclear Information System (INIS)

    Val, Dimitri V.; Stewart, Mark G.

    2005-01-01

    Measures that improve durability of a structure usually increase its initial cost. Thus, in order to make a decision about a cost-effective solution the life-cycle cost of a structure including cost of structural failure needs to be considered. Due to uncertainties associated with structural properties, loads and environmental conditions the cost of structural failure is a random variable. The paper derives probability distributions of the cost of failure of a single structure and a group of identical structures when single or multiple failures are possible during the service life of a structure. The probability distributions are based on cumulative probabilities of failure of a single structure over its service life. It is assumed that failures occur at discrete points in time, the cost of failure set at the time of decision making remains constant for a particular design solution and the discount rate is a deterministic parameter not changing with time. The probability distributions can be employed to evaluate the expected life-cycle cost or the expected utility, which is then used in decision making. An example, which considers the selection of durability specifications for a reinforced concrete structure built on the coast, illustrates the use of the derived probability distributions

  4. Innovative Strategies to Develop Chemical Categories Using a Combination of Structural and Toxicological Properties

    Directory of Open Access Journals (Sweden)

    Monika Batke

    2016-09-01

    Full Text Available 1.AbstractInterest is increasing in the development of non-animal methods for toxicological evaluations. These methods are however, particularly challenging for complex toxicological endpoints such as repeated dose toxicity. European Legislation, e.g. the European Union´s Cosmetic Directive and REACH, demands the use of alternative methods. Frameworks, such as the Read-across Assessment Framework or the Adverse Outcome Pathway Knowledge Base, support the development of these methods. The aim of the project presented in this publication was to develop substance categories for a read-across with complex endpoints of toxicity based on existing databases. The basic conceptual approach was to combine structural similarity with shared mechanisms of action. Substances with similar chemical structure and toxicological profile form candidate categories suitable for read-across. We combined two databases on repeated dose toxicity, RepDose database and ELINCS database to form a common database for the identification of categories. The resulting database contained physicochemical, structural and toxicological data, which were refined and curated for cluster analyses. We applied the Predictive Clustering Tree (PCT approach for clustering chemicals based on structural and on toxicological information to detect groups of chemicals with similar toxic profiles and pathways/mechanisms of toxicity. As many of the experimental toxicity values were not available, this data was imputed by predicting them with a multi-label classification method, prior to clustering. The clustering results were evaluated by assessing chemical and toxicological similarities with the aim of identifying clusters with a concordance between structural information and toxicity profiles/mechanisms. From these chosen clusters, seven were selected for a quantitative read-across, based on a small ratio of NOAEL of the members with the highest and the lowest NOAEL in the cluster (<5. We discuss

  5. The effect of chemical ordering and lattice mismatch on structural transitions in phase segregating nanoalloys.

    Science.gov (United States)

    Rossi, Kevin; Baletto, Francesca

    2017-05-10

    We elucidate the effect of lattice mismatch and chemical ordering on structural transitions in bimetallic nanoalloys of ∼1.5 nm. We show that collective screw dislocation motions happen in small mismatch shell@core systems while strongly mismatched ones favour incomplete outer shell rearrangements. Cooperative transitions can also become hindered when the chemical ordering breaks the geometrical symmetry. Escaping from an unfavourable morphological basin occurs first via re-arrangements of the geometry and then changes towards a better chemical pattern. We observe that the chemical re-ordering mechanisms are independent of system composition and stoichiometry but hinge on the initial and final chemical arrangements.

  6. PLASTIC ANALYSIS OF STEEL FRAME STRUCTURE

    Directory of Open Access Journals (Sweden)

    M. Rogac

    2013-05-01

    Full Text Available This paper presents the plastic analysis of steel frame structure loaded by gravity loads. By applying the cinematic theorem of ultimate analysis, the ultimate load for the case of elastic - ideally plastic material is calculated. The identical structure was treated in the computer program SAP2000 where the zone of material reinforcement in the plastic area was covered. Keywords: Steel frame structure, plastic analysis, ultimate gravity load, material reinforcement.

  7. Robustness Analysis of Kinetic Structures

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Sørensen, John Dalsgaard

    2009-01-01

    Kinetic structures in architecture follows a new trend which is emerging in responsive architecture coined by Nicholas Negroponte when he proposed that architecture may benefit from the integration of computing power into built spaces and structures, and that better performing, more rational...

  8. XFELs open a new era in structural chemical biology

    OpenAIRE

    Fromme, Petra

    2015-01-01

    X-ray crystallography, the workhorse of structural biology, has been revolutionized by the advent of serial femtosecond crystallography using X-ray free electron lasers. Here, the fast pace and history of discoveries are discussed together with current challenges and the method’s great potential to make new structural discoveries, such as the ability to generate molecular movies of biomolecules at work.

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

    Science.gov (United States)

    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.

  10. The collection and field chemical analysis of water samples

    International Nuclear Information System (INIS)

    Korte, N.E.; Ealey, D.T.; Hollenbach, M.H.

    1984-01-01

    A successful water sampling program requires a clear understanding of appropriate measurement and sampling procedures in order to obtain reliable field data and representative samples. It is imperative that the personnel involved have a thorough knowledge of the limitations of the techniques being used. Though this seems self-evident, many sampling and field-chemical-analysis programs are still not properly conducted. Recognizing these problems, the Department of Energy contracted with Bendix Field Engineering Corporation through the Technical Measurements Center to develop and select procedures for water sampling and field chemical analysis at waste sites. The fundamental causese of poor field programs are addressed in this paper, largely through discussion of specific field-measurement techniques and their limitations. Recommendations for improvement, including quality-assurance measures, are also presented

  11. COMPARATIVE ANALYSIS OF STEEL AND ALUMINUM STRUCTURES

    Directory of Open Access Journals (Sweden)

    Josip Peko

    2016-12-01

    Full Text Available This study examined steel and aluminum variants of modern exhibition structures in which the main design requirements include low weight (increased span/depth ratio, transportation, and construction and durability (resistance to corrosion. This included a design situation in which the structural application of aluminum alloys provided an extremely convenient and practical solution. Viability of an aluminum structure depends on several factors and requires a detailed analysis. The overall conclusion of the study indicated that aluminum can be used as a structural material and as a viable alternative to steel for Croatian snow and wind load values and evidently in cases in which positive properties of aluminum are required for structural design. Furthermore, a structural fire analysis was conducted for an aluminum variant structure by using a zone model for realistic fire analysis. The results suggested that passive fire protection for the main structural members was not required in the event of areal fire with duration of 60 min.

  12. NASA Structural Analysis System (NASTRAN)

    Science.gov (United States)

    Purves, L.

    1991-01-01

    Program aids in structural design of wide range of objects, from high-impact printer parts to turbine engine blades, and fully validated. Since source code included, NASTRAN modified or enhanced for new applications.

  13. Cluster analysis to evaluate stable chemical elements and physical-chemical parameters behavior on uranium mining waste

    International Nuclear Information System (INIS)

    Pereira, Wagner de Souza; Py Junior, Delcy de Azevedo; Goncalves, Simone; Kelecom, Alphonse; Morais, Gustavo Ferrari de; Campelo, Emanuele Lazzaretti Cordova; Dores, Luis Augusto de Carvalho Bresser

    2011-01-01

    The Ore Treating Unit (UTM, in portuguese) is a deactivated uranium mine. A cluster analysis was used to evaluate the behavior of stable chemical elements and physical-chemical parameters in their effluents. The utilization of the cluster analysis proved itself effective in the assessment, allowing the identification of groups of chemical elements, physical-chemical parameters and their joint analysis (elements and parameters). As a result we may assert, based on data analysis, that there is a strong link between calcium and magnesium and between aluminum and rare-earth oxides on UTM's effluents. Sulphate was also identified as strongly linked to total and dissolved solids, and those to electrical conductivity. There were other associations, but not so strongly linked. Further gathering, to seasonal evaluation, are required in order to confirm those analysis. Additional statistical analysis (factor analysis) must be used to try to identify the origin of the identified groups on this analysis. (author)

  14. Autodesk robot structural analysis professional 2016 essentials

    CERN Document Server

    Marsh, Ken

    2016-01-01

    Autodesk Robot Structural Analysis Professional 2016 - Essentials is an excellent introduction to the essential features, functions, and workflows of Autodesk Robot Structural Analysis Professional. Master the tools you will need to make Robot work for you: Go from zero to proficiency with this thorough and detailed introduction to the essential concepts and workflows of Robot Structural Analysis Professional 2016. - Demystify the interface - Manipulate and manage Robot tables like a pro - Learn how to use Robot's modeling tools - Master loading techniques - Harness Robot automated load combinations - Decipher simplified seismic loading - Discover workflows for steel and concrete design - Gain insights to help troubleshoot issues Guided exercises are provided to help cement fundamental concepts in Robot Structural Analysis and drive home key functions. Get up to speed quickly with this essential text and add Robot Structural Analysis Professional 2016 to your analysis and design toolbox. New in 2016: AWC-NDS ...

  15. Autodesk Robot Structural Analysis Professional 2016 essentials

    CERN Document Server

    Marsh, Ken

    2016-01-01

    Autodesk Robot Structural Analysis Professional 2016 - Essentials is an excellent introduction to the essential features, functions, and workflows of Autodesk Robot Structural Analysis Professional. Master the tools you will need to make Robot work for you: Go from zero to proficiency with this thorough and detailed introduction to the essential concepts and workflows of Robot Structural Analysis Professional 2016. - Demystify the interface - Manipulate and manage Robot tables like a pro - Learn how to use Robot's modeling tools - Master loading techniques - Harness Robot automated load combinations - Decipher simplified seismic loading - Discover workflows for steel and concrete design - Gain insights to help troubleshoot issues Guided exercises are provided to help cement fundamental concepts in Robot Structural Analysis and drive home key functions. Get up to speed quickly with this essential text and add Robot Structural Analysis Professional 2016 to your analysis and design toolbox. New in 2016: AWC-NDS ...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-12-31

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

  17. Automated analysis and design of complex structures

    International Nuclear Information System (INIS)

    Wilson, E.L.

    1977-01-01

    The present application of optimum design appears to be restricted to components of the structure rather than to the total structural system. Since design normally involved many analysis of the system any improvement in the efficiency of the basic methods of analysis will allow more complicated systems to be designed by optimum methods. The evaluation of the risk and reliability of a structural system can be extremely important. Reliability studies have been made of many non-structural systems for which the individual components have been extensively tested and the service environment is known. For such systems the reliability studies are valid. For most structural systems, however, the properties of the components can only be estimated and statistical data associated with the potential loads is often minimum. Also, a potentially critical loading condition may be completely neglected in the study. For these reasons and the previous problems associated with the reliability of both linear and nonlinear analysis computer programs it appears to be premature to place a significant value on such studies for complex structures. With these comments as background the purpose of this paper is to discuss the following: the relationship of analysis to design; new methods of analysis; new of improved finite elements; effect of minicomputer on structural analysis methods; the use of system of microprocessors for nonlinear structural analysis; the role of interacting graphics systems in future analysis and design. This discussion will focus on the impact of new, inexpensive computer hardware on design and analysis methods

  18. Determinants of job stress in chemical process industry: A factor analysis approach.

    Science.gov (United States)

    Menon, Balagopal G; Praveensal, C J; Madhu, G

    2015-01-01

    Job stress is one of the active research domains in industrial safety research. The job stress can result in accidents and health related issues in workers in chemical process industries. Hence it is important to measure the level of job stress in workers so as to mitigate the same to avoid the worker's safety related problems in the industries. The objective of this study is to determine the job stress factors in the chemical process industry in Kerala state, India. This study also aims to propose a comprehensive model and an instrument framework for measuring job stress levels in the chemical process industries in Kerala, India. The data is collected through a questionnaire survey conducted in chemical process industries in Kerala. The collected data out of 1197 surveys is subjected to principal component and confirmatory factor analysis to develop the job stress factor structure. The factor analysis revealed 8 factors that influence the job stress in process industries. It is also found that the job stress in employees is most influenced by role ambiguity and the least by work environment. The study has developed an instrument framework towards measuring job stress utilizing exploratory factor analysis and structural equation modeling.

  19. Mining the chemical quarry with joint chemical probes: an application of latent semantic structure indexing (LaSSI) and TOPOSIM (Dice) to chemical database mining.

    Science.gov (United States)

    Singh, S B; Sheridan, R P; Fluder, E M; Hull, R D

    2001-05-10

    In this study we use a novel similarity search technique called latent semantic structure indexing (LaSSI) with joint chemical probes as queries to mine the MDL drug data report database. LaSSI is based on latent semantic indexing developed for searching textual databases. We use atom pair and topological torsion descriptors in our calculations. The results obtained with LaSSI are compared with another in-house similarity search technique TOPOSIM. The results from the similarity searches using joint chemical probes are significantly better than searches using single chemical probes for both LaSSI and TOPOSIM. The selected molecules are closely related in activity to their queries and are ranked among the top 300 scoring molecules of the 82 860 entries in the database. Our implementation of LaSSI is very fast and efficient in finding active compounds. The results also show that LaSSI consistently retrieves more diverse chemical structures representative of the joint chemical probes in comparison to TOPOSIM. The use of multimolecule topological probes to identify compounds complements the use of searching databases with 3D pharmacophore hypotheses.

  20. Shotgun lipidomic analysis of chemically sulfated sterols compromises analytical sensitivity

    DEFF Research Database (Denmark)

    Casanovas, Albert; Hannibal-Bach, Hans Kristian; Jensen, Ole Nørregaard

    2014-01-01

    Shotgun lipidomics affords comprehensive and quantitative analysis of lipid species in cells and tissues at high-throughput [1 5]. The methodology is based on direct infusion of lipid extracts by electrospray ionization (ESI) combined with tandem mass spectrometry (MS/MS) and/or high resolution F...... low ionization efficiency in ESI [7]. For this reason, chemical derivatization procedures including acetylation [8] or sulfation [9] are commonly implemented to facilitate ionization, detection and quantification of sterols for global lipidome analysis [1-3, 10]....

  1. Methods of remote surface chemical analysis for asteroid missions

    International Nuclear Information System (INIS)

    Sagdeev, R.Z.; Managadze, G.G.; Shutyaev, I.Yu.; Timofeev, P.P.; Szegoe, K.

    1984-06-01

    Different remote sensing methods are discussed which can be applied to investigate the chemical composition of minor bodies of the Solar System. The secondary-ion method, remote laser mass-analysis and electron beam induced X-ray emission analysis are treated in detail. Relative advantages of these techniques are analyzed. The physical limitation of the methods: effects of solar magnetic field and solar wind on the secondary-ion and laser methods and the effect of electrostatic potential of the space apparatus on the ion and electron beam methods are described. First laboratory results of remote laser method are given. (D.Gy.)

  2. Combining QSAR Modeling and Text-Mining Techniques to Link Chemical Structures and Carcinogenic Modes of Action.

    Science.gov (United States)

    Papamokos, George; Silins, Ilona

    2016-01-01

    There is an increasing need for new reliable non-animal based methods to predict and test toxicity of chemicals. Quantitative structure-activity relationship (QSAR), a computer-based method linking chemical structures with biological activities, is used in predictive toxicology. In this study, we tested the approach to combine QSAR data with literature profiles of carcinogenic modes of action automatically generated by a text-mining tool. The aim was to generate data patterns to identify associations between chemical structures and biological mechanisms related to carcinogenesis. Using these two methods, individually and combined, we evaluated 96 rat carcinogens of the hematopoietic system, liver, lung, and skin. We found that skin and lung rat carcinogens were mainly mutagenic, while the group of carcinogens affecting the hematopoietic system and the liver also included a large proportion of non-mutagens. The automatic literature analysis showed that mutagenicity was a frequently reported endpoint in the literature of these carcinogens, however, less common endpoints such as immunosuppression and hormonal receptor-mediated effects were also found in connection with some of the carcinogens, results of potential importance for certain target organs. The combined approach, using QSAR and text-mining techniques, could be useful for identifying more detailed information on biological mechanisms and the relation with chemical structures. The method can be particularly useful in increasing the understanding of structure and activity relationships for non-mutagens.

  3. Controlled modification of the structure of polymer surfaces by chemically grafting inorganic species

    Directory of Open Access Journals (Sweden)

    Oréfice Rodrigo Lambert

    1999-01-01

    Full Text Available Many chemical and physical methods, such as plasma, e-beam, sputtering, CVD and others, have been used to modify the structure of polymer surfaces by depositing thin inorganic films. Most of these techniques are based upon the use of high energy sources that ultimately can damage either chemically or physically polymer surfaces. Moreover, these methods are usually not versatile enough to allow the design of structurally and chemically tailored surfaces through the control of the distribution of chemical functionalities throughout the surface. In this work, inorganic species were introduced onto polymer substrates in a controlled manner by performing a sequence of chemical reactions at the surface. Sulfonation followed by silanization reactions were used to graft alkoxysilane species at the surface of poly(aryl sulfones. The heterogeneous chemical modification of poly(aryl sulfones was monitored by FTIR-ATR (Attenuated Total Reflection - FTIR. Model compounds were used to study the chemical reactions occurring during the grafting procedure. The results showed that the developed procedure can allow a controlled introduction of inorganic species onto polymer surfaces. Furthermore, in order to prove that this procedure enables the deposition of specific chemical functionalities onto polymer surfaces that can be used to create chemically and structurally tailored surfaces, silicate films were deposited on previously silanated PAS bioactive glass composites. In vitro tests showed that the surface modified composite can enhance the rates of hydroxy-carbonate-apatite precipitation.

  4. Quinones from plants of northeastern Brazil: structural diversity, chemical transformations, NMR data and biological activities.

    Science.gov (United States)

    Lemos, Telma L G; Monte, Francisco J Q; Santos, Allana Kellen L; Fonseca, Aluisio M; Santos, Hélcio S; Oliveira, Mailcar F; Costa, Sonia M O; Pessoa, Otilia D L; Braz-Filho, Raimundo

    2007-05-20

    The present review focus in quinones found in species of Brazilian northeastern Capraria biflora, Lippia sidoides, Lippia microphylla and Tabebuia serratifolia. The review cover ethnopharmacological aspects including photography of species, chemical structure feature, NMR datea and biological properties. Chemical transformations of lapachol to form enamine derivatives and biological activities are discussed.

  5. Crystal structure and chemical bonding of the intermetallic Zintl phase Yb11AlSb9.

    Science.gov (United States)

    Kastbjerg, Sofie; Uvarov, Catherine A; Kauzlarich, Susan M; Chen, Yu-Sheng; Nishibori, Eiji; Spackman, Mark A; Iversen, Bo Brummerstedt

    2012-09-14

    High resolution single crystal synchrotron X-ray diffraction data measured at 15(2) K were used to solve the structure of the complex intermetallic Zintl phase, Yb(11)AlSb(9) (space group Iba2), made up of Yb cations and polyanions along with isolated Sb anions. The 15(2) K cell parameters are a = 11.7383(4) Å, b = 12.3600(4) Å, c = 16.6796(6) Å. The temperature dependence of the structure was investigated through high resolution synchrotron powder X-ray diffraction (PXRD) data measured from 90 K to 1000 K. Rietveld refinements of the crystal structure revealed near linear thermal expansion of Yb(11)AlSb(9) with expansion coefficients of 1.49(2) × 10(-5) K(-1), 1.71(3) × 10(-5) K(-1), 1.13(1) × 10(-5) K(-1) for a, b and c, respectively. The chemical bonding in Yb(11)AlSb(9) was analyzed using atomic Hirshfeld surfaces, and the analysis supports the presence of the structural elements of Yb cations, [AlSb(4)](9-) tetrahedra, [Sb(2)](4-) dimers and isolated Sb(3-) anions. However, indications of interatomic interactions between the Zintl anions and the Yb cations were also observed.

  6. Analysis and design of SSC underground structures

    International Nuclear Information System (INIS)

    Clark, G.T.

    1993-01-01

    This paper describes the analysis and design of underground structures for the Superconducting Super Collider (SSC) Project. A brief overview of the SSC Project and the types of underground structures are presented. Engineering properties and non-linear behavior of the geologic materials are reviewed. The three-dimensional sequential finite element rock-structure interaction analysis techniques developed by the author are presented and discussed. Several examples of how the method works, specific advantages, and constraints are presented. Finally, the structural designs that resulted from the sequential interaction analysis are presented

  7. FINITE ELEMENT ANALYSIS OF STRUCTURES

    Directory of Open Access Journals (Sweden)

    PECINGINA OLIMPIA-MIOARA

    2015-05-01

    Full Text Available The application of finite element method is analytical when solutions can not be applied for deeper study analyzes static, dynamic or other types of requirements in different points of the structures .In practice it is necessary to know the behavior of the structure or certain parts components of the machine under the influence of certain factors static and dynamic . The application of finite element in the optimization of components leads to economic growth , to increase reliability and durability organs studied, thus the machine itself.

  8. Chemical structure of descriptors with an active hydrogen atom in certain bioregulators.

    Science.gov (United States)

    Kurchii, B A

    1996-01-01

    The chemical structure of descriptors (D) for some plant growth regulators (PGR), herbicides, pesticides and drugs is described. The presence of an active hydrogen atom in molecules is an essential factor determining biological activity of chemicals. The results obtained from the study of dependence existing between the structure of a certain substance and its biological activity may be used in designing of novel compounds which possess in biological activity.

  9. Chemical composition, anatomy, lignin distribution, and cell wall structure of Malaysian plant waste fibers

    OpenAIRE

    Mohd Omar, A. K.; Siti Alwani, M.; Abdul Khalil, H. P. S.

    2006-01-01

    The chemical composition, anatomical characteristics, lignin distribution, and cell wall structure of oil palm frond (OPF), coconut (COIR), pine-apple leaf (PALF), and banana stem (BS) fibers were analyzed. The chemical composition of fiber was analyzed according to TAPPI Methods. Light microscopy (LM) and transmission electron microscopy (TEM) were used to observe and determine the cell wall structure and lignin distribution of various agro-waste fibers. The results revealed differences in a...

  10. Structure and behavior as determinants: United States nuclear test ban and chemical and biological arms control policy

    International Nuclear Information System (INIS)

    Reich, J.C.

    1991-01-01

    US efforts to control chemical and biological warfare and nuclear testing are examined with the aim of explaining the paucity of US backed agreements in these areas. Two theoretical perspectives, the behavioral and structural approaches, are used to explore US arms control outcomes. In the behavioral approach, the effects of governmental organization and the bargaining dynamics of policy-making elites with different cognitive styles are posited as important influences on US nuclear test ban and chemical and biological arms control policy outcomes. The behavioral perspective accounts for the timing of all US failed and successful entries (with one exception) into nuclear test bans and chemical and biological warfare restraints. A shortcoming of the behavior approach, however, is that it tends to overemphasize the chances for successful US entry into nuclear test and chemical and biological warfare limitations. Analysis of the same events from the structural perspective helps to correct for expectations generated by behavioral variables for a higher success rate than ultimately resulted. In the structural approach, the focus is on the effect of the organization of international politics on US nuclear test ban and chemical and biological arms control policy outcomes

  11. Fourier Analysis and Structure Determination--Part III: X-ray Crystal Structure Analysis.

    Science.gov (United States)

    Chesick, John P.

    1989-01-01

    Discussed is single crystal X-ray crystal structure analysis. A common link between the NMR imaging and the traditional X-ray crystal structure analysis is reported. Claims that comparisons aid in the understanding of both techniques. (MVL)

  12. Chemical and structural characterization of natural phosphate of ...

    African Journals Online (AJOL)

    Powder X-ray diffraction fitting results confirm that compound belongs to the apatite family crystallising in the hexagonal system, space group P63/m. The cell parameters are: a = 9.3547(5) Å; c = 6.8929(4) Å. KEY WORDS: Natural phosphate, Fluoroapatite, Infrared, X-Ray diffraction, Rietveld structure refinement. Bull. Chem ...

  13. Ion-beam induced chemical and structural modification in polymers

    Czech Academy of Sciences Publication Activity Database

    Guenther, M.; Gerlach, G.; Suchaneck, G.; Sahre, K.; Eichorn, K. J.; Wolf, B.; Deineka, Alexander; Jastrabík, Lubomír

    158-159, - (2002), s. 108-113 ISSN 0257-8972 Grant - others:Ge(DE) 779/6-1 Institutional research plan: CEZ:AV0Z1010914 Keywords : polyimide * polyethersulfone- hardness * conductivity * polymer structure * ion implantation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.267, year: 2002

  14. Impacts of chemical gradients on microbial community structure

    NARCIS (Netherlands)

    Chen, J.; Hanke, A.; Tegetmeyer, H.E.; Kattelmann, I.; Sharma, R.; Hamann, E.; Hargesheimer, T.; Kraft, B.; Lenk, S.; Geelhoed, J.S.; Hettich, R.L.; Strous, M.

    2017-01-01

    Succession of redox processes is sometimes assumed to define a basic microbial community structure for ecosystems with oxygen gradients. In this paradigm, aerobic respiration, denitrification, fermentation and sulfate reduction proceed in a thermodynamically determined order, known as the ‘redox

  15. Classification of Chemicals Based On Structured Toxicity Information

    Science.gov (United States)

    Thirty years and millions of dollars worth of pesticide registration toxicity studies, historically stored as hardcopy and scanned documents, have been digitized into highly standardized and structured toxicity data within the Toxicity Reference Database (ToxRefDB). Toxicity-bas...

  16. Structural, vibrational, NMR, quantum chemical, DNA binding and ...

    Indian Academy of Sciences (India)

    -one oxime (HL¹) and 3-(pyridin-2-ylmethylimino)-pentan-2-one oxime (HL²) have been synthesized and characterized by elemental analysis, IR and NMR techniques. The conformational behavior was investigated using the density functional ...

  17. Analysis of chemical composition of high viscous oils

    Directory of Open Access Journals (Sweden)

    Irina Germanovna Yashchenko

    2014-07-01

    Full Text Available The spatial distribution of viscous oils which are considered as an important reserve for oil-production in future were studied on base of information from global database on oil physical and chemical properties. Changes in chemical composition of viscous oils in different basins and continents were analyzed as well. It is shown, on average, viscous oils are sulfur-bearing, low paraffin, highly resinous oils with an average content of asphaltenes and low content of the fraction boiling at 200 C. Study results of viscous oils peculiarities of Canada, Russia and Venezuela are given. The analysis results can be used to determine the optimal layouts and conditions of oil transportation, to improve the search methods of geochemical exploration, and to solve other problems in the oil chemistry.

  18. Analysis and feasibility of chemical recording using thermosensitive liposomes

    Science.gov (United States)

    Tanner, Maria E.; Vasievich, Elizabeth A.; Protz, Jonathan M.

    2007-12-01

    A new generation of inertial measurement technology is being developed enabling a 10-micron particle to be "aware" of its geospatial location and respond to this information. The proposed approach combines an inertially-sensitive nanostructure or nano fluid/structure system with a nano-sized chemical reactor that functions as an analog computer. Originally, a cantilever-controlled valve used to control a first order chemical reaction was proposed. The feasibility of this concept was evaluated, resulting in a device with significant size reductions, comparable gain, and lower bandwidth than current accelerometers. New concepts with additional refinements have been investigated. Buoyancy-driven convection coupled with a chemical recording technique is explored as a possible alternative. Using a micro-track containing regions of different temperatures and thermosensitive liposomes (TSL), a range of accelerations can be recorded and the position determined. Through careful design, TSL can be developed that have unique transition temperatures and each class of TSL will contain a unique DNA sequence that serves as an identifier. Acceleration can be detected through buoyancy-driven convection. As the liposomes travel to regions of warmer temperature, they will release their contents at the recording site, thus documenting the acceleration. This paper will outline the concept and present the feasibility.

  19. Structural analysis in medical imaging

    International Nuclear Information System (INIS)

    Dellepiane, S.; Serpico, S.B.; Venzano, L.; Vernazza, G.

    1987-01-01

    The conventional techniques in Pattern Recognition (PR) have been greatly improved by the introduction of Artificial Intelligence (AI) approaches, in particular for knowledge representation, inference mechanism and control structure. The purpose of this paper is to describe an image understanding system, based on the integrated approach (AI - PR), developed in the author's Department to interpret Nuclear Magnetic Resonance (NMR) images. The system is characterized by a heterarchical control structure and a blackboard model for the global data-base. The major aspects of the system are pointed out, with particular reference to segmentation, knowledge representation and error recovery (backtracking). The eye slices obtained in the case of two patients have been analyzed and the related results are discussed

  20. Chemical effects in materials studies using Auger analysis

    International Nuclear Information System (INIS)

    Rye, R.R.

    1985-01-01

    Core-valence-valence Auger spectra (AES) afford a unique local view of valence electron structure. The direct involvement in the Auger process of both core and valence states means that the transition matrix element will have a large value only for that portion of the valence electron density which covers the same spatial extent as the core wave function. Thus, the information content of AES is local to the atomic site containing the initial core hole. Our approach in understanding the local information content of AES has been mainly experimental through the intercomparison of model systems, both molecular and solid. The use of molecules in this regard is particularly useful since the vast array of molecular species of known geometric and electronic structures allows one to both vary these properties in a systematic fashion to observe trends and to choose a molecule to probe a specific chemical question

  1. Structural Analysis of Natural Products

    Czech Academy of Sciences Publication Activity Database

    Přichystal, Jakub; Schug, K. A.; Lemr, Karel; Novák, Jiří; Havlíček, Vladimír

    2016-01-01

    Roč. 88, č. 21 (2016), s. 10338-10346 ISSN 0003-2700 R&D Projects: GA MŠk(CZ) LO1509; GA MŠk(CZ) LH14064; GA ČR(CZ) GA16-20229S Institutional support: RVO:61388971 Keywords : IONIZATION-MASS-SPECTROMETRY * BIOSYNTHETIC GENE CLUSTERS * STRUCTURE ELUCIDATION Subject RIV: EE - Microbiology, Virology Impact factor: 6.320, year: 2016

  2. Reliability analysis and assessment of structural systems

    International Nuclear Information System (INIS)

    Yao, J.T.P.; Anderson, C.A.

    1977-01-01

    The study of structural reliability deals with the probability of having satisfactory performance of the structure under consideration within any specific time period. To pursue this study, it is necessary to apply available knowledge and methodology in structural analysis (including dynamics) and design, behavior of materials and structures, experimental mechanics, and the theory of probability and statistics. In addition, various severe loading phenomena such as strong motion earthquakes and wind storms are important considerations. For three decades now, much work has been done on reliability analysis of structures, and during this past decade, certain so-called 'Level I' reliability-based design codes have been proposed and are in various stages of implementation. These contributions will be critically reviewed and summarized in this paper. Because of the undesirable consequences resulting from the failure of nuclear structures, it is important and desirable to consider the structural reliability in the analysis and design of these structures. Moreover, after these nuclear structures are constructed, it is desirable for engineers to be able to assess the structural reliability periodically as well as immediately following the occurrence of severe loading conditions such as a strong-motion earthquake. During this past decade, increasing use has been made of techniques of system identification in structural engineering. On the basis of non-destructive test results, various methods have been developed to obtain an adequate mathematical model (such as the equations of motion with more realistic parameters) to represent the structural system

  3. Protein Structure Validation and Refinement Using Chemical Shifts Derived from Quantum Mechanics

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen

    to within 3 A. Furthermore, a fast quantum mechanics based chemical shift predictor was developed together with methodology for using chemical shifts in structure simulations. The developed predictor was used for renement of several protein structures and for reducing the computational cost of quantum...... mechanics / molecular mechanics (QM/MM) computations of chemical shieldings. Several improvements to the predictor is ongoing, where among other things, kernel based machine learning techniques have successfully been used to improve the quantum mechanical level of theory used in the predictions....

  4. Normalizing Chemical Reaction Networks by Confluent Structural Simplification

    OpenAIRE

    Madelaine , Guillaume; Tonello , Elisa; Lhoussaine , Cédric; Niehren , Joachim

    2016-01-01

    International audience; Reaction networks can be simplified by eliminating linear intermediate species in partial steady states. In this paper, we study the question whether this rewrite procedure is confluent, so that for any given reaction network, a unique normal form will be obtained independently of the elimination order. We first contribute a counter example which shows that different normal forms of the same network may indeed have different structures. The problem is that different “d...

  5. Temperature effects on chemical structure and motion in coal. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Maciel, G.E.

    1996-09-30

    The objective of this project was to apply recently developed, state-of-the-art nuclear magnetic resonance (NMR) techniques to examine in situ changes in the chemical structure and molecular/macromolecular motion in coal as the temperature is increased above room temperature. Although alterations in the chemical structure of coal have been studied previously by {sup 13}C NMR, using quenched samples, the goal of this project was to examine these chemical structural changes, and changes in molecular/macromolecular mobility that may precede or accompany the chemical changes, at elevated temperatures, using modern {sup 13}C and {sup 1}H NMR techniques, especially {sup 1}H dipolar-dephasing techniques and related experiments pioneered in the laboratory for examining pyridine-saturated coals. This project consisted of the following four primary segments and related efforts on matters relevant to the first four tasks. (1) {sup 1}H NMR characterization of coal structure and mobility as a function of temperature variation over a temperature range (30--240 C) for which substantial chemical transformations were not anticipated. (2) {sup 1}H NMR characterization of coal structure, mobility and conversion as a function of temperature variation over a temperature range (240--500 C) for which chemical transformations of coal are known to occur. (3) {sup 13}C NMR investigation of coal structure/mobility as a function of temperature over a temperature range (30--240 C) for which substantial chemical transformations were not anticipated. (4) {sup 13}C NMR investigation of coal structure, dynamics and conversion as a function of temperature variation over a range (240--500 C) for which chemical transformations of coal are known to occur. (5) Related matters relevant to the first four tasks: (a) {sup 1}H CRAMPS NMR characterization of oil shales and their kerogen concentrates; and (b) improved quantitation in {sup 13}C MAS characterization of coals.

  6. Shallow nitrogen ion implantation: Evolution of chemical state and defect structure in titanium

    Energy Technology Data Exchange (ETDEWEB)

    Manojkumar, P.A., E-mail: manoj@igcar.gov.in [Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Chirayath, V.A.; Balamurugan, A.K.; Krishna, Nanda Gopala; Ilango, S.; Kamruddin, M.; Amarendra, G.; Tyagi, A.K. [Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Raj, Baldev [National Institute of Advanced Studies, Bangalore 560 012 (India)

    2016-09-15

    Highlights: • Low energy nitrogen ion implantation in titanium was studied. • Chemical and defect states were analyzed using SIMS, XPS and PAS. • SIMS and depth resolved XPS data showed good agreement. • Depth resolved defect and chemical states information were revealed. • Formation of 3 layers of defect states proposed to fit PAS results. - Abstract: Evolution of chemical states and defect structure in titanium during low energy nitrogen ion implantation by Plasma Immersion Ion Implantation (PIII) process is studied. The underlying process of chemical state evolution is investigated using secondary ion mass spectrometry and X-ray photoelectron spectroscopy. The implantation induced defect structure evolution as a function of dose is elucidated using variable energy positron annihilation Doppler broadening spectroscopy (PAS) and the results were corroborated with chemical state. Formation of 3 layers of defect state was modeled to fit PAS results.

  7. Theoretical study of the electronic structure of f-element complexes by quantum chemical methods

    International Nuclear Information System (INIS)

    Vetere, V.

    2002-09-01

    This thesis is related to comparative studies of the chemical properties of molecular complexes containing lanthanide or actinide trivalent cations, in the context of the nuclear waste disposal. More precisely, our aim was a quantum chemical analysis of the metal-ligand bonding in such species. Various theoretical approaches were compared, for the inclusion of correlation (density functional theory, multiconfigurational methods) and of relativistic effects (relativistic scalar and 2-component Hamiltonians, relativistic pseudopotentials). The performance of these methods were checked by comparing computed structural properties to published experimental data, on small model systems: lanthanide and actinide tri-halides and on X 3 M-L species (X=F, Cl; M=La, Nd, U; L = NH 3 , acetonitrile, CO). We have thus shown the good performance of density functionals combined with a quasi-relativistic method, as well as of gradient-corrected functionals associated with relativistic pseudopotentials. In contrast, functionals including some part of exact exchange are less reliable to reproduce experimental trends, and we have given a possible explanation for this result . Then, a detailed analysis of the bonding has allowed us to interpret the discrepancies observed in the structural properties of uranium and lanthanides complexes, based on a covalent contribution to the bonding, in the case of uranium(III), which does not exist in the lanthanide(III) homologues. Finally, we have examined more sizeable systems, closer to experimental species, to analyse the influence of the coordination number, of the counter-ions and of the oxidation state of uranium, on the metal-ligand bonding. (author)

  8. Structural properties and chemical homogeneity of underdoped La{sub 2{minus}x}M{sub x}CuO{sub 4} cuprates (M = Sr, Ba)

    Energy Technology Data Exchange (ETDEWEB)

    Ferretti, M.; Magnone, E.; Napoletano, M. [Univ. degli Studi di Genova (Italy)

    1999-04-20

    The present work reports a systematic and accurate study on crystal structure and chemical homogeneity of underdoped La{sub 2{minus}x}M{sub x}CuO{sub 4} (M = Ba, Sr). Samples` structural characterization performed by Rietveld refinement of XRD powder diffraction profiles provided an accurate working trendline for the dopant concentration determination. Furthermore FT-IR skeletal analysis and SIMS investigations ensured chemical homogeneity even for samples with very low dopant contents.

  9. Brazilian kefir: structure, microbial communities and chemical composition

    Science.gov (United States)

    Magalhães, Karina Teixeira; de Melo Pereira, Gilberto Vinícius; Campos, Cássia Roberta; Dragone, Giuliano; Schwan, Rosane Freitas

    2011-01-01

    Microbial ecology and chemical composition of Brazilian kefir beverage was performed. The microorganisms associated with Brazilian kefir were investigated using a combination of phenotypic and genotypic methods. A total of 359 microbial isolates were identified. Lactic acid bacteria (60.5%) were the major isolated group identified, followed by yeasts (30.6%) and acetic acid bacteria (8.9%). Lactobacillus paracasei (89 isolates), Lactobacillus parabuchneri (41 isolates), Lactobacillus casei (32 isolates), Lactobacillus kefiri (31 isolates), Lactococcus lactis (24 isolates), Acetobacter lovaniensis (32 isolates), Kluyveromyces lactis (31 isolates), Kazachstania aerobia (23 isolates), Saccharomyces cerevisiae (41 isolates) and Lachancea meyersii (15 isolates) were the microbial species isolated. Scanning electron microscopy showed that the microbiota was dominated by bacilli (short and curved long) cells growing in close association with lemon-shaped yeasts cells. During the 24 h of fermentation, the protein content increased, while lactose and fat content decreased. The concentration of lactic acid ranged from 1.4 to 17.4 mg/ml, and that of acetic acid increased from 2.1 to 2.73 mg/ml. The production of ethanol was limited, reaching a final mean value of 0.5 mg/ml. PMID:24031681

  10. Brazilian kefir: structure, microbial communities and chemical composition

    Directory of Open Access Journals (Sweden)

    Karina Teixeira Magalhães

    2011-06-01

    Full Text Available Microbial ecology and chemical composition of Brazilian kefir beverage was performed. The microorganisms associated with Brazilian kefir were investigated using a combination of phenotypic and genotypic methods. A total of 359 microbial isolates were identified. Lactic acid bacteria (60.5% were the major isolated group identified, followed by yeasts (30.6% and acetic acid bacteria (8.9%. Lactobacillus paracasei (89 isolates, Lactobacillus parabuchneri (41 isolates, Lactobacillus casei (32 isolates, Lactobacillus kefiri (31 isolates, Lactococcus lactis (24 isolates, Acetobacter lovaniensis (32 isolates, Kluyveromyces lactis (31 isolates, Kazachstania aerobia (23 isolates, Saccharomyces cerevisiae (41 isolates and Lachancea meyersii (15 isolates were the microbial species isolated. Scanning electron microscopy showed that the microbiota was dominated by bacilli (short and curved long cells growing in close association with lemon-shaped yeasts cells. During the 24 h of fermentation, the protein content increased, while lactose and fat content decreased. The concentration of lactic acid ranged from 1.4 to 17.4 mg/ml, and that of acetic acid increased from 2.1 to 2.73 mg/ml. The production of ethanol was limited, reaching a final mean value of 0.5 mg/ml.

  11. Structure analysis - chiromancy of the rock

    International Nuclear Information System (INIS)

    Huber, A.; Huber, M.

    1989-01-01

    The reader may initially be surprised by a comparison between structure analysis and palmistry which is, in effect, a comparison between a scientific research method on the one hand and art which is equated with magical powers on the other. In the figurative sense, however, these two fields have some points in common which should help us to obtain a first impression of the nature of geological structure analysis. Chiromancy uses the lines and the form of the hand to predict the character and the future of the person in question. In the same way, geologists use rocks and rock forms to obtain information on structure and behaviour of different formations. Structure analysis is a specialised field of geological investigation in which traces of deformation are interpreted as expressions of rockforming forces. This article discusses how and why the character of a rock formation as well as its past, present and even future behaviour can be determined using structure analysis. (author) 11 figs

  12. Microbial structure and chemical components of aerosols caused by rotating brushes in a wastewater treatment plant.

    Science.gov (United States)

    Han, Yunping; Li, Lin; Liu, Junxin; Zhang, Mengzhu

    2012-11-01

    Bacterial community structure and the chemical components in aerosols caused by rotating brushes in an Orbal oxidation ditch were assessed in a Beijing municipal wastewater treatment plant. Air samples were collected at different distances from the aerosol-generating rotating brushes. Molecular culture-independent methods were used to characterize the community structure of the airborne bacteria in each sample regardless of cell culturability. A clone library of 16S rDNA directly amplified from air DNA of each sample was constructed and sequenced to analyze the community composition and diversity. Insoluble particles and water-soluble ions emitted with microorganisms in aerosols were analysis by a scanning electron microscope together with energy dispersive X-ray spectroscopy and ion chromatogram analyzer. In total, most of the identified bacteria were Proteobacteria. The majority of sequences near the rotating brushes (the main source of the bioaerosols) were Proteobacteria (62.97 %) with β-(18.52 %) and γ-(44.45 %) subgroups and Bacteroidetes (29.63 %). Complex patterns were observed for each sampling location, suggesting a highly diverse community structure, comparable to that found in water in the Orbal oxidation ditch. Accompany with microorganisms, 46.36 μg/m(3) of SO (4) (2-) , 29.35 μg/m(3) of Cl(-), 21.51 μg/m(3) of NO (3) (-) , 19.76 μg/m(3) of NH (4) (+) , 11.42 μg/m(3) of PO (4) (3-) , 6.18 μg/m(3) of NO (2) (-) , and elements of Mg, Cl, K, Na, Fe, S, and P were detected from the air near the aerosols source. Differences in the structure of the bacterial communities and chemical components in the aerosols observed between sampling sites indicated important site-related variability. The composition of microorganisms in water was one of the most important sources of bacterial communities in bioaerosols. Chemical components in bioaerosols may provide a media for airborne microorganism attachment, as well as a suitable microenvironment for

  13. Structure and Chemical Durability of Lead Crystal Glass.

    Science.gov (United States)

    Angeli, Frédéric; Jollivet, Patrick; Charpentier, Thibault; Fournier, Maxime; Gin, Stéphane

    2016-11-01

    Silicate glasses containing lead, also called lead crystal glasses, are commonly used as food product containers, in particular for alcoholic beverages. Lead's health hazards require major attention, which can first be investigated through the understanding of Pb release mechanisms in solution. The behavior of a commercial crystal glass containing 10.6 mol % of PbO (28.3 wt %) was studied in a reference solution of 4% acetic acid at 22, 40, and 70 °C at early and advanced stages of reaction. High-resolution solid-state 17 O and 29 Si NMR was used to probe the local structure of the pristine and, for the first time, of the altered lead crystal glass. Inserted into the vitreous structure between the network formers as Si-O-Pb bonds, Pb does not form Pb-O-Pb clusters which are expected to be more easily leached. A part of K is located near Pb, forming mixed Si-O-(Pb,K) near the nonbridging oxygens. Pb is always released into the solution following a diffusion-controlled dissolution over various periods of time, at a rate between 1 and 2 orders of magnitude lower than the alkalis (K and Na). The preferential release of alkalis is followed by an in situ repolymerization of the silicate network. Pb is only depleted in the outermost part of the alteration layer. In the remaining part, it stays mainly surrounded by Si in a stable structural configuration similar to that of the pristine glass. A simple model is proposed to estimate the Pb concentration as a function of glass surface, solution volume, temperature, and contact time.

  14. A quantum chemical investigation of the electronic structure of thionine.

    Science.gov (United States)

    Rodriguez-Serrano, Angela; Daza, Martha C; Doerr, Markus; Marian, Christel M

    2012-02-01

    We have examined the electronic and molecular structure of 3,7-diaminophenothiazin-5-ium dye (thionine) in the electronic ground state and in the lowest excited states. The electronic structure was calculated using a combination of density functional theory and multi-reference configuration interaction (DFT/MRCI). Equilibrium geometries were optimized employing (time-dependent) density functional theory (B3LYP functional) combined with the TZVP basis set. Solvent effects were estimated using the COSMO model and micro-hydration with up to five explicit water molecules. Our calculated electronic energies are in good agreement with experimental data. We find the lowest excited singlet and triplet states at the ground state geometry to be of π→π* (S(1), S(2), T(1), T(2)) and n→π* (S(3), T(3)) character. This order changes when the molecular structure in the electronically excited states is relaxed. Geometry relaxation has almost no effect on the energy of the S(1) and T(1) states (~0.02 eV). The relaxation effects on the energies of S(2) and T(2) are moderate (0.14-0.20 eV). The very small emission energy results in a very low fluorescence rate. While we were not able to locate the energetic minimum of the S(3) state, we found a non-planar minimum for the T(3) state with an energy which is very close to the energy of the S(1) minimum in the gas phase (0.04 eV above). When hydration effects are taken into account, the n→π* states S(3) and T(3) are strongly blueshifted (0.33 and 0.46 eV), while the π→π* states are only slightly affected (<0.06 eV). This journal is © The Royal Society of Chemistry and Owner Societies 2012

  15. Structural analysis consultation using artificial intelligence

    Science.gov (United States)

    Melosh, R. J.; Marcal, P. V.; Berke, L.

    1978-01-01

    The primary goal of consultation is definition of the best strategy to deal with a structural engineering analysis objective. The knowledge base to meet the need is designed to identify the type of numerical analysis, the needed modeling detail, and specific analysis data required. Decisions are constructed on the basis of the data in the knowledge base - material behavior, relations between geometry and structural behavior, measures of the importance of time and temperature changes - and user supplied specifics characteristics of the spectrum of analysis types, the relation between accuracy and model detail on the structure, its mechanical loadings, and its temperature states. Existing software demonstrated the feasibility of the approach, encompassing the 36 analysis classes spanning nonlinear, temperature affected, incremental analyses which track the behavior of structural systems.

  16. Effect of chemical fertilization and green manure on the abundance and community structure of ammonia oxidizers in a paddy soil

    Directory of Open Access Journals (Sweden)

    Yu Fang

    2015-12-01

    Full Text Available Ammonia oxidization is a critical step in the soil N cycle and can be affected by the fertilization regimes. Chinese milk-vetch (Astragalus sinicus L., MV is a major green manure of rice (Oryza sativa L. fields in southern China, which is recommended as an important agronomic practice to improve soil fertility. Soil chemical properties, abundance and community structures of ammonia-oxidizing bacteria (AOB and ammonia-oxidizing archaea (AOA in a MV-rice rotation field under different fertilization regimes were investigated. The field experiment included six treatments: control, without MV and chemical fertilizer (CK; 100% chemical fertilizer (NPK; 18 000 kg MV ha-1 plus 100% chemical fertilizer (NPKM1; 18 000 kg MV ha-1 plus 40% chemical fertilizer (NPKM2; 18 000 kg MV ha-1 alone (MV; and 18 000 kg MV ha-1 plus 40% chemical fertilizer plus straw (NPKMS. Results showed that NPKMS treatment could improve the soil fertility greatly although the application of 60% chemical fertilizer. The abundance of AOB only in the MV treatment had significant difference with the control; AOA were more abundant than AOB in all corresponding treatments. The NPKMS treatment had the highest AOA abundance (1.19 x 10(8 amoA gene copies g-1 and the lowest abundance was recorded in the CK treatment (3.21 x 10(7 amoA gene copies g-1. The abundance of AOA was significantly positively related to total N, available N, NH4+-N, and NO3--N. The community structure of AOA exhibited little variation among different fertilization regimes, whereas the community structure of AOB was highly responsive. Phylogenetic analysis showed that all AOB sequences were affiliated with Nitrosospira or Nitrosomonas and all AOA denaturing gradient gel electrophoresis (DGGE bands belonged to the soil and sediment lineage. These findings could be fundamental to improve our understanding of AOB and AOA in the N cycle in the paddy soil.

  17. Robustness Analysis of Timber Truss Structure

    DEFF Research Database (Denmark)

    Rajčić, Vlatka; Čizmar, Dean; Kirkegaard, Poul Henning

    2010-01-01

    The present paper discusses robustness of structures in general and the robustness requirements given in the codes. Robustness of timber structures is also an issues as this is closely related to Working group 3 (Robustness of systems) of the COST E55 project. Finally, an example of a robustness...... evaluation of a widespan timber truss structure is presented. This structure was built few years ago near Zagreb and has a span of 45m. Reliability analysis of the main members and the system is conducted and based on this a robustness analysis is preformed....

  18. Determination of air pollutants by nuclear chemical analysis

    International Nuclear Information System (INIS)

    Lesny, J.; Toelgyessy, J.

    1975-01-01

    Nuclear analytical methods are discussed with a view to their applicability in the determination of air pollutants. It is shown that some methods (use of radioactive kryptonates in automatic analyzers, application of activation analysis, X-ray fluorescence methods) are developed in theory and proven in practice in such an extent to be widely used in the near future in the control of the environment. Many other methods are becoming increasingly important for the solution of specific problems of environmental protection (such as the control of sudden environmental contamination in the proximity of chemical plants and industrial centers). (author)

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

    Energy Technology Data Exchange (ETDEWEB)

    Bharti, Amardeep, E-mail: abharti@pu.ac.in; Goyal, Navdeep [Department of Physics, Panjab University, Chandigarh, INDIA-160014 (India); Singh, Suman; Singla, M. L. [Agrionics, Central Scientific Instruments Organization, CSIR, Chandigarh, INDIA-160030 (India)

    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)

  20. Analysis of the chemical equilibrium of combustion at constant volume

    Directory of Open Access Journals (Sweden)

    Marius BREBENEL

    2014-04-01

    Full Text Available Determining the composition of a mixture of combustion gases at a given temperature is based on chemical equilibrium, when the equilibrium constants are calculated on the assumption of constant pressure and temperature. In this paper, an analysis of changes occurring when combustion takes place at constant volume is presented, deriving a specific formula of the equilibrium constant. The simple reaction of carbon combustion in pure oxygen in both cases (constant pressure and constant volume is next considered as example of application, observing the changes occurring in the composition of the combustion gases depending on temperature.

  1. Chemical analysis of dairy cattle feed from Brazil

    International Nuclear Information System (INIS)

    Luis Gustavo Cofani dos Santos; De Nadai Fernandes, E.A.; Marcio Arruda Bacchi; Lucimara Blumer; Gabriel Adrian Sarries; Fernando Barbosa Junior

    2009-01-01

    The bovine dairy cattle demand diets of high nutritional value being essential to know chemical composition of feed supplied to cows to achieve high levels of quality, safety and productivity of milk. Different roughages and concentrates from Minas Gerais and Rio Grande do Sul states, Brazil, were analyzed by instrumental neutron activation analysis (INAA) and inductively coupled plasma mass spectrometry (ICP-MS). Concentrate and roughage samples were differentiated by mass fractions of As, Ba, Mg, P, Rb and Sr. Samples of concentrate from both origins were differentiated by mass fractions of As, Cd, Co, Cr, Cs, Ni and Rb. (author)

  2. The Impact of Flow Injection on Modern Chemical Analysis

    DEFF Research Database (Denmark)

    Hansen, Elo Harald

    to implement procedures which previously were difficult or, actually, impossible to execute by conventional means. Clever examples are exploitation of bio-or chemiluminescence, methods relying on kinetic discrimination schemes, assay of metastable constituents, or the use of on-line separation......There is no doubt that Flow Injection Analysis (FIA) has had a profound impact on the ways and means that modern analytical chemical procedures are performed. This is amply reflected in the voluminous scientific literature, which by the middle of 2004 passed more than 14,500 FIA...

  3. Tissue chemical analysis with muonic X-rays

    International Nuclear Information System (INIS)

    Hutson, R.L.; Reidy, J.J.; Springer, K.; Daniel, H.; Knowles, H.B.

    1976-01-01

    The stopped muon channel at the Clinton P. Anderson Meson Physics Facility (LAMPF) was used as a source of muons for studying the elemental composition of tissue with muonic X rays. The X ray spectra from several types of tissue were used to determine the amounts of carbon, nitrogen, and oxygen present. These determinations agree with the results of more conventional chemical analysis. The results show that muonic X rays offer a non-invasive technique for determining the amounts of the more abundant elements present in selected regions of the body. (orig.) [de

  4. Physcio chemical analysis of browning inhibitors treated solanum turberosum powder

    International Nuclear Information System (INIS)

    Alizai, M.N.K.; Abid, H.

    2008-01-01

    White potatoes (Solanum turberosum) were procured from agriculture Research Institute Tarnab Farm Peshawar to use for the preparation of potato powder. The process involves sorting. Washing, peeling slicing, blanching, treating with poly phenol oxidase inhibitors, dehydration, grinding and packing. All these parameters used in process were standardized. Chemical analysis of fresh potato and potato powder were carried out. Microbiological examination, functional properties and storage life studies of the potato powder were also performed. The product prepared by drying in cabinet dryer at 55 C for 7 hours was off white colour potatoes chips which was grinded to make off white potato powder. The potato powder possessed taste and texture. (author)

  5. Treatment systems for liquid wastes generated in chemical analysis laboratories

    International Nuclear Information System (INIS)

    Linda Berrio; Oscar Beltran; Edison Agudelo; Santiago Cardona

    2012-01-01

    Nowadays, handling of liquid wastes from chemical analysis laboratories is posing problems to different public and private organizations because of its requirements of an integrated management. This article reviews various treatment technologies and its removal efficiencies in order to establish criteria for selecting the system and the appropriate variables to achieve research objectives as well as environmental sustainability. Review begins with a description of the problem and continues with the study of treatments for laboratory wastes. These technologies are segregated into physicochemical and biological treatments that comprise a variety of processes, some of which are considered in this review.

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

    Science.gov (United States)

    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...

  7. Fast analysis of narcotic drugs by optical chemical imaging

    International Nuclear Information System (INIS)

    Fisher, Michal; Bulatov, Vallery; Schechter, Israel

    2003-01-01

    A new technique is proposed for fast detection, identification and imaging of narcotic drugs in their solid phase. This technique, which requires only a tiny sample of a few microns, is based on microscopic chemical imaging. Minor sample preparation is required, and results are obtained within seconds. As far as we know, this is the most sensitive detection system available today for solid drugs. The technique can be applied for fast analysis of minute drug residues, and therefore is of considerable importance for forensic applications. It is shown that identification of drug traces in realistic matrixes is possible. Two main methods were applied in this study for detection of drugs and drug derivatives. The first method was based on direct detection and chemical imaging of the auto-fluorescence of the analyzed drugs. This method is applicable when the analyzed drug emits fluorescence under the experiment conditions, such as lysergic acid diethylamide (known as LSD). The second method was used for obtaining chemical imaging of drugs that do not fluoresce under the experiment conditions. In these cases fluorescent labeling dyes were applied to the examined samples (including the drug and the matrix). Both methods are simple and rapid, and require minor or no sample preparation at all. Detection limits are very low in the picogram range

  8. Dependence of the extraction capacity of neutral bidentate organophosphorus compounds on their structure: a quantum chemical study

    International Nuclear Information System (INIS)

    Sudarushkin, S.K.; Morgalyuk, V.P.; Tananaev, I.G.; Gribov, L.A.; Myasoedov, B.F.

    2006-01-01

    Correlations between the extraction capacities and molecular structures of organic phosphorus compounds (reagents for extraction of transplutonium elements from spent nuclear fuel) were studied using a quantum chemical approach. The results of calculations are in qualitative agreement with experimental data. The approach proposed can be used for analysis of the extraction properties of all classes of organic phosphorus compounds and also for prediction of the most efficient organic phosphorus extractants with preset properties [ru

  9. Some comments on misuse of terms related to chemical analysis

    International Nuclear Information System (INIS)

    Complet text of publication follows. I have been involved in scientific studies involving chemical analysis for more than 49 years. Over this period I have observed an increasing tendency to incorrect use of terms 'analysis' and 'determination' and the corresponding verbum forms. According to correct terminology in English, samples are analyzed, analytes (e.g., trace elements) are determined. However, too often expressions such as 'analysis of copper in blood' are seen in the literature, especially in papers written by non-chemists. The reason why I am raising this point at the present time in that I observed the problem in several recent titles of papers published over the last few years in the Journal of Radioanalytical and Nuclear Chemistry: Preconcentration and neutron activation analysis of thorium and uranium in natural waters. Use of activated carbon as pre-separation agent in NAA of selenium, cobalt and iodine. Recent developments in the analysis of transuranics (Np, Pu, Am) in sea water. Automated radiochemical analysis of total 99 Tc in aged nuclear waste processing streams. Photon activation analysis of carbon in glasses for fiber amplifiers by using the flow method for the rapid separation of 11 C. Preconcentration neutron activation analysis of lanthanides by cloudpoint extraction using PAN. Analysis of the chemical elements in leaves infected by fumagina by X-ray fluorescence technique. Rapid method for 226 Ra and 228 Ra analysis in water samples. The above list is far from exhaustive. I believe that this incorrect use of terminology should be avoided at least in the titles of scientific papers, in Journal of Radioanalytical and Nuclear Chemistry as well as in other scientific journals. In some of the above cases replacing 'of' with 'for the determination of', or just with 'for', would have solved the problem. In other cases it would be preferable to reverse the order of words in the sentence, such as e.g., 'Determination of selenium, cobalt and

  10. Comparison of descriptive sensory analysis and chemical analysis for oxidative changes in milk

    DEFF Research Database (Denmark)

    Hedegaard, R V; Kristensen, D; Nielsen, Jacob Holm

    2006-01-01

    and lipolytic changes occurring in the milk during chill storage for 4 d. Sensory analysis and chemical analysis showed high correlation between the typical descriptors for oxidation such as cardboard, metallic taste, and boiled milk and specific chemical markers for oxidation such as hexanal. Notably, primary......Oxidation in 3 types of bovine milk with different fatty acid profiles obtained through manipulation of feed was evaluated by analytical methods quantifying the content of potential antioxidants, the tendency of formation of free radicals, and the accumulation of primary and secondary oxidation...... products. The milk samples were evaluated in parallel by descriptive sensory analysis by a trained panel, and the correlation between the chemical analysis and the descriptive sensory analysis was evaluated. The fatty acid composition of the 3 types of milk was found to influence the oxidative...

  11. Structural Analysis Algorithms for Nanomaterials

    DEFF Research Database (Denmark)

    Larsen, Peter Mahler

    -strain interfaces. The stable, low-energy interfaces which are found as a result are intended for use in the design and construction of topological superconductors, which have important applications in quantum computing. Cluster expansion models are used to nd ground-state structures in gold-silver nanoparticles......, which are used in a variety of catalysis processes. In addition to this concrete application, theoretical methods are developed for the optimal construction of cluster expansion models, the exact determination of ground states in a large model, and the exhaustive determination of all possible ground...... states in a small model. Lastly, a method for nearly-optimal sampling of orientations is presented. Whilst this has many applications in science and engineering, the use-case described here is the indexing of diffraction patterns for experimental materials characterization. Signicantly improved sampling...

  12. Computer-aided structure analysis

    International Nuclear Information System (INIS)

    Szalontai, G.; Simon, Z.; Csapo, Z.; Farkas, M.; Pfeifer, Gy.

    1980-01-01

    The results obtained from the computer-aided interpretation of 13 C NMR and IR spectra using the artificial intelligence approach are presented. In its present state the output of the system is a list of functional groups which are resonable candidates for the final structural isomers. The input requires empirical formula, 13 C NMR data (off resonance data also) and IR spectral data. The confirmation of the presence of a functional group is based on comparison of the experimental data with the spectral properties of functional groups stored in a property matrix. If the molecular weight of the compounds studied is less or equal 500, the output contains usually 1.5-2.5 times more groups than really present, in most cases without the loss of the real ones. (author)

  13. At the brink of supercoloniality: genetic, behavioral and chemical assessments of population structure of the desert ant Cataglyphis niger

    Directory of Open Access Journals (Sweden)

    Maya eSaar

    2014-05-01

    Full Text Available The nesting habits of ants play an important role in structuring ant populations. They vary from monodomy, a colony occupies a single nest, via polydomy, a colony occupies multiple adjacent nests, to supercoloniality, a colony spans over large territories comprising dozen to thousands nests without having any boundaries. The population structure of the desert ant Cataglyphis niger, previously considered to form supercolonies, was studied using genetic, chemical and behavioral tools in plots of 50x50 meters at two distinct populations. At the Palmahim site, the plot comprised 15 nests that according to the genetic analysis constituted three colonies. Likewise at the Rishon Leziyyon site 14 nests constituted 5 genetic colonies. In both sites, both chemical analysis and the behavioral (aggression tests confirmed the colony genetic architecture. The behavioral tests also revealed that aggression between colonies within a population was higher than that exhibited between colonies of different populations, suggesting the occurrence of the nasty neighbor phenomenon. In contrast to supercolony structure previously reported in another population of this species, the presently studied populations were composed of polydomous colonies. However, both the genetic and chemical data revealed that the inter-colonial differences between sites were larger than those within site, suggesting some within-site population viscosity. Thus, C. niger exhibits flexible nesting characteristics, from polydomy to supercoloniality, and can be considered at the brink of supercoloniality. We attribute the differences in population structure among sites to the intensity of intraspecific competition.

  14. Structural analysis of fuel handling systems

    International Nuclear Information System (INIS)

    Lee, L.S.S.

    1996-01-01

    The purpose of this paper has three aspects: (i) to review 'why' and 'what' types of structural analysis, testing and report are required for the fuel handling systems according to the codes, or needed for design of a product, (ii) to review the input requirements for analysis and the analysis procedures, and (iii) to improve the communication between the analysis and other elements of the product cycle. The required or needed types of analysis and report may be categorized into three major groups: (i) Certified Stress Reports for design by analysis, (ii) Design Reports not required for certification and registration, but are still required by codes, and (iii) Design Calculations required by codes or needed for design. Input requirements for structural analysis include: design, code classification, loadings, and jurisdictionary boundary. Examples of structural analysis for the fueling machine head and support structure are given. For improving communication between the structural analysis and the other elements of the product cycle, some areas in the specification of design requirements and load rating are discussed. (author). 6 refs., 1 tab., 4 figs

  15. NAPS: Network Analysis of Protein Structures

    Science.gov (United States)

    Chakrabarty, Broto; Parekh, Nita

    2016-01-01

    Traditionally, protein structures have been analysed by the secondary structure architecture and fold arrangement. An alternative approach that has shown promise is modelling proteins as a network of non-covalent interactions between amino acid residues. The network representation of proteins provide a systems approach to topological analysis of complex three-dimensional structures irrespective of secondary structure and fold type and provide insights into structure-function relationship. We have developed a web server for network based analysis of protein structures, NAPS, that facilitates quantitative and qualitative (visual) analysis of residue–residue interactions in: single chains, protein complex, modelled protein structures and trajectories (e.g. from molecular dynamics simulations). The user can specify atom type for network construction, distance range (in Å) and minimal amino acid separation along the sequence. NAPS provides users selection of node(s) and its neighbourhood based on centrality measures, physicochemical properties of amino acids or cluster of well-connected residues (k-cliques) for further analysis. Visual analysis of interacting domains and protein chains, and shortest path lengths between pair of residues are additional features that aid in functional analysis. NAPS support various analyses and visualization views for identifying functional residues, provide insight into mechanisms of protein folding, domain-domain and protein–protein interactions for understanding communication within and between proteins. URL:http://bioinf.iiit.ac.in/NAPS/. PMID:27151201

  16. Structural Dynamics and Data Analysis

    Science.gov (United States)

    Luthman, Briana L.

    2013-01-01

    This project consists of two parts, the first will be the post-flight analysis of data from a Delta IV launch vehicle, and the second will be a Finite Element Analysis of a CubeSat. Shock and vibration data was collected on WGS-5 (Wideband Global SATCOM- 5) which was launched on a Delta IV launch vehicle. Using CAM (CAlculation with Matrices) software, the data is to be plotted into Time History, Shock Response Spectrum, and SPL (Sound Pressure Level) curves. In this format the data is to be reviewed and compared to flight instrumentation data from previous flights of the same launch vehicle. This is done to ensure the current mission environments, such as shock, random vibration, and acoustics, are not out of family with existing flight experience. In family means the peaks on the SRS curve for WGS-5 are similar to the peaks from the previous flights and there are no major outliers. The curves from the data will then be compiled into a useful format so that is can be peer reviewed then presented before an engineering review board if required. Also, the reviewed data will be uploaded to the Engineering Review Board Information System (ERBIS) to archive. The second part of this project is conducting Finite Element Analysis of a CubeSat. In 2010, Merritt Island High School partnered with NASA to design, build and launch a CubeSat. The team is now called StangSat in honor of their mascot, the mustang. Over the past few years, the StangSat team has built a satellite and has now been manifested for flight on a SpaceX Falcon 9 launch in 2014. To prepare for the final launch, a test flight was conducted in Mojave, California. StangSat was launched on a Prospector 18D, a high altitude rocket made by Garvey Spacecraft Corporation, along with their sister satellite CP9 built by California Polytechnic University. However, StangSat was damaged during an off nominal landing and this project will give beneficial insights into what loads the CubeSat experienced during the crash

  17. Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field

    Science.gov (United States)

    Nielsen, Jakob T.; Eghbalnia, Hamid R.; Nielsen, Niels Chr.

    2011-01-01

    The exquisite sensitivity of chemical shifts as reporters of structural information, and the ability to measure them routinely and accurately, gives great import to formulations that elucidate the structure-chemical-shift relationship. Here we present a new and highly accurate, precise, and robust formulation for the prediction of NMR chemical shifts from protein structures. Our approach, shAIC (shift prediction guided by Akaikes Information Criterion), capitalizes on mathematical ideas and an information-theoretic principle, to represent the functional form of the relationship between structure and chemical shift as a parsimonious sum of smooth analytical potentials which optimally takes into account short-, medium-, and long-range parameters in a nuclei-specific manner to capture potential chemical shift perturbations caused by distant nuclei. shAIC outperforms the state-of-the-art methods that use analytical formulations. Moreover, for structures derived by NMR or structures with novel folds, shAIC delivers better overall results; even when it is compared to sophisticated machine learning approaches. shAIC provides for a computationally lightweight implementation that is unimpeded by molecular size, making it an ideal for use as a force field. PMID:22293396

  18. Differentiation of chemical reaction activity of various carbon nanotubes using redox potential: Classification by physical and chemical structures.

    Science.gov (United States)

    Tsuruoka, Shuji; Matsumoto, Hidetoshi; Castranova, Vincent; Porter, Dale W; Yanagisawa, Takashi; Saito, Naoto; Kobayashi, Shinsuke; Endo, Morinobu

    2015-12-01

    The present study systematically examined the kinetics of a hydroxyl radical scavenging reaction of various carbon nanotubes (CNTs) including double-walled and multi-walled carbon nanotubes (DWCNTs and MWCNTs), and carbon nano peapods (AuCl 3 @DWCNT). The theoretical model that we recently proposed based on the redox potential of CNTs was used to analyze the experimental results. The reaction kinetics for DWCNTs and thin MWCNTs agreed well with the theoretical model and was consistent with each other. On the other hand, thin and thick MWCNTs behaved differently, which was consistent with the theory. Additionally, surface morphology of CNTs substantially influenced the reaction kinetics, while the doped particles in the center hollow parts of CNTs (AuCl 3 @DWCNT) shifted the redox potential in a different direction. These findings make it possible to predict the chemical and biological reactivity of CNTs based on the structural and chemical nature and their influence on the redox potential.

  19. Dynamic analysis and design of offshore structures

    CERN Document Server

    Chandrasekaran, Srinivasan

    2015-01-01

    This book  attempts to provide readers with an overall idea of various types of offshore platform geometries. It covers the various environmental loads encountered by these structures, a detailed description of the fundamentals of structural dynamics in a class-room style, estimate of damping in offshore structures and their applications in the preliminary analysis and design. Basic concepts of structural dynamics are emphasized through simple illustrative examples and exercises. Design methodologies and guidelines, which are FORM based concepts are explained through a few applied example structures. Each chapter also has tutorials and exercises for self-learning. A dedicated chapter on stochastic dynamics will help the students to extend the basic concepts of structural dynamics to this advanced domain of research. Hydrodynamic response of offshore structures with perforated members is one of the recent research applications, which is found to be one of the effective manner of retrofitting offshore structur...

  20. 13C-NMR chemical shift databases as a quick tool to evaluate structural models of humic substances

    DEFF Research Database (Denmark)

    Nyrop Albers, Christian; Hansen, Poul Erik

    2010-01-01

    Models for humic and fulvic acids are discussed based on 13C liquid state NMR spectra combined with results from elemental analysis and titration studies. The analysis of NMR spectra is based on a full reconstruction of the NMR spectrum done with help of 13C-NMR data bases by adding up chemical...... shifts of all substructures from the proposed models. A full reconstruction makes sure that all carbons are accounted for and enables on the negative side to discuss structural elements identified from recorded spectra of humic substances that cannot be observed in the simulated spectrum. On the positive...... side missing structural elements in the models can be suggested. A number of proposed structures for humic and fulvic acids are discussed based on the above analysis....

  1. Materials ``alchemy'': Shape-preserving chemical transformation of micro-to-macroscopic 3-D structures

    Science.gov (United States)

    Sandhage, Kenneth H.

    2010-06-01

    The scalable fabrication of nano-structured materials with complex morphologies and tailorable chemistries remains a significant challenge. One strategy for such synthesis consists of the generation of a solid structure with a desired morphology (a “preform”), followed by reactive conversion of the preform into a new chemistry. Several gas/solid and liquid/solid reaction processes that are capable of such chemical conversion into new micro-to-nano-structured materials, while preserving the macroscopic-to-microscopic preform morphologies, are described in this overview. Such shape-preserving chemical transformation of one material into another could be considered a modern type of materials “alchemy.”

  2. Chemical activity induces dynamical force with global structure in a reaction-diffusion-convection system.

    Science.gov (United States)

    Mahara, Hitoshi; Okada, Koichi; Nomura, Atsushi; Miike, Hidetoshi; Sakurai, Tatsunari

    2009-07-01

    We found a rotating global structure induced by the dynamical force of local chemical activity in a thin solution layer of excitable Belousov-Zhabotinsky reaction coupled with diffusion. The surface flow and deformation associated with chemical spiral waves (wavelength about 1 mm) represents a global unidirectional structure and a global tilt in the entire Petri dish (100 mm in diameter), respectively. For these observations, we scanned the condition of hierarchal pattern selection. From this result, the bromomalonic acid has an important role to induce the rotating global structure. An interaction between a reaction-diffusion process and a surface-tension-driven effect leads to such hierarchal pattern with different scales.

  3. Algorithm for advanced canonical coding of planar chemical structures that considers stereochemical and symmetric information.

    Science.gov (United States)

    Koichi, Shungo; Iwata, Satoru; Uno, Takeaki; Koshino, Hiroyuki; Satoh, Hiroko

    2007-01-01

    We describe a rigorous and fast algorithm for advanced canonical coding of planar chemical structures based on the algorithm of Faulon et al. (J. Chem. Inf. Comput. Sci. 2004, 44, 427-436). Our algorithm works well even for highly symmetric structures; moreover, an advantage of our algorithm includes providing a rigorous canonical numbering of atoms with a consideration of stereochemistry and recognizing symmetric moieties. The planar structural line notation with the canonical numbering is also fit for use with stereochemical line notation. These capabilities are usable for general purposes in chemical structural coding and are particularly essential for detecting equivalent atoms in NMR studies. This algorithm was implemented on a 13C NMR chemical shift prediction system CAST/CNMR. Applications of the algorithm to several organic compounds demonstrate the practical efficiency of the rigorous coding.

  4. Semantic Antinomies and Deep Structure Analysis

    Science.gov (United States)

    Zuber, Ryszard

    1975-01-01

    This article discusses constructions known as semantic antinomies, that is, the paradoxical results of false presuppositions, and how they can be dealt with by means of deep structure analysis. See FL 508 186 for availability. (CLK)

  5. Comprehensive risk analysis for structure type selection.

    Science.gov (United States)

    2010-04-01

    Optimization of bridge selection and design traditionally has been sought in terms of the finished structure. This study presents a : more comprehensive risk-based analysis that includes user costs and accidents during the construction phase. Costs f...

  6. Chemical structures of hydrazine-treated graphene oxide and generation of aromatic nitrogen doping.

    Science.gov (United States)

    Park, Sungjin; Hu, Yichen; Hwang, Jin Ok; Lee, Eui-Sup; Casabianca, Leah B; Cai, Weiwei; Potts, Jeffrey R; Ha, Hyung-Wook; Chen, Shanshan; Oh, Junghoon; Kim, Sang Ouk; Kim, Yong-Hyun; Ishii, Yoshitaka; Ruoff, Rodney S

    2012-01-24

    Chemically modified graphene platelets, produced via graphene oxide, show great promise in a variety of applications due to their electrical, thermal, barrier and mechanical properties. Understanding the chemical structures of chemically modified graphene platelets will aid in the understanding of their physical properties and facilitate development of chemically modified graphene platelet chemistry. Here we use (13)C and (15)N solid-state nuclear magnetic resonance spectroscopy and X-ray photoelectron spectroscopy to study the chemical structure of (15)N-labelled hydrazine-treated (13)C-labelled graphite oxide and unlabelled hydrazine-treated graphene oxide, respectively. These experiments suggest that hydrazine treatment of graphene oxide causes insertion of an aromatic N(2) moiety in a five-membered ring at the platelet edges and also restores graphitic networks on the basal planes. Furthermore, density-functional theory calculations support the formation of such N(2) structures at the edges and help to elucidate the influence of the aromatic N(2) moieties on the electronic structure of chemically modified graphene platelets.

  7. Microbiological and chemical analysis of land snails commercialised in Sicily

    Directory of Open Access Journals (Sweden)

    Antonello Cicero

    2015-05-01

    Full Text Available In this study 160 samples of snails belonging to the species Helix aspersa maxima and Helix aspersa muller were examined for chemical and microbiological analysis. Samples came from Greece and Poland. Results showed mean concentration of cadmium (0.35±0.036 mg/kg and lead (0.05±0.013 mg/kg much higher than the limit of detection. Mercury levels in both species were not detected. Microbiological analysis revealed the absence of Salmonella spp. and Clostridium spp. in both examined species. E. coli and K. oxytoca were observed in Helix aspersa maxima and Helix aspersa muller. Furthermore, one case of fungi positivity in samples of Helix aspersa muller was found. The reported investigations highlight the need to create and adopt a reference legislation to protect the health of consumers.

  8. Chemical analysis for waste management in paint industries

    International Nuclear Information System (INIS)

    Nawaz, Z.; Naveed, S.; Shiekh, N.A.; Sagheer, K.

    2005-01-01

    The chemical analysis of paint industries waste has been carried out; the main emission sources are the heating of raw materials and lacquer. Also the waste from other applications and production contains high concentration of heavy metals, VOC's, COD, TDS with notable acidity and alkalinity. Based on the analysis it was observed that the major losses of production could be minimized. Further toxic effects of the waste material can be minimized. In this reference measures to minimize production losses should be adopted along with the proper management. These laboratory results also lead to the areas of emissions and waste production during manufacturing process. Solutions have been proposed for process development and integrated waste minimization. (author)

  9. Valence XPS structure and chemical bond in Cs2UO2Cl4

    Directory of Open Access Journals (Sweden)

    Teterin Yury A.

    2016-01-01

    Full Text Available Quantitative analysis was done of the valence electrons X-ray photoelectron spectra structure in the binding energy (BE range of 0 eV to ~35 eV for crystalline dicaesium tetrachloro-dioxouranium (VI (Cs2UO2Cl4. This compound contains the uranyl group UO2. The BE and structure of the core electronic shells (~35 eV-1250 eV, as well as the relativistic discrete variation calculation results for the UO2Cl4(D4h cluster reflecting U close environment in Cs2UO2Cl4 were taken into account. The experimental data show that many-body effects due to the presence of cesium and chlorine contribute to the outer valence (0-~15 eV BE spectral structure much less than to the inner valence (~15 eV-~35 eV BE one. The filled U5f electronic states were theoretically calculated and experimentally confirmed to be present in the valence band of Cs2UO2Cl4. It corroborates the suggestion on the direct participation of the U5f electrons in the chemical bond. Electrons of the U6p atomic orbitals participate in formation of both the inner (IVMO and the outer (OVMO valence molecular orbitals (bands. The filled U6p and the O2s, Cl3s electronic shells were found to make the largest contributions to the IVMO formation. The molecular orbitals composition and the sequence order in the binding energy range 0 eV-~35 eV in the UO2Cl4 cluster were established. The experimental and theoretical data allowed a quantitative molecular orbitals scheme for the UO2Cl4 cluster in the BE range 0-~35 eV, which is fundamental for both understanding the chemical bond nature in Cs2UO2Cl4 and the interpretation of other X-ray spectra of Cs2UO2Cl4. The contributions to the chemical binding for the UO2Cl4 cluster were evaluated to be: the OVMO contribution - 76%, and the IVMO contribution - 24 %.

  10. Cosmetics chemical composition characterization by instrumental neutron activation analysis

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Ana Paula; Pereira, Gustavo Jose; Amaral, Angela Maria; Ferreira, Andrea Vidal, E-mail: ana_allves2008@hotmail.co [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil)

    2009-07-01

    Brazil is in the third position in the world's cosmetics market. It is an expanding and growing market where new products and manufacturing processes are in a constant and steady expansion. Therefore, it is mandatory that the composition of the products is well known in order to guarantee safety and quality of daily used cosmetics. The Brazilian National Health Surveillance Agency (ANVISA) has issued a resolution, RDC No. 48, March 16, 2006, which defines a 'List of Substances which can not be used in personal hygiene products, cosmetics and perfumes'. In this work, samples of locally manufactured and imported cosmetics (lipsticks, eye shadows, etc.) were analyzed using the Instrumental Neutron Activation Analysis technique. The samples were irradiated in the TRIGA IPR-R1 reactor of the Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN), on a 100kW thermal power, with a thermal neutron fluence rate about 8x10{sup 11}ncm{sup -2}s{sup -1}. The analysis has detected the chemical elements Br, Ba, Ga, Na, K, Sc, Fe, Cr, Zn, Sm, W, La, Rb, Cs, Ta, Ge, Co, U, Ti, V, Cl, Al, Mn and Cu. The concentrations of these elements are on a range from 5 to 3000mug.g{sup -1}. Some chemical elements observed in samples (Cl, Br, Cr, U) are included at ANVISA prohibitive list. (author)

  11. Chemical and spectroscopic analysis of lignin in isolated flax fibers.

    Science.gov (United States)

    Morrison, W H; Himmelsbach, D S; Akin, D E; Evans, J D

    2003-04-23

    The chemistry of pure flax fibers, free of contaminating nonfiber components, has not been determined. Fibers from the center sections of the stem of seed and fiber flax (Linum usitatissium L.), which had been retted after soaking in water and removal of the epidermis by hand, underwent chemical and spectroscopic analysis. Wet chemical analysis showed only trace indications of aromatics and no long chain fatty acids or alcohols in fibers. Pyrolysis mass spectroscopy (PyMS) and pyrolysis gas chromatography mass spectrometry (PyGCMS) showed only trace amounts of aromatic constituents that could be attributed to the presence of lignin. Mid-infrared (Mid-IR) and Raman spectroscopy of these fibers showed no aromatic compounds present. This study suggests that earlier work reporting the presence of lignin ranging from 1 to 4% may be the result of residual shive or epidermis/cuticle material remaining after the retting process which may be responsible for the favorable properties desired by the composites industry.

  12. Chemical Analysis of Wastewater from Unconventional Drilling Operations

    Directory of Open Access Journals (Sweden)

    Jonathan B. Thacker

    2015-04-01

    Full Text Available Trillions of liters of wastewater from oil and gas extraction are generated annually in the US. The contribution from unconventional drilling operations (UDO, such as hydraulic fracturing, to this volume will likely continue to increase in the foreseeable future. The chemical content of wastewater from UDO varies with region, operator, and elapsed time after production begins. Detailed chemical analyses may be used to determine its content, select appropriate treatment options, and identify its source in cases of environmental contamination. In this study, one wastewater sample each from direct effluent, a disposal well, and a waste pit, all in West Texas, were analyzed by gas chromatography-mass spectrometry, inductively coupled plasma-optical emission spectroscopy, high performance liquid chromatography-high resolution mass spectrometry, high performance ion chromatography, total organic carbon/total nitrogen analysis, and pH and conductivity analysis. Several compounds known to compose hydraulic fracturing fluid were detected among two of the wastewater samples including 2-butoxyethanol, alkyl amines, and cocamide diethanolamines, toluene, and o-xylene. Due both to its quantity and quality, proper management of wastewater from UDO will be essential.

  13. Stochastic analysis of Chemical Reaction Networks using Linear Noise Approximation.

    Science.gov (United States)

    Cardelli, Luca; Kwiatkowska, Marta; Laurenti, Luca

    2016-11-01

    Stochastic evolution of Chemical Reactions Networks (CRNs) over time is usually analyzed through solving the Chemical Master Equation (CME) or performing extensive simulations. Analysing stochasticity is often needed, particularly when some molecules occur in low numbers. Unfortunately, both approaches become infeasible if the system is complex and/or it cannot be ensured that initial populations are small. We develop a probabilistic logic for CRNs that enables stochastic analysis of the evolution of populations of molecular species. We present an approximate model checking algorithm based on the Linear Noise Approximation (LNA) of the CME, whose computational complexity is independent of the population size of each species and polynomial in the number of different species. The algorithm requires the solution of first order polynomial differential equations. We prove that our approach is valid for any CRN close enough to the thermodynamical limit. However, we show on four case studies that it can still provide good approximation even for low molecule counts. Our approach enables rigorous analysis of CRNs that are not analyzable by solving the CME, but are far from the deterministic limit. Moreover, it can be used for a fast approximate stochastic characterization of a CRN. Copyright © 2016 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

  14. Cosmetics chemical composition characterization by instrumental neutron activation analysis

    International Nuclear Information System (INIS)

    Alves, Ana Paula; Pereira, Gustavo Jose; Amaral, Angela Maria; Ferreira, Andrea Vidal

    2009-01-01

    Brazil is in the third position in the world's cosmetics market. It is an expanding and growing market where new products and manufacturing processes are in a constant and steady expansion. Therefore, it is mandatory that the composition of the products is well known in order to guarantee safety and quality of daily used cosmetics. The Brazilian National Health Surveillance Agency (ANVISA) has issued a resolution, RDC No. 48, March 16, 2006, which defines a 'List of Substances which can not be used in personal hygiene products, cosmetics and perfumes'. In this work, samples of locally manufactured and imported cosmetics (lipsticks, eye shadows, etc.) were analyzed using the Instrumental Neutron Activation Analysis technique. The samples were irradiated in the TRIGA IPR-R1 reactor of the Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN), on a 100kW thermal power, with a thermal neutron fluence rate about 8x10 11 ncm -2 s -1 . The analysis has detected the chemical elements Br, Ba, Ga, Na, K, Sc, Fe, Cr, Zn, Sm, W, La, Rb, Cs, Ta, Ge, Co, U, Ti, V, Cl, Al, Mn and Cu. The concentrations of these elements are on a range from 5 to 3000μg.g -1 . Some chemical elements observed in samples (Cl, Br, Cr, U) are included at ANVISA prohibitive list. (author)

  15. ULg Spectra: An Interactive Software Tool to Improve Undergraduate Students' Structural Analysis Skills

    Science.gov (United States)

    Agnello, Armelinda; Carre, Cyril; Billen, Roland; Leyh, Bernard; De Pauw, Edwin; Damblon, Christian

    2018-01-01

    The analysis of spectroscopic data to solve chemical structures requires practical skills and drills. In this context, we have developed ULg Spectra, a computer-based tool designed to improve the ability of learners to perform complex reasoning. The identification of organic chemical compounds involves gathering and interpreting complementary…

  16. Filamentary structure in chemical tracer distributions near the subtropical jet following a wave breaking event

    Directory of Open Access Journals (Sweden)

    J. Ungermann

    2013-10-01

    Full Text Available This paper presents a set of observations and analyses of trace gas cross sections in the extratropical upper troposphere/lower stratosphere (UTLS. The spatially highly resolved (≈0.5 km vertically and 12.5 km horizontally cross sections of ozone (O3, nitric acid (HNO3, and peroxyacetyl nitrate (PAN, retrieved from the measurements of the CRISTA-NF infrared limb sounder flown on the Russian M55-Geophysica, revealed intricate layer structures in the region of the subtropical tropopause break. The chemical structure in this region shows an intertwined stratosphere and troposphere. The observed filaments in all discussed trace gases are of a spatial scale of less than 0.8 km vertically and about 200 km horizontally across the jet stream. Backward trajectory calculations confirm that the observed filaments are the result of a breaking Rossby wave in the preceding days. An analysis of the trace gas relationships between PAN and O3 identifies four distinct groups of air mass: polluted subtropical tropospheric air, clean tropical upper-tropospheric air, the lowermost stratospheric air, and air from the deep stratosphere. The tracer relationships further allow the identification of tropospheric, stratospheric, and the transitional air mass made of a mixture of UT and LS air. Mapping of these air mass types onto the geo-spatial location in the cross sections reveals a highly structured extratropical transition layer (ExTL. Finally, the ratio between the measured reactive nitrogen species (HNO3 + PAN + ClONO2 and O3 is analysed to estimate the influence of tropospheric pollution on the extratropical UTLS. In combination, these diagnostics provide the first example of a multi-species two-dimensional picture of the inhomogeneous distribution of chemical species within the UTLS region. Since Rossby wave breaking occurs frequently in the region of the tropopause break, these observed fine-scale filaments are likely ubiquitous in the region. The

  17. The Pharmacophore Network: A Computational Method for Exploring Structure-Activity Relationships from a Large Chemical Data Set.

    Science.gov (United States)

    Métivier, Jean-Philippe; Cuissart, Bertrand; Bureau, Ronan; Lepailleur, Alban

    2018-04-18

    Historically, structure-activity relationship (SAR) analysis has focused on small sets of molecules, but in recent years, there has been increasing efforts to analyze the growing amount of data stored in public databases like ChEMBL. The pharmacophore network introduced herein is dedicated to the organization of a set of pharmacophores automatically discovered from a large data set of molecules. The network navigation allows to derive essential tasks of a drug discovery process, including the study of the relations between different chemical series, the analysis of the influence of additional chemical features on the compounds' activity, and the identification of diverse binding modes. This paper describes the method used to construct the pharmacophore network, and a case study dealing with BCR-ABL exemplifies its usage for large-scale SAR analysis. Thanks to a benchmarking study, we also demonstrate that the selection of a subset of representative pharmacophores can be used to conduct classification tasks.

  18. Using rhetorical structure in sentiment analysis

    NARCIS (Netherlands)

    Hogenboom, Alexander; Frasincar, Flavius; de Jong, Franciska M.G.; Kaymak, Uzay

    Automated sentiment analysis has become an active field of study with a broad applicability. One of the key open research issues lies in dealing with structural aspects of text when analyzing its conveyed sentiment. Recent work uses structural aspects of text in order to distinguish important text

  19. Synthesis, crystal structure, thermal analysis and dielectric ...

    Indian Academy of Sciences (India)

    In both the materials, the crystal structure has been determined by X-ray single crystal analysis at room temperature (293 K). The compound structures consist of K + (or NH 4 + ) cations and double chains of CdCl 6 octahedra sharing one edge extending along b -axis. The mixture of KA + /NH 4 + cations are located ...

  20. Fourier Analysis Of Vibrations Of Round Structures

    Science.gov (United States)

    Davis, Gary A.

    1990-01-01

    Fourier-series representation developed for analysis of vibrations in complicated, round structures like turbopump impellers. Method eliminates guesswork involved in characterization of shapes of vibrational modes. Easy way to characterize complicated modes, leading to determination of responsiveness of given mode to various forcing functions. Used in conjunction with finite-element numerical simulation of vibrational modes of structure.

  1. Rhetorical Structure Theory and Text Analysis

    Science.gov (United States)

    1989-11-01

    NO. NO. ACCESSION NO. 11. TITLE (include Security Clasification ) Rhetorical Structure Theory and Text Analysis (Unclassified) 12. PERSONAL AUTHOR(S...34Antithesis: A Study in Clause Combining and Discourse Structure ," in Ross Steele and Terry Threadgold (eds.), Language Topics: Essays in Honour of M

  2. Crystallographic Analysis and Structural Revision of a ...

    African Journals Online (AJOL)

    ABSTRACT. Single crystal X-ray analysis of a spiroterpenoid rearrangement product has revealed that its structure is, in fact, isomeric with the structure proposed previously – an observation that has significant mechanistic implications. KEYWORDS. Spiroterpenoid, rearrangement, X-ray crystallography, camphor derivative.

  3. Crystallographic Analysis and Structural Revision of a ...

    African Journals Online (AJOL)

    Single crystal X-ray analysis of a spiroterpenoid rearrangement product has revealed that its structure is, in fact, isomeric with the structure proposed previously – an observation that has significant mechanistic implications. Keywords: Spiroterpenoid, rearrangement, X-ray crystallography, camphor derivative.

  4. Covariance Structure Analysis: Seduced by Sophistication?

    Science.gov (United States)

    Wampold, Bruce E.

    1987-01-01

    Comments on Kerwin et al.'s article on covariance structure analysis (LISREL). Cautions that much effort must be made in developing the theory that describes the relationships among constructs and in establishing the measurement of these constructs before covariance structure is used. (ABB)

  5. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

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

  6. The relationship between chemical structure and dielectric properties of plasma-enhanced chemical vapor deposited polymer thin films

    Energy Technology Data Exchange (ETDEWEB)

    Jiang Hao [Materials Sci and Tech Applications, LLC, 409 Maple Springs Drive, Dayton OH 45458 (United States)]. E-mail: hao.jiang@wpafb.af.mil; Hong Lianggou [Materials Sci and Tech Applications, LLC, 409 Maple Springs Drive, Dayton OH 45458 (United States); Venkatasubramanian, N. [Research Institute, University of Dayton, 300 College Park, Dayton, OH 45469-0168 (United States); Grant, John T. [Research Institute, University of Dayton, 300 College Park, Dayton, OH 45469-0168 (United States); Eyink, Kurt [Air Force Research Laboratory, Materials Directorate, 3005 Hobson Way, Wright-Patterson Air Force Base, OH 45433-7707 (United States); Wiacek, Kevin [Air Force Research Laboratory, Propulsion Directorate, 1950 Fifth Street, Wright-Patterson Air Force Base, OH 45433-7251 (United States); Fries-Carr, Sandra [Air Force Research Laboratory, Propulsion Directorate, 1950 Fifth Street, Wright-Patterson Air Force Base, OH 45433-7251 (United States); Enlow, Jesse [Air Force Research Laboratory, Materials Directorate, 3005 Hobson Way, Wright-Patterson Air Force Base, OH 45433-7707 (United States); Bunning, Timothy J. [Air Force Research Laboratory, Materials Directorate, 3005 Hobson Way, Wright-Patterson Air Force Base, OH 45433-7707 (United States)

    2007-02-26

    Polymer dielectric films fabricated by plasma enhanced chemical vapor deposition (PECVD) have unique properties due to their dense crosslinked bulk structure. These spatially uniform films exhibit good adhesion to a variety of substrates, excellent chemical inertness, high thermal resistance, and are formed from an inexpensive, solvent-free, room temperature process. In this work, we studied the dielectric properties of plasma polymerized (PP) carbon-based polymer thin films prepared from two precursors, benzene and octafluorocyclobutane. Two different monomer feed locations, directly in the plasma zone or in the downstream region (DS) and two different pressures, 80 Pa (high pressure) or 6.7 Pa (low pressure), were used. The chemical structure of the PECVD films was examined by X-ray photoelectron spectroscopy and Fourier-transform infrared spectroscopy. The dielectric constant ({epsilon} {sub r}) and dielectric loss (tan {delta}) of the films were investigated over a range of frequencies up to 1 MHz and the dielectric strength (breakdown voltage) (F {sub b}) was characterized by the current-voltage method. Spectroscopic ellipsometry was performed to determine the film thickness and refractive index. Good dielectric properties were exhibited, as PP-benzene films formed in the high pressure, DS region showed a F{sub b} of 610 V/{mu}m, an {epsilon} {sub r} of 3.07, and a tan {delta} of 7.0 x 10{sup -3} at 1 kHz. The PECVD processing pressure has a significant effect on final film structure and the film's physical density has a strong impact on dielectric breakdown strength. Also noted was that the residual oxygen content in the PP-benzene films significantly affected the frequency dependences of the dielectric constant and loss.

  7. The relationship between chemical structure and dielectric properties of plasma-enhanced chemical vapor deposited polymer thin films

    International Nuclear Information System (INIS)

    Jiang Hao; Hong Lianggou; Venkatasubramanian, N.; Grant, John T.; Eyink, Kurt; Wiacek, Kevin; Fries-Carr, Sandra; Enlow, Jesse; Bunning, Timothy J.

    2007-01-01

    Polymer dielectric films fabricated by plasma enhanced chemical vapor deposition (PECVD) have unique properties due to their dense crosslinked bulk structure. These spatially uniform films exhibit good adhesion to a variety of substrates, excellent chemical inertness, high thermal resistance, and are formed from an inexpensive, solvent-free, room temperature process. In this work, we studied the dielectric properties of plasma polymerized (PP) carbon-based polymer thin films prepared from two precursors, benzene and octafluorocyclobutane. Two different monomer feed locations, directly in the plasma zone or in the downstream region (DS) and two different pressures, 80 Pa (high pressure) or 6.7 Pa (low pressure), were used. The chemical structure of the PECVD films was examined by X-ray photoelectron spectroscopy and Fourier-transform infrared spectroscopy. The dielectric constant (ε r ) and dielectric loss (tan δ) of the films were investigated over a range of frequencies up to 1 MHz and the dielectric strength (breakdown voltage) (F b ) was characterized by the current-voltage method. Spectroscopic ellipsometry was performed to determine the film thickness and refractive index. Good dielectric properties were exhibited, as PP-benzene films formed in the high pressure, DS region showed a F b of 610 V/μm, an ε r of 3.07, and a tan δ of 7.0 x 10 -3 at 1 kHz. The PECVD processing pressure has a significant effect on final film structure and the film's physical density has a strong impact on dielectric breakdown strength. Also noted was that the residual oxygen content in the PP-benzene films significantly affected the frequency dependences of the dielectric constant and loss

  8. Laser Induced Breakdown Spectroscopy applications to meteorites: Chemical analysis and composition profiles

    Science.gov (United States)

    Dell'Aglio, M.; De Giacomo, A.; Gaudiuso, R.; de Pascale, O.; Senesi, G. S.; Longo, S.

    2010-12-01

    A fast procedure for chemical analysis of different meteorites is presented, based on LIBS (Laser Induced Breakdown Spectroscopy). The technique is applied to several test cases (Dhofar 019, Dhofar 461, Sahara 98222, Toluca, Sikhote Alin and Campo del Cielo) and can be useful for rapid meteorite identification providing geologists with specific chemical information for meteorite classification. Concentration profiles of Fe, Ni and Co are simultaneously detected across the Widmanstätten structure of the iron meteorite Toluca with a view to determining cooling rates. The LIBS analysis of meteorites is also used as a laboratory test for analogous studies on the respective parent bodies (Mars, asteroids) in space exploration missions where one clear advantage of the proposed technique is that no direct contact with the sample is required.

  9. A Systems Biology Approach for Identifying Hepatotoxicant Groups Based on Similarity in Mechanisms of Action and Chemical Structure.

    Science.gov (United States)

    Hebels, Dennie G A J; Rasche, Axel; Herwig, Ralf; van Westen, Gerard J P; Jennen, Danyel G J; Kleinjans, Jos C S

    2016-01-01

    When evaluating compound similarity, addressing multiple sources of information to reach conclusions about common pharmaceutical and/or toxicological mechanisms of action is a crucial strategy. In this chapter, we describe a systems biology approach that incorporates analyses of hepatotoxicant data for 33 compounds from three different sources: a chemical structure similarity analysis based on the 3D Tanimoto coefficient, a chemical structure-based protein target prediction analysis, and a cross-study/cross-platform meta-analysis of in vitro and in vivo human and rat transcriptomics data derived from public resources (i.e., the diXa data warehouse). Hierarchical clustering of the outcome scores of the separate analyses did not result in a satisfactory grouping of compounds considering their known toxic mechanism as described in literature. However, a combined analysis of multiple data types may hypothetically compensate for missing or unreliable information in any of the single data types. We therefore performed an integrated clustering analysis of all three data sets using the R-based tool iClusterPlus. This indeed improved the grouping results. The compound clusters that were formed by means of iClusterPlus represent groups that show similar gene expression while simultaneously integrating a similarity in structure and protein targets, which corresponds much better with the known mechanism of action of these toxicants. Using an integrative systems biology approach may thus overcome the limitations of the separate analyses when grouping liver toxicants sharing a similar mechanism of toxicity.

  10. Structural, chemical and electrical characterisation of conductive graphene-polymer composite films

    Energy Technology Data Exchange (ETDEWEB)

    Brennan, Barry; Spencer, Steve J.; Belsey, Natalie A. [National Physical Laboratory, Teddington, TW11 0LW (United Kingdom); Faris, Tsegie [DZP Technologies Ltd., Future Business Centre, Cambridge, CB4 2HY (United Kingdom); Cronin, Harry [DZP Technologies Ltd., Future Business Centre, Cambridge, CB4 2HY (United Kingdom); Advanced Technology Institute (ATI), University of Surrey, Guildford, GU2 7XH (United Kingdom); Silva, S. Ravi P. [Advanced Technology Institute (ATI), University of Surrey, Guildford, GU2 7XH (United Kingdom); Sainsbury, Toby; Gilmore, Ian S. [National Physical Laboratory, Teddington, TW11 0LW (United Kingdom); Stoeva, Zlatka [DZP Technologies Ltd., Future Business Centre, Cambridge, CB4 2HY (United Kingdom); Pollard, Andrew J., E-mail: andrew.pollard@npl.co.uk [National Physical Laboratory, Teddington, TW11 0LW (United Kingdom)

    2017-05-01

    Graphical abstract: Secondary Ion Mass Spectrometry (SIMS) imaging of the dispersion of graphene within graphene-polymer composites using the Na{sup +} signal. - Highlights: • Relation of properties of graphene flakes with electrical properties of composite. • Standardised characterisation method for structural properties of graphene flakes. • Structural and chemical characterisation of commercial graphene flakes. • ToF-SIMS used to determine dispersion of graphene in polymer. - Abstract: Graphene poly-acrylic and PEDOT:PSS nanocomposite films were produced using two alternative commercial graphene powders to explore how the graphene flake dimensions and chemical composition affected the electrical performance of the film. A range of analytical techniques, including scanning electron microscopy (SEM), atomic force microscopy (AFM), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (ToF-SIMS), were employed to systematically analyse the initial graphene materials as well as the nanocomposite films. Electrical measurements indicated that the sheet resistance of the films was affected by the properties of the graphene flakes used. To further explore the composition of the films, ToF-SIMS mapping was employed and provided a direct means to elucidate the nature of the graphene dispersion in the films and to correlate this with the electrical analysis. These results reveal important implications for how the dispersion of the graphene material in films produced from printable inks can be affected by the type of graphene powder used and the corresponding effect on electrical performance of the nanocomposites. This work provides direct evidence for how accurate and comparable characterisation of the graphene material is required for real-world graphene materials to develop graphene enabled films and proposes a measurement protocol for comparing graphene materials that can be used for international

  11. Computational structural analysis and finite element methods

    CERN Document Server

    Kaveh, A

    2014-01-01

    Graph theory gained initial prominence in science and engineering through its strong links with matrix algebra and computer science. Moreover, the structure of the mathematics is well suited to that of engineering problems in analysis and design. The methods of analysis in this book employ matrix algebra, graph theory and meta-heuristic algorithms, which are ideally suited for modern computational mechanics. Efficient methods are presented that lead to highly sparse and banded structural matrices. The main features of the book include: application of graph theory for efficient analysis; extension of the force method to finite element analysis; application of meta-heuristic algorithms to ordering and decomposition (sparse matrix technology); efficient use of symmetry and regularity in the force method; and simultaneous analysis and design of structures.

  12. Cuticle Structure in Relation to Chemical Composition: Re-assessing the Prevailing Model.

    Science.gov (United States)

    Fernández, Victoria; Guzmán-Delgado, Paula; Graça, José; Santos, Sara; Gil, Luis

    2016-01-01

    The surface of most aerial plant organs is covered with a cuticle that provides protection against multiple stress factors including dehydration. Interest on the nature of this external layer dates back to the beginning of the 19th century and since then, several studies facilitated a better understanding of cuticular chemical composition and structure. The prevailing undertanding of the cuticle as a lipidic, hydrophobic layer which is independent from the epidermal cell wall underneath stems from the concept developed by Brongniart and von Mohl during the first half of the 19th century. Such early investigations on plant cuticles attempted to link chemical composition and structure with the existing technologies, and have not been directly challenged for decades. Beginning with a historical overview about the development of cuticular studies, this review is aimed at critically assessing the information available on cuticle chemical composition and structure, considering studies performed with cuticles and isolated cuticular chemical components. The concept of the cuticle as a lipid layer independent from the cell wall is subsequently challenged, based on the existing literature, and on new findings pointing toward the cell wall nature of this layer, also providing examples of different leaf cuticle structures. Finally, the need for a re-assessment of the chemical and structural nature of the plant cuticle is highlighted, considering its cell wall nature and variability among organs, species, developmental stages, and biotic and abiotic factors during plant growth.

  13. Polysaccharides from Arctium lappa L.: Chemical structure and biological activity.

    Science.gov (United States)

    Carlotto, Juliane; de Souza, Lauro M; Baggio, Cristiane H; Werner, Maria Fernanda de P; Maria-Ferreira, Daniele; Sassaki, Guilherme L; Iacomini, Marcello; Cipriani, Thales R

    2016-10-01

    The plant Arctium lappa L. is popularly used to relieve symptoms of inflammatory disorders. A crude polysaccharide fraction (SAA) resulting of aqueous extraction of A. lappa leaves showed a dose dependent anti-edematogenic activity on carrageenan-induced paw edema, which persisted for up to 48h. Sequential fractionation by ultrafiltration at 50kDa and 30kDa cut-off membranes yielded three fractions, namely RF50, RF30, and EF30. All these maintained the anti-edematogenic effect, but RF30 showed a more potent action, inhibiting 57% of the paw edema at a dose of 4.9mg/kg. The polysaccharide RF30 contained galacturonic acid, galactose, arabinose, rhamnose, glucose, and mannose in a 7:4:2:1:2:1 ratio and had a Mw of 91,000g/mol. Methylation analysis and NMR spectroscopy indicated that RF30 is mainly constituted by a type I rhamnogalacturonan branched by side chains of types I and II arabinogalactans, and arabinan. Copyright © 2016 Elsevier B.V. All rights reserved.

  14. An analysis of chemical ingredients network of Chinese herbal formulae for the treatment of coronary heart disease.

    Directory of Open Access Journals (Sweden)

    Fan Ding

    Full Text Available As a complex system, the complicated interactions between chemical ingredients, as well as the potential rules of interactive associations among chemical ingredients of traditional Chinese herbal formulae are not yet fully understood by modern science. On the other hand, network analysis is emerging as a powerful approach focusing on processing complex interactive data. By employing network approach in selected Chinese herbal formulae for the treatment of coronary heart disease (CHD, this article aims to construct and analyze chemical ingredients network of herbal formulae, and provide candidate herbs, chemical constituents, and ingredient groups for further investigation. As a result, chemical ingredients network composed of 1588 ingredients from 36 herbs used in 8 core formulae for the treatment of CHD was produced based on combination associations in herbal formulae. In this network, 9 communities with relative dense internal connections are significantly associated with 14 kinds of chemical structures with P<0.001. Moreover, chemical structural fingerprints of network communities were detected, while specific centralities of chemical ingredients indicating different levels of importance in the network were also measured. Finally, several distinct herbs, chemical ingredients, and ingredient groups with essential position in the network or high centrality value are recommended for further pharmacology study in the context of new drug development.

  15. Safety- and Risk Analysis Activities in Chemical Industry in Europe

    International Nuclear Information System (INIS)

    Kozine, Igor; Duijm, Nijs Jan; Lauridsen Kurt

    2001-01-01

    The current paper gives an overview of the legislation and the methods used in safety and risk management in the chemical industry within Europe and in particular within the European Union. The paper is based on a report that has been written for the SOS-1 project under the Nordic nuclear safety research (NKS). Safety- and risk-related matters in the process industry, in particular, in chemical, within the EU are subject to consideration at three levels: (1) EU legislation, (2) European/intemational standardisation, and (3) socio-economic analysis. EC Directives define the 'essential requirements', e.g., protection of health and safety, that must be fulfilled when goods are placed on the market or some industry is put into operation. The European standards bodies (CEN, CENELEC and ETSI) have the task of establishing the corresponding technical specifications, meeting the essential requirements of the Directives, compliance with which will provide a presumption of conformity with the essential requirements. Such specifications are referred to as 'harmonised standards'. Compliance with harmonised standards remains voluntary, and manufacturers are free to choose any other technical solution that provides compliance with the essential requirements. This view is stated in the 'New Approach' to technical harmonisation and standardisation (details can be found on the web page: http://europe.eu.int/comm/enterprise/newapproach/standardization/index .html). Standardisation as well as the regulation of technical risks is increasingly being undertaken at European or international level. The European legislator limits its role to the affirmation of overall objectives, and leaves it to the economic players to draw up the technical procedures and standards to specify in detail the ways and means of attaining them. Many countries have introduced requirements that new legislation and/or administrative regulations be subject to socio-economic analysis. In this respect there is a

  16. Molecule database framework: a framework for creating database applications with chemical structure search capability.

    Science.gov (United States)

    Kiener, Joos

    2013-12-11

    Research in organic chemistry generates samples of novel chemicals together with their properties and other related data. The involved scientists must be able to store this data and search it by chemical structure. There are commercial solutions for common needs like chemical registration systems or electronic lab notebooks. However for specific requirements of in-house databases and processes no such solutions exist. Another issue is that commercial solutions have the risk of vendor lock-in and may require an expensive license of a proprietary relational database management system. To speed up and simplify the development for applications that require chemical structure search capabilities, I have developed Molecule Database Framework. The framework abstracts the storing and searching of chemical structures into method calls. Therefore software developers do not require extensive knowledge about chemistry and the underlying database cartridge. This decreases application development time. Molecule Database Framework is written in Java and I created it by integrating existing free and open-source tools and frameworks. The core functionality includes:•Support for multi-component compounds (mixtures)•Import and export of SD-files•Optional security (authorization)For chemical structure searching Molecule Database Framework leverages the capabilities of the Bingo Cartridge for PostgreSQL and provides type-safe searching, caching, transactions and optional method level security. Molecule Database Framework supports multi-component chemical compounds (mixtures).Furthermore the design of entity classes and the reasoning behind it are explained. By means of a simple web application I describe how the framework could be used. I then benchmarked this example application to create some basic performance expectations for chemical structure searches and import and export of SD-files. By using a simple web application it was shown that Molecule Database Framework

  17. Structural Analysis in a Conceptual Design Framework

    Science.gov (United States)

    Padula, Sharon L.; Robinson, Jay H.; Eldred, Lloyd B.

    2012-01-01

    Supersonic aircraft designers must shape the outer mold line of the aircraft to improve multiple objectives, such as mission performance, cruise efficiency, and sonic-boom signatures. Conceptual designers have demonstrated an ability to assess these objectives for a large number of candidate designs. Other critical objectives and constraints, such as weight, fuel volume, aeroelastic effects, and structural soundness, are more difficult to address during the conceptual design process. The present research adds both static structural analysis and sizing to an existing conceptual design framework. The ultimate goal is to include structural analysis in the multidisciplinary optimization of a supersonic aircraft. Progress towards that goal is discussed and demonstrated.

  18. Protein structure similarity clustering (PSSC) and natural product structure as inspiration sources for drug development and chemical genomics

    NARCIS (Netherlands)

    Dekker, Frank J; Koch, Marcus A; Waldmann, Herbert; Dekker, Frans

    Finding small molecules that modulate protein function is of primary importance in drug development and in the emerging field of chemical genomics. To facilitate the identification of such molecules, we developed a novel strategy making use of structural conservatism found in protein domain

  19. Nonlinear structural analysis using integrated force method

    Indian Academy of Sciences (India)

    During the formulative period of structural analysis by matrix methods, earnest research was directed to automate the force ... (1973) for the analysis of discrete and continuous systems. IFM is a force method of .... (Nagabhushanam & Patnaik 1989) are being developed, which helps the use of efficient solution techniques for ...

  20. Impact analysis of composite aircraft structures

    Science.gov (United States)

    Pifko, Allan B.; Kushner, Alan S.

    1993-01-01

    The impact analysis of composite aircraft structures is discussed. Topics discussed include: background remarks on aircraft crashworthiness; comments on modeling strategies for crashworthiness simulation; initial study of simulation of progressive failure of an aircraft component constructed of composite material; and research direction in composite characterization for impact analysis.

  1. Structural Vibration Monitoring Using Cumulative Spectral Analysis

    Directory of Open Access Journals (Sweden)

    Satoru Goto

    2013-01-01

    Full Text Available This paper describes a resonance decay estimation for structural health monitoring in the presence of nonstationary vibrations. In structural health monitoring, the structure's frequency response and resonant decay characteristics are very important for understanding how the structure changes. Cumulative spectral analysis (CSA estimates the frequency decay by using the impulse response. However, measuring the impulse response of buildings is impractical due to the need to shake the building itself. In a previous study, we reported on system damping monitoring using cumulative harmonic analysis (CHA, which is based on CSA. The current study describes scale model experiments on estimating the hidden resonance decay under non-stationary noise conditions by using CSA for structural condition monitoring.

  2. Expanding the chemical space of polyketides through structure-guided mutagenesis of Vitis vinifera stilbene synthase.

    Science.gov (United States)

    Bhan, Namita; Cress, Brady F; Linhardt, Robert J; Koffas, Mattheos

    2015-08-01

    Several natural polyketides (PKs) have been associated with important pharmaceutical properties. Type III polyketide synthases (PKS) that generate aromatic PK polyketides have been studied extensively for their substrate promiscuity and product diversity. Stilbene synthase-like (STS) enzymes are unique in the type III PKS class as they possess a hydrogen bonding network, furnishing them with thioesterase-like properties, resulting in aldol condensation of the polyketide intermediates formed. Chalcone synthases (CHS) in contrast, lack this hydrogen-bonding network, resulting primarily in the Claisen condensation of the polyketide intermediates formed. We have attempted to expand the chemical space of this interesting class of compounds generated by creating structure-guided mutants of Vitis vinifera STS. Further, we have utilized a previously established workflow to quickly compare the wild-type reaction products to those generated by the mutants and identify novel PKs formed by using XCMS analysis of LC-MS and LC-MS/MS data. Based on this approach, we were able to generate 15 previously unreported PK molecules by exploring the substrate promiscuity of the wild-type enzyme and all mutants using unnatural substrates. These structures were specific to STSs and cannot be formed by their closely related CHS-like counterparts. Copyright © 2015 Elsevier B.V. and Société Française de Biochimie et Biologie Moléculaire (SFBBM). All rights reserved.

  3. Chemical synthesis, 3D structure, and ASIC binding site of the toxin mambalgin-2.

    Science.gov (United States)

    Schroeder, Christina I; Rash, Lachlan D; Vila-Farrés, Xavier; Rosengren, K Johan; Mobli, Mehdi; King, Glenn F; Alewood, Paul F; Craik, David J; Durek, Thomas

    2014-01-20

    Mambalgins are a novel class of snake venom components that exert potent analgesic effects mediated through the inhibition of acid-sensing ion channels (ASICs). The 57-residue polypeptide mambalgin-2 (Ma-2) was synthesized by using a combination of solid-phase peptide synthesis and native chemical ligation. The structure of the synthetic toxin, determined using homonuclear NMR, revealed an unusual three-finger toxin fold reminiscent of functionally unrelated snake toxins. Electrophysiological analysis of Ma-2 on wild-type and mutant ASIC1a receptors allowed us to identify α-helix 5, which borders on the functionally critical acidic pocket of the channel, as a major part of the Ma-2 binding site. This region is also crucial for the interaction of ASIC1a with the spider toxin PcTx1, thus suggesting that the binding sites for these toxins substantially overlap. This work lays the foundation for structure-activity relationship (SAR) studies and further development of this promising analgesic peptide. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure.

    Science.gov (United States)

    Thorwirth, Sven; Mück, Leonie Anna; Gauss, Jürgen; Tamassia, Filippo; Lattanzi, Valerio; McCarthy, Michael C

    2011-06-02

    Silicon oxysulfide, OSiS, and seven of its minor isotopic species have been characterized for the first time in the gas phase at high spectral resolution by means of Fourier transform microwave spectroscopy. The equilibrium structure of OSiS has been determined from the experimental data using calculated vibration-rotation interaction constants. The structural parameters (rO-Si = 1.5064 Å and rSi-S = 1.9133 Å) are in very good agreement with values from high-level quantum chemical calculations using coupled-cluster techniques together with sophisticated additivity and extrapolation schemes. The bond distances in OSiS are very short in comparison with those in SiO and SiS. This unexpected finding is explained by the partial charges calculated for OSiS via a natural population analysis. The results suggest that electrostatic effects rather than multiple bonding are the key factors in determining bonding in this triatomic molecule. The data presented provide the spectroscopic information needed for radio astronomical searches for OSiS.

  5. Local atomic structure and chemical order in amorphous SiGe:H and SiC:H alloys

    International Nuclear Information System (INIS)

    Pisarkiewicz, T.; Stapinski, T.

    1994-01-01

    The local structure and chemical ordering in amorphous hydrogenated silicon-germanium and silicon-carbon alloys were analyzed mainly with the help of extended x-ray absorption fine structure (EXAFS) spectroscopy, Raman scattering and electron diffraction. Ge-Ge and Ge-Si distances were found to be independent of concentration and the composition of the first coordination shell around Ge is consistent with a random mixing of the two species in a-Si 1-x Ge:H alloy. The first-coordination-shell average bond lengths for Si-Si and SiC in a-Si 1-x C x :H are also constant with concentration x and the comparison of the first coordination shell composition around Si with average concentration indicates that the alloys tends to be chemically ordered. The degree of crystallinity in microcrystalline Si films determined by EXAFS is in agreement with that obtained in Raman scattering analysis. (author). 16 refs, 5 figs

  6. Chemical structure, biosynthesis and synthesis of free and glycosylated pyridinolines formed by cross-link of bone and synovium collagen.

    Science.gov (United States)

    Anastasia, Luigi; Rota, Paola; Anastasia, Mario; Allevi, Pietro

    2013-09-21

    This review focuses on the chemical structure, biosynthesis and synthesis of free and glycosylated pyridinolines (Pyds), fluorescent collagen cross-links, with a pyridinium salt structure. Pyds derive from the degradation of bone collagen and have attracted attention for their use as biochemical markers of bone resorption and to assess fracture risk prediction in persons suffering from osteoporosis, bone cancer and other bone or collagen diseases. We consider and critically discuss all reported syntheses of free and glycosylated Pyds evidencing an unrevised chemistry, original and of general utility, analysis of which allows us to also support a previously suggested non-enzymatic formation of Pyds in collagen better rationalizing and justifying the chemical events.

  7. Chemical analysis of outgassing contaminants on spacecraft surfaces

    Science.gov (United States)

    Mcnutt, R. C.

    1973-01-01

    Methods for analyzing and characterizing outgassing contaminants from such materials as RTV 501 potting compound and S 13 G paint are presented. Fractional distillation of a gross distillate from RTV 501 rubber was carried out and the distilled fractions examined as to their ultraviolet and infrared spectra by gas liquid chromatography. A sensitive technique for structural analysis and molecular identification was found to consist of a gas chromatography-mass spectroscopy system, which was determined to be economically unfeasible at present.

  8. Hyperspectral analysis for extraction of chemical characteristics in dehydrated bones

    Directory of Open Access Journals (Sweden)

    Carolina Blanch-Perez-del-Notario

    2017-09-01

    Full Text Available Gelatin, a valuable commodity in food processing, pharmaceuticals and photography, is produced by boiling the connective tissues, bones and skins of animals. To be able to predict the quality of the resulting gelatin, a number of parameters, such as percentage of fat, protein, water and mineral content, are measured in the raw bones. We evaluate in this paper whether hyperspectral imaging can perform the required fast and accurate prediction of these parameters based on the spectral response of bone samples. This would allow replacing the time-consuming chemical analysis. The spectral response of nine different bone batches in the 600–1000 nm range (Vis-NIR is correlated by means of Partial Least Square regression with the measured parameters. Our results show that high prediction accuracy can be obtained for all measured parameters based on the Vis-NIR spectral response. We can then conclude that hyperspectral imaging is a promising metric for the estimation of these chemical characteristics.

  9. ANALYSIS OF THERMAL-CHEMICAL CHARACTERISTICS OF BIOMASS ENERGY PELLETS

    Directory of Open Access Journals (Sweden)

    Zorica Gluvakov

    2014-09-01

    Full Text Available In modern life conditions, when emphasis is on environmental protection and sustainable development, fuels produced from biomass are increasingly gaining in importance, and it is necessary to consider the quality of end products obtained from biomass. Based on the existing European standards, collected literature and existing laboratory methods, this paper presents results of testing individual thermal - chemical properties of biomass energy pellets after extrusion and cooling the compressed material. Analysing samples based on standard methods, data were obtained on the basis of which individual thermal-chemical properties of pellets were estimated. Comparing the obtained results with the standards and literature sources, it can be said that moisture content, ash content and calorific values are the most important parameters for quality analysis which decide on applicability and use-value of biomass energy pellets, as biofuel. This paper also shows the impact of biofuels on the quality of environmental protection. The conclusion provides a clear statement of quality of biomass energy pellets.

  10. Surface Nano Structures Manufacture Using Batch Chemical Processing Methods for Tooling Applications

    DEFF Research Database (Denmark)

    Tosello, Guido; Calaon, Matteo; Gavillet, J.

    2011-01-01

    The patterning of large surface areas with nano structures by using chemical batch processes to avoid using highenergy intensive nano machining processes was investigated. The capability of different surface treatment methods of creating micro and nano structured adaptable mould inserts...... for subsequent polymer replication by injection moulding was analyzed. New tooling solutions to produce nano structured mould surfaces were investigated. Experiments based on three different chemical-based-batch techniques to establish surface nano (i.e. sub-μm) structures on large areas were performed. Three...... approaches were selected: (1) using Ø500 nm nano beads deposition for direct patterning of a 4” silicon wafer; (2) using Ø500 nm nano beads deposition as mask for 4” silicon wafer etching and subsequent nickel electroplating; (3) using the anodizing process to produce Ø500 nm structures on a 30x80 mm2...

  11. Numerical Limit Analysis of Reinforced Concrete Structures

    DEFF Research Database (Denmark)

    Larsen, Kasper Paaske

    For more than half a century, limit state analysis based on the extremum principles have been used to assess the load bearing capacity of reinforced concrete structures. Extensi- ve research within the field has lead to several techniques for performing such analysis manually. While these manual...... methods provide engineers with valuable tools for limit sta- te analysis, their application becomes difficult with increased structural complexity. The main challenge is to solve the optimization problem posed by the extremum principles. This thesis is a study of how numerical methods can be used to solve...... limit state analysis problems. The work focuses on determination of the load bearing capacity of reinforced concrete structures by employing the lower bound theorem and a finite element method using equilibrium elements is developed. The recent year’s development within the field of convex optimization...

  12. Integrated analysis of seaweed components during seasonal fluctuation by data mining across heterogeneous chemical measurements with network visualization.

    Science.gov (United States)

    Ito, Kengo; Sakata, Kenji; Date, Yasuhiro; Kikuchi, Jun

    2014-01-21

    Biological information is intricately intertwined with several factors. Therefore, comprehensive analytical methods such as integrated data analysis, combining several data measurements, are required. In this study, we describe a method of data preprocessing that can perform comprehensively integrated analysis based on a variety of multimeasurement of organic and inorganic chemical data from Sargassum fusiforme and explore the concealed biological information by statistical analyses with integrated data. Chemical components including polar and semipolar metabolites, minerals, major elemental and isotopic ratio, and thermal decompositional data were measured as environmentally responsive biological data in the seasonal variation. The obtained spectral data of complex chemical components were preprocessed to isolate pure peaks by removing noise and separating overlapping signals using the multivariate curve resolution alternating least-squares method before integrated analyses. By the input of these preprocessed multimeasurement chemical data, principal component analysis and self-organizing maps of integrated data showed changes in the chemical compositions during the mature stage and identified trends in seasonal variation. Correlation network analysis revealed multiple relationships between organic and inorganic components. Moreover, in terms of the relationship between metal group and metabolites, the results of structural equation modeling suggest that the structure of alginic acid changes during the growth of S. fusiforme, which affects its metal binding ability. This integrated analytical approach using a variety of chemical data can be developed for practical applications to obtain new biochemical knowledge including genetic and environmental information.

  13. Identification of Lilial as a fragrance sensitizer in a perfume by bioassay-guided chemical fractionation and structure-activity relationships.

    Science.gov (United States)

    Arnau, E G; Andersen, K E; Bruze, M; Frosch, P J; Johansen, J D; Menné, T; Rastogi, S C; White, I R; Lepoittevin, J P

    2000-12-01

    Fragrance materials are among the most common causes of allergic contact dermatitis. The aim of this study was to identify in a perfume fragrance allergens not included in the fragrance mix, by use of bioassay-guided chemical fractionation and chemical analysis/structure-activity relationships (SARs). The basis for the investigation was a 45-year-old woman allergic to her own perfume. She had a negative patch test to the fragrance mix and agreed to participate in the study. Chemical fractionation of the perfume concentrate was used for repeated patch testing and/or repeated open application test on the pre-sensitized patient. The chemical composition of the fractions giving a positive patch-test response and repeated open application test reactions was obtained by gas chromatography-mass spectrometry. From the compounds identified, those that contained a "structural alert" in their chemical structure, indicating an ability to modify skin proteins and thus behave as a skin sensitizer, were tested on the patient. The patient reacted positively to the synthetic fragrance p-t-butyl-alpha-methylhydrocinnamic aldehyde (Lilial), a widely used fragrance compound not present in the fragrance mix. The combination of bioassay-guided chemical fractionation and chemical analysis/structure-activity relationships seems to be a valuable tool for the investigation of contact allergy to fragrance materials.

  14. Chemical analysis of ancient relicts in the Milky Way disk

    Directory of Open Access Journals (Sweden)

    Tautvaišienė G.

    2012-02-01

    Full Text Available We present detailed analysis of two groups of F- and G- type stars originally found to have similarities in their orbital parameters. The distinct kinematic properties suggest that they might originate from ancient accretion events in the Milky Way. From high resolution spectra taken with the spectrograph FIES at the Nordic Optical Telescope, La Palma, we determined abundances of oxygen, alpha- and r-process elements. Our results indicate that the sample of investigated stars is chemically homogeneous and the abundances of oxygen, alpha and r-process elements are overabundant in comparison with Galactic disk dwarfs. This provides the additional evidence that those stellar groups had the common formation and possible origin from disrupted satellites.

  15. Chemical analysis of ancient relicts in the Milky Way disk

    Science.gov (United States)

    Stonkutė, E.; Ženovienė, R.; Tautvaišienė, G.; Nordström, B.

    2012-02-01

    We present detailed analysis of two groups of F- and G- type stars originally found to have similarities in their orbital parameters. The distinct kinematic properties suggest that they might originate from ancient accretion events in the Milky Way. From high resolution spectra taken with the spectrograph FIES at the Nordic Optical Telescope, La Palma, we determined abundances of oxygen, alpha- and r-process elements. Our results indicate that the sample of investigated stars is chemically homogeneous and the abundances of oxygen, alpha and r-process elements are overabundant in comparison with Galactic disk dwarfs. This provides the additional evidence that those stellar groups had the common formation and possible origin from disrupted satellites.

  16. Pooled calibrations and retainment of outliers improve chemical analysis

    DEFF Research Database (Denmark)

    Andersen, Jens; Alfaloje, Haedar S.H.

    2012-01-01

    Analytical chemistry has a large responsibility in society, and credibility and reliability are important concepts associated with chemical analysis. Metrology and Quality Assurance (QA) are key areas of interest in contemporary research. Quality in measurements is illustrated by a series...... of experiments with several analytical technologies comprising of ICP-MS, GC-MS and AAS. The scientific methodology relies on the concept of reproducibility that depends on type of analyte and type of apparatus. By applying the principle of pooled calibrations it is shown that the performance of the apparatus...... indicate that the procedures outlined in the Eurachem/CITAC Guide are of tremendous value to analytical sciences because they direct researcher's attention towards the concept of consensus values rather than towards true values. Introduction of certified reference materials (CRM’s) in metrology has...

  17. Noodle based analytical devices for cost effective green chemical analysis.

    Science.gov (United States)

    Kiwfo, Kanokwan; Wongwilai, Wasin; Paengnakorn, Pathinan; Boonmapa, Sasithorn; Sateanchok, Suphasinee; Grudpan, Kate

    2018-05-01

    Noodle based analytical devices are proposed for cost effective green chemical analysis. Two noodle based analytical platforms have been examined. Conditions for flow with laminar behaviors could be established. Detection may be via a webcam camera or a flatbed scanner. Acid-base reactions were chosen as a model study. The assays of acetic acid and sodium hydroxide were investigated. Apart from bromothymol blue, simple aqueous extract of butterfly pea flower was used as a natural reagent. Another model was the assay of copper (Cu 2+ ) which was based on the redox reaction of copper (Cu 2+ ) with iodide to produce tri-iodide forming brown/black product with starch which already exists in the noodle platform. Demonstration to apply the noodle platforms for real samples was made. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. [Quality assurance of the chemical analysis measurements of foods].

    Science.gov (United States)

    Matsuda, Rieko

    2012-01-01

    This document outlined the quality assurance of measurements in the chemical analysis practiced in the food testing in Japan. The quality required for a measurement is the confidence, but necessary degree of confidence is dependent on the intended use of the measurement. The recognition of the purpose of measurement is important in quality assurance of measurements. Once the required quality is decided, the quality of the measurement is assured by various quality assurance means. The international documents about quality assurance of measurement are introduced in this document, as well as the domestic notifications enforced in Japan. Means such as the validation of analytical method and the internal quality control are explained. The concept of the measurement uncertainty is also introduced.

  19. Analysis of latent structures in linear systems

    DEFF Research Database (Denmark)

    Høskuldsson, Agnar

    2004-01-01

    In chemometrics the emphasis is on latent structure models. The latent structure is the part of the data that the modeling task is based upon. This paper is addressing some fundamental issues, when latent structures are used. The paper consists of three parts. The first part is concerned defining...... the latent structure of a linear model. Here the ‘atomic’ parts of the algorithms that generate the latent structure for linear models are analyzed. It is shown how the PLS algorithm fits within this way of presenting the numerical procedures. The second part is concerning graphic illustrations...... to use for deciding if single or multiple latent structures should be used. The last part is about choosing the variables that should be used in the analysis. The traditional procedures to select variables to include in the model are presented and the insufficiencies of such approaches are demonstrated...

  20. Denaturation of collagen structures and their transformation under the physical and chemical effects

    Science.gov (United States)

    Ivankin, A.; Boldirev, V.; Fadeev, G.; Baburina, M.; Kulikovskii, A.; Vostrikova, N.

    2017-11-01

    The process of denaturation of collagen structures under the influence of physical and chemical factors play an important role in the manufacture of food technology and the production of drugs for medicine and cosmetology. The paper discussed the problem of the combined effects of heat treatment, mechanical dispersion and ultrasonic action on the structural changes of the animal collagen in the presence of weak protonated organic acids. Algorithm combined effects of physical and chemical factors as a result of the formation of the technological properties of products containing collagen has been shown.

  1. The Role of Physical-Chemical Factors in Structuring Subtidal Marine and Estuarine Benthos.

    Science.gov (United States)

    1983-06-01

    mollusk shells (shell hash), and other detrital frag- ments such as ostracods, foraminifera tests, fecal pel- lets, and sponge spicules (Kirtley and...Al A11 81 11 ROLE O P YSICAL CHEMICAL FACIORS IN STRUCTURING 4 SBTIAL MARINE AND..U) ARMY ENG NEER WATERWAY EXAPERIMENT STAAION I CKSBURG NIS ENVIR...CHEMICAL US A 0yC.op FACTORS IN STRUCTURING SUBTIDAL of Eng r MARINE AND ESTUARINE BENTHOS by David R. Kendall 0’) Environmental Laboratory T. U. S. Army

  2. Forward and Inverse Analysis of Chemical Transport Models

    Science.gov (United States)

    Ruiz-Lapuente, Pilar

    Assessing the discrepancy between modeled and observed distributions of aerosols is a persistent problem on many scales. Tools for analyzing the evolution of aerosol size distributions using the adjoint method are presented in idealized box model calculations. The ability to recover information about aerosol growth rates and initial size distributions is assessed given a range of simulated observations of evolving systems. While such tools alone could facilitate analysis of chamber measurements, improving estimates of aerosol sources on regional and global scales requires explicit consideration of many additional chemical and physical processes that govern secondary formation of atmospheric aerosols from emissions of gas-phase precursors. The adjoint of the global chemical transport model GEOS-Chem is derived, affording detailed analysis of the relationship between gas-phase aerosol precursor emissions (SOx, NOx and NH 3) and the subsequent distributions of sulfate - ammonium - nitrate aerosol. Assimilation of surface measurements of sulfate and nitrate aerosol is shown to provide valuable constraints on emissions of ammonia. Adjoint sensitivities are used to propose strategies for air quality control, suggesting, for example, that reduction of SOx emissions in the summer and NH3 emissions in the winter would most effectively reduce non-attainment of aerosol air quality standards. The ability of this model to estimate global distributions of carbonaceous aerosol is also addressed. Based on new yield data from environmental chamber studies, mechanisms for incorporating the dependence of secondary organic aerosol (SOA) formation on NOx concentrations are developed for use in global models. When NOx levels are appropriately accounted for, it is demonstrated that sources such as isoprene and aromatics, previously neglected as sources of aerosol in global models, significantly contribute to predicted SOA burdens downwind of polluted areas (owing to benzene and toluene

  3. Chemical analysis and potential health risks of hookah charcoal

    Energy Technology Data Exchange (ETDEWEB)

    Elsayed, Yehya, E-mail: yelsayed@aus.edu; Dalibalta, Sarah, E-mail: sdalibalta@aus.edu; 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. - Highlights: • Hookah charcoals, mainly synthetic brands, contains trace/heavy metals in concentrations exceeding those in cigarettes. • The concentration of lead in synthetic charcoal briquettes may impose adverse effects on human health. • The amount of nitrogen in synthetic charcoal is comparable to that reported in cigarettes. • Chemical profiling of smoke emitted from hookah charcoal reveals many compounds associated with potential health risks.

  4. A detailed pathway analysis of the chemical reaction system generating the Martian vertical ozone profile

    Science.gov (United States)

    Stock, Joachim W.; Blaszczak-Boxe, Christopher S.; Lehmann, Ralph; Grenfell, J. Lee; Patzer, A. Beate C.; Rauer, Heike; Yung, Yuk L.

    2017-07-01

    Atmospheric chemical composition is crucial in determining a planet's atmospheric structure, stability, and evolution. Attaining a quantitative understanding of the essential chemical mechanisms governing atmospheric composition is nontrivial due to complex interactions between chemical species. Trace species, for example, can participate in catalytic cycles - affecting the abundance of major and other trace gas species. Specifically, for Mars, such cycles dictate the abundance of its primary atmospheric constituent, carbon dioxide (CO2), but also for one of its trace gases, ozone (O3). The identification of chemical pathways/cycles by hand is extremely demanding; hence, the application of numerical methods, such as the Pathway Analysis Program (PAP), is crucial to analyze and quantitatively exemplify chemical reaction networks. Here, we carry out the first automated quantitative chemical pathway analysis of Mars' atmosphere with respect to O3. PAP was applied to JPL/Caltech's 1-D updated photochemical Mars model's output data. We determine all significant chemical pathways and their contribution to O3 production and consumption (up to 80 km) in order to investigate the mechanisms causing the characteristic shape of the O3 volume mixing ratio profile, i.e. a ground layer maximum and an ozone layer at ∼50 km. These pathways explain why an O3 layer is present, why it is located at that particular altitude and what the different processes forming the near-surface and middle atmosphere O3 maxima are. Furthermore, we show that the Martian atmosphere can be divided into two chemically distinct regions according to the O(3P):O3 ratio. In the lower region (below approximately 24 km altitude) O3 is the most abundant Ox (= O3 + O(3P)) species. In the upper region (above approximately 24 km altitude), where the O3 layer is located, O(3P) is the most abundant Ox species. Earlier results concerning the formation of O3 on Mars can now be explained with the help of chemical

  5. Biosynthesis, Chemical Structure, and Structure-Activity Relationship of Orfamide Lipopeptides Produced by Pseudomonas protegens and Related Species

    Science.gov (United States)

    Ma, Zongwang; Geudens, Niels; Kieu, Nam P.; Sinnaeve, Davy; Ongena, Marc; Martins, José C.; Höfte, Monica

    2016-01-01

    Orfamide-type cyclic lipopeptides (CLPs) are biosurfactants produced by Pseudomonas and involved in lysis of oomycete zoospores, biocontrol of Rhizoctonia and insecticidal activity against aphids. In this study, we compared the biosynthesis, structural diversity, in vitro and in planta activities of orfamides produced by rhizosphere-derived Pseudomonas protegens and related Pseudomonas species. Genetic characterization together with chemical identification revealed that the main orfamide compound produced by the P. protegens group is orfamide A, while the related strains Pseudomonas sp. CMR5c and CMR12a produce orfamide B. Comparison of orfamide fingerprints led to the discovery of two new orfamide homologs (orfamide F and orfamide G) in Pseudomonas sp. CMR5c. The structures of these two CLPs were determined by nuclear magnetic resonance (NMR) and mass spectrometry (MS) analysis. Mutagenesis and complementation showed that orfamides determine the swarming motility of parental Pseudomonas sp. strain CMR5c and their production was regulated by luxR type regulators. Orfamide A and orfamide B differ only in the identity of a single amino acid, while orfamide B and orfamide G share the same amino acid sequence but differ in length of the fatty acid part. The biological activities of orfamide A, orfamide B, and orfamide G were compared in further bioassays. The three compounds were equally active against Magnaporthe oryzae on rice, against Rhizoctonia solani AG 4-HGI in in vitro assays, and caused zoospore lysis of Phytophthora and Pythium. Furthermore, we could show that orfamides decrease blast severity in rice plants by blocking appressorium formation in M. oryzae. Taken all together, our study shows that orfamides produced by P. protegens and related species have potential in biological control of a broad spectrum of fungal plant pathogens. PMID:27065956

  6. Application of chemical structure and bonding of actinide oxide materials for forensic science

    International Nuclear Information System (INIS)

    Wilkerson, Marianne Perry

    2010-01-01

    We are interested in applying our understanding of actinide chemical structure and bonding to broaden the suite of analytical tools available for nuclear forensic analyses. Uranium- and plutonium-oxide systems form under a variety of conditions, and these chemical species exhibit some of the most complex behavior of metal oxide systems known. No less intriguing is the ability of AnO 2 (An: U, Pu) to form non-stoichiometric species described as AnO 2+x . Environmental studies have shown the value of utilizing the chemical signatures of these actinide oxide materials to understand transport following release into the environment. Chemical speciation of actinide-oxide samples may also provide clues as to the age, source, or process history of the material. The scientific challenge is to identify, measure and understand those aspects of speciation of actinide analytes that carry information about material origin and history most relevant to forensics. Here, we will describe our efforts in material synthesis and analytical methods development that we will use to provide the fundamental science to characterize actinide oxide molecular structures for forensic science. Structural properties and initial results to measure structural variability of uranium oxide samples using synchrotron-based X-ray Absorption Fine Structure will be discussed.

  7. Application of chemical structure and bonding of actinide oxide materials for forensic science

    Energy Technology Data Exchange (ETDEWEB)

    Wilkerson, Marianne Perry [Los Alamos National Laboratory

    2010-01-01

    We are interested in applying our understanding of actinide chemical structure and bonding to broaden the suite of analytical tools available for nuclear forensic analyses. Uranium- and plutonium-oxide systems form under a variety of conditions, and these chemical species exhibit some of the most complex behavior of metal oxide systems known. No less intriguing is the ability of AnO{sub 2} (An: U, Pu) to form non-stoichiometric species described as AnO{sub 2+x}. Environmental studies have shown the value of utilizing the chemical signatures of these actinide oxide materials to understand transport following release into the environment. Chemical speciation of actinide-oxide samples may also provide clues as to the age, source, or process history of the material. The scientific challenge is to identify, measure and understand those aspects of speciation of actinide analytes that carry information about material origin and history most relevant to forensics. Here, we will describe our efforts in material synthesis and analytical methods development that we will use to provide the fundamental science to characterize actinide oxide molecular structures for forensic science. Structural properties and initial results to measure structural variability of uranium oxide samples using synchrotron-based X-ray Absorption Fine Structure will be discussed.

  8. Influence of Chemical Conditions on the Nanoporous Structure of Silicate Aerogels

    Directory of Open Access Journals (Sweden)

    Katalin Sinkó

    2010-01-01

    Full Text Available Silica or various silicate aerogels can be characterized by highly porous, open cell, low density structures. The synthesis parameters influence the three-dimensional porous structures by modifying the kinetics and mechanism of hydrolysis and condensation processes. Numerous investigations have shown that the structure of porous materials can be tailored by variations in synthesis conditions (e.g., the type of precursors, catalyst, and surfactants; the ratio of water/precursor; the concentrations; the medium pH; and the solvent. The objectives of this review are to summarize and elucidate the effects of chemical conditions on the nanoporous structure of sol-gel derived silicate aerogels.

  9. Nontarget effects of chemical pesticides and biological pesticide on rhizospheric microbial community structure and function in Vigna radiata.

    Science.gov (United States)

    Singh, Sunil; Gupta, Rashi; Kumari, Madhu; Sharma, Shilpi

    2015-08-01

    Intensive agriculture has resulted in an indiscriminate use of pesticides, which demands in-depth analysis of their impact on indigenous rhizospheric microbial community structure and function. Hence, the objective of the present work was to study the impact of two chemical pesticides (chlorpyrifos and cypermethrin) and one biological pesticide (azadirachtin) at two dosages on the microbial community structure using cultivation-dependent approach and on rhizospheric bacterial communities involved in nitrogen cycle in Vigna radiata rhizosphere through cultivation-independent technique of real-time PCR. Cultivation-dependent study highlighted the adverse effects of both chemical pesticide and biopesticide on rhizospheric bacterial and fungal communities at different plant growth stages. Also, an adverse effect on number of genes and transcripts of nifH (nitrogen fixation); amoA (nitrification); and narG, nirK, and nirS (denitrification) was observed. The results from the present study highlighted two points, firstly that nontarget effects of pesticides are significantly detrimental to soil microflora, and despite being of biological origin, azadirachtin exerted negative impact on rhizospheric microbial community of V. radiata behaving similar to chemical pesticides. Hence, such nontarget effects of chemical pesticide and biopesticide in plants' rhizosphere, which bring out the larger picture in terms of their ecotoxicological effect, demand a proper risk assessment before application of pesticides as agricultural amendments.

  10. Structural dynamic analysis of nuclear power plants

    International Nuclear Information System (INIS)

    Halbritter, A.L.; Koishi, N.; Prates, C.L.M.

    1986-01-01

    One of the most important items to be considered in order to guarantee the safety conditions of a Nuclear Power Plant is the design of the civil structures, the electrical and mechanical components and piping system taking into account non-conventional loading cases, e.g. earthquakes and explosions pressure waves. The general procedures used in the structural dynamic analysis of Nuclear Power Plants are presented, specially for seismic and explosion loads. (Author) [pt

  11. Strain-induced structural changes and chemical reactions. 1: Thermomechanical and kinetic models

    International Nuclear Information System (INIS)

    Levitas, V.I.; Nesterenko, V.F.; Meyers, M.A.

    1998-01-01

    Strain-induced chemical reactions were observed recently (Nesterenko et al) in experiments in the shear band in both Ti-Si and Nb-Si mixtures. Reactions can start in the solid state or after melting of at least one component. One of the aims is to find theoretically whether there are possible macroscopic mechanisms of mechanical intensification of the above and other chemical reactions due to plastic shear in the solid state. Continuum thermodynamical theory of structural changes with an athermal kinetics, which includes martensitic phase transformations, plastic strain-induced chemical reactions and polymorphic transformations, is developed at finite strains. The theory includes kinematics, criterion of structural change and extremum principle for determination of all unknown variable parameters for the case with neglected elastic strains. Thermodynamically consistent kinetic theory of thermally activated structural changes is suggested. The concept of the effective temperature is introduced which takes into account that temperature can vary significantly (on 1,000 K) during the chemical reactions under consideration. The theory will be applied in Part 2 of the paper for the description of chemical reactions in the shear band

  12. Prediction algorithm for amino acid types with their secondary structure in proteins (PLATON) using chemical shifts

    International Nuclear Information System (INIS)

    Labudde, D.; Leitner, D.; Krueger, M.; Oschkinat, H.

    2003-01-01

    The algorithm PLATON is able to assign sets of chemical shifts derived from a single residue to amino acid types with its secondary structure (amino acid species). A subsequent ranking procedure using optionally two different penalty functions yields predictions for possible amino acid species for the given set of chemical shifts. This was demonstrated in the case of the α-spectrin SH3 domain and applied to 9 further protein data sets taken from the BioMagRes database. A database consisting of reference chemical shift patterns (reference CSPs) was generated from assigned chemical shifts of proteins with known 3D-structure. This reference CSP database is used in our approach for extracting distributions of amino acid types with their most likely secondary structure elements (namely α-helix, β-sheet, and coil) for single amino acids by comparison with query CSPs. Results obtained for the 10 investigated proteins indicates that the percentage of correct amino acid species in the first three positions in the ranking list, ranges from 71.4% to 93.2% for the more favorable penalty function. Where only the top result of the ranking list for these 10 proteins is considered, 36.5% to 83.1% of the amino acid species are correctly predicted. The main advantage of our approach, over other methods that rely on average chemical shift values is the ability to increase database content by incorporating newly derived CSPs, and therefore to improve PLATON's performance over time

  13. Prediction algorithm for amino acid types with their secondary structure in proteins (PLATON) using chemical shifts.

    Science.gov (United States)

    Labudde, D; Leitner, D; Krüger, M; Oschkinat, H

    2003-01-01

    The algorithm PLATON is able to assign sets of chemical shifts derived from a single residue to amino acid types with its secondary structure (amino acid species). A subsequent ranking procedure using optionally two different penalty functions yields predictions for possible amino acid species for the given set of chemical shifts. This was demonstrated in the case of the alpha-spectrin SH3 domain and applied to 9 further protein data sets taken from the BioMagRes database. A database consisting of reference chemical shift patterns (reference CSPs) was generated from assigned chemical shifts of proteins with known 3D-structure. This reference CSP database is used in our approach for extracting distributions of amino acid types with their most likely secondary structure elements (namely alpha-helix, beta-sheet, and coil) for single amino acids by comparison with query CSPs. Results obtained for the 10 investigated proteins indicates that the percentage of correct amino acid species in the first three positions in the ranking list, ranges from 71.4% to 93.2% for the more favorable penalty function. Where only the top result of the ranking list for these 10 proteins is considered, 36.5% to 83.1% of the amino acid species are correctly predicted. The main advantage of our approach, over other methods that rely on average chemical shift values is the ability to increase database content by incorporating newly derived CSPs, and therefore to improve PLATON's performance over time.

  14. A spectroscopic analysis of the chemically peculiar star HD 207561

    Science.gov (United States)

    Joshi, S.; Semenko, E.; Martinez, P.; Sachkov, M.; Joshi, Y. C.; Seetha, S.; Chakradhari, N. K.; Mary, D. L.; Girish, V.; Ashoka, B. N.

    2012-08-01

    In this paper we present a high-resolution spectroscopic analysis of the chemically peculiar star HD 207561. During a survey programme to search for new rapidly oscillating Ap (roAp) stars in the Northern hemisphere, Joshi et al. observed significant photometric variability on two consecutive nights in the year 2000. The amplitude spectra of the light curves obtained on these two nights showed oscillations with a frequency of 2.79 mHz (P ˜ 6 min). However, subsequent follow-up observations could not confirm any rapid variability. In order to determine the spectroscopic nature of HD 207561, high-resolution spectroscopic and spectropolarimetric observations were carried out. A reasonable fit of the calculated Hβ line profile to the observed one yields an effective temperature (Teff) and surface gravity (log g) of 7300 K and 3.7 dex, respectively. The derived projected rotational velocity (v sin i) for HD 207561 is 74 km s-1, indicative of a relatively fast rotator. The position of HD 207561 in the Hertzsprung-Russell diagram implies that this is slightly evolved from the main-sequence and located well within the δ-Scuti instability strip. The abundance analysis indicates the star has slight underabundances of Ca and Sc and mild overabundances of iron-peak elements. The spectropolarimetric study of HD 207561 shows that the effective magnetic field is within the observational error of 100 G. The spectroscopic analysis revealed that the star has most of the characteristics similar to an Am star, rather than an Ap star, and that it lies in the δ-Scuti instability strip; hence roAp pulsations are not expected in HD 207561, but low-overtone modes might be excited. The present work is based on the analysis of data collected with the Russian 6-m telescope BTA operated by the Special Astrophysical Observatory of the Russian Academy of Sciences (SAO RAS).

  15. Modeling of creep for structural analysis

    Energy Technology Data Exchange (ETDEWEB)

    Naumenko, K.; Altenbach, H. [Halle-Wittenberg Univ., Halle (Germany). Lehrstuhl fuer Technische Mechanik

    2007-07-01

    ''Creep Modeling for Structural Analysis'' develops methods to simulate and analyze the time-dependent changes of stress and strain states in engineering structures up to the critical stage of creep rupture. The principal subjects of creep mechanics are the formulation of constitutive equations for creep in structural materials under multi-axial stress states; the application of structural mechanics models of beams, plates, shells and three-dimensional solids and the utilization of procedures for the solution of non-linear initial-boundary value problems. The objective of this book is to review some of the classical and recently proposed approaches to the modeling of creep for structural analysis applications as well as to extend the collection of available solutions of creep problems by new, more sophisticated examples. In Chapter 1, the book discusses basic features of the creep behavior in materials and structures and presents an overview of various approaches to the modeling of creep. Chapter 2 collects constitutive models that describe creep and damage processes under multi-axial stress states. Chapter 3 deals with the application of constitutive models to the description of creep for several structural materials. Constitutive and evolution equations, response functions and material constants are presented according to recently published experimental data. In Chapter 4 the authors discuss structural mechanics problems. Governing equations of creep in three-dimensional solids, direct variational methods and time step algorithms are reviewed. Examples are presented to illustrate the application of advanced numerical methods to the structural analysis. An emphasis is placed on the development and verification of creep-damage material subroutines inside the general purpose finite element codes. (orig.)

  16. Comparison of structural and chemical properties of black and red human hair melanosomes.

    Science.gov (United States)

    Liu, Yan; Hong, Lian; Wakamatsu, Kazumasa; Ito, Shosuke; Adhyaru, Bhavin; Cheng, Chi-Yuan; Bowers, Clifford R; Simon, John D

    2005-01-01

    Melanosomes in black and red human hair are isolated and characterized by various chemical and physical techniques. Different yields of 4-amino-hydroxyphenolanaline by HI hydrolysis (a marker for pheomelanin) and pyrrole-2,3,5-tricarboxylic acid by KMnO(4)/H(+) oxidation (a marker for eumelanin) indicate that the melanosomes in black hair are eumelanosomes, whereas those in red hair are mainly pheomelanosomes. Atomic force microscopy reveals that eumelanosomes and pheomelanosomes have ellipsoidal and spherical shapes, respectively. Eumelanosomes maintain structural integrity upon extraction from the keratin matrix, whereas pheomelanosomes tend to fall apart. The black-hair eumelanosomes have an average of 14.6 +/- 0.5% amino acids content, which is attributed to the internal proteins entrapped in the melanosomes granules. The red-hair melanosomes contain more than 44% of amino acid content even after extensive proteolytic digestion. This high content of amino acids and the poorly reserved integrity of red-hair melanosomes suggest that some proteins are possibly covalently bonded with the melanin constituents in addition to those that are entrapped inside the melanin species. Soluene solubilization assay indicates the absorbance of melanin per gram of sample, adjusted for the amino acid content, is a factor of 2.9 greater for the black-hair melanosomes than the red-hair melanosomes. Metal analysis reveals significant amounts of diverse heavy metal ions bound to the two types of melanosomes. The amount of Cu(II) and Zn(II) are similar but Fe(III) content is four times higher in the red-hair melanosomes. (13)C solid-state nuclear magnetic resonance spectra and infrared spectra are presented and are shown to be powerful techniques for discerning differences in the amino acid contents, the 5,6-dihydroxyindole-2-carboxylic acid:5,6-dihydroxyindole ratio, and the degree of cross-linking in the pigment. Excellent agreement is observed between these spectral results and the

  17. Meta-Analysis of the Chemical and Non-Chemical Stressors Affecting Childhood Obesity

    Science.gov (United States)

    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...

  18. PPM-One: a static protein structure based chemical shift predictor

    International Nuclear Information System (INIS)

    Li, Dawei; Brüschweiler, Rafael

    2015-01-01

    We mined the most recent editions of the BioMagResDataBank and the protein data bank to parametrize a new empirical knowledge-based chemical shift predictor of protein backbone atoms using either a linear or an artificial neural network model. The resulting chemical shift predictor PPM-One accepts a single static 3D structure as input and emulates the effect of local protein dynamics via interatomic steric contacts. Furthermore, the chemical shift prediction was extended to most side-chain protons and it is found that the prediction accuracy is at a level allowing an independent assessment of stereospecific assignments. For a previously established set of test proteins some overall improvement was achieved over current top-performing chemical shift prediction programs

  19. Data structures and algorithm analysis in Java

    CERN Document Server

    Shaffer, Clifford A

    2011-01-01

    With its focus on creating efficient data structures and algorithms, this comprehensive text helps readers understand how to select or design the tools that will best solve specific problems. It uses Java as the programming language and is suitable for second-year data structure courses and computer science courses in algorithm analysis. Techniques for representing data are presented within the context of assessing costs and benefits, promoting an understanding of the principles of algorithm analysis and the effects of a chosen physical medium. The text also explores tradeoff issues, familiari

  20. Data structures and algorithm analysis in C++

    CERN Document Server

    Shaffer, Clifford A

    2011-01-01

    With its focus on creating efficient data structures and algorithms, this comprehensive text helps readers understand how to select or design the tools that will best solve specific problems. It uses Microsoft C++ as the programming language and is suitable for second-year data structure courses and computer science courses in algorithm analysis.Techniques for representing data are presented within the context of assessing costs and benefits, promoting an understanding of the principles of algorithm analysis and the effects of a chosen physical medium. The text also explores tradeoff issues, f

  1. From Raw Data to Protein Backbone Chemical Shifts Using NMRFx Processing and NMRViewJ Analysis.

    Science.gov (United States)

    Johnson, Bruce A

    2018-01-01

    Assignment of the chemical shifts of the backbone atoms (HN, N, CA, CB, and C) of proteins is often a prerequisite to using NMR information in the study of proteins. These chemical shifts and their perturbations are the basis for the analysis of protein dynamics, ligand binding, and backbone conformation. They are generally assigned prior to full side-chain assignments and the determination of the complete three-dimensional molecular structure. This chapter describes the use of two software packages, NMRFx Processor and NMRViewJ, in going from raw NMR data to backbone assignments. The step-by-step procedure describes processing of the data and the use of manual and automated features of the RunAbout tool in NMRViewJ to perform the assignments.

  2. MBS Analysis Of Kinetic Structures Using ADAMS

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Nielsen, Søren R.K.

    2009-01-01

    The present paper considers multibody system (MBS) analysis of kinetic structures using the software package ADAMS. Deployable, foldable, expandable and reconfigurable kinetic structures can provide a change in the geometric morphology of the envelope by contributing to making it adaptable to e......-called multibody system (MBS) formalism. The present paper considers MBS modeling of kinetic architectural structures using the software packages ADAMS. As a result, it is found that symbolic MBS simulation tools facilitate a useful evaluation environment for MBS users during a design phase of responsive kinetic...

  3. Entity Authentication:Analysis using Structured Intuition

    DEFF Research Database (Denmark)

    Ahmed, Naveed; Jensen, Christian D.

    2010-01-01

    In this paper, we propose a new method for the analysis that uses intuition of the analyst in a structured way. First we define entity authentication in terms of fine level authentication goals (FLAGs). Then we use some relevant structures in protocol narrations and use them to justify FLAGs...... for the protocol. All along this process, we discover vulnerabilities and unstated assumptions of the protocol. As the method is intuition based, the quality of results depends on the expertise of the security analyst, however, the structured intuition has two major advantages: Firstly we get a precise...

  4. Reliability analysis of prestressed concrete containment structures

    International Nuclear Information System (INIS)

    Jiang, J.; Zhao, Y.; Sun, J.

    1993-01-01

    The reliability analysis of prestressed concrete containment structures subjected to combinations of static and dynamic loads with consideration of uncertainties of structural and load parameters is presented. Limit state probabilities for given parameters are calculated using the procedure developed at BNL, while that with consideration of parameter uncertainties are calculated by a fast integration for time variant structural reliability. The limit state surface of the prestressed concrete containment is constructed directly incorporating the prestress. The sensitivities of the Choleskey decomposition matrix and the natural vibration character are calculated by simplified procedures. (author)

  5. REVEALING STUDENTS' COGNITIVE STRUCTURE ABOUT PHYSICAL AND CHEMICAL CHANGE: USE OF A WORD ASSOCIATION TEST

    OpenAIRE

    Hasene Esra Yildirir; Hatice Demirkol

    2018-01-01

    The current study aimed at examining the utility of a word association test in revealing students’ cognitive structure in a specific chemistry topic through a word association test. The participants were 153 6th graders in a western Turkish city. The results revealed that the word association test serves a useful purpose in exploring the students’ cognitive structure with regard to physical and chemical change and identifying their misconceptions about this topic. Some students gave irrelevan...

  6. Process Equipment Failure Mode Analysis in a Chemical Industry

    Directory of Open Access Journals (Sweden)

    J. Nasl Seraji

    2008-04-01

    Full Text Available Background and aims   Prevention of potential accidents and safety promotion in chemical processes requires systematic safety management in them. The main objective of this study was analysis of important process equipment components failure modes and effects in H2S and CO2  isolation from extracted natural gas process.   Methods   This study was done in sweetening unit of an Iranian gas refinery. Failure Mode and Effect Analysis (FMEA used for identification of process equipments failures.   Results   Totally 30 failures identified and evaluated using FMEA. P-1 blower's blade breaking and sour gas pressure control valve bearing tight moving had maximum risk Priority number (RPN, P-1 body corrosion and increasing plug lower side angle of reach DEAlevel control valve  in tower - 1 were minimum calculated RPN.   Conclusion   By providing a reliable documentation system for equipment failures and  incidents recording, maintaining of basic information for later safety assessments would be  possible. Also, the probability of failures and effects could be minimized by conducting preventive maintenance.

  7. Chemical structure influence on NAPL mixture nonideality evolution, rate-limited dissolution, and contaminant mass flux

    Science.gov (United States)

    Padgett, Mark C.; Tick, Geoffrey R.; Carroll, Kenneth C.; Burke, William R.

    2017-03-01

    The influence of chemical structure on NAPL mixture nonideality evolution, rate-limited dissolution, and contaminant mass flux was examined. The variability of measured and UNIFAC modeled NAPL activity coefficients as a function of mole fraction was compared for two NAPL mixtures containing structurally-different contaminants of concern including toluene (TOL) or trichloroethene (TCE) within a hexadecane (HEXDEC) matrix. The results showed that dissolution from the NAPL mixtures transitioned from ideality for mole fractions > 0.05 to nonideality as mole fractions decreased. In particular, the TCE generally exhibited more ideal dissolution behavior except at lower mole fractions, and may indicate greater structural/polarity similarity between the two compounds. Raoult's Law and UNIFAC generally under-predicted the batch experiment results for TOL:HEXDEC mixtures especially for mole fractions ≤ 0.05. The dissolution rate coefficients were similar for both TOL and TCE over all mole fractions tested. Mass flux reduction (MFR) analysis showed that more efficient removal behavior occurred for TOL and TCE with larger mole fractions compared to the lower initial mole fraction mixtures (i.e. < 0.2). However, compared to TOL, TCE generally exhibited more efficient removal behavior over all mole fractions tested and may have been the result of structural and molecular property differences between the compounds. Activity coefficient variability as a function of mole fraction was quantified through regression analysis and incorporated into dissolution modeling analyses for the dynamic flushing experiments. TOL elution concentrations were modeled (predicted) reasonable well using ideal and equilibrium assumptions, but the TCE elution concentrations could not be predicted using the ideal model. Rather, the dissolution modeling demonstrated that TCE elution was better described by the nonideal model whereby NAPL-phase activity coefficient varied as a function of COC mole

  8. High-throughput imaging-based nephrotoxicity prediction for xenobiotics with diverse chemical structures.

    Science.gov (United States)

    Su, Ran; Xiong, Sijing; Zink, Daniele; Loo, Lit-Hsin

    2016-11-01

    The kidney is a major target for xenobiotics, which include drugs, industrial chemicals, environmental toxicants and other compounds. Accurate methods for screening large numbers of potentially nephrotoxic xenobiotics with diverse chemical structures are currently not available. Here, we describe an approach for nephrotoxicity prediction that combines high-throughput imaging of cultured human renal proximal tubular cells (PTCs), quantitative phenotypic profiling, and machine learning methods. We automatically quantified 129 image-based phenotypic features, and identified chromatin and cytoskeletal features that can predict the human in vivo PTC toxicity of 44 reference compounds with ~82 % (primary PTCs) or 89 % (immortalized PTCs) test balanced accuracies. Surprisingly, our results also revealed that a DNA damage response is commonly induced by different PTC toxicants that have diverse chemical structures and injury mechanisms. Together, our results show that human nephrotoxicity can be predicted with high efficiency and accuracy by combining cell-based and computational methods that are suitable for automation.

  9. Nonlinear stability analysis of the frame structures

    Directory of Open Access Journals (Sweden)

    Ćorić Stanko

    2016-01-01

    Full Text Available In this paper the phenomenon of instability of frames in elasto-plastic domain was investigated. Numerical analysis was performed by the finite element method. Stiffness matrices were derived using the trigonometric shape functions related to exact solution of the differential equation of bending according to the second order theory. When the buckling of structure occurs in plastic domain, it is necessary to replace the constant modulus of elasticity E with the tangent modulus Et. Tangent modulus is stress dependent function and takes into account the changes of the member stiffness in the inelastic range. For the purposes of numerical investigation in this analysis, part of the computer program ALIN was created in a way that this program now can be used for elastic and elasto-plastic stability analysis of frame structures. This program is developed in the C++ programming language. Using this program, it is possible to calculate the critical load of frames in the elastic and inelastic domain. In this analysis, the algorithm for the calculation of buckling lengths of compressed columns of the frames was also established. The algorithm is based on the calculation of the global stability analysis of frame structures. Results obtained using this algorithm were compared with the approximate solutions from the European (EC3 and national (JUS standards for the steel structures. By the given procedure in this paper it is possible to follow the behavior of the plane frames in plastic domain and to calculate the real critical load in that domain.

  10. Object-Oriented Analysis, Structured Analysis, and Jackson System Development

    NARCIS (Netherlands)

    Van Assche, F.; Wieringa, Roelf J.; Moulin, B.; Rolland, C

    1991-01-01

    Conceptual modeling is the activity of producing a conceptual model of an actual or desired version of a universe of discourse (UoD). In this paper, two methods of conceptual modeling are compared, structured analysis (SA) and object-oriented analysis (OOA). This is done by transforming a model

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-06-05

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

  12. Predicting Organ Toxicity Using in Vitro Bioactivity Data and Chemical Structure.

    Science.gov (United States)

    Liu, Jie; Patlewicz, Grace; Williams, Antony J; Thomas, Russell S; Shah, Imran

    2017-11-20

    Animal testing alone cannot practically evaluate the health hazard posed by tens of thousands of environmental chemicals. Computational approaches making use of high-throughput experimental data may provide more efficient means to predict chemical toxicity. Here, we use a supervised machine learning strategy to systematically investigate the relative importance of study type, machine learning algorithm, and type of descriptor on predicting in vivo repeat-dose toxicity at the organ-level. A total of 985 compounds were represented using chemical structural descriptors, ToxPrint chemotype descriptors, and bioactivity descriptors from ToxCast in vitro high-throughput screening assays. Using ToxRefDB, a total of 35 target organ outcomes were identified that contained at least 100 chemicals (50 positive and 50 negative). Supervised machine learning was performed using Naïve Bayes, k-nearest neighbor, random forest, classification and regression trees, and support vector classification approaches. Model performance was assessed based on F1 scores using 5-fold cross-validation with balanced bootstrap replicates. Fixed effects modeling showed the variance in F1 scores was explained mostly by target organ outcome, followed by descriptor type, machine learning algorithm, and interactions between these three factors. A combination of bioactivity and chemical structure or chemotype descriptors were the most predictive. Model performance improved with more chemicals (up to a maximum of 24%), and these gains were correlated (ρ = 0.92) with the number of chemicals. Overall, the results demonstrate that a combination of bioactivity and chemical descriptors can accurately predict a range of target organ toxicity outcomes in repeat-dose studies, but specific experimental and methodologic improvements may increase predictivity.

  13. Relating polymer chemical structure to the stability of polymer: : fullerene solar cells

    NARCIS (Netherlands)

    Doumon, Nutifafa Y.; Wang, Gongbao; Chiechi, Ryan; Koster, Lambert

    2017-01-01

    The design of novel polymers has brought more attention to bulk heterojunction polymer:fullerene solar cells in the past decade. A typical example is the synthesis, through chemical structure engineering, of the benzodithiophene-co-thieno[3,4-b]thiophene (BDT-TT) polymers leading to power conversion

  14. Enhanced measurement of residual chemical shift anisotropy for small molecule structure elucidation.

    Science.gov (United States)

    Liu, Yizhou; Cohen, Ryan D; Gustafson, Kirk R; Martin, Gary E; Williamson, R Thomas

    2018-03-05

    A method is introduced to measure residual chemical shift anisotropies conveniently and accurately in the mesophase of poly-γ-(benzyl-l-glutamate). The alignment amplitude is substantially enhanced over common methods which greatly benefits measurements particularly on sp 3 carbons. The approach offers significant improvements in data accuracy and utility for small molecule structure determination.

  15. Structural and optical properties of chemically deposited Cd (S–Se ...

    Indian Academy of Sciences (India)

    ) emission spectra and photoconductivity (PC), rise and decay studies are reported for Cd(S–Se) : CdCl2, Sm films prepared by chemical deposition method on glass substrates at 60°C in a water bath. SEM studies show ball-type structures ...

  16. Changes to the chemical structure of isotactic-polypropylene induced by ion-beam irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Oka, T., E-mail: oka.toshitaka@jaea.go.j [Advanced Science Research Center, Japan Atomic Energy Agency (JAEA), Naka, Ibaraki 319-1195 (Japan); Oshima, A. [The Institute of Scientific and Industrial Research, Osaka University, Ibaraki, Osaka 567-0047 (Japan); Motohashi, R.; Seto, N.; Watanabe, Y.; Kobayashi, R.; Saito, K. [Research Institute for Science and Engineering, Waseda University, Shinjuku, Tokyo 169-8555 (Japan); Kudo, H. [School of Engineering, The University of Tokyo, Naka, Ibaraki 319-1188 (Japan); Murakami, T. [Department of Accelerator Physics and Engineering, National Institute of Radiological Sciences, Inage, Chiba 263-8555 (Japan); Washio, M.; Hama, Y. [Research Institute for Science and Engineering, Waseda University, Shinjuku, Tokyo 169-8555 (Japan)

    2011-02-15

    The chemical structures of various ion-beam irradiated isotactic-polypropylene samples were studied. Results of micro-Fourier transform infrared spectroscopy and ultraviolet-visible spectroscopy suggest not only the linear energy transfer, but also the fluence is effective in local transformation of the isotactic-polypropylene.

  17. Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

    DEFF Research Database (Denmark)

    Christensen, Anders Steen; Linnet, Troels Emtekær; Borg, Mikael

    2013-01-01

    We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level...

  18. Physico-Chemical and Structural Properties of DeNOx and SO2 Oxidation Catalysts

    DEFF Research Database (Denmark)

    Masters, Stephen Grenville; Oehlers, Cord; Nielsen, Kurt

    1996-01-01

    Commercial catalysts for NOx removal and SO2 oxidation and their model systems have been investigated by spectroscopic, thermal, electrochemical and X-ray methods. Structural information on the vanadium complexes and compounds as well as physico-chemical properties for catalyst model systems have...

  19. Chemical signals turn on guest binding through structural reconfiguration of triangular helicates

    DEFF Research Database (Denmark)

    Sørensen, Anne; Castilla, Ana M.; Ronson, Tanya K.

    2013-01-01

    Be my guest: The function of a system based on self-assembled Zn(II) complexes can be controlled by external chemical stimuli. The complexes are based on a C3 -symmetric ligand that forms a unique triangular triple helicate structure 1. Upon subcomponent substitution, 1 is able to transform into ...

  20. Structural and XPS studies of PSi/TiO2 nanocomposites prepared by ALD and Ag-assisted chemical etching

    International Nuclear Information System (INIS)

    Iatsunskyi, Igor; Kempiński, Mateusz; Nowaczyk, Grzegorz; Jancelewicz, Mariusz; Pavlenko, Mykola; Załęski, Karol; Jurga, Stefan

    2015-01-01

    Highlights: • Porous silicon/TiO 2 nanocomposites have been investigated. • Morphology and chemical composition of PSi/TiO 2 nanocomposites were established. • Valence-band XPS maximums for PSi/TiO 2 nanocomposites were found and analyzed. - Abstract: PSi/TiO 2 nanocomposites fabricated by atomic layer deposition (ALD) and metal-assisted chemical etching (MACE) were investigated. The morphology and phase structure of PSi/TiO 2 nanocomposites were studied by means of scanning electron microscopy (SEM), transmission electron microscopy (TEM) with an energy dispersive X-ray spectroscopy (EDX) and Raman spectroscopy. The mean size of TiO 2 nanocrystals was determined by TEM and Raman spectroscopy. X-ray photoelectron spectroscopy (XPS) was used to analyze the chemical elemental composition by observing the behavior of the Ti 2p, O 1s and Si 2p lines. TEM, Raman spectroscopy and XPS binding energy analysis confirmed the formation of TiO 2 anatase phase inside the PSi matrix. The XPS valence band analysis was performed in order to investigate the modification of PSi/TiO 2 nanocomposites electronic structure. Surface defects states of Ti 3+ at PSi/TiO 2 nanocomposites were identified by analyzing of XPS valence band spectra

  1. Chemoinformatic Analysis of GRAS (Generally Recognized as Safe) Flavor Chemicals and Natural Products

    Science.gov (United States)

    Medina-Franco, José L.; Martínez-Mayorga, Karina; Peppard, Terry L.; Del Rio, Alberto

    2012-01-01

    Food materials designated as “Generally Recognized as Safe” (GRAS) are attracting the attention of researchers in their attempts to systematically identify compounds with putative health-related benefits. In particular, there is currently a great deal of interest in exploring possible secondary benefits of flavor ingredients, such as those relating to health and wellness. One step in this direction is the comprehensive characterization of the chemical structures contained in databases of flavoring substances. Herein, we report a comprehensive analysis of the recently updated FEMA GRAS list of flavoring substances (discrete chemical entities only). Databases of natural products, approved drugs and a large set of commercial molecules were used as references. Remarkably, natural products continue to be an important source of bioactive compounds for drug discovery and nutraceutical purposes. The comparison of five collections of compounds of interest was performed using molecular properties, rings, atom counts and structural fingerprints. It was found that the molecular size of the GRAS flavoring substances is, in general, smaller cf. members of the other databases analyzed. The lipophilicity profile of the GRAS database, a key property to predict human bioavailability, is similar to approved drugs. Several GRAS chemicals overlap to a broad region of the property space occupied by drugs. The GRAS list analyzed in this work has high structural diversity, comparable to approved drugs, natural products and libraries of screening compounds. This study represents one step towards the use of the distinctive features of the flavoring chemicals contained in the GRAS list and natural products to systematically search for compounds with potential health-related benefits. PMID:23226386

  2. Structural, chemical and optical evaluation of Cu-doped ZnO nanoparticles synthesized by an aqueous solution method

    Energy Technology Data Exchange (ETDEWEB)

    Iribarren, A., E-mail: augusto@imre.oc.uh.cu [Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana, Zapata y G, Vedado, Plaza, La Habana 10400 (Cuba); Hernández-Rodríguez, E. [Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana, Zapata y G, Vedado, Plaza, La Habana 10400 (Cuba); Maqueira, L. [Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana, Zapata y G, Vedado, Plaza, La Habana 10400 (Cuba); Facultad de Química, Universidad de La Habana, Zapata y G, Vedado, Plaza, La Habana 10400 (Cuba)

    2014-12-15

    Highlights: • Cu-doped ZnO nanoparticles obtained by chemical synthesis. • Substitutional or interstitial Cu into ZnO lead specific structural, chemical, and optical changes. • Incorporation efficiency of Cu atoms in ZnO as a function of the Cu concentration in the precursor dissolution. - Abstract: In this work a study of ZnO and Cu-doped ZnO nanoparticles obtained by chemical synthesis in aqueous media was carried out. Structural analysis gave the dominant presence of wurtzite ZnO phase forming a solid solution Zn{sub 1−x}Cu{sub x}O. For high Cu doping CuO phase is also present. For low Cu concentration the lattice shrinks due to Cu atoms substitute Zn atoms. For high Cu concentration the lattice enlarges due to predominance of interstitial Cu. From elemental analysis we determined and analyzed the incorporation efficiency of Cu atoms in Zn{sub 1−x}Cu{sub x}O as a function of the Cu concentration in the precursor dissolution. Combining structural and chemical results we described the Cu/Zn precursor concentrations r{sub w} in which the solid solution of Cu in ZnO is predominant. In the region located at r{sub w} ≈ 0.2–0.3 it is no longer valid. For Cu/Zn precursor concentration r{sub w} > 0.3 interstitial Cu dominates, and some amount of copper oxide appears. As the Cu concentration increases, the effective size of nanoparticles decreases. Photoluminescence (PL) measurements of the Cu-doped ZnO nanoparticles were carried out and analyzed.

  3. Theoretical analysis of polarized structure functions

    International Nuclear Information System (INIS)

    Altarelli, G.; ); Ball, R.D.; Forte, S.; Ridolfi, G.

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD and NLO We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involving in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature. (author)

  4. Theoretical Analysis of Polarized Structure Functions

    CERN Document Server

    Altarelli, Guido; Forte, Stefano; Ridolfi, G

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD at next-to-leading order. We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involved in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature.

  5. Structural Analysis of Field Sprayer Booms

    OpenAIRE

    KOÇ, Caner

    2017-01-01

    In this paper, structural analysis of a 21 meters wide field sprayer boom, designed for precision agricultureapplications, was conducted with finite element analysis. G-programming language, a data acquisition board andan inductive force transducer were used to measure the forces acting on the boom arms. An experimental setup,developed in a laboratory environment, was able to measure and record various forces in 5 miliseconds intervals.An ANSYS model was developed to analyze the forces record...

  6. Structural analysis of heme proteins: implications for design and prediction

    Directory of Open Access Journals (Sweden)

    Bonkovsky Herbert L

    2011-03-01

    Full Text Available Abstract Background Heme is an essential molecule and plays vital roles in many biological processes. The structural determination of a large number of heme proteins has made it possible to study the detailed chemical and structural properties of heme binding environment. Knowledge of these characteristics can provide valuable guidelines in the design of novel heme proteins and help us predict unknown heme binding proteins. Results In this paper, we constructed a non-redundant dataset of 125 heme-binding protein chains and found that these heme proteins encompass at least 31 different structural folds with all-α class as the dominating scaffold. Heme binding pockets are enriched in aromatic and non-polar amino acids with fewer charged residues. The differences between apo and holo forms of heme proteins in terms of the structure and the binding pockets have been investigated. In most cases the proteins undergo small conformational changes upon heme binding. We also examined the CP (cysteine-proline heme regulatory motifs and demonstrated that the conserved dipeptide has structural implications in protein-heme interactions. Conclusions Our analysis revealed that heme binding pockets show special features and that most of the heme proteins undergo small conformational changes after heme binding, suggesting the apo structures can be used for structure-based heme protein prediction and as scaffolds for future heme protein design.

  7. Advancements in mass spectrometry for biological samples: Protein chemical cross-linking and metabolite analysis of plant tissues

    Energy Technology Data Exchange (ETDEWEB)

    Klein, Adam [Iowa State Univ., Ames, IA (United States)

    2015-01-01

    This thesis presents work on advancements and applications of methodology for the analysis of biological samples using mass spectrometry. Included in this work are improvements to chemical cross-linking mass spectrometry (CXMS) for the study of protein structures and mass spectrometry imaging and quantitative analysis to study plant metabolites. Applications include using matrix-assisted laser desorption/ionization-mass spectrometry imaging (MALDI-MSI) to further explore metabolic heterogeneity in plant tissues and chemical interactions at the interface between plants and pests. Additional work was focused on developing liquid chromatography-mass spectrometry (LC-MS) methods to investigate metabolites associated with plant-pest interactions.

  8. Term Structure Analysis with Big Data

    DEFF Research Database (Denmark)

    Andreasen, Martin Møller; Christensen, Jens H.E.; Rudebusch, Glenn D.

    Analysis of the term structure of interest rates almost always takes a two-step approach. First, actual bond prices are summarized by interpolated synthetic zero-coupon yields, and second, a small set of these yields are used as the source data for further empirical examination. In contrast, we...

  9. Synthesis, crystal structure, thermal analysis and dielectric

    Indian Academy of Sciences (India)

    Annual Meetings · Mid Year Meetings · Discussion Meetings · Public Lectures · Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Bulletin of Materials Science; Volume 39; Issue 5. Synthesis, crystal structure, thermal analysis and dielectric properties of two mixed trichlorocadmiates (II).

  10. Time-series metagenomic analysis reveals robustness of soil microbiome against chemical disturbance

    Science.gov (United States)

    Kato, Hiromi; Mori, Hiroshi; Maruyama, Fumito; Toyoda, Atsushi; Oshima, Kenshiro; Endo, Ryo; Fuchu, Genki; Miyakoshi, Masatoshi; Dozono, Ayumi; Ohtsubo, Yoshiyuki; Nagata, Yuji; Hattori, Masahira; Fujiyama, Asao; Kurokawa, Ken; Tsuda, Masataka

    2015-01-01

    Soil microbial communities have great potential for bioremediation of recalcitrant aromatic compounds. However, it is unclear which taxa and genes in the communities, and how they contribute to the bioremediation in the polluted soils. To get clues about this fundamental question here, time-course (up to 24 weeks) metagenomic analysis of microbial community in a closed soil microcosm artificially polluted with four aromatic compounds, including phenanthrene, was conducted to investigate the changes in the community structures and gene pools. The pollution led to drastic changes in the community structures and the gene sets for pollutant degradation. Complete degradation of phenanthrene was strongly suggested to occur by the syntrophic metabolism by Mycobacterium and the most proliferating genus, Burkholderia. The community structure at Week 24 (∼12 weeks after disappearance of the pollutants) returned to the structure similar to that before pollution. Our time-course metagenomic analysis of phage genes strongly suggested the involvement of the ‘kill-the-winner’ phenomenon (i.e. phage predation of Burkholderia cells) for the returning of the microbial community structure. The pollution resulted in a decrease in taxonomic diversity and a drastic increase in diversity of gene pools in the communities, showing the functional redundancy and robustness of the communities against chemical disturbance. PMID:26428854

  11. Structural reliability analysis and seismic risk assessment

    International Nuclear Information System (INIS)

    Hwang, H.; Reich, M.; Shinozuka, M.

    1984-01-01

    This paper presents a reliability analysis method for safety evaluation of nuclear structures. By utilizing this method, it is possible to estimate the limit state probability in the lifetime of structures and to generate analytically the fragility curves for PRA studies. The earthquake ground acceleration, in this approach, is represented by a segment of stationary Gaussian process with a zero mean and a Kanai-Tajimi Spectrum. All possible seismic hazard at a site represented by a hazard curve is also taken into consideration. Furthermore, the limit state of a structure is analytically defined and the corresponding limit state surface is then established. Finally, the fragility curve is generated and the limit state probability is evaluated. In this paper, using a realistic reinforced concrete containment as an example, results of the reliability analysis of the containment subjected to dead load, live load and ground earthquake acceleration are presented and a fragility curve for PRA studies is also constructed

  12. A comparative chemical-structural study of fossil humic acids and those extracted from urban wastes

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, C.; Hernandez, T.; Costa, F.; Ceccanti, B.; Polo, A. (Centro de Edafologia y Biologia Aplicada del Segura, Murcia (Spain))

    1992-05-01

    Chemical-structural features of commercial humic acids (HAs) from leonardite or lignite were studied and the data obtained were compared with those of humic acids extracted from composted urban wastes. The greatest differences showed by the elemental analysis between the three HAs were in N and H contents, both of which diminished with the oxidation degree of the starting materials. FTIR spectra did not show differences between HAs from evolved materials such as leonardite or lignite. However, differences were found between these HAs and those extracted from composts of urban wastes, which showed a greater aliphatic character and a more pronounced peak in the absorption band attributed to secondary amides and in that of carbohydrates. The {sup 13}C-NMR spectra were similar for both HAs from leonardite regardless of their oxidation degree. The percentage of aromaticity of these HAs was 45%. The spectra of compost HAs showed a low aromaticity degree for these HAs as a consequence of the pronounced peak appearing at 73 ppm corresponding to carbon of carbohydrates and/or polyalcohols and aminoacids. Py-GC revealed a high content of benzene and toluene in all the commercial HAs. The values of these fragments as well as those of the ratios between pyrolitic fragments, used as humification index for soils, were the highest in the HA extracted from the more oxidized leonardite. 17 refs., 1 fig., 5 tabs.

  13. Structural and Chemical Characterization of Hardwood from Tree Species with Applications as Bioenergy Feedstocks

    Energy Technology Data Exchange (ETDEWEB)

    Çetinkol, Özgül Persil; Smith-Moritz, Andreia M.; Cheng, Gang; Lao, Jeemeng; George, Anthe; Hong, Kunlun; Henry, Robert; Simmons, Blake A.; Heazlewood, Joshua L.; Holmes, Bradley M.; Zabotina, Olga A.

    2012-12-28

    Eucalypt species are a group of flowering trees widely used in pulp production for paper manufacture. For several decades, the wood pulp industry has focused research and development efforts on improving yields, growth rates and pulp quality through breeding and the genetic improvement of key tree species. Recently, this focus has shifted from the production of high quality pulps to the investigation of the use of eucalypts as feedstocks for biofuel production. Here the structure and chemical composition of the heartwood and sapwood of Eucalyptus dunnii, E. globulus, E. pillularis, E. urophylla, an E. urophylla-E. grandis cross, Corymbia citriodora ssp. variegata, and Acacia mangium were compared using nuclear magnetic resonance spectroscopy (NMR), X-ray diffraction (XRD) and biochemical composition analysis. Some trends relating to these compositions were also identified by Fourier transform near infrared (FT-NIR) spectroscopy. These results will serve as a foundation for a more comprehensive database of wood properties that will help develop criteria for the selection of tree species for use as biorefinery feedstocks.

  14. Structural and chemical characterization of hardwood from tree species with applications as bioenergy feedstocks.

    Science.gov (United States)

    Cetinkol, Özgül Persil; Smith-Moritz, Andreia M; Cheng, Gang; Lao, Jeemeng; George, Anthe; Hong, Kunlun; Henry, Robert; Simmons, Blake A; Heazlewood, Joshua L; Holmes, Bradley M

    2012-01-01

    Eucalypt species are a group of flowering trees widely used in pulp production for paper manufacture. For several decades, the wood pulp industry has focused research and development efforts on improving yields, growth rates and pulp quality through breeding and the genetic improvement of key tree species. Recently, this focus has shifted from the production of high quality pulps to the investigation of the use of eucalypts as feedstocks for biofuel production. Here the structure and chemical composition of the heartwood and sapwood of Eucalyptus dunnii, E. globulus, E. pillularis, E. urophylla, an E. urophylla-E. grandis cross, Corymbia citriodora ssp. variegata, and Acacia mangium were compared using nuclear magnetic resonance spectroscopy (NMR), X-ray diffraction (XRD) and biochemical composition analysis. Some trends relating to these compositions were also identified by Fourier transform near infrared (FT-NIR) spectroscopy. These results will serve as a foundation for a more comprehensive database of wood properties that will help develop criteria for the selection of tree species for use as biorefinery feedstocks.

  15. Structural and chemical characterization of hardwood from tree species with applications as bioenergy feedstocks.

    Directory of Open Access Journals (Sweden)

    Özgül Persil Cetinkol

    Full Text Available Eucalypt species are a group of flowering trees widely used in pulp production for paper manufacture. For several decades, the wood pulp industry has focused research and development efforts on improving yields, growth rates and pulp quality through breeding and the genetic improvement of key tree species. Recently, this focus has shifted from the production of high quality pulps to the investigation of the use of eucalypts as feedstocks for biofuel production. Here the structure and chemical composition of the heartwood and sapwood of Eucalyptus dunnii, E. globulus, E. pillularis, E. urophylla, an E. urophylla-E. grandis cross, Corymbia citriodora ssp. variegata, and Acacia mangium were compared using nuclear magnetic resonance spectroscopy (NMR, X-ray diffraction (XRD and biochemical composition analysis. Some trends relating to these compositions were also identified by Fourier transform near infrared (FT-NIR spectroscopy. These results will serve as a foundation for a more comprehensive database of wood properties that will help develop criteria for the selection of tree species for use as biorefinery feedstocks.

  16. Chemical structure of a partially 3-O-methylated mannofucogalactan from edible mushroom Grifola frondosa.

    Science.gov (United States)

    Oliveira, Gracy Kelly Faria; Silva, Estefania Viano da; Ruthes, Andrea Caroline; Lião, Luciano Morais; Iacomini, Marcello; Carbonero, Elaine R

    2018-05-01

    An unusual heteropolysaccharide was isolated from the fruiting bodies of the medicinal mushroom Grifola frondosa, via successive cold aqueous extraction, followed by fractionation through freeze-thawing, precipitation with Fehling solution and dialysis using a membrane with a size exclusion cut-off of 500 kDa. Its chemical structure was determined based on total acid hydrolysis, methylation analysis and NMR studies. The mannofucogalactan had a molar mass of 15.9 × 10 3  g mol -1 , which was determinate by HPSEC-MALLS. This heteropolymer showed to have a main chain of (1 → 6)-linked α-d-Galp partially substituted at O-2 by 3-O-α-d-mannopyranosyl-α-l-fucopyranosyl groups and in a minor proportion with α-l-Fucp single-unit side chains. Moreover, the presence of 3-O-Me-Galp units could also be observed in the main chain of the G. frondosa mannofucogalactan. Copyright © 2018 Elsevier Ltd. All rights reserved.

  17. Earthquake response analysis considering structure-soil-structure interaction

    International Nuclear Information System (INIS)

    Shiomi, T.; Takahashi, K.; Oguro, E.

    1981-01-01

    This paper proposes a numerical method of earthquake response analysis considering the structure-soil-structure interaction between two adjacent buildings. In this paper an analytical study is presented in order to show some typical features of coupling effects of two reactor buildings of the BWR-type nuclear power plant. The technical approach is a kind of substructure method, which at first evaluates the compliance properties with the foundation-soil-foundation interaction and then uses the compliance in determining seismic responses of two super-structures during earthquake motions. For this purpose, it is assumed that the soil medium is an elastic half space for modeling and that the rigidity of any type of structures such as piping facilities connecting the adjacent buildings is negligible. The technical approach is mainly based on the following procedures. Supersturcture stiffness is calculated by using the method which has been developed in our laboratory based on the Thin-Wall Beam Theory. Soil stiffness is expressed by a matrix with 12 x 12 elements as a function of frequency, which is calculated using the soil compliance functions proposed in Dr. Tajimi's Theory. These stiffness values may be expressed by complex numbers for modeling the damping mechanism of superstructures. We can solve eigenvalue problems with frequency dependent stiffness and the large-scale matrix using our method which is based on condensing the matrix to the suitable size by Rayleigh-Ritz method. Earthquake responses can be solved in the frequency domain by Fourier Transform. (orig./RW)

  18. Uncertain structural dynamics of aircraft panels and fuzzy structures analysis

    Science.gov (United States)

    Sparrow, Victor W.; Buehrle, Ralph D.

    2002-11-01

    Aircraft fuselage panels, seemingly simple structures, are actually complex because of the uncertainty of the attachments of the frame stiffeners and longitudinal stringers. It is clearly important to understand the dynamics of these panels because of the subsequent radiation into the passenger cabin, even when complete information is not available for all portions of the finite-element model. Over the last few years a fuzzy structures analysis (FSA) approach has been undertaken at Penn State and NASA Langley to quantify the uncertainty in modeling aircraft panels. A new MSC.Nastran [MSC.Software Corp. (Santa Ana, CA)] Direct Matrix Abstraction Program (DMAP) code was written and tested [AIAA paper 2001-1320, 42nd AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conf., Seattle, WA, 16 April 2001] and was applied to simple fuselage panel models [J. Acoust. Soc. Am. 109, 2410(A) (2001)]. Recently the work has focused on understanding the dynamics of a realistic aluminum fuselage panel, typical of today's aircraft construction. This presentation will provide an overview of the research and recent results will be given for the fuselage panel. Comparison between experiments and the FSA results will be shown for different fuzzy input parameters. [Work supported by NASA Research Cooperative Agreement NCC-1-382.

  19. Plant Sterols: Chemical and Enzymatic Structural Modifications and Effects on Their Cholesterol-Lowering Activity.

    Science.gov (United States)

    He, Wen-Sen; Zhu, Hanyue; Chen, Zhen-Yu

    2018-03-28

    Plant sterols have attracted increasing attention due to their excellent cholesterol-lowering activity. However, free plant sterols have some characteristics of low oil solubility, water insolubility, high melting point, and low bioavailability, which greatly limit their application in foods. Numerous studies have been undertaken to modify their chemical structures to improve their chemical and physical properties in meeting the needs of various applications. The present review is to summarize the literature and update the progress on structural modifications of plant sterols in the following aspects: (i) synthesis of plant sterol esters by esterification and transesterification with hydrophobic fatty acids and triacylglycerols to improve their oil solubility, (ii) synthesis of plant sterol derivatives by coupling with various hydrophilic moieties to enhance their water solubility, and (iii) mechanisms by which plant sterols reduce plasma cholesterol and the effect of structural modifications on plasma cholesterol-lowering activity of plant sterols.

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

    DEFF Research Database (Denmark)

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

    2011-01-01

    The morphology as well as the spatially resolved elemental and chemical characterization of 10 mol% gadolinia doped ceria (CGO10) structures prepared by pulsed laser deposition (PLD) technique are investigated by scanning transmission electron microscopy accompanied with electron energy loss...... spectroscopy and energy dispersive X-ray spectroscopy. A dense, columnar and structurally inhomogeneous CGO10 film, i.e. exhibiting grain size refinement across the film thickness, is obtained in the deposition process. The cerium M4,5 edges, used to monitor the local electronic structure of the grains...