WorldWideScience

Sample records for macroscopic chemistry method

  1. WATER CHEMISTRY ASSESSMENT METHODS

    Science.gov (United States)

    This section summarizes and evaluates the surfce water column chemistry assessment methods for USEPA/EMAP-SW, USGS-NAQA, USEPA-RBP, Oho EPA, and MDNR-MBSS. The basic objective of surface water column chemistry assessment is to characterize surface water quality by measuring a sui...

  2. Feasibility studies on macroscopic separation of carbon isotopes by IR laser chemistry - a technical report

    International Nuclear Information System (INIS)

    Mathi, P.; Nayak, A.K.; Parthasarathy, V.; Abhinandan, L.; Sarkar, S.K.

    2007-11-01

    This report describes the feasibility studies for macroscopic separation of carbon isotopes (∼ 50% enrichment level) by infrared multiphoton dissociation (IRMPD) of Freon - 22 (CF 2 HCl) using a 10Hz pulsed carbon dioxide laser in a large volume (∼ 300 litre) photochemical reactor (PCR). After a general introduction to the objective, the importance of characterization studies with a 10 Hz CO 2 laser is brought out before large scale operation in the PCR is carried out. The laboratory scale results obtained in a small cell with a lower average power (0.5 W) CO 2 laser is verified with a higher power (10 W) laser under optimal conditions. Such an exercise helps in understanding of any anomalies of the results and for applying the appropriate corrective measures while scaling up. The report deals with the design details, fabrication, installation and commissioning of the major components of the setup namely laser system, photochemical reactor, low temperature distillation unit and preparative gas chromatograph for realizing the targeted task. It further describes the standardization methodology of a sensitive analytical technique using quadrupole mass spectrometry (QMS) to ascertain the C 2 F 4 product quality (i.e. enrichment). A pre- concentration method for separating C 2 F 4 from CF 2 HCl using gas chromatography has been developed for very low-level mass spectral analysis. During this exercise, an indigenous QMS developed in VPID (erstwhile MS and ES) has also been benchmarked by comparing its performance with a commercial QMS unit. The report gives in details the operational experience of carrying out the large scale enrichment task in a batch process. The modular PCR employing a multi-pass refocusing Herriott optics for efficient photon utilization and gas blower arrangement for gas circulation during laser photolysis has given a typical production rate of about 10 mg/hr for total carbon with a 13 C isotopic purity of ∼ 40%. It further indicates the scope

  3. Dramatic effect of fluid chemistry on cornstarch suspensions : Linking particle interactions to macroscopic rheology

    NARCIS (Netherlands)

    Oyarte Galvez, Loreto; de Beer, Sissi; van der Meer, Devaraj; Pons, Adeline

    2017-01-01

    Suspensions of cornstarch in water exhibit strong dynamic shear-thickening. We show that partly replacing water by ethanol strongly alters the suspension rheology. We perform steady and non-steady rheology measurements combined with atomic force microscopy to investigate the role of fluid chemistry

  4. Mathematical methods for physical and analytical chemistry

    CERN Document Server

    Goodson, David Z

    2011-01-01

    Mathematical Methods for Physical and Analytical Chemistry presents mathematical and statistical methods to students of chemistry at the intermediate, post-calculus level. The content includes a review of general calculus; a review of numerical techniques often omitted from calculus courses, such as cubic splines and Newton's method; a detailed treatment of statistical methods for experimental data analysis; complex numbers; extrapolation; linear algebra; and differential equations. With numerous example problems and helpful anecdotes, this text gives chemistry students the mathematical

  5. Macroscopic Rock Texture Image Classification Using a Hierarchical Neuro-Fuzzy Class Method

    Directory of Open Access Journals (Sweden)

    Laercio B. Gonçalves

    2010-01-01

    Full Text Available We used a Hierarchical Neuro-Fuzzy Class Method based on binary space partitioning (NFHB-Class Method for macroscopic rock texture classification. The relevance of this study is in helping Geologists in the diagnosis and planning of oil reservoir exploration. The proposed method is capable of generating its own decision structure, with automatic extraction of fuzzy rules. These rules are linguistically interpretable, thus explaining the obtained data structure. The presented image classification for macroscopic rocks is based on texture descriptors, such as spatial variation coefficient, Hurst coefficient, entropy, and cooccurrence matrix. Four rock classes have been evaluated by the NFHB-Class Method: gneiss (two subclasses, basalt (four subclasses, diabase (five subclasses, and rhyolite (five subclasses. These four rock classes are of great interest in the evaluation of oil boreholes, which is considered a complex task by geologists. We present a computer method to solve this problem. In order to evaluate system performance, we used 50 RGB images for each rock classes and subclasses, thus producing a total of 800 images. For all rock classes, the NFHB-Class Method achieved a percentage of correct hits over 73%. The proposed method converged for all tests presented in the case study.

  6. Environmental Chemistry Methods (ECM) Index - N

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with N as the first character.

  7. Environmental Chemistry Methods (ECM) Index - K

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with K as the first character.

  8. Environmental Chemistry Methods (ECM) Index - M

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with M as the first character.

  9. Environmental Chemistry Methods (ECM) Index - R

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with R as the first character.

  10. Environmental Chemistry Methods (ECM) Index - G

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with G as the first character.

  11. Environmental Chemistry Methods (ECM) Index - O

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with O as the first character.

  12. Environmental Chemistry Methods (ECM) Index - S

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with S as the first character.

  13. Environmental Chemistry Methods (ECM) Index - B

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with B as the first character.

  14. Environmental Chemistry Methods (ECM) Index - C

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with C as the first character.

  15. Environmental Chemistry Methods (ECM) Index - F

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with F as the first character.

  16. Environmental Chemistry Methods (ECM) Index - P

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with P as the first character.

  17. Environmental Chemistry Methods (ECM) Index - L

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with L as the first character.

  18. Environmental Chemistry Methods (ECM) Index - H

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with H as the first character.

  19. Environmental Chemistry Methods (ECM) Index - I

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with I as the first character.

  20. Environmental Chemistry Methods (ECM) Index - Z

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with Z as the first character.

  1. Environmental Chemistry Methods (ECM) Index - A

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with A as the first character.

  2. Environmental Chemistry Methods (ECM) Index - E

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with E as the first character.

  3. Environmental Chemistry Methods (ECM) Index - T

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with T as the first character.

  4. Environmental Chemistry Methods (ECM) Index - D

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with D as the first character.

  5. Environmental Chemistry Methods (ECM) Index - Q

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with Q as the first character.

  6. Detailed Simulation of Complex Hydraulic Problems with Macroscopic and Mesoscopic Mathematical Methods

    Directory of Open Access Journals (Sweden)

    Chiara Biscarini

    2013-01-01

    Full Text Available The numerical simulation of fast-moving fronts originating from dam or levee breaches is a challenging task for small scale engineering projects. In this work, the use of fully three-dimensional Navier-Stokes (NS equations and lattice Boltzmann method (LBM is proposed for testing the validity of, respectively, macroscopic and mesoscopic mathematical models. Macroscopic simulations are performed employing an open-source computational fluid dynamics (CFD code that solves the NS combined with the volume of fluid (VOF multiphase method to represent free-surface flows. The mesoscopic model is a front-tracking experimental variant of the LBM. In the proposed LBM the air-gas interface is represented as a surface with zero thickness that handles the passage of the density field from the light to the dense phase and vice versa. A single set of LBM equations represents the liquid phase, while the free surface is characterized by an additional variable, the liquid volume fraction. Case studies show advantages and disadvantages of the proposed LBM and NS with specific regard to the computational efficiency and accuracy in dealing with the simulation of flows through complex geometries. In particular, the validation of the model application is developed by simulating the flow propagating through a synthetic urban setting and comparing results with analytical and experimental laboratory measurements.

  7. A new characterization method of the microstructure by utilizing the macroscopic composition gradient in alloys

    International Nuclear Information System (INIS)

    Miyazaki, T.; Koyama, T.; Kobayashi, S.

    1996-01-01

    A new experimental method to determine the phase boundary and phase equilibrium is accomplished by - means of analytical transmission electron microscopy for alloys with a macroscopic composition gradient. The various phase boundaries, i.e. the coherent binodal and spinodal lines, incoherent binodal line and order/disorder transformation line are distinctly determined for the Cu-Ti alloy and the other alloy systems. Furthermore, the equilibrium compositions at the interface of precipitate/matrix can experimentally be obtained for various particle sizes, and thus the Gibbs-Thomson's relation is verified. It is expected that the composition gradient method proposed in the present will become an important experimental method of the microstructural characterization

  8. Method for accounting for macroscopic heterogeneities in reactor material balance generation in fuel cycle simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bagdatlioglu, Cem, E-mail: cemb@utexas.edu; Schneider, Erich

    2016-06-15

    Highlights: • Describes addition of spatially dependent power sharing to a previous methodology. • The methodology is used for calculating the input and output isotopics and burnup. • Generalizes to simulate reactors with strong spatial and flux heterogeneities. • Presents cases where the old approach would not have been sufficient. - Abstract: This paper describes the addition of spatially dependent power sharing to a methodology used for calculating the input and output isotopics and burnup of nuclear reactors within a nuclear fuel cycle simulator. Neutron balance and depletion calculations are carried out using pre-calculated fluence-based libraries. These libraries track the transmutation and neutron economy evolution of unit masses of nuclides available in input fuel. The work presented in the paper generalizes the method to simulate reactors that contain more than one type of fuel as well as strong spatial and flux heterogeneities, for instance breeders with a driver–blanket configuration. To achieve this, spatial flux calculations are used to determine the fluence-dependent relative average fluxes inside macroscopic spatial regions. These fluxes are then used to determine the average power of macroscopic spatial regions as well as to more accurately calculate region-specific transmutation rates. The paper presents several cases where the fluence based approach alone would not have been sufficient to determine results.

  9. Obtaining macroscopic quantities for the contact line problem from Density Functional Theory using asymptotic methods

    Science.gov (United States)

    Sibley, David; Nold, Andreas; Kalliadasis, Serafim

    2015-11-01

    Density Functional Theory (DFT), a statistical mechanics of fluids approach, captures microscopic details of the fluid density structure in the vicinity of contact lines, as seen in computations in our recent study. Contact lines describe the location where interfaces between two fluids meet solid substrates, and have stimulated a wealth of research due to both their ubiquity in nature and technological applications and also due to their rich multiscale behaviour. Whilst progress can be made computationally to capture the microscopic to mesoscopic structure from DFT, complete analytical results to fully bridge to the macroscale are lacking. In this work, we describe our efforts to bring asymptotic methods to DFT to obtain results for contact angles and other macroscopic quantities in various parameter regimes. We acknowledge financial support from European Research Council via Advanced Grant No. 247031.

  10. Hybrid methods for witnessing entanglement in a microscopic-macroscopic system

    International Nuclear Information System (INIS)

    Spagnolo, Nicolo; Vitelli, Chiara; Paternostro, Mauro; De Martini, Francesco; Sciarrino, Fabio

    2011-01-01

    We propose a hybrid approach to the experimental assessment of the genuine quantum features of a general system consisting of microscopic and macroscopic parts. We infer entanglement by combining dichotomic measurements on a bidimensional system and phase-space inference through the Wigner distribution associated with the macroscopic component of the state. As a benchmark, we investigate the feasibility of our proposal in a bipartite-entangled state composed of a single-photon and a multiphoton field. Our analysis shows that, under ideal conditions, maximal violation of a Clauser-Horne-Shimony-Holt-based inequality is achievable regardless of the number of photons in the macroscopic part of the state. The difficulty in observing entanglement when losses and detection inefficiency are included can be overcome by using a hybrid entanglement witness that allows efficient correction for losses in the few-photon regime.

  11. Hybrid methods for witnessing entanglement in a microscopic-macroscopic system

    Energy Technology Data Exchange (ETDEWEB)

    Spagnolo, Nicolo [Dipartimento di Fisica, Sapienza Universita di Roma, Piazzale Aldo Moro 5, I-00185 Roma (Italy); Consorzio Nazionale Interuniversitario per le Scienze Fisiche della Materia, Piazzale Aldo Moro 5, I-00185 Roma (Italy); Vitelli, Chiara [Dipartimento di Fisica, Sapienza Universita di Roma, Piazzale Aldo Moro 5, I-00185 Roma (Italy); Paternostro, Mauro [School of Mathematics and Physics, Queen' s University, BT 7 1NN Belfast (United Kingdom); De Martini, Francesco [Dipartimento di Fisica, Sapienza Universita di Roma, Piazzale Aldo Moro 5, I-00185 Roma (Italy); Accademia Nazionale dei Lincei, via della Lungara 10, I-00165 Roma (Italy); Sciarrino, Fabio [Dipartimento di Fisica, Sapienza Universita di Roma, Piazzale Aldo Moro 5, I-00185 Roma (Italy); Istituto Nazionale di Ottica, Consiglio Nazionale delle Ricerche (INO-CNR), largo E. Fermi 6, I-50125 Firenze (Italy)

    2011-09-15

    We propose a hybrid approach to the experimental assessment of the genuine quantum features of a general system consisting of microscopic and macroscopic parts. We infer entanglement by combining dichotomic measurements on a bidimensional system and phase-space inference through the Wigner distribution associated with the macroscopic component of the state. As a benchmark, we investigate the feasibility of our proposal in a bipartite-entangled state composed of a single-photon and a multiphoton field. Our analysis shows that, under ideal conditions, maximal violation of a Clauser-Horne-Shimony-Holt-based inequality is achievable regardless of the number of photons in the macroscopic part of the state. The difficulty in observing entanglement when losses and detection inefficiency are included can be overcome by using a hybrid entanglement witness that allows efficient correction for losses in the few-photon regime.

  12. Maximum Entropy Methods as the Bridge Between Microscopic and Macroscopic Theory

    Science.gov (United States)

    Taylor, Jamie M.

    2016-09-01

    This paper is concerned with an investigation into a function of macroscopic variables known as the singular potential, building on previous work by Ball and Majumdar. The singular potential is a function of the admissible statistical averages of probability distributions on a state space, defined so that it corresponds to the maximum possible entropy given known observed statistical averages, although non-classical entropy-like objective functions will also be considered. First the set of admissible moments must be established, and under the conditions presented in this work the set is open, bounded and convex allowing a description in terms of supporting hyperplanes, which provides estimates on the development of singularities for related probability distributions. Under appropriate conditions it is shown that the singular potential is strictly convex, as differentiable as the microscopic entropy, and blows up uniformly as the macroscopic variable tends to the boundary of the set of admissible moments. Applications of the singular potential are then discussed, and particular consideration will be given to certain free-energy functionals typical in mean-field theory, demonstrating an equivalence between certain microscopic and macroscopic free-energy functionals. This allows statements about L^1-local minimisers of Onsager's free energy to be obtained which cannot be given by two-sided variations, and overcomes the need to ensure local minimisers are bounded away from zero and +∞ before taking L^∞ variations. The analysis also permits the definition of a dual order parameter for which Onsager's free energy allows an explicit representation. Also, the difficulties in approximating the singular potential by everywhere defined functions, in particular by polynomial functions, are addressed, with examples demonstrating the failure of the Taylor approximation to preserve relevant shape properties of the singular potential.

  13. Macroscopically constrained Wang-Landau method for systems with multiple order parameters and its application to drawing complex phase diagrams

    Science.gov (United States)

    Chan, C. H.; Brown, G.; Rikvold, P. A.

    2017-05-01

    A generalized approach to Wang-Landau simulations, macroscopically constrained Wang-Landau, is proposed to simulate the density of states of a system with multiple macroscopic order parameters. The method breaks a multidimensional random-walk process in phase space into many separate, one-dimensional random-walk processes in well-defined subspaces. Each of these random walks is constrained to a different set of values of the macroscopic order parameters. When the multivariable density of states is obtained for one set of values of fieldlike model parameters, the density of states for any other values of these parameters can be obtained by a simple transformation of the total system energy. All thermodynamic quantities of the system can then be rapidly calculated at any point in the phase diagram. We demonstrate how to use the multivariable density of states to draw the phase diagram, as well as order-parameter probability distributions at specific phase points, for a model spin-crossover material: an antiferromagnetic Ising model with ferromagnetic long-range interactions. The fieldlike parameters in this model are an effective magnetic field and the strength of the long-range interaction.

  14. Micro-finite-element method to assess elastic properties of trabecular bone at micro- and macroscopic level.

    Science.gov (United States)

    Rieger, R; Auregan, J C; Hoc, T

    2018-03-01

    The objective of the present study is to assess the mechanical behavior of trabecular bone based on microCT imaging and micro-finite-element analysis. In this way two methods are detailed: (i) direct determination of macroscopic elastic property of trabecular bone; (ii) inverse approach to assess mechanical properties of trabecular bone tissue. Thirty-five females and seven males (forty-two subjects) mean aged (±SD) 80±11.7 years from hospitals of Assistance publique-Hôpitaux de Paris (AP-HP) diagnosed with osteoporosis following a femoral neck fracture due to a fall from standing were included in this study. Fractured heads were collected during hip replacement surgery. Standardized bone cores were removed from the femoral head's equator by a trephine in a water bath. MicroCT images acquisition and analysis were performed with CTan ® software and bone volume fraction was then determined. Micro-finite-element simulations were per-formed using Abaqus 6.9-2 ® software in order to determine the macroscopic mechanical behaviour of the trabecular bone. After microCT acquisition, a longitudinal compression test was performed and the experimental macroscopic Young's Modulus was extracted. An inverse approach based on the whole trabecular bone's mechanical response and micro-finite-element analysis was performed to determine microscopic mechanical properties of trabecular bone. In the present study, elasticity of the tissue was shown to be similar to that of healthy tissue but with a lower yield stress. Classical histomorphometric analysis form microCT imaging associated with an inverse micro-finite-element method allowed to assess microscopic mechanical trabecular bone parameters. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  15. A method for conversion of Hounsfield number to electron density and prediction of macroscopic pair production cross-sections

    International Nuclear Information System (INIS)

    Knoeoes, T.; Nilsson, M.; Ahlgren, L.

    1986-01-01

    A method for the determination of electron density using a narrow beam attenuation geometry is described. The method does not require that the elemental composition of the phantom materials is known. The Hounsfield numbers for the phantom materials used were determined using five different CT scanners. A relationship between Hounsfield number and electron density can thus be established, which is of considerable value in radiation therapy treatment planning procedures. Measurements of the ratio coherent/incoherent scattering of low energy photons in a certain geometry has proven valuable for determination of atomic number, which in its turn can be used for estimation of macroscopic pair production coefficients for high energy photons. The combination of knowledge of electron density with methods for determination of processes, dependent on atomic number, can form a base for adequate composition of phantom materials for purposes of testing dose calculation algorithms for photons and electrons. (orig.)

  16. Physicists bag Chemistry Nobel for microscopy method

    Science.gov (United States)

    Johnston, Hamish

    2017-11-01

    The 2017 Nobel Prize for Chemistry has been given to Jacques Dubochet, Joachim Frank and Richard Henderson “for developing cryo-electron microscopy for the high-resolution structure determination of biomolecules in solution”.

  17. Environmental Chemistry Methods (ECM) Index - 0-9

    Science.gov (United States)

    Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with a number as the first character.

  18. An ICA-based method for the segmentation of pigmented skin lesions in macroscopic images.

    Science.gov (United States)

    Cavalcanti, Pablo G; Scharcanski, Jacob; Di Persia, Leandro E; Milone, Diego H

    2011-01-01

    Segmentation is an important step in computer-aided diagnostic systems for pigmented skin lesions, since that a good definition of the lesion area and its boundary at the image is very important to distinguish benign from malignant cases. In this paper a new skin lesion segmentation method is proposed. This method uses Independent Component Analysis to locate skin lesions in the image, and this location information is further refined by a Level-set segmentation method. Our method was evaluated in 141 images and achieved an average segmentation error of 16.55%, lower than the results for comparable state-of-the-art methods proposed in literature.

  19. Investigation into macroscopic and microscopic behaviors of wet granular soils using discrete element method and X-ray computed tomography

    Science.gov (United States)

    Than, Vinh-Du; Tang, Anh-Minh; Roux, Jean-Noël; Pereira, Jean-Michel; Aimedieu, Patrick; Bornert, Michel

    2017-06-01

    We present an investigation into macroscopic and microscopic behaviors of wet granular soils using the discrete element method (DEM) and the X-ray Computed Tomography (XRCT) observations. The specimens are first prepared in very loose states, with frictional spherical grains in the presence of a small amount of an interstitial liquid. Experimental oedometric tests are carried out with small glass beads, while DEM simulations implement a model of spherical grains joined by menisci. Both in experiments and in simulations, loose configurations with solid fraction as low as 0.30 are prepared under low stress, and undergo a gradual collapse in compression, until the solid fraction of cohesionless bead packs (0.58 to 0.6) is obtained. In the XRCT tests, four 3D tomography images corresponding to different typical stages of the compression curve are used to characterize the microstructure.

  20. Atherosclerosis in Watanabe heritable hyperlipidaemic rabbits. Evaluation by macroscopic, microscopic and biochemical methods and comparison of atherosclerosis variables

    DEFF Research Database (Denmark)

    Hansen, B F; Mortensen, A; Hansen, J F

    1994-01-01

    estimation of aortic atherosclerosis extent and by biochemical analysis of aortic cholesterol content. No noteworthy atherosclerosis was demonstrated within 19 months in heterozygous rabbits. In homozygous rabbits, atherosclerotic lesions were seen from the age of 4 months and progressed with age. All 19......-month-old rabbits had severe atherosclerotic disease. As much as 64% of the variation in atherosclerosis extent/severity could be explained by serum cholesterol and age. A highly significant correlation between the various methods for quantitation of atherosclerosis extent and/or severity...... was demonstrated, suggesting that quantitative microscopy, macroscopic morphometry and determination of aortic cholesterol content may be equally valid as a measure of atherosclerosis in WHHL rabbits and are therefore interchangeable....

  1. Study of five-dimensional potential-energy surfaces for actinide isotopes by the macroscopic-microscopic method

    Science.gov (United States)

    Fan, T. S.; Wang, Z. M.; Zhu, X.; Zhu, W. J.; Zhong, C. L.

    2017-09-01

    In this work, the nuclear potential-energy of the deformed nuclei as a function of shape coordinates is calculated in a five-dimensional (5D) parameter space of the axially symmetric generalized Lawrence shapes, on the basis of the macroscopic-microscopic method. The liquid-drop part of the nuclear energy is calculated according to the Myers-Swiatecki model and the Lublin-Strasbourg-drop (LSD) formula. The Woods-Saxon and the folded-Yukawa potentials for deformed nuclei are used for the shell and pairing corrections of the Strutinsky-type. The pairing corrections are calculated at zero temperature, T, related to the excitation energy. The eigenvalues of Hamiltonians for protons and neutrons are found by expanding the eigen-functions in terms of harmonic-oscillator wave functions of a spheroid. Then the BCS pair is applied on the smeared-out single-particle spectrum. By comparing the results obtained by different models, the most favorable combination of the macroscopic-microscopic model is known as the LSD formula with the folded-Yukawa potential. Potential-energy landscapes for actinide isotopes are investigated based on a grid of more than 4,000,000 deformation points and the heights of static fission barriers are obtained in terms of a double-humped structure on the full 5D parameter space. In order to locate the ground state shapes, saddle points, scission points and optimal fission path on the calculated 5D potential-energy surface, the falling rain algorithm and immersion method are designed and implemented. The comparison of our results with available experimental data and others' theoretical results confirms the reliability of our calculations.

  2. Analytical chemistry methods for boron carbide absorber material. [Standard

    Energy Technology Data Exchange (ETDEWEB)

    DELVIN WL

    1977-07-01

    This standard provides analytical chemistry methods for the analysis of boron carbide powder and pellets for the following: total C and B, B isotopic composition, soluble C and B, fluoride, chloride, metallic impurities, gas content, water, nitrogen, and oxygen. (DLC)

  3. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    The chemical research and development efforts related to the design and ultimate operation of molten-salt breeder reactor systems are concentrated on fuel- and coolant-salt chemistry, including the development of analytical methods for use in these systems. The chemistry of tellurium in fuel salt is being studied to help elucidate the role of this element in the intergranular cracking of Hastelloy N. Studies were continued of the effect of oxygen-containing species on the equilibrium between dissolved UF 3 and dissolved UF 4 , and, in some cases, between the dissolved uranium fluorides and graphite, and the UC 2 . Several aspects of coolant-salt chemistry are under investigation. Hydroxy and oxy compounds that could be formed in molten NaBF 4 are being synthesized and characterized. Studies of the chemistry of chromium (III) compounds in fluoroborate melts were continued as part of a systematic investigation of the corrosion of structural alloys by coolant salt. An in-line voltammetric method for determining U 4+ /U 3+ ratios in fuel salt was tested in a forced-convection loop over a six-month period. (LK)

  4. Low-Achieving Students' Attitudes towards Learning Chemistry and Chemistry Teaching Methods

    Science.gov (United States)

    Kousa, P.; Kavonius, R.; Aksela, M.

    2018-01-01

    The aims of this study were to determine low-achieving students' attitudes towards chemistry and how the attitudes differ within a low achieving group. The most preferred teaching methods were also defined. Empirical data (n = 2949) were collected by stratified sampling from fifteen-year-old Finnish lower-secondary school students as part of a…

  5. Method and apparatus for combinatorial chemistry

    Science.gov (United States)

    Foote, Robert S [Oak Ridge, TN

    2012-06-05

    A method and apparatus are provided for performing light-directed reactions in spatially addressable channels within a plurality of channels. One aspect of the invention employs photoactivatable reagents in solutions disposed into spatially addressable flow streams to control the parallel synthesis of molecules immobilized within the channels. The reagents may be photoactivated within a subset of channels at the site of immobilized substrate molecules or at a light-addressable site upstream from the substrate molecules. The method and apparatus of the invention find particularly utility in the synthesis of biopolymer arrays, e.g., oligonucleotides, peptides and carbohydrates, and in the combinatorial synthesis of small molecule arrays for drug discovery.

  6. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1976-01-01

    Research progress is reported in programs on fuel-salt chemistry, properties of compounds in the Li--Te system, Te spectroscopy UF 4 --H equilibria, porous electrode studies of molten salts, fuel salt-coolant salt reactions, thermodynamic properties of transition-metal fluorides, and properties of sodium fluoroborate. Developmental work on analytical methods is summarized including in-line analysis of molten MSBR fuel, analysis of coolant-salts for tritium, analysis of molten LiF--BeF 2 --ThF 4 for Fe and analysis of LiF--BeF--ThF 4 for Te

  7. Radiochemical methods. Analytical chemistry by open learning

    Energy Technology Data Exchange (ETDEWEB)

    Geary, W.J.; James, A.M. (ed.)

    1986-01-01

    This book presents the analytical uses of radioactive isotopes within the context of radiochemistry as a whole. It is designed for scientists with relatively little background knowledge of the subject. Thus the initial emphasis is on developing the basic concepts of radioactive decay, particularly as they affect the potential usage of radioisotopes. Discussion of the properties of various types of radiation, and of factors such as half-life, is related to practical considerations such as counting and preparation methods, and handling/disposal problems. Practical aspects are then considered in more detail, and the various radioanalytical methods are outlined with particular reference to their applicability. The approach is 'user friendly' and the use of self assessment questions allows the reader to test his/her understanding of individual sections easily. For those who wish to develop their knowledge further, a reading list is provided.

  8. Calcium Isotope Analysis with "Peak Cut" Method on Column Chemistry

    Science.gov (United States)

    Zhu, H.; Zhang, Z.; Liu, F.; Li, X.

    2017-12-01

    To eliminate isobaric interferences from elemental and molecular isobars (e.g., 40K+, 48Ti+, 88Sr2+, 24Mg16O+, 27Al16O+) on Ca isotopes during mass determination, samples should be purified through ion-exchange column chemistry before analysis. However, large Ca isotopic fractionation has been observed during column chemistry (Russell and Papanastassiou, 1978; Zhu et al., 2016). Therefore, full recovery during column chemistry is greatly needed, otherwise uncertainties would be caused by poor recovery (Zhu et al., 2016). Generally, matrix effects could be enhanced by full recovery, as other elements might overlap with Ca cut during column chemistry. Matrix effects and full recovery are difficult to balance and both need to be considered for high-precision analysis of stable Ca isotopes. Here, we investigate the influence of poor recovery on δ44/40Ca using TIMS with the double spike technique. The δ44/40Ca values of IAPSO seawater, ML3B-G and BHVO-2 in different Ca subcats (e.g., 0-20, 20-40, 40-60, 60-80, 80-100%) with 20% Ca recovery on column chemistry display limited variation after correction by the 42Ca-43Ca double spike technique with the exponential law. Notably, δ44/40Ca of each Ca subcut is quite consistent with δ44/40Ca of Ca cut with full recovery within error. Our results indicate that the 42Ca-43Ca double spike technique can simultaneously correct both of the Ca isotopic fractionation that occurred during column chemistry and thermal ionization mass spectrometry (TIMS) determination properly, because both of the isotopic fractionation occurred during analysis follow the exponential law well. Therefore, we propose the "peak cut" method on Ca column chemistry for samples with complex matrix effects. Briefly, for samples with low Ca contents, we can add the double spike before column chemistry, and only collect the middle of the Ca eluate and abandon the both sides of Ca eluate that might overlap with other elements (e.g., K, Sr). This method would

  9. LEGO-Method--New Strategy for Chemistry Calculation

    Science.gov (United States)

    Molnar, Jozsef; Molnar-Hamvas, Livia

    2011-01-01

    The presented strategy of chemistry calculation is based on mole-concept, but it uses only one fundamental relationship of the amounts of substance as a basic panel. The name of LEGO-method comes from the famous toy of LEGO[R] because solving equations by grouping formulas is similar to that. The relations of mole and the molar amounts, as small…

  10. Methods for the calculation of uncertainty in analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Suh, M. Y.; Sohn, S. C.; Park, Y. J.; Park, K. K.; Jee, K. Y.; Joe, K. S.; Kim, W. H

    2000-07-01

    This report describes the statistical rules for evaluating and expressing uncertainty in analytical chemistry. The procedures for the evaluation of uncertainty in chemical analysis are illustrated by worked examples. This report, in particular, gives guidance on how uncertainty can be estimated from various chemical analyses. This report can be also used for planning the experiments which will provide the information required to obtain an estimate of uncertainty for the method.

  11. Manual of analytical methods for the Industrial Hygiene Chemistry Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Greulich, K.A.; Gray, C.E. (comp.)

    1991-08-01

    This Manual is compiled from techniques used in the Industrial Hygiene Chemistry Laboratory of Sandia National Laboratories in Albuquerque, New Mexico. The procedures are similar to those used in other laboratories devoted to industrial hygiene practices. Some of the methods are standard; some, modified to suit our needs; and still others, developed at Sandia. The authors have attempted to present all methods in a simple and concise manner but in sufficient detail to make them readily usable. It is not to be inferred that these methods are universal for any type of sample, but they have been found very reliable for the types of samples mentioned.

  12. Manual of analytical methods for the Industrial Hygiene Chemistry Laboratory

    International Nuclear Information System (INIS)

    Greulich, K.A.; Gray, C.E.

    1991-08-01

    This Manual is compiled from techniques used in the Industrial Hygiene Chemistry Laboratory of Sandia National Laboratories in Albuquerque, New Mexico. The procedures are similar to those used in other laboratories devoted to industrial hygiene practices. Some of the methods are standard; some, modified to suit our needs; and still others, developed at Sandia. The authors have attempted to present all methods in a simple and concise manner but in sufficient detail to make them readily usable. It is not to be inferred that these methods are universal for any type of sample, but they have been found very reliable for the types of samples mentioned

  13. Laboratory Sequence in Computational Methods for Introductory Chemistry

    Science.gov (United States)

    Cody, Jason A.; Wiser, Dawn C.

    2003-07-01

    A four-exercise laboratory sequence for introductory chemistry integrating hands-on, student-centered experience with computer modeling has been designed and implemented. The progression builds from exploration of molecular shapes to intermolecular forces and the impact of those forces on chemical separations made with gas chromatography and distillation. The sequence ends with an exploration of molecular orbitals. The students use the computers as a tool; they build the molecules, submit the calculations, and interpret the results. Because of the construction of the sequence and its placement spanning the semester break, good laboratory notebook practices are reinforced and the continuity of course content and methods between semesters is emphasized. The inclusion of these techniques in the first year of chemistry has had a positive impact on student perceptions and student learning.

  14. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    Research and development activities dealing with the chemical problems related to design and ultimate operation of molten-salt reactor systems are described. An experimental test stand was constructed to expose metallurgical test specimens to Te 2 vapor at defined temperatures and deposition rates. To better define the chemistry of fluoroborate coolant, several aspects are being investigated. The behavior of hydroxy and oxy compounds in molten NaBF 4 is being investigated to define reactions and compounds that may be involved in corrosion and/or could be involved in methods for trapping tritium. Two corrosion products of Hastelloy N, Na 3 CrF 6 and Na 5 Cr 3 F 14 , were identified from fluoroborate systems. The evaluation of fluoroborate and alternate coolants continued. Research on the behavior of hydrogen and its isotopes is summarized. The solubilities of hydrogen, deuterium, and helium in Li 2 BeF 4 are very low. The sorption of tritium on graphite was found to be significant (a few milligrams of tritium per kilogram of graphite), possibly providing a means of sequestering a portion of the tritium produced. Development of analytical methods continued with emphasis on voltammetric and spectrophotometric techniques for the in-line analysis of corrosion products such as Fe 2+ and Cr 3+ and the determination of the U 3+ /U 4+ ratio in MSBR fuel salt. Similar studies were conducted with the NaBF 4 --NaF coolant salt. Information developed during the previous operation of the CSTF has been assessed and used to formulate plans for evaluation of in-line analytical methods in future CSTF operations. Electroanalytical and spectrophotometric research suggests that an electroactive protonic species is present in molten NaBF 4 --NaF, and that this species rapidly equilibrates with a volatile proton-containing species. Data obtained from the CSTF indicated that tritium was concentrated in the volatile species. (JGB)

  15. Integrating Multiple Teaching Methods into a General Chemistry Classroom

    Science.gov (United States)

    Francisco, Joseph S.; Nicoll, Gayle; Trautmann, Marcella

    1998-02-01

    In addition to the traditional lecture format, three other teaching strategies (class discussions, concept maps, and cooperative learning) were incorporated into a freshman level general chemistry course. Student perceptions of their involvement in each of the teaching methods, as well as their perceptions of the utility of each method were used to assess the effectiveness of the integration of the teaching strategies as received by the students. Results suggest that each strategy serves a unique purpose for the students and increased student involvement in the course. These results indicate that the multiple teaching strategies were well received by the students and that all teaching strategies are necessary for students to get the most out of the course.

  16. Macroscopic theory of superconductors

    International Nuclear Information System (INIS)

    Carr, W.J. Jr.

    1981-01-01

    A macroscopic theory for bulk superconductors is developed in the framework of the theory for other magnetic materials, where ''magnetization'' current is separated from ''free'' current on the basis of scale. This contrasts with the usual separation into equilibrium and nonequilibrium currents. In the present approach magnetization, on a large macroscopic scale, results from the vortex current, while the Meissner current and other surface currents are surface contributions to the Maxwell j. The results are important for the development of thermodynamics in type-II superconductors. The advantage of the description developed here is that magnetization becomes a local concept and its associated magnetic field can be given physical meaning

  17. CASE METHOD. ACTIVE LEARNING METHODOLOGY TO ACQUIRE SIGNIFICANT IN CHEMISTRY

    Directory of Open Access Journals (Sweden)

    Clotilde Pizarro

    2015-09-01

    Full Text Available In this paper the methodology of cases in first year students of the Engineering Risk Prevention and Environment is applied. For this purpose a real case of contamination occurred at a school in the region of Valparaiso called "La Greda" is presented. If the application starts delivering an extract of the information collected from the media and they made a brief induction on the methodology to be applied. A plenary session, which is debate about possible solutions to the problem and establishing a relationship between the case and drives the chemistry program is then performed. Is concluded that the application of the case method, was a fruitful tool in yields obtained by students, since the percentage of approval was 75%, which is considerably higher than previous years.

  18. Macroscopic magnetic Self assembly

    NARCIS (Netherlands)

    Löthman, Per Arvid

    2018-01-01

    Exploring the macroscopic scale's similarities to the microscale is part and parcel of this thesis as reflected in the research question: what can we learn about the microscopic scale by studying the macroscale? Investigations of the environment in which the self-assembly takes place, and the

  19. Polymer Chemistry--An Elective in the New Leaving Chemistry Course: A Method of Teaching It

    Science.gov (United States)

    Lister, G.

    1972-01-01

    A scheme is suggested for teaching concepts of polymer chemistry. Laboratory activities are suggested for the major topics. Interrelationships of different industrial uses of polymers are emphasized during the course. (PS)

  20. Nuclear fission as a macroscopic quantum tunneling

    International Nuclear Information System (INIS)

    Takigawa, N.

    1995-01-01

    We discuss nuclear fission from the point of view of a macroscopic quantum tunneling, one of whose major interests is to study the effects of environments on the tunneling rate of a macroscopic variable. We show that a vibrational excitation of the fissioning nucleus significantly enhances the fission rate. We show this effect by two different methods. The one is to treat the vibrational excitation as an environmental degree of freedom, the other treats the fission as a two dimensional quantum tunneling. (author)

  1. Macroscopic Optomechanically Induced Transparency

    Science.gov (United States)

    Pate, Jacob; Castelli, Alessandro; Martinez, Luis; Thompson, Johnathon; Chiao, Ray; Sharping, Jay

    Optomechanically induced transparency (OMIT) is an effect wherein the spectrum of a cavity resonance is modified through interference between coupled excitation pathways. In this work we investigate a macroscopic, 3D microwave, superconducting radio frequency (SRF) cavity incorporating a niobium-coated, silicon-nitride membrane as the flexible boundary. The boundary supports acoustic vibrational resonances, which lead to coupling with the microwave resonances of the SRF cavity. The theoretical development and physical understanding of OMIT for our macroscopic SRF cavity is the same as that for other recently-reported OMIT systems despite vastly different optomechanical coupling factors and device sizes. Our mechanical oscillator has a coupling factor of g0 = 2 π . 1 ×10-5 Hz and is roughly 38 mm in diameter. The Q = 5 ×107 for the SRF cavity allows probing of optomechanical effects in the resolved sideband regime.

  2. Superposition and macroscopic observation

    International Nuclear Information System (INIS)

    Cartwright, N.D.

    1976-01-01

    The principle of superposition has long plagued the quantum mechanics of macroscopic bodies. In at least one well-known situation - that of measurement - quantum mechanics predicts a superposition. It is customary to try to reconcile macroscopic reality and quantum mechanics by reducing the superposition to a mixture. To establish consistency with quantum mechanics, values for the apparatus after a measurement are to be distributed in the way predicted by the superposition. The distributions observed, however, are those of the mixture. The statistical predictions of quantum mechanics, it appears, are not borne out by observation in macroscopic situations. It has been shown that, insofar as specific ergodic hypotheses apply to the apparatus after the interaction, the superposition which evolves is experimentally indistinguishable from the corresponding mixture. In this paper an idealized model of the measuring situation is presented in which this consistency can be demonstrated. It includes a simplified version of the measurement solution proposed by Daneri, Loinger, and Prosperi (1962). The model should make clear the kind of statistical evidence required to carry of this approach, and the role of the ergodic hypotheses assumed. (Auth.)

  3. An Analysis of Prospective Chemistry Teachers' Cognitive Structures through Flow Map Method: The Subject of Oxidation and Reduction

    Science.gov (United States)

    Temel, Senar

    2016-01-01

    This study aims to analyse prospective chemistry teachers' cognitive structures related to the subject of oxidation and reduction through a flow map method. Purposeful sampling method was employed in this study, and 8 prospective chemistry teachers from a group of students who had taken general chemistry and analytical chemistry courses were…

  4. Project-Based Learning in Undergraduate Environmental Chemistry Laboratory: Using EPA Methods to Guide Student Method Development for Pesticide Quantitation

    Science.gov (United States)

    Davis, Eric J.; Pauls, Steve; Dick, Jonathan

    2017-01-01

    Presented is a project-based learning (PBL) laboratory approach for an upper-division environmental chemistry or quantitative analysis course. In this work, a combined laboratory class of 11 environmental chemistry students developed a method based on published EPA methods for the extraction of dichlorodiphenyltrichloroethane (DDT) and its…

  5. A Teaching Method on Basic Chemistry for Freshman : Teaching Method with Pre-test and Post-test

    OpenAIRE

    立木, 次郎; 武井, 庚二

    2003-01-01

    This report deals with a teaching method on basic chemistry for freshman. This teaching method contains guidance and instruction to how to understand basic chemistry. Pre-test and post-test have been put into practice each time. Each test was returned to students at class in the following weeks.

  6. UV spectroscopy applied to stratospheric chemistry, methods and results

    Energy Technology Data Exchange (ETDEWEB)

    Karlsen, K.

    1996-03-01

    The publication from the Norwegian Institute for Air Research (NILU) deals with an investigation done on stratospheric chemistry by UV spectroscopy. The scientific goals are briefly discussed, and it gives the results from the measuring and analysing techniques used in the investigation. 6 refs., 11 figs.

  7. Greening a Chemistry Teaching Methods Course at the School of Educational Studies, Universiti Sains Malaysia

    Science.gov (United States)

    Karpudewan, Mageswary; Hj Ismail, Zurida; Mohamed, Norita

    2011-01-01

    Green chemistry is the design, development and implementation of chemical products and processes to reduce or eliminate the use of sub-stances hazardous to human health and the environment. This article reports on the integration of green chemistry and sustainable development concepts (SDCs) into an existing teaching methods course for chemistry…

  8. Nuclear physics: Macroscopic aspects

    International Nuclear Information System (INIS)

    Swiatecki, W.J.

    1993-12-01

    A systematic macroscopic, leptodermous approach to nuclear statics and dynamics is described, based formally on the assumptions ℎ → 0 and b/R << 1, where b is the surface diffuseness and R the nuclear radius. The resulting static model of shell-corrected nuclear binding energies and deformabilities is accurate to better than 1 part in a thousand and yields a firm determination of the principal properties of the nuclear fluid. As regards dynamics, the above approach suggests that nuclear shape evolutions will often be dominated by dissipation, but quantitative comparisons with experimental data are more difficult than in the case of statics. In its simplest liquid drop version the model exhibits interesting formal connections to the classic astronomical problem of rotating gravitating masses

  9. Soft chemistry preparation methods and properties of strontiumtitanate nanoparticles

    Czech Academy of Sciences Publication Activity Database

    Makarova, Marina; Dejneka, Alexandr; Franc, Jiří; Drahokoupil, Jan; Jastrabík, Lubomír; Trepakov, Vladimír

    2010-01-01

    Roč. 32, č. 8 (2010), s. 803-806 ISSN 0925-3467 R&D Projects: GA ČR GA202/08/1009; GA AV ČR KAN301370701; GA MŠk(CZ) 1M06002 Institutional research plan: CEZ:AV0Z10100522; CEZ:AV0Z40400503 Keywords : SrTiO 3 * nanoparticles * soft chemistry * lattice constant Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.679, year: 2010

  10. The application of green chemistry methods in organophosphorus synthesis

    International Nuclear Information System (INIS)

    Odinets, Irina L; Matveeva, E V

    2012-01-01

    Data concerning the synthesis of organophosphorus compounds in ionic liquids, in water and under solvent-free conditions are considered and summarized. It is shown that this strategy, which complies with the definition of green chemistry, has advantages in terms of the rate of the process and the yields of target products as compared with syntheses in common organic solvents. The Wittig, Horner–Wadsworth–Emmons, Kabachnik–Fields, Arbuzov and Michaelis reactions are considered as examples. The bibliography includes 178 references.

  11. Biocoordination chemistry. pH-metry titration method during study of biometal complexing with bioligands

    International Nuclear Information System (INIS)

    Dobrynina, N.A.

    1992-01-01

    Position of bioinorganic chemistry in the system of naturl science, as well as relations between bioinorganic and biocoordination chemistry, were considered. The content of chemical elements in geosphere and biosphere was analyzed. Characteristic features of biometal complexing with bioligands were pointed out. By way of example complex equilibria in solution were studie by the method of pH-metric titration using mathematical simulation. Advantages of the methods totality, when studying biosystems, were emphasized

  12. Microscopic and macroscopic bell inequalities

    International Nuclear Information System (INIS)

    Santos, E.

    1984-01-01

    The Bell inequalities, being derived for micro-systems, cannot be tested by (macroscopic) experiments without additional assumptions. A macroscopic definition of local realism is proposed which might be the starting point for deriving Bell inequalities testable without auxiliary assumptions. (orig.)

  13. Comparison of 2 electrophoretic methods and a wet-chemistry method in the analysis of canine lipoproteins.

    Science.gov (United States)

    Behling-Kelly, Erica

    2016-03-01

    The evaluation of lipoprotein metabolism in small animal medicine is hindered by the lack of a gold standard method and paucity of validation data to support the use of automated chemistry methods available in the typical veterinary clinical pathology laboratory. The physical and chemical differences between canine and human lipoproteins draw into question whether the transference of some of these human methodologies for the study of canine lipoproteins is valid. Validation of methodology must go hand in hand with exploratory studies into the diagnostic or prognostic utility of measuring specific lipoproteins in veterinary medicine. The goal of this study was to compare one commercially available wet-chemistry method to manual and automated lipoprotein electrophoresis in the analysis of canine lipoproteins. Canine lipoproteins from 50 dogs were prospectively analyzed by 2 electrophoretic methods, one automated and one manual method, and one wet-chemistry method. Electrophoretic methods identified a higher proportion of low-density lipoproteins than the wet-chemistry method. Automated electrophoresis occasionally failed to identify very low-density lipoproteins. Wet-chemistry methods designed for evaluation of human lipoproteins are insensitive to canine low-density lipoproteins and may not be applicable to the study of canine lipoproteins. Automated electrophoretic methods will likely require significant modifications if they are to be used in the analysis of canine lipoproteins. Studies aimed at determining the impact of a disease state on lipoproteins should thoroughly investigate the selected methodology prior to the onset of the study. © 2016 American Society for Veterinary Clinical Pathology.

  14. Double electrochemical covalent coupling method based on click chemistry and diazonium chemistry for the fabrication of sensitive amperometric immunosensor.

    Science.gov (United States)

    Qi, Honglan; Li, Min; Zhang, Rui; Dong, Manman; Ling, Chen

    2013-08-20

    A double electrochemical covalent coupling method based on click chemistry and diazonium chemistry for the fabrication of sensitive amperometric immunosensor was developed. As a proof-of-concept, a designed alkyne functionalized human IgG was used as a capture antibody and a HRP-labeled rabbit anti-goat IgG was used as signal antibody for the determination of the anti-human IgG using the sandwich model. The immunosensor was fabricated by electrochemically grafting a phenylazide on the surface of a glassy carbon electrode, and then, by coupling the alkyne functionalized human IgG with the phenylazide group through an electro-click chemistry in the presence of Cu(II). The amperometric measurement for the determination of the anti-human IgG was performed after the fabricated immunosensor was incubated with the target anti-human IgG and then with the HRP-labeled anti-goat IgG at -0.25V in 0.10M PBS (pH 7.0) containing 0.1mM hydroquinone and 2.0mM H2O2. The results showed that the increased current was linear with the logarithm of the concentration of the anti-human IgG in the range from 1.0×10(-10)g mL(-1) to 1.0×10(-8)g mL(-1) with a detection limit of 3×10(-11)g mL(-1). Furthermore, the feasibility of the double electrochemical covalent coupling method proposed in this work for fabricating the amperometric immunosensor array was explored. This work demonstrates that the double electrochemical covalent coupling method is a promising approach for the fabrication of the immunosensor and immunosensor array. Copyright © 2013 Elsevier B.V. All rights reserved.

  15. Quantum equilibria for macroscopic systems

    International Nuclear Information System (INIS)

    Grib, A; Khrennikov, A; Parfionov, G; Starkov, K

    2006-01-01

    Nash equilibria are found for some quantum games with particles with spin-1/2 for which two spin projections on different directions in space are measured. Examples of macroscopic games with the same equilibria are given. Mixed strategies for participants of these games are calculated using probability amplitudes according to the rules of quantum mechanics in spite of the macroscopic nature of the game and absence of Planck's constant. A possible role of quantum logical lattices for the existence of macroscopic quantum equilibria is discussed. Some examples for spin-1 cases are also considered

  16. Quantum equilibria for macroscopic systems

    Energy Technology Data Exchange (ETDEWEB)

    Grib, A [Department of Theoretical Physics and Astronomy, Russian State Pedagogical University, St. Petersburg (Russian Federation); Khrennikov, A [Centre for Mathematical Modelling in Physics and Cognitive Sciences Vaexjoe University (Sweden); Parfionov, G [Department of Mathematics, St. Petersburg State University of Economics and Finances (Russian Federation); Starkov, K [Department of Mathematics, St. Petersburg State University of Economics and Finances (Russian Federation)

    2006-06-30

    Nash equilibria are found for some quantum games with particles with spin-1/2 for which two spin projections on different directions in space are measured. Examples of macroscopic games with the same equilibria are given. Mixed strategies for participants of these games are calculated using probability amplitudes according to the rules of quantum mechanics in spite of the macroscopic nature of the game and absence of Planck's constant. A possible role of quantum logical lattices for the existence of macroscopic quantum equilibria is discussed. Some examples for spin-1 cases are also considered.

  17. Effect of Chemistry Triangle Oriented Learning Media on Cooperative, Individual and Conventional Method on Chemistry Learning Result

    Science.gov (United States)

    Latisma D, L.; Kurniawan, W.; Seprima, S.; Nirbayani, E. S.; Ellizar, E.; Hardeli, H.

    2018-04-01

    The purpose of this study was to see which method are well used with the Chemistry Triangle-oriented learning media. This quasi experimental research involves first grade of senior high school students in six schools namely each two SMA N in Solok city, in Pasaman and two SMKN in Pariaman. The sampling technique was done by Cluster Random Sampling. Data were collected by test and analyzed by one-way anova and Kruskall Wallish test. The results showed that the high school students in Solok learning taught by cooperative method is better than the results of student learning taught by conventional and Individual methods, both for students who have high initial ability and low-ability. Research in SMK showed that the overall student learning outcomes taught by conventional method is better than the student learning outcomes taught by cooperative and individual methods. Student learning outcomes that have high initial ability taught by individual method is better than student learning outcomes that are taught by cooperative method and for students who have low initial ability, there is no difference in student learning outcomes taught by cooperative, individual and conventional methods. Learning in high school in Pasaman showed no significant difference in learning outcomes of the three methods undertaken.

  18. Green's functions in quantum chemistry - I. The Σ perturbation method

    International Nuclear Information System (INIS)

    Sebastian, K.L.

    1978-01-01

    As an improvement over the Hartree-Fock approximation, a Green's Function method - the Σ perturbation method - is investigated for molecular calculations. The method is applied to the hydrogen molecule and to the π-electron system of ethylene under PPP approximation. It is found that when the algebraic approximation is used, the energy obtained is better than that of the HF approach, but is not as good as that of the configuration-interaction method. The main advantage of this procedure is that it is devoid of the most serious defect of HF method, viz. incorrect dissociation limits. (K.B.)

  19. Superconductivity and macroscopic quantum phenomena

    International Nuclear Information System (INIS)

    Rogovin, D.; Scully, M.

    1976-01-01

    It is often asserted that superconducting systems are manifestations of quantum mechanics on a macroscopic scale. In this review article it is demonstrated that this quantum assertion is true within the framework of the microscopic theory of superconductivity. (Auth.)

  20. Macroscopic constraints on string unification

    International Nuclear Information System (INIS)

    Taylor, T.R.

    1989-03-01

    The comparison of sting theory with experiment requires a huge extrapolation from the microscopic distances, of order of the Planck length, up to the macroscopic laboratory distances. The quantum effects give rise to large corrections to the macroscopic predictions of sting unification. I discus the model-independent constraints on the gravitational sector of string theory due to the inevitable existence of universal Fradkin-Tseytlin dilatons. 9 refs

  1. Interpretation of macroscopic quantum phenomena

    International Nuclear Information System (INIS)

    Baumann, K.

    1986-01-01

    It is argued that a quantum theory without observer is required for the interpretation of macroscopic quantum tunnelling. Such a theory is obtained by augmenting QED by the actual electric field in the rest system of the universe. An equation of the motion of this field is formulated form which the correct macroscopic behavior of the universe and the validity of the Born interpretation is derived. Care is taken to use mathematically sound concepts only. (Author)

  2. A handbook of decomposition methods in analytical chemistry

    International Nuclear Information System (INIS)

    Bok, R.

    1984-01-01

    Decomposition methods of metals, alloys, fluxes, slags, calcine, inorganic salts, oxides, nitrides, carbides, borides, sulfides, ores, minerals, rocks, concentrates, glasses, ceramics, organic substances, polymers, phyto- and biological materials from the viewpoint of sample preparation for analysis have been described. The methods are systemitized according to decomposition principle: thermal with the use of electricity, irradiation, dissolution with participation of chemical reactions and without it. Special equipment for different decomposition methods is described. Bibliography contains 3420 references

  3. Problem-Based Learning Method: Secondary Education 10th Grade Chemistry Course Mixtures Topic

    Science.gov (United States)

    Üce, Musa; Ates, Ismail

    2016-01-01

    In this research; aim was determining student achievement by comparing problem-based learning method with teacher-centered traditional method of teaching 10th grade chemistry lesson mixtures topic. Pretest-posttest control group research design is implemented. Research sample includes; two classes of (total of 48 students) an Anatolian High School…

  4. Thai Undergraduate Chemistry Practical Learning Experiences Using the Jigsaw IV Method

    Science.gov (United States)

    Jansoon, Ninna; Somsook, Ekasith; Coll, Richard K.

    2008-01-01

    The research reported in this study consisted of an investigation of student learning experiences in Thai chemistry laboratories using the Jigsaw IV method. A hands-on experiment based on the Jigsaw IV method using a real life example based on green tea beverage was designed to improve student affective variables for studying topics related to…

  5. An Enzymatic Clinical Chemistry Laboratory Experiment Incorporating an Introduction to Mathematical Method Comparison Techniques

    Science.gov (United States)

    Duxbury, Mark

    2004-01-01

    An enzymatic laboratory experiment based on the analysis of serum is described that is suitable for students of clinical chemistry. The experiment incorporates an introduction to mathematical method-comparison techniques in which three different clinical glucose analysis methods are compared using linear regression and Bland-Altman difference…

  6. Interface of nanocatalysis and microfluidic reactors for green chemistry methods

    CSIR Research Space (South Africa)

    Makgwane, PR

    2013-10-01

    Full Text Available The development of green catalytic methods for chemical synthesis and energy generation based on nanocoated catalyst microfluidic systems is a growing area of innovative research. The interface between heterogeneous catalysis and microchannel...

  7. Safety and Waste Management for SAM Chemistry Methods

    Science.gov (United States)

    The General Safety and Waste Management page offers section-specific safety and waste management details for the chemical analytes included in EPA's Selected Analytical Methods for Environmental Remediation and Recovery (SAM).

  8. A Teaching Method on Basic Chemistry for Freshman (II) : Teaching Method with Pre-test and Post-test

    OpenAIRE

    立木, 次郎; 武井, 庚二

    2004-01-01

    This report deals with review of a teaching method on basic chemistry for freshman in this first semester. We tried to review this teaching method with pre-test and post-test by means of the official and private questionnaires. Several hints and thoughts on teaching skills are obtained from this analysis.

  9. Workshop report on large-scale matrix diagonalization methods in chemistry theory institute

    Energy Technology Data Exchange (ETDEWEB)

    Bischof, C.H.; Shepard, R.L.; Huss-Lederman, S. [eds.

    1996-10-01

    The Large-Scale Matrix Diagonalization Methods in Chemistry theory institute brought together 41 computational chemists and numerical analysts. The goal was to understand the needs of the computational chemistry community in problems that utilize matrix diagonalization techniques. This was accomplished by reviewing the current state of the art and looking toward future directions in matrix diagonalization techniques. This institute occurred about 20 years after a related meeting of similar size. During those 20 years the Davidson method continued to dominate the problem of finding a few extremal eigenvalues for many computational chemistry problems. Work on non-diagonally dominant and non-Hermitian problems as well as parallel computing has also brought new methods to bear. The changes and similarities in problems and methods over the past two decades offered an interesting viewpoint for the success in this area. One important area covered by the talks was overviews of the source and nature of the chemistry problems. The numerical analysts were uniformly grateful for the efforts to convey a better understanding of the problems and issues faced in computational chemistry. An important outcome was an understanding of the wide range of eigenproblems encountered in computational chemistry. The workshop covered problems involving self- consistent-field (SCF), configuration interaction (CI), intramolecular vibrational relaxation (IVR), and scattering problems. In atomic structure calculations using the Hartree-Fock method (SCF), the symmetric matrices can range from order hundreds to thousands. These matrices often include large clusters of eigenvalues which can be as much as 25% of the spectrum. However, if Cl methods are also used, the matrix size can be between 10{sup 4} and 10{sup 9} where only one or a few extremal eigenvalues and eigenvectors are needed. Working with very large matrices has lead to the development of

  10. Preparation of red phosphor (Y, Gd)BO3:Eu by soft chemistry methods

    International Nuclear Information System (INIS)

    Cui Xiangzhong; Zhuang Weidong; Yu Zhijian; Xia Tian; Huang Xiaowei; Li Hongwei

    2008-01-01

    The three soft chemistry methods were employed to prepare the red phosphor (Y, Gd)BO 3 :Eu, such as coprecipitation-combustion method, salt assisted combustion method and emulsion method. The main factors affecting particle size, particle distribution and luminescent properties of the product were investigated in detail, and as a result, the preparation processes were optimized. The phosphors were characterized by X-ray diffraction (XRD), scanning electronic microscope (SEM), transmission electronic microscope (TEM) and vacuum ultraviolet (VUV) spectra. Results reveal that phosphors with different morphology, small particle size and high luminescence intensity could be obtained by soft chemistry methods. The difference between the luminescence properties of phosphors in this work and commercial rare earth borate phosphor is discussed. The phosphor with grain shape and high luminescence intensity could be prepared by coprecipitation-combustion method, nanophosphor could be prepared by salt assisted combustion method, and spherical phosphor with a narrow size distribution could be obtained by using emulsion method

  11. Micromechanical study of macroscopic friction and dissipation in idealised granular materials: the effect of interparticle friction

    NARCIS (Netherlands)

    Kruyt, Nicolaas P.; Gutkowski, Witold; Rothenburg, L.; Kowalewski, Tomasz A.

    2004-01-01

    Using Discrete Element Method (DEM) simulations with varying interparticle friction coefficient, the relation between interparticle friction coefficient and macroscopic continuum friction and dissipation is investigated. As expected, macroscopic friction and dilatancy increase with interparticle

  12. Applying flow chemistry: methods, materials, and multistep synthesis.

    Science.gov (United States)

    McQuade, D Tyler; Seeberger, Peter H

    2013-07-05

    The synthesis of complex molecules requires control over both chemical reactivity and reaction conditions. While reactivity drives the majority of chemical discovery, advances in reaction condition control have accelerated method development/discovery. Recent tools include automated synthesizers and flow reactors. In this Synopsis, we describe how flow reactors have enabled chemical advances in our groups in the areas of single-stage reactions, materials synthesis, and multistep reactions. In each section, we detail the lessons learned and propose future directions.

  13. Macroscopic quantum tunneling in Mn12-acetat

    International Nuclear Information System (INIS)

    Beiter, J.; Reissner, M.; Hilscher, G.; Steiner, W.; Pajic, D.; Zadro, K.; Bartel, M.; Linert, W.

    2004-01-01

    Molecules provide the exciting opportunity to study magnetism on the passage from atomic to macroscopic level. One of the most interesting effects in such mesoscopic systems is the appearance of quantum tunnelling of magnetization (MQT) at low temperatures. In the last decade molecular chemistry has had a large impact in this field by providing new single molecule magnets. They consist of small clusters exhibiting superparamagnetic behavior, similar to that of conventional nanomagnetic particles. The advantage of these new materials is that they form macroscopic samples consisting of regularly arranged small identical high-spin clusters which are widely separated by organic molecules. The lack of distributions in size and shape of the magnetic clusters and the very weak intercluster interaction lead in principle to only one barrier for the spin reversal. We present detailed magnetic investigations on a Mn 12 -ac single crystal. In this compound the tetragonal ordered clusters consist of a central tetrahedron of four Mn 4+ (S = 3/2) atoms surrounded by eight Mn 3+ (S = 2) atoms with antiparallel oriented spins, leading to an overall spin moment of S = 10. In the hysteresis loops nine different jumps at regularly spaced fields are identified in the investigated temperature range (1.5 < T < 3 K). At these fields the relaxation of moment due to thermal activation is superimposed by strong quantum tunnelling. In lowering the temperature the time dependence changes from thermally activated to thermally assisted tunnelling. (author)

  14. Analytical Chemistry Laboratory (ACL) procedure compendium. Volume 4, Organic methods

    Energy Technology Data Exchange (ETDEWEB)

    1993-08-01

    This interim notice covers the following: extractable organic halides in solids, total organic halides, analysis by gas chromatography/Fourier transform-infrared spectroscopy, hexadecane extracts for volatile organic compounds, GC/MS analysis of VOCs, GC/MS analysis of methanol extracts of cryogenic vapor samples, screening of semivolatile organic extracts, GPC cleanup for semivolatiles, sample preparation for GC/MS for semi-VOCs, analysis for pesticides/PCBs by GC with electron capture detection, sample preparation for pesticides/PCBs in water and soil sediment, report preparation, Florisil column cleanup for pesticide/PCBs, silica gel and acid-base partition cleanup of samples for semi-VOCs, concentrate acid wash cleanup, carbon determination in solids using Coulometrics` CO{sub 2} coulometer, determination of total carbon/total organic carbon/total inorganic carbon in radioactive liquids/soils/sludges by hot persulfate method, analysis of solids for carbonates using Coulometrics` Model 5011 coulometer, and soxhlet extraction.

  15. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  16. Macroscopic models for traffic safety.

    NARCIS (Netherlands)

    Oppe, S.

    1988-01-01

    Recently there has been an increased interest in the application of macroscopic models for the description of developments in traffic safety. A discussion was started on the causes of the sudden decrease in the number of fatal and injury accidents after 1974. Before that time these numbers had

  17. Information and self-organization a macroscopic approach to complex systems

    CERN Document Server

    Haken, Hermann

    1988-01-01

    Complex systems are ubiquitous, and practically all branches of science ranging from physics through chemistry and biology to economics and sociology have to deal with them. In this book we wish to present concepts and methods for dealing with complex systems from a unifying point of view. Therefore it may be of inter­ est to graduate students, professors and research workers who are concerned with theoretical work in the above-mentioned fields. The basic idea for our unified ap­ proach sterns from that of synergetics. In order to find unifying principles we shall focus our attention on those situations where a complex system changes its macroscopic behavior qualitatively, or in other words, where it changes its macroscopic spatial, temporal or functional structure. Until now, the theory of synergetics has usually begun with a microscopic or mesoscopic description of a complex system. In this book we present an approach which starts out from macroscopic data. In particular we shall treat systems that acquir...

  18. The importance of radiochemistry and indicator methods for the chemistry of traces

    International Nuclear Information System (INIS)

    Benes, P.; Majer, V.

    1980-01-01

    Sensitivity is compared for common chemical methods with respect to nonradioactive materials and methods for determining trace amounts of radioactive substances. The concept of trace amounts is explained and some other notions and terms are discussed from the point of view of chemistry and radiochemistry. The problem of radiation effect is briefly assessed on a sample of material containing trace amounts of a radionuclide and the isotopic effect problem in hydrogen is treated. (M.S.)

  19. Positronium chemistry

    CERN Document Server

    Green, James

    1964-01-01

    Positronium Chemistry focuses on the methodologies, reactions, processes, and transformations involved in positronium chemistry. The publication first offers information on positrons and positronium and experimental methods, including mesonic atoms, angular correlation measurements, annihilation spectra, and statistical errors in delayed coincidence measurements. The text then ponders on positrons in gases and solids. The manuscript takes a look at the theoretical chemistry of positronium and positronium chemistry in gases. Topics include quenching, annihilation spectrum, delayed coincidence

  20. Iterative ensemble variational methods for nonlinear data assimilation: Application to transport and atmospheric chemistry

    International Nuclear Information System (INIS)

    Haussaire, Jean-Matthieu

    2017-01-01

    Data assimilation methods are constantly evolving to adapt to the various application domains. In atmospheric sciences, each new algorithm has first been implemented on numerical weather prediction models before being ported to atmospheric chemistry models. It has been the case for 4D variational methods and ensemble Kalman filters for instance. The new 4D ensemble variational methods (4D EnVar) are no exception. They were developed to take advantage of both variational and ensemble approaches and they are starting to be used in operational weather prediction centers, but have yet to be tested on operational atmospheric chemistry models. The validation of new data assimilation methods on these models is indeed difficult because of the complexity of such models. It is hence necessary to have at our disposal low-order models capable of synthetically reproducing key physical phenomena from operational models while limiting some of their hardships. Such a model, called L95-GRS, has therefore been developed. Il combines the simple meteorology from the Lorenz-95 model to a tropospheric ozone chemistry module with 7 chemical species. Even though it is of low dimension, it reproduces some of the physical and chemical phenomena observable in real situations. A data assimilation method, the iterative ensemble Kalman smoother (IEnKS), has been applied to this model. It is an iterative 4D EnVar method which solves the full non-linear variational problem. This application validates 4D EnVar methods in the context of non-linear atmospheric chemistry, but also raises the first limits of such methods, most noticeably when they are applied to weakly coupled stable models. After this experiment, results have been extended to a realistic atmospheric pollution prediction model. 4D EnVar methods, via the IEnKS, have once again shown their potential to take into account the non-linearity of the chemistry model in a controlled environment, with synthetic observations. However, the

  1. Preparation of SnO2 Nanoparticles by Two Different Wet Chemistry Methods

    International Nuclear Information System (INIS)

    Ridha, N.J.; Akrajas Ali Umar; Muhammad Yahya; Muhammad Mat Salleh; Mohamad Hafizuddin Jumali

    2011-01-01

    The objective of this project is to prepare SnO 2 nanoparticles by two different wet chemistry methods namely sol gel and direct growth methods. The XRD results indicated that both samples are single phase SnO 2 . The FE-SEM micrographs displayed that SnO 2 nanoparticles prepared in first method exhibited a round shape with particle size around 15 nm while the second method produced SnO 2 nano rod with length and width of 570 nm and 55 nm respectively. Energy gap values for SnO 2 nanospheres and nano rods were 4.38 and 4.34 eV respectively. (author)

  2. Metformin: A Review of Characteristics, Properties, Analytical Methods and Impact in the Green Chemistry.

    Science.gov (United States)

    da Trindade, Mariana Teixeira; Kogawa, Ana Carolina; Salgado, Hérida Regina Nunes

    2018-01-02

    Diabetes mellitus (DM) is considered a public health problem. The initial treatment consists of improving the lifestyle and making changes in the diet. When these changes are not enough, the use of medication becomes necessary. The metformin aims to reduce the hepatic production of glucose and is the preferred treatment for type 2. The objective is to survey the characteristics and properties of metformin, as well as hold a discussion on the existing analytical methods to green chemistry and their impacts for both the operator and the environment. For the survey, data searches were conducted by scientific papers in the literature as well as in official compendium. The characteristics and properties are shown, also, methods using liquid chromatography techniques, titration, absorption spectrophotometry in the ultraviolet and the infrared region. Most of the methods presented are not green chemistry oriented. It is necessary the awareness of everyone involved in the optimization of the methods applied through the implementation of green chemistry to determine the metformin.

  3. A general method for the inclusion of radiation chemistry in astrochemical models.

    Science.gov (United States)

    Shingledecker, Christopher N; Herbst, Eric

    2018-02-21

    In this paper, we propose a general formalism that allows for the estimation of radiolysis decomposition pathways and rate coefficients suitable for use in astrochemical models, with a focus on solid phase chemistry. Such a theory can help increase the connection between laboratory astrophysics experiments and astrochemical models by providing a means for modelers to incorporate radiation chemistry into chemical networks. The general method proposed here is targeted particularly at the majority of species now included in chemical networks for which little radiochemical data exist; however, the method can also be used as a starting point for considering better studied species. We here apply our theory to the irradiation of H 2 O ice and compare the results with previous experimental data.

  4. Analytical chemistry in semiconductor manufacturing: Techniques, role of nuclear methods and need for quality control

    International Nuclear Information System (INIS)

    1989-06-01

    This report is the result of a consultants meeting held in Gaithersburg, USA, 2-3 October 1987. The meeting was hosted by the National Bureau of Standards and Technology, and it was attended by 18 participants from Denmark, Finland, India, Japan, Norway, People's Republic of China and the USA. The purpose of the meeting was to assess the present status of analytical chemistry in semiconductor manufacturing, the role of nuclear analytical methods and the need for internationally organized quality control of the chemical analysis. The report contains the three presentations in full and a summary report of the discussions. Thus, it gives an overview of the need of analytical chemistry in manufacturing of silicon based devices, the use of nuclear analytical methods, and discusses the need for quality control. Refs, figs and tabs

  5. Phenomenological modeling of combustion and NOx emissions using detailed tabulated chemistry methods in diesel engines

    OpenAIRE

    Rezaei, R.; Dinkelacker, F.; Tilch, B.; Delebinski, T.; Brauer, M.

    2016-01-01

    Enhancing the predictive quality of engine models, while maintaining an affordable computational cost, is of great importance. In this study, a phenomenological combustion and a tabulated NOx model, focusing on efficient modeling and improvement of computational effort, is presented. The proposed approach employs physical and chemical sub-models for local processes such as injection, spray formation, ignition, combustion, and NOx formation, being based on detailed tabulated chemistry methods....

  6. Considerations for the independent reaction times and step-by-step methods for radiation chemistry simulations

    Science.gov (United States)

    Plante, Ianik; Devroye, Luc

    2017-10-01

    Ionizing radiation interacts with the water molecules of the tissues mostly by ionizations and excitations, which result in the formation of the radiation track structure and the creation of radiolytic species such as H.,.OH, H2, H2O2, and e-aq. After their creation, these species diffuse and may chemically react with the neighboring species and with the molecules of the medium. Therefore radiation chemistry is of great importance in radiation biology. As the chemical species are not distributed homogeneously, the use of conventional models of homogeneous reactions cannot completely describe the reaction kinetics of the particles. Actually, many simulations of radiation chemistry are done using the Independent Reaction Time (IRT) method, which is a very fast technique to calculate radiochemical yields but which do not calculate the positions of the radiolytic species as a function of time. Step-by-step (SBS) methods, which are able to provide such information, have been used only sparsely because these are time-consuming in terms of calculation. Recent improvements in computer performance now allow the regular use of the SBS method in radiation chemistry. The SBS and IRT methods are both based on the Green's functions of the diffusion equation (GFDE). In this paper, several sampling algorithms of the GFDE and for the IRT method are presented. We show that the IRT and SBS methods are exactly equivalent for 2-particles systems for diffusion and partially diffusion-controlled reactions between non-interacting particles. We also show that the results obtained with the SBS simulation method with periodic boundary conditions are in agreement with the predictions by classical reaction kinetics theory, which is an important step towards using this method for modelling of biochemical networks and metabolic pathways involved in oxidative stress. Finally, the first simulation results obtained with the code RITRACKS (Relativistic Ion Tracks) are presented.

  7. Large-scale photochemical reactions of nanocrystalline suspensions: a promising green chemistry method.

    Science.gov (United States)

    Veerman, Marcel; Resendiz, Marino J E; Garcia-Garibay, Miguel A

    2006-06-08

    Photochemical reactions in the solid state can be scaled up from a few milligrams to 10 grams by using colloidal suspensions of a photoactive molecular crystal prepared by the solvent shift method. Pure products are recovered by filtration, and the use of H(2)O as a suspension medium makes this method a very attractive one from a green chemistry perspective. Using the photodecarbonylation of dicumyl ketone (DCK) as a test system, we show that reaction efficiencies in colloidal suspensions rival those observed in solution. [reaction: see text

  8. Chemistry and liquid chromatography methods for the analyses of primary oxidation products of triacylglycerols.

    Science.gov (United States)

    Zeb, A

    2015-05-01

    Triacylglycerols (TAGs) are one of the major components of the cells in higher biological systems, which can act as an energy reservoir in the living cells. The unsaturated fatty acid moiety is the key site of oxidation and formation of oxidation compounds. The TAG free radical generates several primary oxidation compounds. These include hydroperoxides, hydroxides, epidioxides, hydroperoxy epidioxides, hydroxyl epidioxides, and epoxides. The presence of these oxidized TAGs in the cell increases the chances of several detrimental processes. For this purpose, several liquid chromatography (LC) methods were reported in their analyses. This review is therefore focused on the chemistry, oxidation, extraction, and the LC methods reported in the analyses of oxidized TAGs. The studies on thin-layer chromatography were mostly focused on the total oxidized TAGs separation and employ hexane as major solvent. High-performance LC (HPLC) methods were discussed in details along with their merits and demerits. It was found that most of the HPLC methods employed isocratic elution with methanol and acetonitrile as major solvents with an ultraviolet detector. The coupling of HPLC with mass spectrometry (MS) highly increases the efficiency of analysis as well as enables reliable structural elucidation. The use of MS was found to be helpful in studying the oxidation chemistry of TAGs and needs to be extended to the complex biological systems.

  9. Discrete mathematical data analysis approach: a valuable assessment method for sustainable chemistry.

    Science.gov (United States)

    Voigt, Kristina; Scherb, Hagen; Bruggemann, Rainer; Schramm, Karl-Werner

    2013-06-01

    Sustainable/Green Chemistry is a chemical philosophy encouraging the design of products and processes that reduce or eliminate the use and generation of hazardous substances. In this respect, metrical scientific disciplines like Chemometrics are important, because they indicate criteria for chemicals being hazardous or not. We demonstrated that sustainable principles in the disciplines Green Chemistry, Green Engineering, and Sustainability in Information Technology have main aspects in common. The use of non-hazardous chemicals or the more efficient use of chemical substances is one of these aspects. We take a closer look on the topic of the hazards of chemical substances. Our research focuses on data analyses concerning environmental chemicals named Persistent Organic Pollutants (POPs), which are found all over the world and pose a large risk to environment as well as to humans. The evaluation of the data is a major step in the elucidation of the danger of these chemicals. The data analysis method demonstrated here, is based on the theory of partially ordered sets and provides a generalized ranking. In our approach we investigate data sets of breast milk samples of women in Denmark, Finland, and Turkey which contained measurable levels of 20 POPs. The goal is twofold: On the one side the hazardous chemicals are to be identified and on the other side possible differences among the three nations should be detected, because in that case possible different uptake mechanisms may be supposed. The data analysis is performed by the free available software package PyHasse, written by the third author. We conclude that the data analysis method can well be applied for distinguishing between more or less dangerous existing chemicals. Furthermore, it should be used in sustainable chemistry in the same manner for detecting more and less sustainable chemicals. Copyright © 2013 Elsevier B.V. All rights reserved.

  10. Seismic scanning tunneling macroscope - Theory

    KAUST Repository

    Schuster, Gerard T.

    2012-09-01

    We propose a seismic scanning tunneling macroscope (SSTM) that can detect the presence of sub-wavelength scatterers in the near-field of either the source or the receivers. Analytic formulas for the time reverse mirror (TRM) profile associated with a single scatterer model show that the spatial resolution limit to be, unlike the Abbe limit of λ/2, independent of wavelength and linearly proportional to the source-scatterer separation as long as the point scatterer is in the near-field region; if the sub-wavelength scatterer is a spherical impedance discontinuity then the resolution will also be limited by the radius of the sphere. Therefore, superresolution imaging can be achieved as the scatterer approaches the source. This is analogous to an optical scanning tunneling microscope that has sub-wavelength resolution. Scaled to seismic frequencies, it is theoretically possible to extract 100 Hz information from 20 Hz data by imaging of near-field seismic energy.

  11. Seismic scanning tunneling macroscope - Theory

    KAUST Repository

    Schuster, Gerard T.; Hanafy, Sherif M.; Huang, Yunsong

    2012-01-01

    We propose a seismic scanning tunneling macroscope (SSTM) that can detect the presence of sub-wavelength scatterers in the near-field of either the source or the receivers. Analytic formulas for the time reverse mirror (TRM) profile associated with a single scatterer model show that the spatial resolution limit to be, unlike the Abbe limit of λ/2, independent of wavelength and linearly proportional to the source-scatterer separation as long as the point scatterer is in the near-field region; if the sub-wavelength scatterer is a spherical impedance discontinuity then the resolution will also be limited by the radius of the sphere. Therefore, superresolution imaging can be achieved as the scatterer approaches the source. This is analogous to an optical scanning tunneling microscope that has sub-wavelength resolution. Scaled to seismic frequencies, it is theoretically possible to extract 100 Hz information from 20 Hz data by imaging of near-field seismic energy.

  12. Fundamentals of nuclear chemistry

    International Nuclear Information System (INIS)

    Majer, K.

    1982-01-01

    The textbook is a Czech-to-German translation of the second revised edition and covers the subject under the headings: general nuclear chemistry, methods of nuclear chemistry, preparative nuclear chemistry, analytical nuclear chemistry, and applied chemistry. The book is especially directed to students

  13. Mixed-Methods Study of Online and Written Organic Chemistry Homework

    Science.gov (United States)

    Malik, Kinza; Martinez, Nylvia; Romero, Juan; Schubel, Skyler; Janowicz, Philip A.

    2014-01-01

    Connect for organic chemistry is an online learning tool that gives students the opportunity to learn about all aspects of organic chemistry through the ease of the digital world. This research project consisted of two fundamental questions. The first was to discover whether there was a difference in undergraduate organic chemistry content…

  14. Application of machine-learning methods to solid-state chemistry: ferromagnetism in transition metal alloys

    International Nuclear Information System (INIS)

    Landrum, G.A.Gregory A.; Genin, Hugh

    2003-01-01

    Machine-learning methods are a collection of techniques for building predictive models from experimental data. The algorithms are problem-independent: the chemistry and physics of the problem being studied are contained in the descriptors used to represent the known data. The application of a variety of machine-learning methods to the prediction of ferromagnetism in ordered and disordered transition metal alloys is presented. Applying a decision tree algorithm to build a predictive model for ordered phases results in a model that is 100% accurate. The same algorithm achieves 99% accuracy when trained on a data set containing both ordered and disordered phases. Details of the descriptor sets for both applications are also presented

  15. An Efficient and Straightforward Method for Radiolabeling of Nanoparticles with {sup 64}Cu via Click Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Dong-Eun [Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, Jeongeup 580-185 (Korea, Republic of); Kim, Kwangmeyung [Center for Theragnosis, Biomedical Research Institute, Korea Institute of Science and Technology (KIST), Seoul 136-791 (Korea, Republic of); Park, Sang Hyun [Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, Jeongeup 580-185 (Korea, Republic of); Department of Radiobiotechnology and Applied Radioisotope Science, Korea University of Science and Technology, Deajeon 305-350 (Korea, Republic of)

    2015-07-01

    Recently, nanoparticles have received a great deal of interest in diagnosis and therapy applications. Since nanoparticles possess intrinsic features that are often required for a drug delivery system and diagnosis, they have potential to be used as platforms for integrating imaging and therapeutic functions, simultaneously. Intrinsic issues that are associated with theranostic nanoparticles, particularly in cancer treatment, include an efficient and straightforward radiolabeling method for understanding the in vivo biodistribution of nanoparticles to reach the tumor region, and monitoring therapeutic responses. Herein, we investigated a facile and highly efficient strategy to prepare radiolabeled nanoparticles with {sup 64}Cu via a strain-promoted azide, i.e., an alkyne cycloaddition strategy, which is often referred to as click chemistry. First, the azide (N3) group, which allows for the preparation of radiolabeled nanoparticles by copper-free click chemistry, was incorporated into glycol chitosan nanoparticles (CNPs). Second, the strained cyclooctyne derivative, dibenzyl cyclooctyne (DBCO) conjugated with a 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic acid (DOTA) chelator, was synthesized for preparing the pre-radiolabeled alkyne complex with {sup 64}Cu radionuclide. Following incubation with the {sup 64}Cu-radiolabeled DBCO complex (DBCO-PEG4-Lys-DOTA-{sup 64}Cu with high specific activity, 18.5 GBq/μ mol), the azide-functionalized CNPs were radiolabeled successfully with {sup 64}Cu, with a high radiolabeling efficiency and a high radiolabeling yield (>98%). Importantly, the radiolabeling of CNPs by copper-free click chemistry was accomplished within 30 min, with great efficiency in aqueous conditions. After {sup 64}Cu-CNPs were intravenously administered to tumor-bearing mice, the real time, in vivo biodistribution and tumor-targeting ability of {sup 64}Cu-CNPs were quantitatively evaluated by micro-PET images of tumor-bearing mice. These results

  16. Verification of chemistry reference ranges using a simple method in sub-Saharan Africa

    Directory of Open Access Journals (Sweden)

    Irith De Baetselier

    2016-10-01

    Full Text Available Background: Chemistry safety assessments are interpreted by using chemistry reference ranges (CRRs. Verification of CRRs is time consuming and often requires a statistical background. Objectives: We report on an easy and cost-saving method to verify CRRs. Methods: Using a former method introduced by Sigma Diagnostics, three study sites in sub- Saharan Africa, Bondo, Kenya, and Pretoria and Bloemfontein, South Africa, verified the CRRs for hepatic and renal biochemistry assays performed during a clinical trial of HIV antiretroviral pre-exposure prophylaxis. The aspartate aminotransferase/alanine aminotransferase, creatinine and phosphorus results from 10 clinically-healthy participants at the screening visit were used. In the event the CRRs did not pass the verification, new CRRs had to be calculated based on 40 clinically-healthy participants. Results: Within a few weeks, the study sites accomplished verification of the CRRs without additional costs. The aspartate aminotransferase reference ranges for the Bondo, Kenya site and the alanine aminotransferase reference ranges for the Pretoria, South Africa site required adjustment. The phosphorus CRR passed verification and the creatinine CRR required adjustment at every site. The newly-established CRR intervals were narrower than the CRRs used previously at these study sites due to decreases in the upper limits of the reference ranges. As a result, more toxicities were detected. Conclusion: To ensure the safety of clinical trial participants, verification of CRRs should be standard practice in clinical trials conducted in settings where the CRR has not been validated for the local population. This verification method is simple, inexpensive, and can be performed by any medical laboratory.

  17. Microscopic to macroscopic depletion model development for FORMOSA-P

    International Nuclear Information System (INIS)

    Noh, J.M.; Turinsky, P.J.; Sarsour, H.N.

    1996-01-01

    Microscopic depletion has been gaining popularity with regard to employment in reactor core nodal calculations, mainly attributed to the superiority of microscopic depletion in treating spectral history effects during depletion. Another trend is the employment of loading pattern optimization computer codes in support of reload core design. Use of such optimization codes has significantly reduced design efforts to optimize reload core loading patterns associated with increasingly complicated lattice designs. A microscopic depletion model has been developed for the FORMOSA-P pressurized water reactor (PWR) loading pattern optimization code. This was done for both fidelity improvements and to make FORMOSA-P compatible with microscopic-based nuclear design methods. Needless to say, microscopic depletion requires more computational effort compared with macroscopic depletion. This implies that microscopic depletion may be computationally restrictive if employed during the loading pattern optimization calculation because many loading patterns are examined during the course of an optimization search. Therefore, the microscopic depletion model developed here uses combined models of microscopic and macroscopic depletion. This is done by first performing microscopic depletions for a subset of possible loading patterns from which 'collapsed' macroscopic cross sections are obtained. The collapsed macroscopic cross sections inherently incorporate spectral history effects. Subsequently, the optimization calculations are done using the collapsed macroscopic cross sections. Using this approach allows maintenance of microscopic depletion level accuracy without substantial additional computing resources

  18. Content-related interactions and methods of reasoning within self-initiated organic chemistry study groups

    Science.gov (United States)

    Christian, Karen Jeanne

    2011-12-01

    Students often use study groups to prepare for class or exams; yet to date, we know very little about how these groups actually function. This study looked at the ways in which undergraduate organic chemistry students prepared for exams through self-initiated study groups. We sought to characterize the methods of social regulation, levels of content processing, and types of reasoning processes used by students within their groups. Our analysis showed that groups engaged in predominantly three types of interactions when discussing chemistry content: co-construction, teaching, and tutoring. Although each group engaged in each of these types of interactions at some point, their prevalence varied between groups and group members. Our analysis suggests that the types of interactions that were most common depended on the relative content knowledge of the group members as well as on the difficulty of the tasks in which they were engaged. Additionally, we were interested in characterizing the reasoning methods used by students within their study groups. We found that students used a combination of three content-relevant methods of reasoning: model-based reasoning, case-based reasoning, or rule-based reasoning, in conjunction with one chemically-irrelevant method of reasoning: symbol-based reasoning. The most common way for groups to reason was to use rules, whereas the least common way was for students to work from a model. In general, student reasoning correlated strongly to the subject matter to which students were paying attention, and was only weakly related to student interactions. Overall, results from this study may help instructors to construct appropriate tasks to guide what and how students study outside of the classroom. We found that students had a decidedly strategic approach in their study groups, relying heavily on material provided by their instructors, and using the reasoning strategies that resulted in the lowest levels of content processing. We suggest

  19. Bell-inequality tests with macroscopic entangled states of light

    Energy Technology Data Exchange (ETDEWEB)

    Stobinska, M. [Max Planck Institute for the Science of Light, Erlangen (Germany); Institute for Theoretical Physics II, Erlangen-Nuernberg University, Erlangen (Germany); Sekatski, P.; Gisin, N. [Group of Applied Physics, University of Geneva, Geneva (Switzerland); Buraczewski, A. [Faculty of Electronics and Information Technology, Warsaw University of Technology, Warsaw (Poland); Leuchs, G. [Max Planck Institute for the Science of Light, Erlangen (Germany); Institute for Optics, Information and Photonics, Erlangen-Nuernberg University, Erlangen (Germany)

    2011-09-15

    Quantum correlations may violate the Bell inequalities. Most experimental schemes confirming this prediction have been realized in all-optical Bell tests suffering from the detection loophole. Experiments which simultaneously close this loophole and the locality loophole are highly desirable and remain challenging. An approach to loophole-free Bell tests is based on amplification of the entangled photons (i.e., on macroscopic entanglement), for which an optical signal should be easy to detect. However, the macroscopic states are partially indistinguishable by classical detectors. An interesting idea to overcome these limitations is to replace the postselection by an appropriate preselection immediately after the amplification. This is in the spirit of state preprocessing revealing hidden nonlocality. Here, we examine one of the possible preselections, but the presented tools can be used for analysis of other schemes. Filtering methods making the macroscopic entanglement useful for Bell tests and quantum protocols are the subject of an intensive study in the field nowadays.

  20. Plasmonic direct writing lithography with a macroscopical contact probe

    Science.gov (United States)

    Huang, Yuerong; Liu, Ling; Wang, Changtao; Chen, Weidong; Liu, Yunyue; Li, Ling

    2018-05-01

    In this work, we design a plasmonic direct writing lithography system with a macroscopical contact probe to achieve nanometer scale spots. The probe with bowtie-shaped aperture array adopts spring hinge and beam deflection method (BDM) to realize near-field lithography. Lithography results show that a macroscopical plasmonic contact probe can achieve a patterning resolution of around 75 nm at 365 nm wavelength, and demonstrate that the lithography system is promising for practical applications due to beyond the diffraction limit, low cost, and simplification of system configuration. CST calculations provide a guide for the design of recording structure and the arrangement of placing polarizer.

  1. Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods.

    Science.gov (United States)

    Moitessier, Nicolas; Pottel, Joshua; Therrien, Eric; Englebienne, Pablo; Liu, Zhaomin; Tomberg, Anna; Corbeil, Christopher R

    2016-09-20

    Computational methods for docking small molecules to proteins are prominent in drug discovery. There are hundreds, if not thousands, of documented examples-and several pertinent cases within our research program. Fifteen years ago, our first docking-guided drug design project yielded nanomolar metalloproteinase inhibitors and illustrated the potential of structure-based drug design. Subsequent applications of docking programs to the design of integrin antagonists, BACE-1 inhibitors, and aminoglycosides binding to bacterial RNA demonstrated that available docking programs needed significant improvement. At that time, docking programs primarily considered flexible ligands and rigid proteins. We demonstrated that accounting for protein flexibility, employing displaceable water molecules, and using ligand-based pharmacophores improved the docking accuracy of existing methods-enabling the design of bioactive molecules. The success prompted the development of our own program, Fitted, implementing all of these aspects. The primary motivation has always been to respond to the needs of drug design studies; the majority of the concepts behind the evolution of Fitted are rooted in medicinal chemistry projects and collaborations. Several examples follow: (1) Searching for HDAC inhibitors led us to develop methods considering drug-zinc coordination and its effect on the pKa of surrounding residues. (2) Targeting covalent prolyl oligopeptidase (POP) inhibitors prompted an update to Fitted to identify reactive groups and form bonds with a given residue (e.g., a catalytic residue) when the geometry allows it. Fitted-the first fully automated covalent docking program-was successfully applied to the discovery of four new classes of covalent POP inhibitors. As a result, efficient stereoselective syntheses of a few screening hits were prioritized rather than synthesizing large chemical libraries-yielding nanomolar inhibitors. (3) In order to study the metabolism of POP inhibitors by

  2. Verification of chemistry reference ranges using a simple method in sub-Saharan Africa.

    Science.gov (United States)

    De Baetselier, Irith; Taylor, Douglas; Mandala, Justin; Nanda, Kavita; Van Campenhout, Christel; Agingu, Walter; Madurai, Lorna; Barsch, Eva-Maria; Deese, Jennifer; Van Damme, Lut; Crucitti, Tania

    2016-01-01

    Chemistry safety assessments are interpreted by using chemistry reference ranges (CRRs). Verification of CRRs is time consuming and often requires a statistical background. We report on an easy and cost-saving method to verify CRRs. Using a former method introduced by Sigma Diagnostics, three study sites in sub-Saharan Africa, Bondo, Kenya, and Pretoria and Bloemfontein, South Africa, verified the CRRs for hepatic and renal biochemistry assays performed during a clinical trial of HIV antiretroviral pre-exposure prophylaxis. The aspartate aminotransferase/alanine aminotransferase, creatinine and phosphorus results from 10 clinically-healthy participants at the screening visit were used. In the event the CRRs did not pass the verification, new CRRs had to be calculated based on 40 clinically-healthy participants. Within a few weeks, the study sites accomplished verification of the CRRs without additional costs. The aspartate aminotransferase reference ranges for the Bondo, Kenya site and the alanine aminotransferase reference ranges for the Pretoria, South Africa site required adjustment. The phosphorus CRR passed verification and the creatinine CRR required adjustment at every site. The newly-established CRR intervals were narrower than the CRRs used previously at these study sites due to decreases in the upper limits of the reference ranges. As a result, more toxicities were detected. To ensure the safety of clinical trial participants, verification of CRRs should be standard practice in clinical trials conducted in settings where the CRR has not been validated for the local population. This verification method is simple, inexpensive, and can be performed by any medical laboratory.

  3. Enhancing Academic Achievement and Retention in Senior Secondary School Chemistry through Discussion and Lecture Methods: A Case Study of Some Selected Secondary Schools in Gboko, Benue State, Nigeria

    Science.gov (United States)

    Omwirhiren, Efe M.

    2015-01-01

    The present study was initiated to determine how academic achievement and retention in chemistry is enhanced using the two instructional methods among SSII students and ascertained the differential performance of male and female students in chemistry with a view of improving student performance in chemistry. The study adopted a non-equivalent…

  4. Variational methods for direct/inverse problems of atmospheric dynamics and chemistry

    Science.gov (United States)

    Penenko, Vladimir; Penenko, Alexey; Tsvetova, Elena

    2013-04-01

    We present a variational approach for solving direct and inverse problems of atmospheric hydrodynamics and chemistry. It is important that the accurate matching of numerical schemes has to be provided in the chain of objects: direct/adjoint problems - sensitivity relations - inverse problems, including assimilation of all available measurement data. To solve the problems we have developed a new enhanced set of cost-effective algorithms. The matched description of the multi-scale processes is provided by a specific choice of the variational principle functionals for the whole set of integrated models. Then all functionals of variational principle are approximated in space and time by splitting and decomposition methods. Such approach allows us to separately consider, for example, the space-time problems of atmospheric chemistry in the frames of decomposition schemes for the integral identity sum analogs of the variational principle at each time step and in each of 3D finite-volumes. To enhance the realization efficiency, the set of chemical reactions is divided on the subsets related to the operators of production and destruction. Then the idea of the Euler's integrating factors is applied in the frames of the local adjoint problem technique [1]-[3]. The analytical solutions of such adjoint problems play the role of integrating factors for differential equations describing atmospheric chemistry. With their help, the system of differential equations is transformed to the equivalent system of integral equations. As a result we avoid the construction and inversion of preconditioning operators containing the Jacobi matrixes which arise in traditional implicit schemes for ODE solution. This is the main advantage of our schemes. At the same time step but on the different stages of the "global" splitting scheme, the system of atmospheric dynamic equations is solved. For convection - diffusion equations for all state functions in the integrated models we have developed the

  5. Influence of functionalized silicones on hair fiber-fiber interactions and on the relationship with the macroscopic behavior of hair assembly.

    Science.gov (United States)

    Dussaud, Anne; Fieschi-Corso, Lara

    2009-01-01

    It is well established that silicones alter hair surface properties and that silicones have a significant impact on the macroscopic behavior of hair assembly, such as visual appearance, combing performance and manageability of the hair. In order to fine-tune the chemistry of functionlized silicones for specific consumer benefits and hair types, we investigated the influence of silicones on hair fiber-fiber interactions and their correlation to hair volume. The incline plane fiber loop method, implemented with a high-precision motorized rotary stage, was used to quantify the fiber-fiber interactions. Low load static friction was studied as a function of polymer molecular weight, dose and chemical architecture. This information was related to the macroscopic behavior of hair assembly, using virgin curly hair in high humidity.

  6. Nuclear chemistry

    International Nuclear Information System (INIS)

    Vertes, A.; Kiss, I.

    1987-01-01

    This book is an introduction to the application of nuclear science in modern chemistry. The first group of chapters discuss the basic phenomena and concepts of nuclear physics with emphasis on their relation to chemical problems, including the main properties and the composition of atomic nuclei, nuclear reactions, radioactive decay and interactions of radiation with matter. These chapters provide the basis for understanding the following chapters which encompass the wide scope of nuclear chemistry. The methods of the investigation of chemical structure based on the interaction of nuclear radiation with matter including positronium chemistry and other exotic atoms is elaborated in particular detail. Separate chapters are devoted to the use of radioactive tracers, the chemical consequences of nuclear processes (i.e. hot atom chemistry), radiation chemistry, isotope effects and their applications, and the operation of nuclear reactors

  7. Nuclear chemistry

    International Nuclear Information System (INIS)

    Vertes, A.; Kiss, I.

    1987-01-01

    This book is an introduction to the application of nuclear science in modern chemistry. The first group of chapters discuss the basic phenomena and concepts of nuclear physics with emphasis on their relation to chemical problems, including the main properties and the composition of atomic nuclei, nuclear reactions, radioactive decay and interactions of radiation with matter. These chapters provide the basis for understanding the following chapters which encompass the wide scope of nuclear chemistry. The methods of the investigation of chemical structure based on the interaction of nuclear radiation with matter including positronium chemistry and other exotic atoms is elaborated in particular detail. Separate chapters are devoted to the use of radioactive tracers, the chemical consequences of nuclear processes (i.e. hot atom chemistry), radiation chemistry, isotope effects and their applications, and the operation of nuclear reactors. (Auth.)

  8. Rank distributions: A panoramic macroscopic outlook

    Science.gov (United States)

    Eliazar, Iddo I.; Cohen, Morrel H.

    2014-01-01

    This paper presents a panoramic macroscopic outlook of rank distributions. We establish a general framework for the analysis of rank distributions, which classifies them into five macroscopic "socioeconomic" states: monarchy, oligarchy-feudalism, criticality, socialism-capitalism, and communism. Oligarchy-feudalism is shown to be characterized by discrete macroscopic rank distributions, and socialism-capitalism is shown to be characterized by continuous macroscopic size distributions. Criticality is a transition state between oligarchy-feudalism and socialism-capitalism, which can manifest allometric scaling with multifractal spectra. Monarchy and communism are extreme forms of oligarchy-feudalism and socialism-capitalism, respectively, in which the intrinsic randomness vanishes. The general framework is applied to three different models of rank distributions—top-down, bottom-up, and global—and unveils each model's macroscopic universality and versatility. The global model yields a macroscopic classification of the generalized Zipf law, an omnipresent form of rank distributions observed across the sciences. An amalgamation of the three models establishes a universal rank-distribution explanation for the macroscopic emergence of a prevalent class of continuous size distributions, ones governed by unimodal densities with both Pareto and inverse-Pareto power-law tails.

  9. XIX Mendeleev Congress on general and applied chemistry. Abstract book in 4 volumes. Volume 4. Chemistry aspects of modern energy and alternative energy resources. Chemistry of fossil and renewable hydrocarbon raw materials. Analytical chemistry: novel methods and devices for chemical research and analysis. Chemical education

    International Nuclear Information System (INIS)

    2011-01-01

    The abstracts of the XIX Mendeleev Congress on general and applied chemistry held 25-30 September 2011 in Volgograd are presented. The program includes the Congress plenary and section reports, poster presentations, symposia and round tables on key areas of chemical science and technology, and chemical education. The work of the Congress was held the following sections: 1. Fundamental problems of chemical sciences; 2. Chemistry and technology of materials, including nanomaterials; 3. Physicochemical basis of metallurgical processes; 4. Current issues of chemical production, technical risk assessment; 5. Chemical aspects of modern power and alternative energy sources; 6. Chemistry of fossil and renewable hydrocarbons; 7. Analytical chemistry: new methods and instruments for chemical research and analysis; 8. Chemical education. Volume 4 includes abstracts of oral and poster presentations and presentations of correspondent participants of the sections: Chemistry aspects of modern energy and alternative energy resources; Chemistry of fossil and renewable hydrocarbon raw materials; Analytical chemistry: novel methods and devices for chemical research and analysis; Chemical education, and author index [ru

  10. A comparison of two microscale laboratory reporting methods in a secondary chemistry classroom

    Science.gov (United States)

    Martinez, Lance Michael

    This study attempted to determine if there was a difference between the laboratory achievement of students who used a modified reporting method and those who used traditional laboratory reporting. The study also determined the relationships between laboratory performance scores and the independent variables score on the Group Assessment of Logical Thinking (GALT) test, chronological age in months, gender, and ethnicity for each of the treatment groups. The study was conducted using 113 high school students who were enrolled in first-year general chemistry classes at Pueblo South High School in Colorado. The research design used was the quasi-experimental Nonequivalent Control Group Design. The statistical treatment consisted of the Multiple Regression Analysis and the Analysis of Covariance. Based on the GALT, students in the two groups were generally in the concrete and transitional stages of the Piagetian cognitive levels. The findings of the study revealed that the traditional and the modified methods of laboratory reporting did not have any effect on the laboratory performance outcome of the subjects. However, the students who used the traditional method of reporting showed a higher laboratory performance score when evaluation was conducted using the New Standards rubric recommended by the state. Multiple Regression Analysis revealed that there was a significant relationship between the criterion variable student laboratory performance outcome of individuals who employed traditional laboratory reporting methods and the composite set of predictor variables. On the contrary, there was no significant relationship between the criterion variable student laboratory performance outcome of individuals who employed modified laboratory reporting methods and the composite set of predictor variables.

  11. Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors

    Science.gov (United States)

    Pernot, Pascal; Savin, Andreas

    2018-06-01

    Benchmarking studies in computational chemistry use reference datasets to assess the accuracy of a method through error statistics. The commonly used error statistics, such as the mean signed and mean unsigned errors, do not inform end-users on the expected amplitude of prediction errors attached to these methods. We show that, the distributions of model errors being neither normal nor zero-centered, these error statistics cannot be used to infer prediction error probabilities. To overcome this limitation, we advocate for the use of more informative statistics, based on the empirical cumulative distribution function of unsigned errors, namely, (1) the probability for a new calculation to have an absolute error below a chosen threshold and (2) the maximal amplitude of errors one can expect with a chosen high confidence level. Those statistics are also shown to be well suited for benchmarking and ranking studies. Moreover, the standard error on all benchmarking statistics depends on the size of the reference dataset. Systematic publication of these standard errors would be very helpful to assess the statistical reliability of benchmarking conclusions.

  12. Improved machine learning method for analysis of gas phase chemistry of peptides

    Directory of Open Access Journals (Sweden)

    Ahn Natalie

    2008-12-01

    Full Text Available Abstract Background Accurate peptide identification is important to high-throughput proteomics analyses that use mass spectrometry. Search programs compare fragmentation spectra (MS/MS of peptides from complex digests with theoretically derived spectra from a database of protein sequences. Improved discrimination is achieved with theoretical spectra that are based on simulating gas phase chemistry of the peptides, but the limited understanding of those processes affects the accuracy of predictions from theoretical spectra. Results We employed a robust data mining strategy using new feature annotation functions of MAE software, which revealed under-prediction of the frequency of occurrence in fragmentation of the second peptide bond. We applied methods of exploratory data analysis to pre-process the information in the MS/MS spectra, including data normalization and attribute selection, to reduce the attributes to a smaller, less correlated set for machine learning studies. We then compared our rule building machine learning program, DataSqueezer, with commonly used association rules and decision tree algorithms. All used machine learning algorithms produced similar results that were consistent with expected properties for a second gas phase mechanism at the second peptide bond. Conclusion The results provide compelling evidence that we have identified underlying chemical properties in the data that suggest the existence of an additional gas phase mechanism for the second peptide bond. Thus, the methods described in this study provide a valuable approach for analyses of this kind in the future.

  13. Dielectric Properties and Characterisation of Titanium Dioxide Obtained by Different Chemistry Methods

    Directory of Open Access Journals (Sweden)

    Aleksandra Wypych

    2014-01-01

    Full Text Available We made comparison of titanium dioxide powders obtained from three syntheses including sol-gel and precipitation methods as well as using layered (tetramethylammonium titanate as a source of TiO2. The obtained precursors were subjected to step annealing at elevated temperatures to transform into rutile form. The transformation was determined by Raman measurements in each case. The resulting products were characterised using Raman spectroscopy and dynamic light scattering. The main goal of the studies performed was to compare the temperature of the transformation in three titania precursors obtained by different methods of soft chemistry routes and to evaluate dielectric properties of rutile products by means of broadband dielectric spectroscopy. Different factors affecting the electrical properties of calcinated products were discussed. It was found that sol-gel synthesis provided rutile form after annealing at 850°C with the smallest particles size about 20 nm, the highest value of dielectric permittivity equal to 63.7, and loss tangent equal to 0.051 at MHz frequencies. The other powders transformed to rutile at higher temperature, that is, 900°C, exhibit lower value of dielectric permittivity and had a higher value of particles size. The correlation between the anatase-rutile transformation temperature and the size of annealed particles was proposed.

  14. Quantum chemistry

    CERN Document Server

    Lowe, John P

    1993-01-01

    Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

  15. Optimization of Electrical Methods for Sub -surface Monitoring of Biological Contamination: From Micro-scale to Macroscopic one through Sub-micrometric Topographic and Electrochemical Studies of Oxydation/Reduction Processes Provoked by Bacteria

    Science.gov (United States)

    Dhahri, S.; Marliere, C.

    2012-12-01

    The presence of biological matter (bacteria) in deep geological sites for storage of, for instance, radioactive elements or groundwater in aquifers was clearly proved. That biomass triggers physical and chemical processes which greatly modify the durability and the sustainability of the storage sites. These processes, mainly from oxidative/reductive reactions, are poorly understood. This is mainly due to the fact that former studies were done at the macroscopic level far away from the micrometric scale where relevant processes induced by bacteria take place. Investigations at microscopic level are needed. Thus, we developed an experimental set -up based on the combined use of optical microscopy (epifluorescence and transmission), atomic force microscopy (AFM) and scanning electro -chemical microscopy (SECM) in order to get simultaneous information on topographic and electro -chemical processes at different length scales. The first highly sensitive step was to use AFM and optical microscopy with biological samples in liquid environment: We will present a new, non -perturbative method for imaging bacteria in their natural liquid environment using AFM. No immobilization protocol, neither chemical nor mechanical, is needed, contrary to what has been regarded till now as essential. Furthermore we were able to follow the natural gliding movements of bacteria, directly proving their living state during the AFM investigation: we thus directly prove the low impact of these breakthrough AFM observations on the native behavior of the bacteria. The second delicate step was to combine AFM and optical measurements with electrical ones. We mounted a new experimental set-up coupling real -time (i) monitoring of optical properties as the optical density (OD) evolution related to bulk bacterial growth in liquid or as the counting of number of bacteria adhering on the surface of the sample as well and (ii) electrical and electrochemical measurements. We thus will present results on

  16. The Effect of Laboratory Training Model of Teaching and Traditional Method on Knowledge, Comprehension, Application, Skills-Components of Achievement, Total Achievement and Retention Level in Chemistry

    Science.gov (United States)

    Badeleh, Alireza

    2011-01-01

    The present study aimed at finding the effectiveness of the Laboratory Training Model of Teaching (LTM) and comparing it with the traditional methods of teaching chemistry to seventh standard students. It strived to determine whether the (LTM) method in chemistry would be significantly more effective than the Traditional method in respect to the…

  17. Macroscopic transport by synthetic molecular machines

    NARCIS (Netherlands)

    Berna, J; Leigh, DA; Lubomska, M; Mendoza, SM; Perez, EM; Rudolf, P; Teobaldi, G; Zerbetto, F

    Nature uses molecular motors and machines in virtually every significant biological process, but demonstrating that simpler artificial structures operating through the same gross mechanisms can be interfaced with - and perform physical tasks in - the macroscopic world represents a significant hurdle

  18. Macroscopic quantum waves in non local theories

    International Nuclear Information System (INIS)

    Ventura, I.

    1979-01-01

    By means of an expansion in the density, it is shown that Macroscopic Quantum Waves also apear in non local theories. This result reinforces the conjecture that these waves should exist in liquid 4 He. (Author) [pt

  19. Macroscopic quantum waves in non local theories

    International Nuclear Information System (INIS)

    Ventura, I.

    1979-01-01

    By means of an expansion in the density, it is shown that Macroscopic Quantum Waves also appear in non local theories. This result reinforces the conjecture that these waves should exist in liquid 4 He [pt

  20. Synthesis of nanocrystalline cobalt ferrite through soft chemistry methods: A green chemistry approach using sesame seed extract

    Energy Technology Data Exchange (ETDEWEB)

    Gingasu, Dana [Ilie Murgulescu Institute of Physical Chemistry, Romanian Academy, 202 Splaiul Independentei, 060021, Bucharest (Romania); Mindru, Ioana, E-mail: imandru@yahoo.com [Ilie Murgulescu Institute of Physical Chemistry, Romanian Academy, 202 Splaiul Independentei, 060021, Bucharest (Romania); Mocioiu, Oana Catalina; Preda, Silviu; Stanica, Nicolae; Patron, Luminita [Ilie Murgulescu Institute of Physical Chemistry, Romanian Academy, 202 Splaiul Independentei, 060021, Bucharest (Romania); Ianculescu, Adelina; Oprea, Ovidiu [Politehnica University of Bucharest, Faculty of Chemistry, 1-7 Polizu Street, 011061, Bucharest (Romania); Nita, Sultana; Paraschiv, Ileana [National Institute for Chemical Pharmaceutical Research and Development, 112 Calea Vitan, 031299, Bucharest (Romania); Popa, Marcela; Saviuc, Crina [University of Bucharest, Faculty of Biology, Microbiology Department, Research Institute of the University of Bucharest-ICUB, Life, Environmental and Earth Sciences Division, 91-95 Splaiul Independentei, Bucharest (Romania); Bleotu, Coralia [Stefan S. Nicolau Institute of Virology, Cellular and Molecular Pathology Department, 285 Mihai Bravu Avenue, Bucharest (Romania); Chifiriuc, Mariana Carmen [University of Bucharest, Faculty of Biology, Microbiology Department, Research Institute of the University of Bucharest-ICUB, Life, Environmental and Earth Sciences Division, 91-95 Splaiul Independentei, Bucharest (Romania)

    2016-10-01

    The nanocrystalline cobalt ferrites (CoFe{sub 2}O{sub 4}) were obtained through self-combustion and wet ferritization methods using aqueous extracts of sesame (Sesamum indicum L) seeds. The multimetallic complex compounds were characterized by Fourier transform infrared spectroscopy (FTIR), UV-VIS spectroscopy and thermal analysis. Phase identification, morphological evolution and magnetic properties of the obtained cobalt ferrites were investigated using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), FTIR and magnetic measurements. FE-SEM investigations revealed the particle size of CoFe{sub 2}O{sub 4} obtained by wet ferritization method ranged between 3 and 20.45 nm. Their antimicrobial, anti-biofilm and cytotoxic properties were evaluated. - Highlights: • CoFe{sub 2}O{sub 4} were obtained by two chemical synthesis methods. • Sesame seed extract was used as gelling or chelating agent. • The morphological features of CoFe{sub 2}O{sub 4} nanoparticles were evaluated. • CoFe{sub 2}O{sub 4} exhibited good microbicidal and anti-biofilm features.

  1. Two Methods of Determining Total Phenolic Content of Foods and Juices in a General, Organic, and Biological (GOB) Chemistry Lab

    Science.gov (United States)

    Shaver, Lee Alan; Leung, Sam H.; Puderbaugh, Amy; Angel, Stephen A.

    2011-01-01

    The determination of total phenolics in foods and fruit juices was used successfully as a laboratory experiment in our undergraduate general, organic, and biological (GOB) chemistry course. Two different colorimetric methods were used over three years and comparative student results indicate that a ferrous ammonium sulfate (FAS) indicator…

  2. Assessments of macroscopicity for quantum optical states

    DEFF Research Database (Denmark)

    Laghaout, Amine; Neergaard-Nielsen, Jonas Schou; Andersen, Ulrik Lund

    2015-01-01

    With the slow but constant progress in the coherent control of quantum systems, it is now possible to create large quantum superpositions. There has therefore been an increased interest in quantifying any claims of macroscopicity. We attempt here to motivate three criteria which we believe should...... enter in the assessment of macroscopic quantumness: The number of quantum fluctuation photons, the purity of the states, and the ease with which the branches making up the state can be distinguished. © 2014....

  3. Searching for the nanoscopic–macroscopic boundary

    Energy Technology Data Exchange (ETDEWEB)

    Velásquez, E.A. [GICM and GES Groups, Instituto de Física-FCEN, Universidad de Antioquia UdeA, Calle 70 No. 52-21 Medellín (Colombia); Grupo de Investigación en Modelamiento y Simulación Computacional, Universidad de San Buenaventura Sec. Medellín, A.A. 5222, Medellín (Colombia); Altbir, D. [Departamento de Física, Universidad de Santiago de Chile (USACH), CEDENNA, Santiago (Chile); Mazo-Zuluaga, J. [GICM and GES Groups, Instituto de Física-FCEN, Universidad de Antioquia UdeA, Calle 70 No. 52-21 Medellín (Colombia); Duque, L.F. [GICM and GES Groups, Instituto de Física-FCEN, Universidad de Antioquia UdeA, Calle 70 No. 52-21 Medellín (Colombia); Grupo de Física Teórica, Aplicada y Didáctica, Facultad de Ciencias Exactas y Aplicadas Instituto Tecnológico Metropolitano, Medellín (Colombia); Mejía-López, J., E-mail: jmejia@puc.cl [Facultad de Física, Pontificia Universidad Católica de Chile, CEDENNA, Santiago (Chile)

    2013-12-15

    Several studies have focused on the size-dependent properties of elements, looking for a unique definition of the nanoscopic–macroscopic boundary. By using a novel approach consisting of an energy variational method combined with a quantum Heisenberg model, here we address the size at which the ordering temperature of a magnetic nanoparticle reaches its bulk value. We consider samples with sizes in the range 1–500 nm, as well as several geometries and crystalline lattices and observe that, contrarily to what is commonly argued, the nanoscopic-microscopic boundary depends on both factors: shape and crystalline structure. This suggests that the surface-to-volume ratio is not the unique parameter that defines the behavior of a nanometric sample whenever its size increases reaching the bulk dimension. Comparisons reveal very good agreement with experimental evidence with differences less than 2%. Our results have broad implications for practical issues in measurements on systems at the nanometric scale. - Highlights: • A novel quantum-Heisenberg variational energy method is implemented. • The asymptotic behavior toward the thermodynamic limit is explored. • An important dependence of the nano-bulk boundary on the geometry is found. • And also an important dependence on the crystalline lattice. • We obtain a very good agreement with experimental evidence with differences <2%.

  4. Electron spin interactions in chemistry and biology fundamentals, methods, reactions mechanisms, magnetic phenomena, structure investigation

    CERN Document Server

    Likhtenshtein, Gertz

    2016-01-01

    This book presents the versatile and pivotal role of electron spin interactions in nature. It provides the background, methodologies and tools for basic areas related to spin interactions, such as spin chemistry and biology, electron transfer, light energy conversion, photochemistry, radical reactions, magneto-chemistry and magneto-biology. The book also includes an overview of designing advanced magnetic materials, optical and spintronic devices and photo catalysts. This monograph appeals to scientists and graduate students working in the areas related to spin interactions physics, biophysics, chemistry and chemical engineering.

  5. Analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Jae Seong

    1993-02-15

    This book is comprised of nineteen chapters, which describes introduction of analytical chemistry, experimental error and statistics, chemistry equilibrium and solubility, gravimetric analysis with mechanism of precipitation, range and calculation of the result, volume analysis on general principle, sedimentation method on types and titration curve, acid base balance, acid base titration curve, complex and firing reaction, introduction of chemical electro analysis, acid-base titration curve, electrode and potentiometry, electrolysis and conductometry, voltammetry and polarographic spectrophotometry, atomic spectrometry, solvent extraction, chromatograph and experiments.

  6. Analytical chemistry

    International Nuclear Information System (INIS)

    Choi, Jae Seong

    1993-02-01

    This book is comprised of nineteen chapters, which describes introduction of analytical chemistry, experimental error and statistics, chemistry equilibrium and solubility, gravimetric analysis with mechanism of precipitation, range and calculation of the result, volume analysis on general principle, sedimentation method on types and titration curve, acid base balance, acid base titration curve, complex and firing reaction, introduction of chemical electro analysis, acid-base titration curve, electrode and potentiometry, electrolysis and conductometry, voltammetry and polarographic spectrophotometry, atomic spectrometry, solvent extraction, chromatograph and experiments.

  7. Field experience with advanced methods of on-line monitoring of water chemistry and corrosion degradation in nuclear power stations

    International Nuclear Information System (INIS)

    Stellwag, B.; Aaltonen, P.; Hickling, J.

    1997-01-01

    Advanced methods for on-line, in-situ water chemistry and corrosion monitoring in nuclear power stations have been developed during the past decade. The terms ''on-line'' and ''in-situ'' characterize approaches involving continuous measurement of relevant parameters in high temperature water, preferably directly in the systems and components and not in removed samples at room temperature. This paper describes the field experience to-date with such methods in terms of three examples: (1) On-line chemistry monitoring of the primary coolant during shutdown of a Type WWER-440 PWR. (2) Redox and corrosion potential measurements in final feedwater preheaters and steam generators of two large KWU PWRs over several cycles of plant operation. (3) Real-time, in-situ corrosion surveillance inside the calundia vault of a CANDU reactor. The way in which water chemistry sensors and corrosion monitoring sensors complement each other is outlined: on-line, in-situ measurement of pH, conductivity and redox potential gives information about the possible corrosivity of the environment. Electrochemical noise techniques display signals of corrosion activity under the actual environmental conditions. A common experience gained from separate use of these different types of sensors has been that new and additional information about plants and their actual process conditions is obtained. Moreover, they reveal the intimate relationship between the operational situation and its consequences for the quality of the working fluid and the corrosion behaviour of the plant materials. On this basis, the efficiency of the existing chemistry sampling and control system can be checked and corrosion degradation can be minimized. Furthermore, activity buildup in the primary circuit can be studied. Further significant advantages can be expected from an integration of these various types of sensors into a common water chemistry and corrosion surveillance system. For confirmation, a complete set of sensors

  8. Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas

    Directory of Open Access Journals (Sweden)

    J. A. Sousa

    2013-03-01

    Full Text Available The objective of this study was to estimate thermodynamic data, such as standard enthalpy, entropy and Gibbs free energy changes of reaction and, consequently, chemical equilibrium constants, for a reaction system describing the hydrogen production from Liquefied Petroleum Gas (LPG. The acquisition of those properties was made using computational chemistry methods and the results were compared with experimental data reported in the literature. The reaction system of steam reforming of LPG was reported as a set of seven independent reactions involving the chemical species n-C4H10, C3H8, C2H6, C2H4, CH4, CO2, CO, H2O, H2 and solid carbon. Six computational approaches were used: Density Functional Theory (DFT employing Becke's three parameter hybrid exchange functional, and the Lee-Yang-Parr correlation functional (B3LYP using the 6-31G++(d,p basis set and the composite methods CBS-QB3, Gaussian-1 (G1, Gaussian-2 (G2, Gaussian-3 (G3 and Gaussian-4 (G4. Mole fractions of the system components were also determined between 873.15 and 1173.15 K, at 1 atm and a feed with a stoichiometric amount of water. Results showed that the hybrid functional B3LYP/6-31G++(d,p, G3 and G4 theories were the most appropriated methods to predict the properties of interest. Gaussian-3 and Gaussian-4 theories are expected to be good thermodynamic data predictors and the known efficient prediction of vibrational frequencies by B3LYP is probably the source of the good agreement found in this study. This last methodology is of special interest since it presents low computational cost, which is important when more complex molecular systems are considered.

  9. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    International Nuclear Information System (INIS)

    Hartono, Albert; Lu, Qingda; Henretty, Thomas; Krishnamoorthy, Sriram; Zhang, Huaijian; Baumgartner, Gerald; Bernholdt, David E.; Nooijen, Marcel; Pitzer, Russell M.; Ramanujam, J.; Sadayappan, Ponnuswamy

    2009-01-01

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations such as minimization of cache misses and utilization of multimedia vector instructions are discussed. A library for efficient index permutation of multi-dimensional tensors is described and experimental performance data is provided that demonstrates its effectiveness.

  10. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    International Nuclear Information System (INIS)

    Krishnamoorthy, Sriram; Bernholdt, David E.; Pitzer, R.M.; Sadayappan, Ponnuswamy

    2009-01-01

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations, such as minimization of cache misses and utilization of multimedia vector instructions, are discussed. A library for efficient index permutation of multidimensional tensors is described, and experimental performance data is provided that demonstrates its effectiveness.

  11. Green Chemistry: Strategy in Essential Oils Sustainability by Development of Insecticide Using Docking Method

    Science.gov (United States)

    Warsito; Utomo, EP; Ulfa, SM; Kholila, BN; Nindyasiwi, P.

    2018-01-01

    Sustainable agricultural applications in green chemistry was associated with the development of insecticide production based on secondary metabolites, such as essential oils. This research used In Silico modeling for insecticide formulation based on essential oils. The insecticidal formula was made on the basis of the Ki value of multiple docking results between the major components of essential oils as ligand with Spodotera litura receptor (2DJC) studied using Autodock Tools software. Insecticide formula activity test was done by contact method of toxic and leaf contact with essential oils concentration at level 0% - 1%. The results of the in silico study showed that the inhibition constants (Ki) of citronellal and anethol ligands combination were 1.6 mM however of citronellal and eugenol as ligands were 1.75 mM and formulated rasio (v/v), respectively 5 : 1 and 4 : 1. In addition, in vitro activity of insecticide formula with the ratio of 5: 1 possess LC50 value 0.10% (toxic contact) and 0.35% (leaf contact). While the formula with a ratio of 4: 1 possess LC50 value 0.05% (toxic contacts) and 0.31% (leaf contact).

  12. A survey of upwind methods for flows with equilibrium and non-equilibrium chemistry and thermodynamics

    Science.gov (United States)

    Grossman, B.; Garrett, J.; Cinnella, P.

    1989-01-01

    Several versions of flux-vector split and flux-difference split algorithms were compared with regard to general applicability and complexity. Test computations were performed using curve-fit equilibrium air chemistry for an M = 5 high-temperature inviscid flow over a wedge, and an M = 24.5 inviscid flow over a blunt cylinder for test computations; for these cases, little difference in accuracy was found among the versions of the same flux-split algorithm. For flows with nonequilibrium chemistry, the effects of the thermodynamic model on the development of flux-vector split and flux-difference split algorithms were investigated using an equilibrium model, a general nonequilibrium model, and a simplified model based on vibrational relaxation. Several numerical examples are presented, including nonequilibrium air chemistry in a high-temperature shock tube and nonequilibrium hydrogen-air chemistry in a supersonic diffuser.

  13. Role of stochastic fluctuations in the charge on macroscopic particles in dusty plasmas

    International Nuclear Information System (INIS)

    Vaulina, O.S.; Nefedov, A.P.; Petrov, O.F.; Khrapak, S.A.

    1999-01-01

    The currents which charge a macroscopic particle placed in a plasma consist of discrete charges; hence, the charge can undergo random fluctuations about its equilibrium value. These random fluctuations can be described by a simple model which, if the mechanisms for charging of macroscopic particles are known, makes it possible to determine the dependence of the temporal and amplitude characteristics of the fluctuations on the plasma parameters. This model can be used to study the effect of charge fluctuations on the dynamics of the macroscopic particles. The case of so-called plasma-dust crystals (i.e., highly ordered structures which develop because of strong interactions among macroscopic particles) in laboratory gaseous discharge plasmas is considered as an example. The molecular dynamics method shows that, under certain conditions, random fluctuations in the charge can effectively heat a system of macroscopic particles, thereby impeding the ordering process

  14. Analysis and Enhancements of a Prolific Macroscopic Model of Epilepsy

    Directory of Open Access Journals (Sweden)

    Christopher Fietkiewicz

    2016-01-01

    Full Text Available Macroscopic models of epilepsy can deliver surprisingly realistic EEG simulations. In the present study, a prolific series of models is evaluated with regard to theoretical and computational concerns, and enhancements are developed. Specifically, we analyze three aspects of the models: (1 Using dynamical systems analysis, we demonstrate and explain the presence of direct current potentials in the simulated EEG that were previously undocumented. (2 We explain how the system was not ideally formulated for numerical integration of stochastic differential equations. A reformulated system is developed to support proper methodology. (3 We explain an unreported contradiction in the published model specification regarding the use of a mathematical reduction method. We then use the method to reduce the number of equations and further improve the computational efficiency. The intent of our critique is to enhance the evolution of macroscopic modeling of epilepsy and assist others who wish to explore this exciting class of models further.

  15. Macroscopic balance equations for two-phase flow models

    International Nuclear Information System (INIS)

    Hughes, E.D.

    1979-01-01

    The macroscopic, or overall, balance equations of mass, momentum, and energy are derived for a two-fluid model of two-phase flows in complex geometries. These equations provide a base for investigating methods of incorporating improved analysis methods into computer programs, such as RETRAN, which are used for transient and steady-state thermal-hydraulic analyses of nuclear steam supply systems. The equations are derived in a very general manner so that three-dimensional, compressible flows can be analysed. The equations obtained supplement the various partial differential equation two-fluid models of two-phase flow which have recently appeared in the literature. The primary objective of the investigation is the macroscopic balance equations. (Auth.)

  16. Statistical methods for estimating normal blood chemistry ranges and variance in rainbow trout (Salmo gairdneri), Shasta Strain

    Science.gov (United States)

    Wedemeyer, Gary A.; Nelson, Nancy C.

    1975-01-01

    Gaussian and nonparametric (percentile estimate and tolerance interval) statistical methods were used to estimate normal ranges for blood chemistry (bicarbonate, bilirubin, calcium, hematocrit, hemoglobin, magnesium, mean cell hemoglobin concentration, osmolality, inorganic phosphorus, and pH for juvenile rainbow (Salmo gairdneri, Shasta strain) trout held under defined environmental conditions. The percentile estimate and Gaussian methods gave similar normal ranges, whereas the tolerance interval method gave consistently wider ranges for all blood variables except hemoglobin. If the underlying frequency distribution is unknown, the percentile estimate procedure would be the method of choice.

  17. Field experience with advanced methods of on-line monitoring of water chemistry and corrosion degradation in nuclear power stations

    Energy Technology Data Exchange (ETDEWEB)

    Stellwag, B [Siemens AG Unternehmensbereich KWU, Erlangen (Germany); Aaltonen, P [Technical Research Centre of Finland, Espoo (Finland); Hickling, J [CML GmbH, Erlangen (Germany)

    1997-02-01

    Advanced methods for on-line, in-situ water chemistry and corrosion monitoring in nuclear power stations have been developed during the past decade. The terms ``on-line`` and ``in-situ`` characterize approaches involving continuous measurement of relevant parameters in high temperature water, preferably directly in the systems and components and not in removed samples at room temperature. This paper describes the field experience to-date with such methods in terms of three examples: (1) On-line chemistry monitoring of the primary coolant during shutdown of a Type WWER-440 PWR. (2) Redox and corrosion potential measurements in final feedwater preheaters and steam generators of two large KWU PWRs over several cycles of plant operation. (3) Real-time, in-situ corrosion surveillance inside the calundia vault of a CANDU reactor. The way in which water chemistry sensors and corrosion monitoring sensors complement each other is outlined: on-line, in-situ measurement of pH, conductivity and redox potential gives information about the possible corrosivity of the environment. Electrochemical noise techniques display signals of corrosion activity under the actual environmental conditions. A common experience gained from separate use of these different types of sensors has been that new and additional information about plants and their actual process conditions is obtained. Moreover, they reveal the intimate relationship between the operational situation and its consequences for the quality of the working fluid and the corrosion behaviour of the plant materials. On this basis, the efficiency of the existing chemistry sampling and control system can be checked and corrosion degradation can be minimized. Furthermore, activity buildup in the primary circuit can be studied. Further significant advantages can be expected from an integration of these various types of sensors into a common water chemistry and corrosion surveillance system. (Abstract Truncated)

  18. Macroscopic averages in Qed in material media

    International Nuclear Information System (INIS)

    Dutra, S.M.; Furuya, K.

    1997-01-01

    The starting point of macroscopic theories of quantum electrodynamics in material media is usually the classical macroscopic Maxwell equations that are then quantized. Such approach however, is based on the assumption that a macroscopic description is attainable, i.e., it assumes that we can describe the effect of the atoms of material on the field only in terms of a dielectric constant in the regime where the field has to be treated quantum mechanically. The problem we address is whether this assumption is valid at all and if so, under what conditions. We have chosen a simple model, which allows us to start from first principles and determine the validity of these approximations, without simply taking them for granted as in previous papers

  19. Conversion of light into macroscopic helical motion

    Science.gov (United States)

    Iamsaard, Supitchaya; Aßhoff, Sarah J.; Matt, Benjamin; Kudernac, Tibor; Cornelissen, Jeroen J. L. M.; Fletcher, Stephen P.; Katsonis, Nathalie

    2014-03-01

    A key goal of nanotechnology is the development of artificial machines capable of converting molecular movement into macroscopic work. Although conversion of light into shape changes has been reported and compared to artificial muscles, real applications require work against an external load. Here, we describe the design, synthesis and operation of spring-like materials capable of converting light energy into mechanical work at the macroscopic scale. These versatile materials consist of molecular switches embedded in liquid-crystalline polymer springs. In these springs, molecular movement is converted and amplified into controlled and reversible twisting motions. The springs display complex motion, which includes winding, unwinding and helix inversion, as dictated by their initial shape. Importantly, they can produce work by moving a macroscopic object and mimicking mechanical movements, such as those used by plant tendrils to help the plant access sunlight. These functional materials have potential applications in micromechanical systems, soft robotics and artificial muscles.

  20. Nonequilibrium work relation in a macroscopic system

    International Nuclear Information System (INIS)

    Sughiyama, Yuki; Ohzeki, Masayuki

    2013-01-01

    We reconsider a well-known relationship between the fluctuation theorem and the second law of thermodynamics by evaluating stochastic evolution of the density field (probability measure valued process). In order to establish a bridge between microscopic and macroscopic behaviors, we must take the thermodynamic limit of a stochastic dynamical system following the standard procedure in statistical mechanics. The thermodynamic path characterizing a dynamical behavior in the macroscopic scale can be formulated as an infimum of the action functional for the stochastic evolution of the density field. In our formulation, the second law of thermodynamics can be derived only by symmetry of the action functional without recourse to the Jarzynski equality. Our formulation leads to a nontrivial nonequilibrium work relation for metastable (quasi-stationary) states, which are peculiar in the macroscopic system. We propose a prescription for computing the free energy for metastable states based on the resultant work relation. (paper)

  1. Understanding flood-induced water chemistry variability extracting temporal patterns with the LDA method

    Science.gov (United States)

    Aubert, A. H.; Tavenard, R.; Emonet, R.; De Lavenne, A.; Malinowski, S.; Guyet, T.; Quiniou, R.; Odobez, J.; Merot, P.; Gascuel-odoux, C.

    2013-12-01

    Studying floods has been a major issue in hydrological research for years, both in quantitative and qualitative hydrology. Stream chemistry is a mix of solutes, often used as tracers, as they originate from various sources in the catchment and reach the stream by various flow pathways. Previous studies (for instance (1)) hypothesized that stream chemistry reaction to a rainfall event is not unique but varies seasonally, and according to the yearly meteorological conditions. Identifying a typology of flood temporal chemical patterns is a way to better understand catchment processes at the flood and seasonal time scale. We applied a probabilistic model (Latent Dirichlet Allocation or LDA (2)) mining recurrent sequential patterns from a dataset of floods. A set of 472 floods was automatically extracted from a daily 12-year long record of nitrate, dissolved organic carbon, sulfate and chloride concentrations. Rainfall, discharge, water table depth and temperature are also considered. Data comes from a long-term hydrological observatory (AgrHys, western France) located at Kervidy-Naizin. From each flood, a document has been generated that is made of a set of "hydrological words". Each hydrological word corresponds to a measurement: it is a triplet made of the considered variable, the time at which the measurement is made (relative to the beginning of the flood), and its magnitude (that can be low, medium or high). The documents and the number of pattern to be mined are used as input data to the LDA algorithm. LDA relies on spotting co-occurrences (as an alternative to the more traditional study of correlation) between words that appear within the flood documents. It has two nice properties that are its ability to easily deal with missing data and its additive property that allows a document to be seen as a mixture of several flood patterns. The output of LDA is a set of patterns easily represented in graphics. These patterns correspond to typical reactions to rainfall

  2. A Review on Macroscopic Pedestrian Flow Modelling

    Directory of Open Access Journals (Sweden)

    Anna Kormanová

    2013-12-01

    Full Text Available This paper reviews several various approaches to macroscopic pedestrian modelling. It describes hydrodynamic models based on similarity of pedestrian flow with fluids and gases; first-order flow models that use fundamental diagrams and conservation equation; and a model similar to LWR vehicular traffic model, which allows non-classical shocks. At the end of the paper there is stated a comparison of described models, intended to find appropriate macroscopic model to eventually be a part of a hybrid model. The future work of the author is outlined.

  3. Macroscopic effects in attosecond pulse generation

    International Nuclear Information System (INIS)

    Ruchon, T; Varju, K; Mansten, E; Swoboda, M; L'Huillier, A; Hauri, C P; Lopez-Martens, R

    2008-01-01

    We examine how the generation and propagation of high-order harmonics in a partly ionized gas medium affect their strength and synchronization. The temporal properties of the resulting attosecond pulses generated in long gas targets can be significantly influenced by macroscopic effects, in particular by the intensity in the medium and the degree of ionization which control the dispersion. Under some conditions, the use of gas targets longer than the absorption length can lead to the generation of compressed attosecond pulses. We show these macroscopic effects experimentally, using a 6 mm-long argon-filled gas cell as the generating medium

  4. Macroscopic effects in attosecond pulse generation

    Energy Technology Data Exchange (ETDEWEB)

    Ruchon, T; Varju, K; Mansten, E; Swoboda, M; L' Huillier, A [Department of Physics, Lund University, PO Box 118, SE-221 00 Lund (Sweden); Hauri, C P; Lopez-Martens, R [Laboratoire d' Optique Appliquee, Ecole Nationale Superieure des Techniques Avancees (ENSTA)-Ecole Polytechnique CNRS UMR 7639, 91761 Palaiseau (France)], E-mail: anne.lhuillier@fysik.lth.se

    2008-02-15

    We examine how the generation and propagation of high-order harmonics in a partly ionized gas medium affect their strength and synchronization. The temporal properties of the resulting attosecond pulses generated in long gas targets can be significantly influenced by macroscopic effects, in particular by the intensity in the medium and the degree of ionization which control the dispersion. Under some conditions, the use of gas targets longer than the absorption length can lead to the generation of compressed attosecond pulses. We show these macroscopic effects experimentally, using a 6 mm-long argon-filled gas cell as the generating medium.

  5. Radiation chemistry

    International Nuclear Information System (INIS)

    Rodgers, F.; Rodgers, M.A.

    1987-01-01

    The contents of this book include: Interaction of ionizing radiation with matter; Primary products in radiation chemistry; Theoretical aspects of radiation chemistry; Theories of the solvated electron; The radiation chemistry of gases; Radiation chemistry of colloidal aggregates; Radiation chemistry of the alkali halides; Radiation chemistry of polymers; Radiation chemistry of biopolymers; Radiation processing and sterilization; and Compound index

  6. Innovative methods for data analysis in analytical chemistry using Bayesian statistics and machine learning

    NARCIS (Netherlands)

    Woldegebriel, M.T.

    2017-01-01

    In analytical chemistry, rapid advancement in instrumentation, especially in high resolution mass-spectrometry is making a significant contribution for further developments of the field. As such, in separation science, nowadays, several hyphenated techniques have proven to be the state-of-the-art

  7. A Quantitative Method to Determine Preservice Chemistry Teachers' Perceptions of Chemical Representations

    Science.gov (United States)

    Head, M. L.; Yoder, K.; Genton, E.; Sumperl, J.

    2017-01-01

    Chemical representations serve as a cornerstone to guide the teaching of chemistry concepts. The influence that a chemical representation has on instruction is largely dependent on how well the viewer interprets the information in the representation. Teachers serve as a guide to the students as they point out and make connections between the…

  8. Interaction-Strength Interpolation Method for Main-Group Chemistry : Benchmarking, Limitations, and Perspectives

    NARCIS (Netherlands)

    Fabiano, E.; Gori-Giorgi, P.; Seidl, M.W.J.; Della Sala, F.

    2016-01-01

    We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes exact-exchange as well as the Görling–Levy second-order energy. We

  9. The Need for Innovative Methods of Teaching and Learning Chemistry in Higher Education--Reflections from a Project of the European Chemistry Thematic Network

    Science.gov (United States)

    Eilks, Ingo; Byers, Bill

    2010-01-01

    This paper summarizes the work and conclusions of a working group established by the European Chemistry Thematic Network (ECTN). The aim of the working group was to identify potential areas for innovative approaches to the teaching and learning of chemistry in Higher Education, and to survey good practice throughout the EU. The paper starts by…

  10. Macroscopic phase-resetting curves for spiking neural networks

    Science.gov (United States)

    Dumont, Grégory; Ermentrout, G. Bard; Gutkin, Boris

    2017-10-01

    The study of brain rhythms is an open-ended, and challenging, subject of interest in neuroscience. One of the best tools for the understanding of oscillations at the single neuron level is the phase-resetting curve (PRC). Synchronization in networks of neurons, effects of noise on the rhythms, effects of transient stimuli on the ongoing rhythmic activity, and many other features can be understood by the PRC. However, most macroscopic brain rhythms are generated by large populations of neurons, and so far it has been unclear how the PRC formulation can be extended to these more common rhythms. In this paper, we describe a framework to determine a macroscopic PRC (mPRC) for a network of spiking excitatory and inhibitory neurons that generate a macroscopic rhythm. We take advantage of a thermodynamic approach combined with a reduction method to simplify the network description to a small number of ordinary differential equations. From this simplified but exact reduction, we can compute the mPRC via the standard adjoint method. Our theoretical findings are illustrated with and supported by numerical simulations of the full spiking network. Notably our mPRC framework allows us to predict the difference between effects of transient inputs to the excitatory versus the inhibitory neurons in the network.

  11. Macroscopic phase-resetting curves for spiking neural networks.

    Science.gov (United States)

    Dumont, Grégory; Ermentrout, G Bard; Gutkin, Boris

    2017-10-01

    The study of brain rhythms is an open-ended, and challenging, subject of interest in neuroscience. One of the best tools for the understanding of oscillations at the single neuron level is the phase-resetting curve (PRC). Synchronization in networks of neurons, effects of noise on the rhythms, effects of transient stimuli on the ongoing rhythmic activity, and many other features can be understood by the PRC. However, most macroscopic brain rhythms are generated by large populations of neurons, and so far it has been unclear how the PRC formulation can be extended to these more common rhythms. In this paper, we describe a framework to determine a macroscopic PRC (mPRC) for a network of spiking excitatory and inhibitory neurons that generate a macroscopic rhythm. We take advantage of a thermodynamic approach combined with a reduction method to simplify the network description to a small number of ordinary differential equations. From this simplified but exact reduction, we can compute the mPRC via the standard adjoint method. Our theoretical findings are illustrated with and supported by numerical simulations of the full spiking network. Notably our mPRC framework allows us to predict the difference between effects of transient inputs to the excitatory versus the inhibitory neurons in the network.

  12. Chemistry of plutonium revealed

    International Nuclear Information System (INIS)

    Connick, R.E.

    1992-01-01

    In 1941 one goal of the Manhattan Project was to unravel the chemistry of the synthetic element plutonium as rapidly as possible. In this paper the work carried out at Berkeley from the spring of 1942 to the summer of 1945 is described briefly. The aqueous chemistry of plutonium is quite remarkable. Important insights were obtained from tracer experiments, but the full complexity was not revealed until macroscopic amounts (milligrams) became available. Because processes for separation from fission products were based on aqueous solutions, such solution chemistry was emphasized, particularly precipitation and oxidation-reduction behavior. The latter turned out to be unusually intricate when it was discovered that two more oxidation states existed in aqueous solution than had previously been suspected. Further, an equilibrium was rapidly established among the four aqueous oxidation states, while at the same time any three were not in equilibrium. These and other observations made while doing a crash study of a previously unknown element are reported

  13. Macroscopic optical response and photonic bands

    International Nuclear Information System (INIS)

    Pérez-Huerta, J S; Luis Mochán, W; Ortiz, Guillermo P; Mendoza, Bernardo S

    2013-01-01

    We develop a formalism for the calculation of the macroscopic dielectric response of composite systems made of particles of one material embedded periodically within a matrix of another material, each of which is characterized by a well-defined dielectric function. The nature of these dielectric functions is arbitrary, and could correspond to dielectric or conducting, transparent or opaque, absorptive and dispersive materials. The geometry of the particles and the Bravais lattice of the composite are also arbitrary. Our formalism goes beyond the long-wavelength approximation as it fully incorporates retardation effects. We test our formalism through the study of the propagation of electromagnetic waves in two-dimensional photonic crystals made of periodic arrays of cylindrical holes in a dispersionless dielectric host. Our macroscopic theory yields a spatially dispersive macroscopic response which allows the calculation of the full photonic band structure of the system, as well as the characterization of its normal modes, upon substitution into the macroscopic field equations. We can also account approximately for the spatial dispersion through a local magnetic permeability and analyze the resulting dispersion relation, obtaining a region of left handedness. (paper)

  14. Berkeley Experiments on Superfluid Macroscopic Quantum Effects

    International Nuclear Information System (INIS)

    Packard, Richard

    2006-01-01

    This paper provides a brief history of the evolution of the Berkeley experiments on macroscopic quantum effects in superfluid helium. The narrative follows the evolution of the experiments proceeding from the detection of single vortex lines to vortex photography to quantized circulation in 3He to Josephson effects and superfluid gyroscopes in both 4He and 3He

  15. Macroscopic sizes of field of superrelativistic charges

    International Nuclear Information System (INIS)

    Strel'tsov, V.N.

    1995-01-01

    Based on the equation of Lienard-Wiechert equipotentials, it is shown that the field of superrelativistic charges reaches macroscopic sizes (e.g., R || = 2 m at E e = 50 GeV). This phenomenon serves an initial cause of the known considerable growth of formation length at high energies. 3 refs., 1 tab

  16. On quantum mechanics for macroscopic systems

    International Nuclear Information System (INIS)

    Primas, H.

    1992-01-01

    The parable of Schroedinger's cat may lead to several up-to date questions: how to treat open systems in quantum theory, how to treat thermodynamically irreversible processes in the quantum mechanics framework, how to explain, following the quantum theory, the existence, phenomenologically evident, of classical observables, what implies the predicted existence by the quantum theory of non localized macroscopic material object ?

  17. Equation-Free Analysis of Macroscopic Behavior in Traffic and Pedestrian Flow

    DEFF Research Database (Denmark)

    Marschler, Christian; Sieber, Jan; Hjorth, Poul G.

    2014-01-01

    Equation-free methods make possible an analysis of the evolution of a few coarse-grained or macroscopic quantities for a detailed and realistic model with a large number of fine-grained or microscopic variables, even though no equations are explicitly given on the macroscopic level. This will fac......Equation-free methods make possible an analysis of the evolution of a few coarse-grained or macroscopic quantities for a detailed and realistic model with a large number of fine-grained or microscopic variables, even though no equations are explicitly given on the macroscopic level....... This will facilitate a study of how the model behavior depends on parameter values including an understanding of transitions between different types of qualitative behavior. These methods are introduced and explained for traffic jam formation and emergence of oscillatory pedestrian counter flow in a corridor...

  18. Macroscopic relationship in primal-dual portfolio optimization problem

    Science.gov (United States)

    Shinzato, Takashi

    2018-02-01

    In the present paper, using a replica analysis, we examine the portfolio optimization problem handled in previous work and discuss the minimization of investment risk under constraints of budget and expected return for the case that the distribution of the hyperparameters of the mean and variance of the return rate of each asset are not limited to a specific probability family. Findings derived using our proposed method are compared with those in previous work to verify the effectiveness of our proposed method. Further, we derive a Pythagorean theorem of the Sharpe ratio and macroscopic relations of opportunity loss. Using numerical experiments, the effectiveness of our proposed method is demonstrated for a specific situation.

  19. Development of the experimental evaluation method for crevice chemistry in steam generators

    Energy Technology Data Exchange (ETDEWEB)

    Rhee, In Hyoung [Soonchunghyang Univ., Cheonan (Korea); Hwang, Il Soon; Lee, Na Young; Kim, Ji Hyun; Lim, Jung Yeon; Bahn, Chi Bum; Oh, Young Jin; Han, Byung Chan; Oh, Si Hyoung [Seoul National Univ., Seoul (Korea)

    2001-04-01

    Steam generator tube degradation problems is very sensitive to water chemistry. But even if the secondary water chemistry is well controlled, it is needed. Tubesheet crevice has three boiling regimes with depth: liquid penetration and discharge(or wet) region, liquid drop scattering(or dry and wet) region, and dryout region. This results showed a good agreement with earlier works. High temperature, high pressure tubesheet crevice simulation system was constructed. As {delta}T increased, the temperature gradient in crevice and time constant for concentration increased. When the experimental results were compared with MULTEQ calculation results, a similar behavior was shown, packed crevice have longer time constant for Na concentration and showed heavier concentration that open crevice. The verification experiment for Molar Ratio Control and advanced Molar Ration Control test were conducted. To check the applicability of boric acid as pH neutralizer another experiment was conducted. 40 refs., 102 figs., 3 tabs. (Author)

  20. A method for the direct numerical simulation of hypersonic boundary-layer instability with finite-rate chemistry

    International Nuclear Information System (INIS)

    Marxen, Olaf; Magin, Thierry E.; Shaqfeh, Eric S.G.; Iaccarino, Gianluca

    2013-01-01

    A new numerical method is presented here that allows to consider chemically reacting gases during the direct numerical simulation of a hypersonic fluid flow. The method comprises the direct coupling of a solver for the fluid mechanical model and a library providing the physio-chemical model. The numerical method for the fluid mechanical model integrates the compressible Navier–Stokes equations using an explicit time advancement scheme and high-order finite differences. This Navier–Stokes code can be applied to the investigation of laminar-turbulent transition and boundary-layer instability. The numerical method for the physio-chemical model provides thermodynamic and transport properties for different gases as well as chemical production rates, while here we exclusively consider a five species air mixture. The new method is verified for a number of test cases at Mach 10, including the one-dimensional high-temperature flow downstream of a normal shock, a hypersonic chemical reacting boundary layer in local thermodynamic equilibrium and a hypersonic reacting boundary layer with finite-rate chemistry. We are able to confirm that the diffusion flux plays an important role for a high-temperature boundary layer in local thermodynamic equilibrium. Moreover, we demonstrate that the flow for a case previously considered as a benchmark for the investigation of non-equilibrium chemistry can be regarded as frozen. Finally, the new method is applied to investigate the effect of finite-rate chemistry on boundary layer instability by considering the downstream evolution of a small-amplitude wave and comparing results with those obtained for a frozen gas as well as a gas in local thermodynamic equilibrium

  1. Selective Access to Heterocyclic Sulfonamides and Sulfonyl Fluorides via a Parallel Medicinal Chemistry Enabled Method.

    Science.gov (United States)

    Tucker, Joseph W; Chenard, Lois; Young, Joseph M

    2015-11-09

    A sulfur-functionalized aminoacrolein derivative is used for the efficient and selective synthesis of heterocyclic sulfonyl chlorides, sulfonyl fluorides, and sulfonamides. The development of a 3-step parallel medicinal chemistry (PMC) protocol for the synthesis of pyrazole-4-sulfonamides effectively demonstrates the utility of this reagent. This reactivity was expanded to provide rapid access to other heterocyclic sulfonyl fluorides, including pyrimidines and pyridines, whose corresponding sulfonyl chlorides lack suitable chemical stability.

  2. Analytical chemistry

    International Nuclear Information System (INIS)

    Anon.

    1985-01-01

    The division for Analytical Chemistry continued to try and develope an accurate method for the separation of trace amounts from mixtures which, contain various other elements. Ion exchange chromatography is of special importance in this regard. New separation techniques were tried on certain trace amounts in South African standard rock materials and special ceramics. Methods were also tested for the separation of carrier-free radioisotopes from irradiated cyclotron discs

  3. Macroscopic and non-linear quantum games

    International Nuclear Information System (INIS)

    Aerts, D.; D'Hooghe, A.; Posiewnik, A.; Pykacz, J.

    2005-01-01

    Full text: We consider two models of quantum games. The first one is Marinatto and Weber's 'restricted' quantum game in which only the identity and the spin-flip operators are used. We show that this quantum game allows macroscopic mechanistic realization with the use of a version of the 'macroscopic quantum machine' described by Aerts already in 1980s. In the second model we use non-linear quantum state transformations which operate on points of spin-1/2 on the Bloch sphere and which can be used to distinguish optimally between two non-orthogonal states. We show that efficiency of these non-linear strategies out-perform any linear ones. Some hints on the possible theory of non-linear quantum games are given. (author)

  4. Bimodality in macroscopic dynamics of nuclear fission

    International Nuclear Information System (INIS)

    Bastrukov, S.I.; Salamatin, V.S.; Strteltsova, O.I.; Molodtsova, I.V.; Podgainy, D.V.; )

    2000-01-01

    The elastodynamic collective model of nuclear fission is outlined whose underlying idea is that the stiff structure of nuclear shells imparts to nucleus properties typical of a small piece of an elastic solid. Emphasis is placed on the macroscopic dynamics of nuclear deformations resulting in fission by two energetically different modes. The low-energy S-mode is the fission due to disruption of elongated quadrupole spheroidal shape. The characteristic features of the high-energy T-mode of division by means of torsional shear deformations is the compact scission configuration. Analytic and numerical estimates for the macroscopic fission-barrier heights are presented, followed by discussion of fingerprints of the above dynamical bimodality in the available data [ru

  5. Macroscopic Quantum Resonators (MAQRO): 2015 update

    International Nuclear Information System (INIS)

    Kaltenbaek, Rainer; Aspelmeyer, Markus; Kiesel, Nikolai; Barker, Peter F.; Bose, Sougato; Bassi, Angelo; Bateman, James; Bongs, Kai; Cruise, Adrian Michael; Braxmaier, Claus; Brukner, Caslav; Christophe, Bruno; Rodrigues, Manuel; Chwalla, Michael; Johann, Ulrich; Cohadon, Pierre-Francois; Heidmann, Antoine; Lambrecht, Astrid; Reynaud, Serge; Curceanu, Catalina; Dholakia, Kishan; Mazilu, Michael; Diosi, Lajos; Doeringshoff, Klaus; Peters, Achim; Ertmer, Wolfgang; Rasel, Ernst M.; Gieseler, Jan; Novotny, Lukas; Rondin, Loic; Guerlebeck, Norman; Herrmann, Sven; Laemmerzahl, Claus; Hechenblaikner, Gerald; Hossenfelder, Sabine; Kim, Myungshik; Milburn, Gerard J.; Mueller, Holger; Paternostro, Mauro; Pikovski, Igor; Pilan Zanoni, Andre; Riedel, Charles Jess; Roura, Albert; Schleich, Wolfgang P.; Schmiedmayer, Joerg; Schuldt, Thilo; Schwab, Keith C.; Tajmar, Martin; Tino, Guglielmo M.; Ulbricht, Hendrik; Ursin, Rupert; Vedral, Vlatko

    2016-01-01

    Do the laws of quantum physics still hold for macroscopic objects - this is at the heart of Schroedinger's cat paradox - or do gravitation or yet unknown effects set a limit for massive particles? What is the fundamental relation between quantum physics and gravity? Ground-based experiments addressing these questions may soon face limitations due to limited free-fall times and the quality of vacuum and microgravity. The proposed mission Macroscopic Quantum Resonators (MAQRO) may overcome these limitations and allow addressing such fundamental questions. MAQRO harnesses recent developments in quantum optomechanics, high-mass matter-wave interferometry as well as state-of-the-art space technology to push macroscopic quantum experiments towards their ultimate performance limits and to open new horizons for applying quantum technology in space. The main scientific goal is to probe the vastly unexplored 'quantum-classical' transition for increasingly massive objects, testing the predictions of quantum theory for objects in a size and mass regime unachievable in ground-based experiments. The hardware will largely be based on available space technology. Here, we present the MAQRO proposal submitted in response to the 4th Cosmic Vision call for a medium-sized mission (M4) in 2014 of the European Space Agency (ESA) with a possible launch in 2025, and we review the progress with respect to the original MAQRO proposal for the 3rd Cosmic Vision call for a medium-sized mission (M3) in 2010. In particular, the updated proposal overcomes several critical issues of the original proposal by relying on established experimental techniques from high-mass matter-wave interferometry and by introducing novel ideas for particle loading and manipulation. Moreover, the mission design was improved to better fulfill the stringent environmental requirements for macroscopic quantum experiments. (orig.)

  6. Macroscopic Quantum Resonators (MAQRO): 2015 update

    Energy Technology Data Exchange (ETDEWEB)

    Kaltenbaek, Rainer [University of Vienna, Vienna Center for Quantum Science and Technology, Vienna (Austria); Aspelmeyer, Markus; Kiesel, Nikolai [University of Vienna, Vienna Center for Quantum Science and Technology, Vienna (Austria); Barker, Peter F.; Bose, Sougato [University College London, Department of Physics and Astronomy, London (United Kingdom); Bassi, Angelo [University of Trieste, Department of Physics, Trieste (Italy); INFN - Trieste Section, Trieste (Italy); Bateman, James [University of Swansea, Department of Physics, College of Science, Swansea (United Kingdom); Bongs, Kai; Cruise, Adrian Michael [University of Birmingham, School of Physics and Astronomy, Birmingham (United Kingdom); Braxmaier, Claus [University of Bremen, Center of Applied Space Technology and Micro Gravity (ZARM), Bremen (Germany); Institute of Space Systems, German Aerospace Center (DLR), Bremen (Germany); Brukner, Caslav [University of Vienna, Vienna Center for Quantum Science and Technology, Vienna (Austria); Austrian Academy of Sciences, Institute of Quantum Optics and Quantum Information (IQOQI), Vienna (Austria); Christophe, Bruno; Rodrigues, Manuel [The French Aerospace Lab, ONERA, Chatillon (France); Chwalla, Michael; Johann, Ulrich [Airbus Defence and Space GmbH, Immenstaad (Germany); Cohadon, Pierre-Francois; Heidmann, Antoine; Lambrecht, Astrid; Reynaud, Serge [ENS-PSL Research University, Laboratoire Kastler Brossel, UPMC-Sorbonne Universites, CNRS, College de France, Paris (France); Curceanu, Catalina [Laboratori Nazionali di Frascati dell' INFN, Frascati (Italy); Dholakia, Kishan; Mazilu, Michael [University of St. Andrews, School of Physics and Astronomy, St. Andrews (United Kingdom); Diosi, Lajos [Wigner Research Center for Physics, P.O. Box 49, Budapest (Hungary); Doeringshoff, Klaus; Peters, Achim [Humboldt-Universitaet zu Berlin, Institut fuer Physik, Berlin (Germany); Ertmer, Wolfgang; Rasel, Ernst M. [Leibniz Universitaet Hannover, Institut fuer Quantenoptik, Hannover (Germany); Gieseler, Jan; Novotny, Lukas; Rondin, Loic [ETH Zuerich, Photonics Laboratory, Zuerich (Switzerland); Guerlebeck, Norman; Herrmann, Sven; Laemmerzahl, Claus [University of Bremen, Center of Applied Space Technology and Micro Gravity (ZARM), Bremen (Germany); Hechenblaikner, Gerald [Airbus Defence and Space GmbH, Immenstaad (Germany); European Southern Observatory (ESO), Garching bei Muenchen (Germany); Hossenfelder, Sabine [KTH Royal Institute of Technology and Stockholm University, Nordita, Stockholm (Sweden); Kim, Myungshik [Imperial College London, QOLS, Blackett Laboratory, London (United Kingdom); Milburn, Gerard J. [University of Queensland, ARC Centre for Engineered Quantum Systems, Brisbane (Australia); Mueller, Holger [University of California, Department of Physics, Berkeley, CA (United States); Paternostro, Mauro [Queen' s University, Centre for Theoretical Atomic, Molecular and Optical Physics, School of Mathematics and Physics, Belfast (United Kingdom); Pikovski, Igor [Harvard-Smithsonian Center for Astrophysics, ITAMP, Cambridge, MA (United States); Pilan Zanoni, Andre [Airbus Defence and Space GmbH, Immenstaad (Germany); CERN - European Organization for Nuclear Research, EN-STI-TCD, Geneva (Switzerland); Riedel, Charles Jess [Perimeter Institute for Theoretical Physics, Waterloo, ON (Canada); Roura, Albert [Universitaet Ulm, Institut fuer Quantenphysik, Ulm (Germany); Schleich, Wolfgang P. [Universitaet Ulm, Institut fuer Quantenphysik, Ulm (Germany); Texas A and M University Institute for Advanced Study (TIAS), Institute for Quantum Science and Engineering (IQSE), and Department of Physics and Astronomy, College Station, TX (United States); Schmiedmayer, Joerg [Vienna University of Technology, Vienna Center for Quantum Science and Technology, Institute of Atomic and Subatomic Physics, Vienna (Austria); Schuldt, Thilo [Institute of Space Systems, German Aerospace Center (DLR), Bremen (Germany); Schwab, Keith C. [California Institute of Technology, Applied Physics, Pasadena, CA (United States); Tajmar, Martin [Technische Universitaet Dresden, Institut fuer Luft- und Raumfahrttechnik, Dresden (Germany); Tino, Guglielmo M. [Universita di Firenze, Dipartimento di Fisica e Astronomia and LENS, INFN, Sesto Fiorentino, Firenze (Italy); Ulbricht, Hendrik [University of Southampton, Physics and Astronomy, Southampton (United Kingdom); Ursin, Rupert [Austrian Academy of Sciences, Institute of Quantum Optics and Quantum Information (IQOQI), Vienna (Austria); Vedral, Vlatko [University of Oxford, Atomic and Laser Physics, Clarendon Laboratory, Oxford (United Kingdom); National University of Singapore, Center for Quantum Technologies, Singapore (SG)

    2016-12-15

    Do the laws of quantum physics still hold for macroscopic objects - this is at the heart of Schroedinger's cat paradox - or do gravitation or yet unknown effects set a limit for massive particles? What is the fundamental relation between quantum physics and gravity? Ground-based experiments addressing these questions may soon face limitations due to limited free-fall times and the quality of vacuum and microgravity. The proposed mission Macroscopic Quantum Resonators (MAQRO) may overcome these limitations and allow addressing such fundamental questions. MAQRO harnesses recent developments in quantum optomechanics, high-mass matter-wave interferometry as well as state-of-the-art space technology to push macroscopic quantum experiments towards their ultimate performance limits and to open new horizons for applying quantum technology in space. The main scientific goal is to probe the vastly unexplored 'quantum-classical' transition for increasingly massive objects, testing the predictions of quantum theory for objects in a size and mass regime unachievable in ground-based experiments. The hardware will largely be based on available space technology. Here, we present the MAQRO proposal submitted in response to the 4th Cosmic Vision call for a medium-sized mission (M4) in 2014 of the European Space Agency (ESA) with a possible launch in 2025, and we review the progress with respect to the original MAQRO proposal for the 3rd Cosmic Vision call for a medium-sized mission (M3) in 2010. In particular, the updated proposal overcomes several critical issues of the original proposal by relying on established experimental techniques from high-mass matter-wave interferometry and by introducing novel ideas for particle loading and manipulation. Moreover, the mission design was improved to better fulfill the stringent environmental requirements for macroscopic quantum experiments. (orig.)

  7. Special relativity - the foundation of macroscopic physics

    International Nuclear Information System (INIS)

    Dixon, W.G.

    1978-01-01

    This book aims to show that an understanding of the basic laws of macroscopic systems can be gained more easily within relativistic physics than within Newtonian physics. The unity of dynamics, thermodynamics and electromagnetism under the umbrella of special relativity is examined under chapter headings entitled: the physics of space and time, affine spaces in mathematics and physics, foundations of dynamics, relativistic simple fluids, and, electrodynamics of polarizable fluids. (U.K.)

  8. Testing quantum behaviour at the macroscopic level

    International Nuclear Information System (INIS)

    Ghirardi, G.C.

    1994-07-01

    We reconsider recent proposals to test macro realism versus quantum mechanics in experiments involving noninvasive measurement processes on a Squid. In spite of the fact that we are able to prove that the proposed experiments do not represent a test of macro realism but simply of macroscopic quantum coherence we call attention to their extreme conceptual relevance. We also discuss some recent criticisms which have been raised against the considered proposal and we show that they are not relevant. (author). 12 refs

  9. Microscopic and macroscopic models for pedestrian crowds

    OpenAIRE

    Makmul, Juntima

    2016-01-01

    This thesis is concerned with microscopic and macroscopic models for pedes- trian crowds. In the first chapter, we consider pedestrians exit choices and model human behaviour in an evacuation process. Two microscopic models, discrete and continuous, are studied in this chapter. The former is a cellular automaton model and the latter is a social force model. Different numerical test cases are investigated and their results are compared. In chapter 2, a hierarchy of models for...

  10. Macroscopic acoustoelectric charge transport in graphene

    Science.gov (United States)

    Bandhu, L.; Lawton, L. M.; Nash, G. R.

    2013-09-01

    We demonstrate macroscopic acoustoelectric transport in graphene, transferred onto piezoelectric lithium niobate substrates, between electrodes up to 500 μm apart. Using double finger interdigital transducers we have characterised the acoustoelectric current as a function of both surface acoustic wave intensity and frequency. The results are consistent with a relatively simple classical relaxation model, in which the acoustoelectric current is proportional to both the surface acoustic wave intensity and the attenuation of the wave caused by the charge transport.

  11. Thermomechanical macroscopic model of shape memory alloys

    International Nuclear Information System (INIS)

    Volkov, A.E.; Sakharov, V.Yu.

    2003-01-01

    The phenomenological macroscopic model of the mechanical behaviour of the titanium nickelide-type shape memory alloys is proposed. The model contains as a parameter the average phase shear deformation accompanying the martensite formation. It makes i possible to describe correctly a number of functional properties of the shape memory alloys, in particular, the pseudoelasticity ferroplasticity, plasticity transformation and shape memory effects in the stressed and unstressed samples [ru

  12. Macroscopic behaviour of a charged Boltzmann gas

    International Nuclear Information System (INIS)

    Banyai, L.; Gartner, P.; Protopopescu, V.

    1980-08-01

    We consider a classical charged gas (with self-consistent Coulomb interaction) described by a solvable linearized Boltzman equation with thermaljzation on unifopmly distributed scatterers. It is shown that jf one scales the time t, the reciprocal space coordinate k vector and the Debye length l as lambda 2 t, k vector/lambda, lambda l respectively, in the lambda→infinity limit the charge density is equal to the solution of the corresponding diffusion-conduction (macroscopic) equation. (author)

  13. Preparative radiation chemistry

    International Nuclear Information System (INIS)

    Drawe, H.

    1978-01-01

    Preparative synthesis of compounds with the aid of radiation chemistry is increasingly used in laboratories as well as on a technical scale. A large number of new compounds has been produced with the methods of radiation chemistry. With the increasing number of available radiation sources, also the number of synthesis metods in radiation chemistry has increased. This paper can only briefly mention the many possible ways of synthesis in radiation chemistry. (orig./HK) [de

  14. Active Polar Two-Fluid Macroscopic Dynamics

    Science.gov (United States)

    Pleiner, Harald; Svensek, Daniel; Brand, Helmut R.

    2014-03-01

    We study the dynamics of systems with a polar dynamic preferred direction. Examples include the pattern-forming growth of bacteria (in a solvent, shoals of fish (moving in water currents), flocks of birds and migrating insects (flying in windy air). Because the preferred direction only exists dynamically, but not statically, the macroscopic variable of choice is the macroscopic velocity associated with the motion of the active units. We derive the macroscopic equations for such a system and discuss novel static, reversible and irreversible cross-couplings connected to this second velocity. We find a normal mode structure quite different compared to the static descriptions, as well as linear couplings between (active) flow and e.g. densities and concentrations due to the genuine two-fluid transport derivatives. On the other hand, we get, quite similar to the static case, a direct linear relation between the stress tensor and the structure tensor. This prominent ``active'' term is responsible for many active effects, meaning that our approach can describe those effects as well. In addition, we also deal with explicitly chiral systems, which are important for many active systems. In particular, we find an active flow-induced heat current specific for the dynamic chiral polar order.

  15. Macroscopic nonclassical-state preparation via postselection

    Science.gov (United States)

    Montenegro, Víctor; Coto, Raúl; Eremeev, Vitalie; Orszag, Miguel

    2017-11-01

    Macroscopic quantum superposition states are fundamental to test the classical-quantum boundary and present suitable candidates for quantum technologies. Although the preparation of such states has already been realized, the existing setups commonly consider external driving and resonant interactions, predominantly by considering Jaynes-Cummings-like and beam-splitter-like interactions, as well as the nonlinear radiation pressure interaction in cavity optomechanics. In contrast to previous works on the matter, we propose a feasible probabilistic scheme to generate a macroscopic mechanical qubit, as well as phononic Schrödinger's cat states with no need of any energy exchange with the macroscopic mechanical oscillator. Essentially, we investigate an open dispersive spin-mechanical system in the absence of any external driving under nonideal conditions, such as the detrimental effects due to the oscillator and spin energy losses in a thermal bath at nonzero temperature. In our work, we show that the procedure to generate the mechanical qubit state is solely based on spin postselection in the weak to moderate coupling regime. Finally, we demonstrate that the mechanical superposition is related to the amplification of the mean values of the mechanical quadratures as they maximize the quantum coherence.

  16. Scanner-based macroscopic color variation estimation

    Science.gov (United States)

    Kuo, Chunghui; Lai, Di; Zeise, Eric

    2006-01-01

    Flatbed scanners have been adopted successfully in the measurement of microscopic image artifacts, such as granularity and mottle, in print samples because of their capability of providing full color, high resolution images. Accurate macroscopic color measurement relies on the use of colorimeters or spectrophotometers to provide a surrogate for human vision. The very different color response characteristics of flatbed scanners from any standard colorimetric response limits the utility of a flatbed scanner as a macroscopic color measuring device. This metamerism constraint can be significantly relaxed if our objective is mainly to quantify the color variations within a printed page or between pages where a small bias in measured colors can be tolerated as long as the color distributions relative to the individual mean values is similar. Two scenarios when converting color from the device RGB color space to a standardized color space such as CIELab are studied in this paper, blind and semi-blind color transformation, depending on the availability of the black channel information. We will show that both approaches offer satisfactory results in quantifying macroscopic color variation across pages while the semi-blind color transformation further provides fairly accurate color prediction capability.

  17. Click chemistry approach to conventional vegetable tanning process: accelerated method with improved organoleptic properties.

    Science.gov (United States)

    Krishnamoorthy, Ganesan; Ramamurthy, Govindaswamy; Sadulla, Sayeed; Sastry, Thotapalli Parvathaleswara; Mandal, Asit Baran

    2014-09-01

    Click chemistry approaches are tailored to generate molecular building blocks quickly and reliably by joining small units together selectively and covalently, stably and irreversibly. The vegetable tannins such as hydrolyzable and condensed tannins are capable to produce rather stable radicals or inhibit the progress of radicals and are prone to oxidations such as photo and auto-oxidation, and their anti-oxidant nature is well known. A lot remains to be done to understand the extent of the variation of leather stability, color variation (lightening and darkening reaction of leather), and poor resistance to water uptake for prolonged periods. In the present study, we have reported click chemistry approaches to accelerated vegetable tanning processes based on periodates catalyzed formation of oxidized hydrolysable and condensed tannins for high exhaustion with improved properties. The distribution of oxidized vegetable tannin, the thermal stability such as shrinkage temperature (T s) and denaturation temperature (T d), resistance to collagenolytic activities, and organoleptic properties of tanned leather as well as the evaluations of eco-friendly characteristics were investigated. Scanning electron microscopic analysis indicates the cross section of tightness of the leather. Differential scanning calorimetric analysis shows that the T d of leather is more than that of vegetable tanned or equal to aldehyde tanned one. The leathers exhibited fullness, softness, good color, and general appearance when compared to non-oxidized vegetable tannin. The developed process benefits from significant reduction in total solids and better biodegradability in the effluent, compared to non-oxidized vegetable tannins.

  18. Micro- and macroscopic photonic control of matter

    Science.gov (United States)

    Ryabtsev, Anton

    parameters. In order for measurements not to be skewed, these interactions need to be taken into account and mitigated at the time of the experiment or handled later in data analysis and simulations. Experimental results are presented in four chapters. Chapter 2 describes two topics: (1) single-shot real-time monitoring and correction of spectral phase drifts, which commonly originate from temperature and pointing fluctuations inside the laser cavity when the pulses are generated; (2) an all-optical method for controlling the dispersion of femtosecond pulses using other pulses. Chapter 3 focuses on the effects of the propagation media--how intense laser pulses modify media and how, in turn, the media modifies them back--and how these effects can be counteracted. Self-action effects in fused silica are discussed, along with some interesting and unexpected results. A method is then proposed for mitigating self-action processes using binary modulation of the spectral phases of laser pulses. Chapter 4 outlines the design of two laser systems, which are specifically tailored for particular spectroscopic applications and incorporate the comprehensive pulse control described in previous chapters. Chapter 5 shows how control of spatial beam characteristics can be applied to measurements of the mechanical motion of microscale particles and how it can potentially be applied to molecular motion. It also describes an experiment on laser-induced flow in air in which attempts were made to control the macroscopic molecular rotation of gases. My research, with a pulse shaper as the enabling tool, provides important insights into ultrafast scientific studies by making femtosecond laser research more predictable, reliable and practical for measurement and control. In the long term, some of the research methods in this thesis may help the transition of femtosecond lasers from the laboratory environment into clinics, factories, airports, and other everyday settings.

  19. Pathways toward understanding Macroscopic Quantum Phenomena

    International Nuclear Information System (INIS)

    Hu, B L; Subaşi, Y

    2013-01-01

    Macroscopic quantum phenomena refer to quantum features in objects of 'large' sizes, systems with many components or degrees of freedom, organized in some ways where they can be identified as macroscopic objects. This emerging field is ushered in by several categories of definitive experiments in superconductivity, electromechanical systems, Bose-Einstein condensates and others. Yet this new field which is rich in open issues at the foundation of quantum and statistical physics remains little explored theoretically (with the important exception of the work of A J Leggett [1], while touched upon or implied by several groups of authors represented in this conference. Our attitude differs in that we believe in the full validity of quantum mechanics stretching from the testable micro to meso scales, with no need for the introduction of new laws of physics.) This talk summarizes our thoughts in attempting a systematic investigation into some key foundational issues of quantum macroscopic phenomena, with the goal of ultimately revealing or building a viable theoretical framework. Three major themes discussed in three intended essays are the large N expansion [2], the correlation hierarchy [3] and quantum entanglement [4]. We give a sketch of the first two themes and then discuss several key issues in the consideration of macro and quantum, namely, a) recognition that there exist many levels of structure in a composite body and only by judicious choice of an appropriate set of collective variables can one give the best description of the dynamics of a specific level of structure. Capturing the quantum features of a macroscopic object is greatly facilitated by the existence and functioning of these collective variables; b) quantum entanglement, an exclusively quantum feature [5], is known to persist to high temperatures [6] and large scales [7] under certain conditions, and may actually decrease with increased connectivity in a quantum network [8]. We use entanglement as a

  20. Experimental demonstration of macroscopic quantum coherence in Gaussian states

    DEFF Research Database (Denmark)

    Marquardt, C.; Andersen, Ulrik Lund; Leuchs, G.

    2007-01-01

    We witness experimentally the presence of macroscopic coherence in Gaussian quantum states using a recently proposed criterion [E. G. Cavalcanti and M. D. Reid, Phys. Rev. Lett. 97 170405 (2006)]. The macroscopic coherence stems from interference between macroscopically distinct states in phase...

  1. Combined use of computational chemistry and chemoinformatics methods for chemical discovery

    Energy Technology Data Exchange (ETDEWEB)

    Sugimoto, Manabu, E-mail: sugimoto@kumamoto-u.ac.jp [Graduate School of Science and Technology, Kumamoto University, 2-39-1, Kurokami, Chuo-ku, Kumamoto 860-8555 (Japan); Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585 (Japan); CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Ideo, Toshihiro; Iwane, Ryo [Graduate School of Science and Technology, Kumamoto University, 2-39-1, Kurokami, Chuo-ku, Kumamoto 860-8555 (Japan)

    2015-12-31

    Data analysis on numerical data by the computational chemistry calculations is carried out to obtain knowledge information of molecules. A molecular database is developed to systematically store chemical, electronic-structure, and knowledge-based information. The database is used to find molecules related to a keyword of “cancer”. Then the electronic-structure calculations are performed to quantitatively evaluate quantum chemical similarity of the molecules. Among the 377 compounds registered in the database, 24 molecules are found to be “cancer”-related. This set of molecules includes both carcinogens and anticancer drugs. The quantum chemical similarity analysis, which is carried out by using numerical results of the density-functional theory calculations, shows that, when some energy spectra are referred to, carcinogens are reasonably distinguished from the anticancer drugs. Therefore these spectral properties are considered of as important measures for classification.

  2. Fundamentals of nuclear chemistry

    International Nuclear Information System (INIS)

    Majer, V.

    1982-01-01

    The author of the book has had 25 years of experience at the Nuclear Chemistry of Prague Technical University. In consequence, the book is intended as a basic textbook for students of this field. Its main objectives are an easily understandable presentation of the complex subject and in spite of the uncertainty which still characterizes the definition and subjects of nuclear chemistry - a systematic classification and logical structure. Contents: 1. Introduction (history and definition); 2. General nuclear chemistry (physical fundamentals, hot atom chemistry, interaction of nuclear radiation with matter, radioactive elements, isotope effects, isotope exchange, chemistry of radioactive trace elements); 3. Methods of nuclear chemistry of nuclear chemistry (radiochemical methods, activation, separation and enrichment chemistry); 4. Preparative nuclear chemistry (isotope production, labelled compounds); 5. Analytival nuclear chemistry; 6. Applied nuclear chemistry (isotope applications in general physical and analytical chemistry). The book is supplemented by an annex with tables, a name catalogue and a subject index which will facilitate access to important information. (RB) [de

  3. Reduction methods and uncertainty analysis: application to a Chemistry-Transport Model for modeling and simulation of impacts

    International Nuclear Information System (INIS)

    Boutahar, Jaouad

    2004-01-01

    In an integrated impact assessment, one has to test several scenarios of the model inputs or/and to identify the effects of model input uncertainties on the model outputs. In both cases, a large number of simulations of the model is necessary. That of course is not feasible with comprehensive Chemistry-Transport Model, due to the need for huge CPU times. Two approaches may be used in order to circumvent these difficulties: The first approach consists in reducing the computational cost of the original model by building a reduced model. Two reduction techniques are used: the first method, POD, is related to the statistical behaviour of the system and is based on a proper orthogonal decomposition of the solutions. The second method, is an efficient representation of the input/output behaviour through look-up tables. It describes the output model as an expansion of finite hierarchical correlated function in terms of the input variables. The second approach is based on reducing the number of models runs required by the standard Monte Carlo methods. It characterizes the probabilistic response of the uncertain model output as an expansion of orthogonal polynomials according to model inputs uncertainties. Then the classical Monte Carlo simulation can easily be used to compute the probability density of the uncertain output. Another key point in an integrated impact assessment is to develop strategies for the reduction of emissions by computing Source/Receptor matrices for several years of simulations. We proposed here an efficient method to calculate these matrices by using the adjoint model and in particular by defining the 'representative chemical day'. All of these methods are applied to POLAIR3D, a Chemistry-Transport model developed in this thesis. (author) [fr

  4. The macroscopic harmonic oscillator and quantum measurements

    International Nuclear Information System (INIS)

    Hayward, R.W.

    1982-01-01

    A quantum mechanical description of a one-dimensional macroscopic harmonic oscillator interacting with its environment is given. Quasi-coherent states are introduced to serve as convenient basis states for application of a density matrix formalism to characterize the system. Attention is given to the pertinent quantum limits to the precision of measurement of physical observables that may provide some information on the nature of a weak classical force interacting with the oscillator. A number of ''quantum nondemolition'' schemes proposed by various authors are discussed. (Auth.)

  5. Macroscopic quantum tunneling of the magnetic moment

    Science.gov (United States)

    Tejada, J.; Hernandez, J. M.; del Barco, E.

    1999-05-01

    In this paper we review the work done on magnetic relaxation during the last 10 years on both single-domain particles and magnetic molecules and its contribution to the discovery of quantum tunneling of the magnetic moment (Chudnovsky and Tejada, Macroscopic Quantum tunneling of the Magnetic moment, Cambridge University press, Cambridge, 1998). We present first the theoretical expressions and their connection to quantum relaxation and secondly, we show and discuss the experimental results. Finally, we discuss very recent hysteresis data on Mn 12Ac molecules at extremely large sweeping rate for the external magnetic field which suggest the existence of quantum spin—phonon avalanches.

  6. Compressor Has No Moving Macroscopic Parts

    Science.gov (United States)

    Gasser, Max

    1995-01-01

    Compressor containing no moving macroscopic parts functions by alternating piston and valve actions of successive beds of magnetic particles. Fabricated easily because no need for precisely fitting parts rotating or sliding on each other. Also no need for lubricant fluid contaminating fluid to be compressed. Compressor operates continuously, eliminating troublesome on/off cycling of other compressors, and decreasing consumption of energy. Phased cells push fluid from bottom to top, adding increments of pressure. Each cell contains magnetic powder particles loose when electromagnet coil deenergized, but tightly packed when coil energized.

  7. Bad chemistry

    OpenAIRE

    Petsko, Gregory A

    2004-01-01

    General chemistry courses haven't changed significantly in forty years. Because most basic chemistry students are premedical students, medical schools have enormous influence and could help us start all over again to create undergraduate chemistry education that works.

  8. Ordered mesoporous silica prepared by quiescent interfacial growth method - effects of reaction chemistry

    Science.gov (United States)

    2013-01-01

    Acidic interfacial growth can provide a number of industrially important mesoporous silica morphologies including fibers, spheres, and other rich shapes. Studying the reaction chemistry under quiescent (no mixing) conditions is important for understanding and for the production of the desired shapes. The focus of this work is to understand the effect of a number of previously untested conditions: acid type (HCl, HNO3, and H2SO4), acid content, silica precursor type (TBOS and TEOS), and surfactant type (CTAB, Tween 20, and Tween 80) on the shape and structure of products formed under quiescent two-phase interfacial configuration. Results show that the quiescent growth is typically slow due to the absence of mixing. The whole process of product formation and pore structuring becomes limited by the slow interfacial diffusion of silica source. TBOS-CTAB-HCl was the typical combination to produce fibers with high order in the interfacial region. The use of other acids (HNO3 and H2SO4), a less hydrophobic silica source (TEOS), and/or a neutral surfactant (Tweens) facilitate diffusion and homogenous supply of silica source into the bulk phase and give spheres and gyroids with low mesoporous order. The results suggest two distinct regions for silica growth (interfacial region and bulk region) in which the rate of solvent evaporation and local concentration affect the speed and dimension of growth. A combined mechanism for the interfacial bulk growth of mesoporous silica under quiescent conditions is proposed. PMID:24237719

  9. UV-VIS Spectroscopy Applied to Stratospheric Chemistry, Methods and Results

    Energy Technology Data Exchange (ETDEWEB)

    Karlsen, K.

    1996-03-01

    This paper was read at the workshop ``The Norwegian Climate and Ozone Research Programme`` held on 11-12 March 1996. Numerous observations and modeling have shown with a very high degree of certainty that the man-made emissions of chlorofluorocarbons (CFC) and halons are responsible for the Antarctica ozone hole. It is also evident that the ozone layer of the Northern Hemisphere has suffered a certain decline over the last 10-15 years, possibly because of CFC and halons. 20-30% of the observed reduction is ascribed to coupled chlorine and bromine chemistry via a catalytic cycle resulting in the net conversion of 2O{sub 3} to 3O{sub 2}. But the details are not fully understood. The author plans to assemble a UV-VIS spectrometer for measuring the species OClO and BrO and to compare and discuss measured diurnal variations of OClO and BrO with model calculations. The use of Differential Optical Absorption Spectroscopy (DOAS) is discussed and some results from late 1995 presented. 6 refs., 2 figs.

  10. Macroscopic Biological Characteristics of Individualized Therapy in Chinese Mongolian Osteopathy

    Science.gov (United States)

    Namula, Zhao; Mei, Wang; Li, Xue-en

    Objective: Chinese Mongolian osteopathy has been passed down from ancient times and includes unique practices and favorable efficacy. In this study, we investigate the macroscopic biological characteristics of individualized Chinese Mongolian osteopathy, in order to provide new principle and methods for the treatment of bone fracture. Method: With a view to provide a vital link between nature and humans, the four stages of Chinese Mongolian osteopathy focus on the unity of the mind and body, the limbs and body organs, the body and its functions, and humans and nature. Results: We discuss the merits of individualized osteopathy in terms of the underlying concepts, and evaluate the approaches and principles of traditional medicine, as well as biomechanics. Conclusions: Individualized Mongolian osteopathy targets macroscopic biological components including dynamic reduction, natural fixation, and functional healing. Chinese Mongolian osteopathy is a natural, ecological and non-invasive osteopathy that values the link between nature and humans, including the unity of mind and body. The biological components not only serve as a foundation for Chinese Mongolian osteopathy but are also important for the future development of modern osteopathy, focusing on individualization, actualization and integration.

  11. Macroscopic reality and the dynamical reduction program

    International Nuclear Information System (INIS)

    Ghirardi, G.C.

    1995-10-01

    With reference to recently proposed theoretical models accounting for reduction in terms of a unified dynamics governing all physical processes, we analyze the problem of working out a worldview accommodating our knowledge about natural phenomena. We stress the relevant conceptual differences between the considered models and standard quantum mechanics. In spite of the fact that both theories describe individual physical systems within a genuine Hilbert space framework, the nice features of spontaneous reduction theories drastically limit the class of states which are dynamically stable. This allows one to work out a description of the world in terms of a mass density function in ordinary configuration space. A topology based on this function and differing radically from the one characterizing the Hilbert space is introduced and in terms of it the idea of similarity of macroscopic situations is made precise. Finally it is shown how the formalism and the proposed interpretation yield a natural criterion for establishing the psychophysical parallelism. The conclusion is that, within the considered theoretical models and at the nonrelativistic level, one can satisfy all sensible requirements for a consistent, unified, and objective description of reality at the macroscopic level. (author). 16 refs

  12. Macroscopic description of isoscalar giant multipole resonances

    International Nuclear Information System (INIS)

    Nix, J.R.; Sierk, A.J.

    1980-01-01

    On the basis of a simple macroscopic model, we calculate the isoscalar giant-resonance energy as a function of mass number and multipole degree. The restoring force is determined from the distortion of the Fermi surface, and the inertia is determined for the incompressible, irrotational flow of nucleons with unit effective mass. With no adjustable parameters, the resulting closed expression reproduces correctly the available experimental data, namely the magnitude and dependence upon mass number of the giant quadrupole energy and the magnitude of the giant octupole energy for 208 Pb. We also calculate the isoscalar giant-resonance width as a function of mass number and multipole degree for various macroscopic damping mechanisms, including two-body viscosity, one-body dissipation, and modified one-body dissipation. None of these damping mechanisms reproduces correctly all features of the available experimental data, namely the magnitude and dependence upon mass number of the giant quadrupole width and the magnitude of the giant octupole width for 208 Pb

  13. Macroscopic effects of the quantum trace anomaly

    International Nuclear Information System (INIS)

    Mottola, Emil; Vaulin, Ruslan

    2006-01-01

    The low energy effective action of gravity in any even dimension generally acquires nonlocal terms associated with the trace anomaly, generated by the quantum fluctuations of massless fields. The local auxiliary field description of this effective action in four dimensions requires two additional scalar fields, not contained in classical general relativity, which remain relevant at macroscopic distance scales. The auxiliary scalar fields depend upon boundary conditions for their complete specification, and therefore carry global information about the geometry and macroscopic quantum state of the gravitational field. The scalar potentials also provide coordinate invariant order parameters describing the conformal behavior and divergences of the stress tensor on event horizons. We compute the stress tensor due to the anomaly in terms of its auxiliary scalar potentials in a number of concrete examples, including the Rindler wedge, the Schwarzschild geometry, and de Sitter spacetime. In all of these cases, a small number of classical order parameters completely determine the divergent behaviors allowed on the horizon, and yield qualitatively correct global approximations to the renormalized expectation value of the quantum stress tensor

  14. Measurement contextuality is implied by macroscopic realism

    International Nuclear Information System (INIS)

    Chen Zeqian; Montina, A.

    2011-01-01

    Ontological theories of quantum mechanics provide a realistic description of single systems by means of well-defined quantities conditioning the measurement outcomes. In order to be complete, they should also fulfill the minimal condition of macroscopic realism. Under the assumption of outcome determinism and for Hilbert space dimension greater than 2, they were all proved to be contextual for projective measurements. In recent years a generalized concept of noncontextuality was introduced that applies also to the case of outcome indeterminism and unsharp measurements. It was pointed out that the Beltrametti-Bugajski model is an example of measurement noncontextual indeterminist theory. Here we provide a simple proof that this model is the only one with such a feature for projective measurements and Hilbert space dimension greater than 2. In other words, there is no extension of quantum theory providing more accurate predictions of outcomes and simultaneously preserving the minimal labeling of events through projective operators. As a corollary, noncontextuality for projective measurements implies noncontextuality for unsharp measurements. By noting that the condition of macroscopic realism requires an extension of quantum theory, unless a breaking of unitarity is invoked, we arrive at the conclusion that the only way to solve the measurement problem in the framework of an ontological theory is by relaxing the hypothesis of measurement noncontextuality in its generalized sense.

  15. Macroscopic reality and the dynamical reduction program

    Energy Technology Data Exchange (ETDEWEB)

    Ghirardi, G C

    1995-10-01

    With reference to recently proposed theoretical models accounting for reduction in terms of a unified dynamics governing all physical processes, we analyze the problem of working out a worldview accommodating our knowledge about natural phenomena. We stress the relevant conceptual differences between the considered models and standard quantum mechanics. In spite of the fact that both theories describe individual physical systems within a genuine Hilbert space framework, the nice features of spontaneous reduction theories drastically limit the class of states which are dynamically stable. This allows one to work out a description of the world in terms of a mass density function in ordinary configuration space. A topology based on this function and differing radically from the one characterizing the Hilbert space is introduced and in terms of it the idea of similarity of macroscopic situations is made precise. Finally it is shown how the formalism and the proposed interpretation yield a natural criterion for establishing the psychophysical parallelism. The conclusion is that, within the considered theoretical models and at the nonrelativistic level, one can satisfy all sensible requirements for a consistent, unified, and objective description of reality at the macroscopic level. (author). 16 refs.

  16. New Highly-Sensitive Methods for Electroanalytical Chemistry Based on Nanotubule Membranes

    National Research Council Canada - National Science Library

    Kobayashi, Yoshio

    1999-01-01

    Two new methods of electroanalysis are described. These methods are based on membranes containing monodisperse Au nanotubules with inside diameters approaching molecular dimensions (approx. 1 to approx. 3 nm...

  17. The death of the Job plot, transparency, open science and online tools, uncertainty estimation methods and other developments in supramolecular chemistry data analysis.

    Science.gov (United States)

    Brynn Hibbert, D; Thordarson, Pall

    2016-10-25

    Data analysis is central to understanding phenomena in host-guest chemistry. We describe here recent developments in this field starting with the revelation that the popular Job plot method is inappropriate for most problems in host-guest chemistry and that the focus should instead be on systematically fitting data and testing all reasonable binding models. We then discuss approaches for estimating uncertainties in binding studies using case studies and simulations to highlight key issues. Related to this is the need for ready access to data and transparency in the methodology or software used, and we demonstrate an example a webportal () that aims to address this issue. We conclude with a list of best-practice protocols for data analysis in supramolecular chemistry that could easily be translated to other related problems in chemistry including measuring rate constants or drug IC 50 values.

  18. PhET Interactive Simulations: Transformative Tools for Teaching Chemistry

    Science.gov (United States)

    Moore, Emily B.; Chamberlain, Julia M.; Parson, Robert; Perkins, Katherine K.

    2014-01-01

    Developing fluency across symbolic-, macroscopic-, and particulate-level representations is central to learning chemistry. Within the chemistry education community, animations and simulations that support multi-representational fluency are considered critical. With advances in the accessibility and sophistication of technology,…

  19. Thermoluminescence and photoluminescence properties of NaCl:Mn, NaCL:Cu nano-particles produced using co-precipitation and sono-chemistry methods

    Energy Technology Data Exchange (ETDEWEB)

    Mehrabi, M. [Faculty of Physics, University of Kashan, Kashan (Iran, Islamic Republic of); Zahedifar, M. [Faculty of Physics, University of Kashan, Kashan (Iran, Islamic Republic of); Institute of Nanosince and Nanotechnology, University of Kashan, Kashan (Iran, Islamic Republic of); Saeidi-Sogh, Z. [Institute of Nanosince and Nanotechnology, University of Kashan, Kashan (Iran, Islamic Republic of); Ramazani-Moghaddam-Arani, A., E-mail: ramazmo@kashanu.ac.ir [Institute of Nanosince and Nanotechnology, University of Kashan, Kashan (Iran, Islamic Republic of); Sadeghi, E. [Faculty of Physics, University of Kashan, Kashan (Iran, Islamic Republic of); Institute of Nanosince and Nanotechnology, University of Kashan, Kashan (Iran, Islamic Republic of); Harooni, S. [Institute of Nanosince and Nanotechnology, University of Kashan, Kashan (Iran, Islamic Republic of)

    2017-02-21

    The NaCl: Cu and NaCl: Mn nanoparticles (NPs) were produced by co-precipitation and sono-chemistry methods and their thermoluminescence (TL) and photoluminescence (PL) properties were studied. By decreasing the particles size a considerable increase in sensitivity of the samples to high dose gamma radiation was observed. The NPs produced by sono-chemistry method have smaller size, homogeneous structure, more sensitivity to high gamma radiation and less fading than of those produced by co-precipitation method.

  20. Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

    International Nuclear Information System (INIS)

    Ito, Yuki; Jung, Changho; Luo, Yi; Koyama, Michihisa; Endou, Akira; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira

    2006-01-01

    Recently, we have developed a new tight-binding quantum chemical molecular dynamics program 'Colors' for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO 2 (111) support. Significant electron transfer from the Pt particle to the CeO 2 (111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO 2 surface is a main reason for the strong interaction of the Pt particle and CeO 2 (111) support

  1. Estimating minimum polycrystalline aggregate size for macroscopic material homogeneity

    International Nuclear Information System (INIS)

    Kovac, M.; Simonovski, I.; Cizelj, L.

    2002-01-01

    During severe accidents the pressure boundary of reactor coolant system can be subjected to extreme loadings, which might cause failure. Reliable estimation of the extreme deformations can be crucial to determine the consequences of severe accidents. Important drawback of classical continuum mechanics is idealization of inhomogenous microstructure of materials. Classical continuum mechanics therefore cannot predict accurately the differences between measured responses of specimens, which are different in size but geometrical similar (size effect). A numerical approach, which models elastic-plastic behavior on mesoscopic level, is proposed to estimate minimum size of polycrystalline aggregate above which it can be considered macroscopically homogeneous. The main idea is to divide continuum into a set of sub-continua. Analysis of macroscopic element is divided into modeling the random grain structure (using Voronoi tessellation and random orientation of crystal lattice) and calculation of strain/stress field. Finite element method is used to obtain numerical solutions of strain and stress fields. The analysis is limited to 2D models.(author)

  2. Isotachophoresis as a candidate reference method in analytical chemistry. Determination of sodium in serum

    NARCIS (Netherlands)

    Lemmens, A.A.G.; Reijenga, J.C.; Everaerts, F.M.; Janssen, R.T.P.; Hulsman, J.A.R.J.; Meijers, C.A.M.

    1985-01-01

    Isotachophoresis seems a likely candidate for a reference method, as it is more accurate and precise than common routine methods. The response is highly linear and depends on a well defined transport number of the leading ion, stability of the driving current, mobility of the separand, which is well

  3. Complex chemistry

    International Nuclear Information System (INIS)

    Kim, Bong Gon; Kim, Jae Sang; Kim, Jin Eun; Lee, Boo Yeon

    2006-06-01

    This book introduces complex chemistry with ten chapters, which include development of complex chemistry on history coordination theory and Warner's coordination theory and new development of complex chemistry, nomenclature on complex with conception and define, chemical formula on coordination compound, symbol of stereochemistry, stereo structure and isomerism, electron structure and bond theory on complex, structure of complex like NMR and XAFS, balance and reaction on solution, an organo-metallic chemistry, biology inorganic chemistry, material chemistry of complex, design of complex and calculation chemistry.

  4. Partitioning a macroscopic system into independent subsystems

    Science.gov (United States)

    Delle Site, Luigi; Ciccotti, Giovanni; Hartmann, Carsten

    2017-08-01

    We discuss the problem of partitioning a macroscopic system into a collection of independent subsystems. The partitioning of a system into replica-like subsystems is nowadays a subject of major interest in several fields of theoretical and applied physics. The thermodynamic approach currently favoured by practitioners is based on a phenomenological definition of an interface energy associated with the partition, due to a lack of easily computable expressions for a microscopic (i.e. particle-based) interface energy. In this article, we outline a general approach to derive sharp and computable bounds for the interface free energy in terms of microscopic statistical quantities. We discuss potential applications in nanothermodynamics and outline possible future directions.

  5. Quantum teleportation between stationary macroscopic objects

    Energy Technology Data Exchange (ETDEWEB)

    Bao, Xiao-Hui; Yuan, Zhen-Sheng; Pan, Jian-Wei [Physikalisches Institut, Universitaet Heidelberg (Germany); Hefei National Laboratory for Physical Sciences at Microscale, Department of Modern Physics, University of Science and Technology of China, Hefei (China); Xu, Xiao-Fan [Physikalisches Institut, Universitaet Heidelberg (Germany); Li, Che-Ming [Physikalisches Institut, Universitaet Heidelberg (Germany); Department of Physics, National Center for Theoretical Sciences, National Cheng Kung University, Tainan (China)

    2010-07-01

    Quantum teleportation is a process to transfer a quantum state of an object without transferring the state carrier itself. So far, most of the teleportation experiments realized are within the photonic regime. For the teleportation of stationary states, the largest system reported is a single ion. We are now performing an experiment to teleport the state of an macroscopic atomic cloud which consists about 10{sup 6} single atoms. In our experiment two atomic ensembles are utilized. In the first ensemble A we prepare the collective atomic state to be teleported using the quantum feedback technique. The second ensemble B is utilized to generate entanglement between it collective state with a scattered single-photon. Teleportation is realized by converting the atomic state of A to a single-photon and making a Bell state measurement with the scattered single-photon from ensemble B.

  6. Macroscopic balance model for wave rotors

    Science.gov (United States)

    Welch, Gerard E.

    1996-01-01

    A mathematical model for multi-port wave rotors is described. The wave processes that effect energy exchange within the rotor passage are modeled using one-dimensional gas dynamics. Macroscopic mass and energy balances relate volume-averaged thermodynamic properties in the rotor passage control volume to the mass, momentum, and energy fluxes at the ports. Loss models account for entropy production in boundary layers and in separating flows caused by blade-blockage, incidence, and gradual opening and closing of rotor passages. The mathematical model provides a basis for predicting design-point wave rotor performance, port timing, and machine size. Model predictions are evaluated through comparisons with CFD calculations and three-port wave rotor experimental data. A four-port wave rotor design example is provided to demonstrate model applicability. The modeling approach is amenable to wave rotor optimization studies and rapid assessment of the trade-offs associated with integrating wave rotors into gas turbine engine systems.

  7. Macroscopic quantum tunneling in a dc SQUID

    International Nuclear Information System (INIS)

    Chen, Y.C.

    1986-01-01

    The theory of macroscopic quantum tunneling is applied to a current-biased dc SQUID whose dynamics can be described by a two-dimensional mechanical system with a dissipative environment. Based on the phenomenological model proposed by Caldeira and Leggett, the dissipative environment is represented by a set of harmonic oscillators coupling to the system. After integrating out the environmental degrees of freedom, an effective Euclidean action is found for the two-dimensional system. The action is used to provide the quantum tunneling rate formalism for the dc SQUID. Under certain conditions, the tunneling rate reduces to that of a single current-biased Josephson junction with an adjustable effective critical current

  8. Quantum chemistry the development of ab initio methods in molecular electronic structure theory

    CERN Document Server

    Schaefer III, Henry F

    2004-01-01

    This guide is guaranteed to prove of keen interest to the broad spectrum of experimental chemists who use electronic structure theory to assist in the interpretation of their laboratory findings. A list of 150 landmark papers in ab initio molecular electronic structure methods, it features the first page of each paper (which usually encompasses the abstract and introduction). Its primary focus is methodology, rather than the examination of particular chemical problems, and the selected papers either present new and important methods or illustrate the effectiveness of existing methods in predi

  9. Mathematical Chemistry

    OpenAIRE

    Trinajstić, Nenad; Gutman, Ivan

    2002-01-01

    A brief description is given of the historical development of mathematics and chemistry. A path leading to the meeting of these two sciences is described. An attempt is made to define mathematical chemistry, and journals containing the term mathematical chemistry in their titles are noted. In conclusion, the statement is made that although chemistry is an experimental science aimed at preparing new compounds and materials, mathematics is very useful in chemistry, among other things, to produc...

  10. Spectral methods in chemistry and physics applications to kinetic theory and quantum mechanics

    CERN Document Server

    Shizgal, Bernard

    2015-01-01

    This book is a pedagogical presentation of the application of spectral and pseudospectral methods to kinetic theory and quantum mechanics. There are additional applications to astrophysics, engineering, biology and many other fields. The main objective of this book is to provide the basic concepts to enable the use of spectral and pseudospectral methods to solve problems in diverse fields of interest and to a wide audience. While spectral methods are generally based on Fourier Series or Chebychev polynomials, non-classical polynomials and associated quadratures are used for many of the applications presented in the book. Fourier series methods are summarized with a discussion of the resolution of the Gibbs phenomenon. Classical and non-classical quadratures are used for the evaluation of integrals in reaction dynamics including nuclear fusion, radial integrals in density functional theory, in elastic scattering theory and other applications. The subject matter includes the calculation of transport coefficient...

  11. PENGEMBANGAN METODE SINTESIS FURFURAL BERBAHAN DASAR CAMPURAN LIMBAH PERTANIAN DALAM RANGKA MEWUJUDKAN PRINSIP GREEN CHEMISTRY (Development Of Synthesis Method Of Furfural From Compost Heap Mixture To Reach Out Green Chemistry Principles

    Directory of Open Access Journals (Sweden)

    Mitarlis Mitarlis

    2011-11-01

    Full Text Available ABSTRAK Penelitian pengembangan metode sintesis furfural dengan bahan dasar campuran limbah pertanian dilakukan dengan tujuan untuk menentukan waktu pemanasan dan konsentrasi asam optimum serta mewujudkan prinsip green chemistry. Dalam penelitian ini digunakan campuran limbah pertanian ampas tebu, limbah daun nanas dan limbah tanaman jagung dengan perbandingan 1:1:1. Proses sintesis melalui tahap hidrolisis pentosan, dehidrasi, dan siklodehidrasi untuk membentuk furfural dengan menggunakan alat refluks termodifkasi. Identifikasi furfural menggunakan uji warna dengan anilin asetat, uji indeks bias, spektrofotometer UV-Vis, dan IR, serta GC. Analisis pemenuhan prinsip green chemistry menggunakan daftar ceck 12 prinsip green chemstry. Hasil penelitian menunjukkan bahwa: Waktu pemanasan dan konsentrasi asam sulfat optimum pada pembuatan furfural dari campuran limbah pertanian adalah 5 jam dan konsentrasi asam sulfat 10% (1,876 M dengan rendemen sebesar 5,58%. Metode sintesis furfural yang dikembangkan dapat memenuhi 11 dari 12 prinsip green chemistry yang telah ditetapkan. ABSTRACT The study of developing furfural synthesis method  from  compost heap mixture had been done to determine  optimum condition for this process and  to reach out the green chemistry principles. In this research, the compost heap mixture is from three kinds of compost heap (bagasse, pineapple leaf, waste of corn plant with same amount (1:1:1. The steps of furfural production process are hydrolysis of pentose by sulfuric acid, dehydration, and cyclodehydration to form furfural. It was produced by using a modification reflux apparatus. Identify of furfural product by  using qualitative analysis color test with aniline acetate, refractive index test, UV-Vis,  IR spectrophotometer, and GC. Green chemistry principles are analyzed by using check list of 12 principles of green chemistry.  Based on this research was obtained that the optimum concentration of sulfuric acid is

  12. Physically-based modeling of the cyclic macroscopic behaviour of metals

    International Nuclear Information System (INIS)

    Sauzay, M.; Evrard, P.; Steckmeyer, A.; Ferrie, E.

    2010-01-01

    Grain size seems to have only a minor influence on the cyclic strain strain curves (CSSCs) of metallic polycrystals of medium to high stacking fault energy (SFE). That is why many authors tried to deduce the macroscopic CSSCs curves from the single crystals ones. Either crystals oriented for single slip or crystals oriented for multiple slip could be considered. In addition, a scale transition law should be used (from the grain scale to the macroscopic scale). Authors generally used either the Sachs rule (homogeneous single slip) or the Taylor one (homogeneous plastic strain, multiple slip). But the predicted macroscopic CSSCs do not generally agree with the experimental data for metals and alloys, presenting various SFE values. In order to avoid the choice of a particular scale transition rule, many finite element (FE) computations have been carried out using meshes of polycrystals including more than one hundred grains without texture. This allows the study of the influence of the crystalline constitutive laws on the macroscopic CSSCs. Activation of a secondary slip system in grains oriented for single slip is either allowed or hindered (slip planarity), which affects strongly the macroscopic CSSCs. The more planar the slip, the higher the predicted macroscopic stress amplitudes. If grains oriented for single slip obey slip planarity and two crystalline CSSCs are used (one for single slip grains and one for multiple slip grains), then the predicted macroscopic CSSCs agree well with experimental data provided the SFE is not too low (316L, copper, nickel, aluminium). Finally, the incremental self-consistent Hill-Hutchinson homogenization model is used for predicting CSS curves and partially validated with respect to the curves computed by the FE method. (authors)

  13. Application of the Covalent Bond Classification Method for the Teaching of Inorganic Chemistry

    Science.gov (United States)

    Green, Malcolm L. H.; Parkin, Gerard

    2014-01-01

    The Covalent Bond Classification (CBC) method provides a means to classify covalent molecules according to the number and types of bonds that surround an atom of interest. This approach is based on an elementary molecular orbital analysis of the bonding involving the central atom (M), with the various interactions being classified according to the…

  14. Critical Test of Some Computational Chemistry Methods for Prediction of Gas-Phase Acidities and Basicities.

    Science.gov (United States)

    Toomsalu, Eve; Koppel, Ilmar A; Burk, Peeter

    2013-09-10

    Gas-phase acidities and basicities were calculated for 64 neutral bases (covering the scale from 139.9 kcal/mol to 251.9 kcal/mol) and 53 neutral acids (covering the scale from 299.5 kcal/mol to 411.7 kcal/mol). The following methods were used: AM1, PM3, PM6, PDDG, G2, G2MP2, G3, G3MP2, G4, G4MP2, CBS-QB3, B1B95, B2PLYP, B2PLYPD, B3LYP, B3PW91, B97D, B98, BLYP, BMK, BP86, CAM-B3LYP, HSEh1PBE, M06, M062X, M06HF, M06L, mPW2PLYP, mPW2PLYPD, O3LYP, OLYP, PBE1PBE, PBEPBE, tHCTHhyb, TPSSh, VSXC, X3LYP. The addition of the Grimmes empirical dispersion correction (D) to B2PLYP and mPW2PLYP was evaluated, and it was found that adding this correction gave more-accurate results when considering acidities. Calculations with B3LYP, B97D, BLYP, B2PLYPD, and PBE1PBE methods were carried out with five basis sets (6-311G**, 6-311+G**, TZVP, cc-pVTZ, and aug-cc-pVTZ) to evaluate the effect of basis sets on the accuracy of calculations. It was found that the best basis sets when considering accuracy of results and needed time were 6-311+G** and TZVP. Among semiempirical methods AM1 had the best ability to reproduce experimental acidities and basicities (the mean absolute error (mae) was 7.3 kcal/mol). Among DFT methods the best method considering accuracy, robustness, and computation time was PBE1PBE/6-311+G** (mae = 2.7 kcal/mol). Four Gaussian-type methods (G2, G2MP2, G4, and G4MP2) gave similar results to each other (mae = 2.3 kcal/mol). Gaussian-type methods are quite accurate, but their downside is the relatively long computational time.

  15. Models for universal reduction of macroscopic quantum fluctuations

    International Nuclear Information System (INIS)

    Diosi, L.

    1988-10-01

    If quantum mechanics is universal, then macroscopic bodies would, in principle, possess macroscopic quantum fluctuations (MQF) in their positions, orientations, densities etc. Such MQF, however, are not observed in nature. The hypothesis is adopted that the absence of MQF is due to a certain universal mechanism. Gravitational measures were applied for reducing MQF of the mass density. This model leads to classical trajectories in the macroscopic limit of translational motion. For massive objects, unwanted macroscopic superpositions of quantum states will be destroyed within short times. (R.P.) 34 refs

  16. Handbook of methods for acid-deposition studies. Laboratory analyses for soil chemistry

    International Nuclear Information System (INIS)

    Blume, L.J.; Schumacher, P.W.; Schaffer, K.A.; Cappo, K.A.; Papp, M.L.

    1990-09-01

    The handbook describes methods used to process and analyze soil samples. It is intended as a guidance document for groups involved in acid deposition monitoring activities similar to those implemented by the Aquatic Effects Research Program of the National Acid Precipitation Assessment Program. These methods were developed for use in the Direct/Delayed Response Project, a component project of the Aquatic Effects Research Program within the Office of Ecological Processes and Effects Research. The program addresses the following issues relating to the effects of acid deposition on aquatic ecosystems: The extent and magnitude of past change; The change to be expected in the future under various deposition scenarios; The maximum rates of deposition below which further change is not expected; and The rate of change or recovery of aquatic ecosystems if deposition rates are decreased. Chemical and physical parameters were measured during the Direct/Delayed Response Project and are described in the document

  17. Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

    Science.gov (United States)

    Khoromskaia, Venera; Khoromskij, Boris N

    2015-12-21

    We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.

  18. Highly dispersive ion exchangers in the analytical chemistry of uranium, particularly regarding separation methods

    International Nuclear Information System (INIS)

    Schoening, R.

    1975-01-01

    The reaction of water-insoluble polyvinyl pyrrolidon with uranium VI was investigated and a determination method for uranium was worked out in which the polyvinyl pyrrolidon was used as specific exchanger. Good separations of uranium from numerous transition metal ions were achieved here. The application of this exchanger for a fast and simple elution and determination method was of particular importance. A possible sorption mechanism was suggested based on the capacity curve of uranium with polyvinyl pyrrolidon and nitrogen and chloride content at maximum load. The sorption occurs by coordination of the carbonyl oxygen of single pyrrolidon rings with the protons of the complex acides and uranium. This assumption is supported by IR investigations. The sorbability of other inorganic acids was also investigated and possible structures were formulated for the sorption mechanism. In addition to this, ion exchangers were prepared based on cellulose by converting cellulose powder with aziridine and tris-1-aziridinyl-phosphine oxide. A polyethylene imine cellulose of high capacity was obtained in the conversion of cellulose powder with aziridine. This exchanger absorbs cobalt III very strongly. The exchanger loaded with cobalt III was used to separate the uranium as cyanato complex. The exchanger obtained in converting chlorated cellulose with tris-1-aziridinyl phosphine oxide also absorbs uranium VI very strongly. Thus a separation method of high specifity and selectivity was developed. (orig.) [de

  19. A novel dietary restriction method for group-housed rats: weight gain and clinical chemistry characterization.

    Science.gov (United States)

    Kasanen, I H E; Inhilä, K J; Nevalainen, J I; Väisänen, S B; Mertanen, A M O; Mering, S M; Nevalainen, T O

    2009-04-01

    Laboratory rodents are usually fed ad libitum. Moderate dietary restriction decreases mortality and morbidity compared with ad libitum feeding. There are, however, problems in achieving dietary restriction. Traditional methods of restricted feeding may interfere with the diurnal rhythms of the animals and are not compatible with group-housing of rodents. We have invented a novel method, the diet board, for restricting the feed intake of laboratory rats. The use of the diet board moderately decreased weight gain of rats when compared with ad libitum-fed animals. The diet board retarded skeletal growth only minimally, whereas major differences were found in body fat depositions. Serum free fatty acid, triglyceride and cholesterol values were lower in diet-restricted rats, while the opposite was true for serum creatine kinase. There were no differences in total protein, albumin or alanine aminotransferase. Moreover, differences in interindividual variances in parameters were not detected between the groups; hence this study could not combine the diet board with reduction potential. The diet board provides mild to moderate dietary restriction for group-housed rats and is unlikely to interfere with the diurnal eating rhythm. The diet board can also be seen as a cage furniture item, dividing the open cage space and increasing the structural complexity of the environment. In conclusion, the diet board appears to possess refinement potential when compared with traditional methods of dietary restriction.

  20. The role and importance of ozone for atmospheric chemistry and methods for measuring its concentration

    Directory of Open Access Journals (Sweden)

    Marković Dragan M.

    2003-01-01

    Full Text Available Depending on where ozone resides, it can protect or harm life on Earth. The thin layer of ozone that surrounds Earth acts as a shield protecting the planet from irradiation by UV light. When it is close to the planet's surface, ozone is a powerful photochemical oxidant that damage, icons frescos, museum exhibits, rubber, plastic and all plant and animal life. Besides the basic properties of some methods for determining the ozone concentration in working and living conditions, this paper presents a detailed description of the electrochemical method. The basic properties of the electrochemical method are used in the construction of mobile equipment for determining the sum of oxidants in the atmosphere. The equipment was used for testing the determination of the ozone concentration in working rooms, where the concentration was at a high level and caused by UV radiation or electrostatic discharge. According to the obtained results, it can be concluded that this equipment for determining the ozone concentration in the atmosphere is very powerful and reproducible in measurements.

  1. Infrared Spectroscopy as a Preview of Coming Attractions: Teaching Chemistry with Instrumental Methods at Two-Year Colleges

    Science.gov (United States)

    Brown, David R.; Bushey, Michelle

    2010-01-01

    Two-year colleges (2YCs) provide a significant amount of chemical education to undergraduates in the United States. By design, the charge of the 2YCs is to provide coursework at the lower-division level. Nonetheless, general chemistry courses in 2YCs can be enhanced with content to prepare future chemistry majors for upper-division education. The…

  2. Note: A novel method for in situ loading of gases via x-ray induced chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Pravica, Michael; Bai, Ligang; Park, Changyong; Liu, Yu; Galley, Martin; Robinson, John; Bhattacharya, Neelanjan (UNLV); (CIW)

    2011-12-14

    We have developed and demonstrated a novel method to load oxygen in a sealed diamond anvil cell via the x-ray induced decomposition of potassium chlorate. By irradiating a pressurized sample of an oxidizer (KClO{sub 3}) with either monochromatic or white beam x-rays from the Advanced Photon Source at ambient temperature and variable pressure, we succeeded in creating a localized region of molecular oxygen surrounded by unreacted sample which was confirmed via Raman spectroscopy. We anticipate that this technique will be useful in loading even more challenging, difficult-to-load gases such as hydrogen and also to load multiple gases.

  3. Note: A novel method for in situ loading of gases via x-ray induced chemistry

    Science.gov (United States)

    Pravica, Michael; Bai, Ligang; Park, Changyong; Liu, Yu; Galley, Martin; Robinson, John; Bhattacharya, Neelanjan

    2011-10-01

    We have developed and demonstrated a novel method to load oxygen in a sealed diamond anvil cell via the x-ray induced decomposition of potassium chlorate. By irradiating a pressurized sample of an oxidizer (KClO3) with either monochromatic or white beam x-rays from the Advanced Photon Source at ambient temperature and variable pressure, we succeeded in creating a localized region of molecular oxygen surrounded by unreacted sample which was confirmed via Raman spectroscopy. We anticipate that this technique will be useful in loading even more challenging, difficult-to-load gases such as hydrogen and also to load multiple gases.

  4. Gold nanoparticle growth control - Implementing novel wet chemistry method on silicon substrate

    KAUST Repository

    Al-Ameer, Ammar

    2013-04-01

    Controlling particle size, shape, nucleation, and self-assembly on surfaces are some of the main challenges facing electronic device fabrication. In this work, growth of gold nanoparticles over a wide range of sizes was investigated by using a novel wet chemical method, where potassium iodide is used as the reducing solution and gold chloride as the metal precursor, on silicon substrates. Four parameters were studied: soaking time, solution temperature, concentration of the solution of gold chloride, and surface pre-treatment of the substrate. Synthesized nanoparticles were then characterized using scanning electron microscopy (SEM). The precise control of the location and order of the grown gold overlayer was achieved by using focused ion beam (FIB) patterning of a silicon surface, pre-treated with potassium iodide. By varying the soaking time and temperature, different particle sizes and shapes were obtained. Flat geometrical shapes and spherical shapes were observed. We believe, that the method described in this work is potentially a straightforward and efficient way to fabricate gold contacts for microelectronics. © 2013 IEEE.

  5. Heats of formation of phosphorus compounds determined by current methods of computational quantum chemistry

    Science.gov (United States)

    Haworth, Naomi L.; Bacskay, George B.

    2002-12-01

    The heats of formation of a range of phosphorus containing molecules (P2, P4, PH, PH2, PH3, P2H2, P2H4, PO, PO2, PO3, P2O, P2O2, HPO, HPOH, H2POH, H3PO, HOPO, and HOPO2) have been determined by high level quantum chemical calculations. The equilibrium geometries and vibrational frequencies were computed via density functional theory, utilizing the B3LYP/6-31G(2df,p) functional and basis set. Atomization energies were obtained by the application of ab initio coupled cluster theory with single and double excitations from (spin)-restricted Hartree-Fock reference states with perturbative correction for triples [CCSD(T)], in conjunction with cc-pVnZ basis sets (n=T, Q, 5) which include an extra d function on the phosphorus atoms and diffuse functions on the oxygens, as recommended by Bauschlicher [J. Phys. Chem. A 103, 11126 (1999)]. The valence correlated atomization energies were extrapolated to the complete basis limit and corrected for core-valence (CV) correlation and scalar relativistic effects, as well as for basis set superposition errors (BSSE) in the CV terms. This methodology is effectively the same as the one adopted by Bauschlicher in his study of PO, PO2, PO3, HPO, HOPO, and HOPO2. Consequently, for these molecules the results of this work closely match Bauschlicher's computed values. The theoretical heats of formation, whose accuracy is estimated as ranging from ±1.0 to ±2.5 kcal mol-1, are consistent with the available experimental data. The current set of theoretical data represent a convenient benchmark, against which the results of other computational procedures, such as G3, G3X, and G3X2, can be compared. Despite the fact that G3X2 [which is an approximation to the quadratic CI procedure QCISD(T,Full)/G3Xlarge] is a formally higher level theory than G3X, the heats of formation obtained by these two methods are found to be of comparable accuracy. Both reproduce the benchmark heats of formation on the average to within ±2 kcal mol-1 and, for these

  6. Note: Loading method of molecular fluorine using x-ray induced chemistry

    International Nuclear Information System (INIS)

    Pravica, Michael; Sneed, Daniel; White, Melanie; Wang, Yonggang

    2014-01-01

    We have successfully loaded molecular fluorine into a diamond anvil cell at high pressure using the synchrotron x-ray induced decomposition of perfluorohexane (C 6 F 14 ). “White” x-ray radiation from the Advanced Photon Source was used to initiate the chemical decomposition of C 6 F 14 , which resulted in the in situ production of F 2 as verified via Raman spectroscopy. Due to the toxic nature of fluorine, this method will offer significant advantages in the ability to easily load a relatively nontoxic and inert substance into a chamber (such as a diamond anvil cell) that, when sealed with other reactants and irradiate with hard x-rays (>7 keV), releases highly reactive and toxic fluorine into the sample/reaction chamber to enable novel chemical synthesis under isolated and/or extreme conditions

  7. Preparation of rock samples for measurement of the thermal neutron macroscopic absorption cross-section

    International Nuclear Information System (INIS)

    Czubek, J.A.; Burda, J.; Drozdowicz, K.; Igielski, A.; Kowalik, W.; Krynicka-Drozdowicz, E.; Woznicka, U.

    1986-03-01

    Preparation of rock samples for the measurement of the thermal neutron macroscopic absorption cross-section in small cylindrical two-region systems by a pulsed technique is presented. Requirements which should be fulfilled during the preparation of the samples due to physical assumptions of the method are given. A cylindrical vessel is filled with crushed rock and saturated with a medium strongly absorbing thermal neutrons. Water solutions of boric acid of well-known macroscopic absorption cross-section are used. Mass contributions of the components in the sample are specified. This is necessary for the calculation of the thermal neutron macroscopic absorption cross-section of the rock matrix. The conditions necessary for assuring the required accuracy of the measurement are given and the detailed procedure of preparation of the rock sample is described. (author)

  8. The chemistry of plutonium revealed

    International Nuclear Information System (INIS)

    Connick, R.E.

    1990-01-01

    In 1941 one goal of the Manhattan Project was to unravel the chemistry of the synthetic element plutonium as rapidly as possible. Important insights were obtained from tracer experiments, but the full complexity of plutonium chemistry was not revealed until macroscopic amounts (milligrams) became available. Because processes for separation from fission products were aqueous solution based, such solution chemistry was emphasized, particularly precipitation and oxidation-reduction behavior. The latter turned out to be unusually intricate when it was discovered that two more oxidation states existed in aqueous solution than had previously been suspected. Further, it was found that an equilibrium was rapidly established among the four aqueous oxidation states while at the same time any three were not in equilibrium. These and other observations made while doing a crash study of a previously unknown element will be reported

  9. Research on condensed matter and atomic physics using major experimental facilities and devices: Physics, chemistry, biology. Reports on results. Vol. 3. 4. Chemistry. 5. Biology. 6. Development of methods and instruments

    International Nuclear Information System (INIS)

    1993-01-01

    This report in three volumes substantiates the contents of the programme survey published in September 1989. The progress reports cover the following research areas: Vol. I, (1). Atomic and molecular physics - free atoms, molecules, macromolecules, clusters, matrix-isolated atoms and molecules. (2) Physics and chemistry of surfaces and interfaces - epitaxy, surface structure, adsorption, electrical, magnetic, and optical properties, thin films, synthetic layer structure. Vol. II, (3). Solid-state physics, and materials science -structural research, lattice dynamics, magnetic structure and dynamics, electronic states; load; spin and pulse density fluctuations; diffusion and internal motion, defects, unordered systems and liquids. Vol. III, (4). Chemistry - bonding and structure, kinetics and reaction mechanisms, polymer research, analysis and synthesis. (5). Biology, - structure and dynamics of biological macromolecules, membrane and cell biology. (6) Development of methods and instruments - neutron sources, synchrotron sources, special accelerators, research with interlinked systems and devices. (orig.) [de

  10. Cloud Macroscopic Organization: Order Emerging from Randomness

    Science.gov (United States)

    Yuan, Tianle

    2011-01-01

    Clouds play a central role in many aspects of the climate system and their forms and shapes are remarkably diverse. Appropriate representation of clouds in climate models is a major challenge because cloud processes span at least eight orders of magnitude in spatial scales. Here we show that there exists order in cloud size distribution of low-level clouds, and that it follows a power-law distribution with exponent gamma close to 2. gamma is insensitive to yearly variations in environmental conditions, but has regional variations and land-ocean contrasts. More importantly, we demonstrate this self-organizing behavior of clouds emerges naturally from a complex network model with simple, physical organizing principles: random clumping and merging. We also demonstrate symmetry between clear and cloudy skies in terms of macroscopic organization because of similar fundamental underlying organizing principles. The order in the apparently complex cloud-clear field thus has its root in random local interactions. Studying cloud organization with complex network models is an attractive new approach that has wide applications in climate science. We also propose a concept of cloud statistic mechanics approach. This approach is fully complementary to deterministic models, and the two approaches provide a powerful framework to meet the challenge of representing clouds in our climate models when working in tandem.

  11. Adiabatic process reversibility: microscopic and macroscopic views

    International Nuclear Information System (INIS)

    Anacleto, Joaquim; Pereira, Mario G

    2009-01-01

    The reversibility of adiabatic processes was recently addressed by two publications. In the first (Miranda 2008 Eur. J. Phys. 29 937-43), an equation was derived relating the initial and final volumes and temperatures for adiabatic expansions of an ideal gas, using a microscopic approach. In that relation the parameter r accounts for the process reversibility, ranging between 0 and 1, which corresponds to the free and reversible expansion, respectively. In the second (Anacleto and Pereira 2009 Eur. J. Phys. 30 177-83), the authors have shown that thermodynamics can effectively and efficiently be used to obtain the general law for adiabatic processes carried out by an ideal gas, including compressions, for which r≥1. The present work integrates and extends the aforementioned studies, providing thus further insights into the analysis of the adiabatic process. It is shown that Miranda's work is wholly valid for compressions. In addition, it is demonstrated that the adiabatic reversibility coefficient given in terms of the piston velocity and the root mean square velocity of the gas particles is equivalent to the macroscopic description, given just by the quotient between surroundings and system pressure values. (letters and comments)

  12. Theory of superfluidity macroscopic quantum waves

    International Nuclear Information System (INIS)

    Ventura, I.

    1978-10-01

    A new description of superfluidity is proposed, based upon the fact that Bogoliubov's theory of superfluidity exhibits some so far unsuspected macroscopic quantum waves (MQWs), which have a topological nature and travel within the fluid at subsonic velocities. To quantize the bounded quasi-particles the field theoretic version of the Bohr-Sommerfeld quantization rule, is employed and also resort to a variational computation. In an instantaneous configuration the MQWs cut the condensate into blocks of phase, providing, by analogy with ferromagnetism, a nice explanation of what could be the lambda-transition. A crude estimate of the critical temperature gives T sub(c) approximately equal to 2-4K. An attempt is made to understand Tisza's two-fluid model in terms of the MQWs, and we rise the conjecture that they play an important role in the motion of second. We present also a qualitative prediction concerning to the behavior of the 'phononroton' peak below 1.0K, and propose two experiments to look for MQWs [pt

  13. Investigation of dissipative forces near macroscopic media

    International Nuclear Information System (INIS)

    Becker, R.S.

    1982-12-01

    The interaction of classical charged particles with the fields they induce in macroscopic dielectric media is investigated. For 10- to 1000-eV electrons, the angular perturbation of the trajectory by the image potential for surface impact parameters of 50 to 100 A is shown to be of the order of 0.001 rads over a distance of 100 A. The energy loss incurred by low-energy particles due to collective excitations such as surface plasmons is shown to be observable with a transition probability of 0.01 to 0.001 (Becker, et al., 1981b). The dispersion of real surface plasmon modes in planar and cylindrical geometries is discussed and is derived for pinhole geometry described in terms of a single-sheeted hyperboloid of revolution. An experimental apparatus for the measurement of collective losses for medium-energy electrons translating close to a dielectric surface is described and discussed. Data showing such losses at electron energies of 500 to 900 eV in silver foils containing many small apertures are presented and shown to be in good agreement with classical stopping power calculations and quantum mechanical calculations carried out in the low-velocity limit. The data and calculations are compared and contrasted with earlier transmission and reflection measurements, and the course of further investigation is discussed

  14. The Proell Effect: A Macroscopic Maxwell's Demon

    Science.gov (United States)

    Rauen, Kenneth M.

    2011-12-01

    Maxwell's Demon is a legitimate challenge to the Second Law of Thermodynamics when the "demon" is executed via the Proell effect. Thermal energy transfer according to the Kinetic Theory of Heat and Statistical Mechanics that takes place over distances greater than the mean free path of a gas circumvents the microscopic randomness that leads to macroscopic irreversibility. No information is required to sort the particles as no sorting occurs; the entire volume of gas undergoes the same transition. The Proell effect achieves quasi-spontaneous thermal separation without sorting by the perturbation of a heterogeneous constant volume system with displacement and regeneration. The classical analysis of the constant volume process, such as found in the Stirling Cycle, is incomplete and therefore incorrect. There are extra energy flows that classical thermo does not recognize. When a working fluid is displaced across a regenerator with a temperature gradient in a constant volume system, complimentary compression and expansion work takes place that transfers energy between the regenerator and the bulk gas volumes of the hot and cold sides of the constant volume system. Heat capacity at constant pressure applies instead of heat capacity at constant volume. The resultant increase in calculated, recyclable energy allows the Carnot Limit to be exceeded in certain cycles. Super-Carnot heat engines and heat pumps have been designed and a US patent has been awarded.

  15. Chemistry Notes

    Science.gov (United States)

    School Science Review, 1976

    1976-01-01

    Described are eight chemistry experiments and demonstrations applicable to introductory chemistry courses. Activities include: measure of lattice enthalpy, Le Chatelier's principle, decarboxylation of soap, use of pocket calculators in pH measurement, and making nylon. (SL)

  16. Chemistry Dashboard

    Science.gov (United States)

    The Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The Chemistry Dashboard provides access to a variety of information on over 700,000 chemicals currently in use.

  17. Analytical Chemistry Laboratory (ACL) procedure compendium. Volume 3, Inorganic instrumental methods

    Energy Technology Data Exchange (ETDEWEB)

    1993-08-01

    The methods cover: C in solutions, F (electrode), elements by atomic emission spectrometry, inorganic anions by ion chromatography, Hg in water/solids/sludges, As, Se, Bi, Pb, data calculations for SST (single shell tank?) samples, Sb, Tl, Ag, Pu, O/M ratio, ignition weight loss, pH value, ammonia (N), Cr(VI), alkalinity, U, C sepn. from soil/sediment/sludge, Pu purif., total N, water, C and S, surface Cl/F, leachable Cl/F, outgassing of Ge detector dewars, gas mixing, gas isotopic analysis, XRF of metals/alloys/compounds, H in Zircaloy, H/O in metals, inpurity extraction, reduced/total Fe in glass, free acid in U/Pu solns, density of solns, Kr/Xe isotopes in FFTF cover gas, H by combustion, MS of Li and Cs isotopes, MS of lanthanide isotopes, GC operation, total Na on filters, XRF spectroscopy QC, multichannel analyzer operation, total cyanide in water/solid/sludge, free cyanide in water/leachate, hydrazine conc., ICP-MS, {sup 99}Tc, U conc./isotopes, microprobe analysis of solids, gas analysis, total cyanide, H/N{sub 2}O in air, and pH in soil.

  18. Classical behaviour of macroscopic bodies and quantum measurements

    International Nuclear Information System (INIS)

    Ghirardi, G.; Rimini, A.; Weber, T.

    1986-01-01

    This report describes a recent attempt of giving a consistent and unified description of microscopic and macroscopic phenomena. The model presented in this paper exhibits the nice features of leaving unaltered the quantum description of microsystems and of accounting for the classical behaviour of the macroscopic objects when their dynamical evolution is consistently deduced from the dynamics of their elementary constituents

  19. Macroscopic quantum tunnelling in a current biased Josephson junction

    International Nuclear Information System (INIS)

    Martinis, J.M.; Devoret, M.H.; Clarke, J.; Urbina, C.

    1984-11-01

    We discuss in this work an attempt to answer experimentally the question: do macroscopic variables obey quantum mechanics. More precisely, this experiment deals with the question of quantum-mechanical tunnelling of a macroscopic variable, a subject related to the famous Schrodinger's cat problem in the theory of measurement

  20. Combinatorial chemistry

    DEFF Research Database (Denmark)

    Nielsen, John

    1994-01-01

    An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds.......An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds....

  1. Aquatic Chemistry

    International Nuclear Information System (INIS)

    Kim, Dong Yeun; Kim, Oh Sik; Kim, Chang Guk; Park, Cheong Gil; Lee, Gwi Hyeon; Lee, Cheol Hui

    1987-07-01

    This book deals aquatic chemistry, which treats water and environment, chemical kinetics, chemical balance like dynamical characteristic, and thermodynamics, acid-base chemistry such as summary, definition, kinetics, and PH design for mixture of acid-base chemistry, complex chemistry with definition, and kinetics, precipitation and dissolution on summary, kinetics of precipitation and dissolution, and balance design oxidation and resolution with summary, balance of oxidation and resolution.

  2. Acidic deposition: State of science and technology. Report 14. Methods for projecting future changes in surface water acid-base chemistry. Final report

    International Nuclear Information System (INIS)

    Thornton, K.W.; Marmorek, D.; Ryan, P.F.; Heltcher, K.; Robinson, D.

    1990-09-01

    The objectives of the report are to: critically evaluate methods for projecting future effects of acidic deposition on surface water acid-base chemistry; review and evaluate techniques and procedures for analyzing projection uncertainty; review procedures for estimating regional lake and stream population attributes; review the U.S. Environmental Protection Agency (EPA) Direct/Delayed Response Project (DDRP) methodology for projecting the effects of acidic deposition on future changes in surface water acid-base chemistry; and present the models, uncertainty estimators, population estimators, and proposed approach selected to project the effects of acidic deposition on future changes in surface water acid-base chemistry in the NAPAP 1990 Integrated Assessment and discuss the selection rationale

  3. Collective motion of macroscopic spheres floating on capillary ripples: Dynamic heterogeneity and dynamic criticality

    NARCIS (Netherlands)

    Sanli, Ceyda; Saitoh, K.; Luding, Stefan; van der Meer, Roger M.

    2014-01-01

    When a densely packed monolayer of macroscopic spheres floats on chaotic capillary Faraday waves, a coexistence of large scale convective motion and caging dynamics typical for glassy systems is observed. We subtract the convective mean flow using a coarse graining (homogenization) method and reveal

  4. A new green chemistry method based on plant extracts to synthesize gold nanoparticles

    Science.gov (United States)

    Montes Castillo, Milka Odemariz

    Extraordinary chemical and physical properties exhibited by nanomaterials, as compared to their bulk counterparts, have made the area of nanotechnology a growing realm in the past three decades. It is the nanoscale size (from 1 to 100 nm) and the morphologies of nanomaterials that provide several properties and applications not possible for the same material in the bulk. Magnetic and optical properties, as well as surface reactivity are highly dependent on the size and morphology of the nanomaterial. Diverse nanomaterials are being widely used in molecular diagnostics as well as in medicine, electronic and optical devices. Among the most studied nanomaterials, gold nanoparticles are of special interest due to their multifunctional capabilities. For instance, spherical gold nanoparticles measuring 15-20 nm in diameter have been studied due to their insulin binding properties. Also, thiol functionalized gold nanoparticles between 5 and 30 nm are used in the detection of DNA. Thus, harnessing the shape and size of gold nanoparticles plays an important role in science and technology. The synthesis of gold nanoparticles via the reduction of gold salts, using citrate or other reducing agents, has been widely studied. In recent years, algae, fungi, bacteria, and living plants have been used to reduce trivalent gold (Au3+) to its zero oxidation state (Au 0) forming gold nanoparticles of different sizes and shapes. In addition, plant biomasses have also been studied for their gold-reducing power and nanoparticle formation. Although there is information about the synthesis of the gold nanoparticles by biologically based materials; to our knowledge, the study of the use of alfalfa extracts has not been reported. This innovation represents a significant improvement; that is an environmentally friendly method that does not use toxic chemicals. Also, the problem of extracting the formed gold nanoparticles from biomaterials is addressed in this research but still remains to be

  5. Development of combinatorial chemistry methods for coatings: high-throughput adhesion evaluation and scale-up of combinatorial leads.

    Science.gov (United States)

    Potyrailo, Radislav A; Chisholm, Bret J; Morris, William G; Cawse, James N; Flanagan, William P; Hassib, Lamyaa; Molaison, Chris A; Ezbiansky, Karin; Medford, George; Reitz, Hariklia

    2003-01-01

    Coupling of combinatorial chemistry methods with high-throughput (HT) performance testing and measurements of resulting properties has provided a powerful set of tools for the 10-fold accelerated discovery of new high-performance coating materials for automotive applications. Our approach replaces labor-intensive steps with automated systems for evaluation of adhesion of 8 x 6 arrays of coating elements that are discretely deposited on a single 9 x 12 cm plastic substrate. Performance of coatings is evaluated with respect to their resistance to adhesion loss, because this parameter is one of the primary considerations in end-use automotive applications. Our HT adhesion evaluation provides previously unavailable capabilities of high speed and reproducibility of testing by using a robotic automation, an expanded range of types of tested coatings by using the coating tagging strategy, and an improved quantitation by using high signal-to-noise automatic imaging. Upon testing, the coatings undergo changes that are impossible to quantitatively predict using existing knowledge. Using our HT methodology, we have developed several coatings leads. These HT screening results for the best coating compositions have been validated on the traditional scales of coating formulation and adhesion loss testing. These validation results have confirmed the superb performance of combinatorially developed coatings over conventional coatings on the traditional scale.

  6. Crevice corrosion of biomedical alloys: a novel method of assessing the effects of bone cement and its chemistry.

    Science.gov (United States)

    Bryant, Michael; Hu, Xinming; Farrar, Richard; Brummitt, Ken; Freeman, Robert; Neville, Anne

    2013-07-01

    In this study, five commercially available poly(methyl methacrylate) PMMA bone cements were tested to investigate the effects of antibiotics on the severity of crevice corrosion. Bone cements with varying chemistry were also tested. A test method was developed in part reference to ASTM F746-04. Cylindrical specimens were fitted with a bone cement tapered collar, creating consistent crevice conditions. Crevice corrosion was then studied using potentiodynamic polarization techniques in 0.9% NaCl solution (pH7.4) at 37°C. Surface analyses using a light microscope and scanning electron microscopy were also conducted to investigate the surface morphology after accelerated electrochemical testing. Initial testing of commercially available bone cements indicated that different PMMA bone cements can affect the initiation and propagation mechanism of crevice corrosion. Further studies, utilising electrochemical and mass spectroscopy techniques, have identified that the addition of radiopaque agent and antibiotics affect the initiation mechanisms of 316L stainless steel, whilst significantly increasing the extent of propagation in CoCrMo alloys. Copyright © 2013 Wiley Periodicals, Inc.

  7. Research and Teaching: Computational Methods in General Chemistry--Perceptions of Programming, Prior Experience, and Student Outcomes

    Science.gov (United States)

    Wheeler, Lindsay B.; Chiu, Jennie L.; Grisham, Charles M.

    2016-01-01

    This article explores how integrating computational tools into a general chemistry laboratory course can influence student perceptions of programming and investigates relationships among student perceptions, prior experience, and student outcomes.

  8. Forensic Chemistry

    Science.gov (United States)

    Bell, Suzanne

    2009-07-01

    Forensic chemistry is unique among chemical sciences in that its research, practice, and presentation must meet the needs of both the scientific and the legal communities. As such, forensic chemistry research is applied and derivative by nature and design, and it emphasizes metrology (the science of measurement) and validation. Forensic chemistry has moved away from its analytical roots and is incorporating a broader spectrum of chemical sciences. Existing forensic practices are being revisited as the purview of forensic chemistry extends outward from drug analysis and toxicology into such diverse areas as combustion chemistry, materials science, and pattern evidence.

  9. Towards a theory of macroscopic gravity

    International Nuclear Information System (INIS)

    Zalaletdinov, R.M.

    1993-01-01

    By averaging out Cartan's structure equations for a four-dimensional Riemannian space over space regions, the structure equations for the averaged space have been derived with the procedure being valid on an arbitrary Riemannian space. The averaged space is characterized by a metric, Riemannian and non-Riemannian curvature 2-forms, and correlation 2-, 3- and 4-forms, an affine deformation 1-form being due to the non-metricity of one of two connection 1-forms. Using the procedure for the space-time averaging of the Einstein equations produces the averaged ones with the terms of geometric correction by the correlation tensors. The equations of motion for averaged energy momentum, obtained by averaging out the coritracted Bianchi identifies, also include such terms. Considering the gravitational induction tensor to be the Riemannian curvature tensor (the non-Riemannian one is then the field tensor), a theorem is proved which relates the algebraic structure of the averaged microscopic metric to that of the induction tensor. It is shown that the averaged Einstein equations can be put in the form of the Einstein equations with the conserved macroscopic energy-momentum tensor of a definite structure including the correlation functions. By using the high-frequency approximation of Isaacson with second-order correction to the microscopic metric, the self-consistency and compatibility of the equations and relations obtained are shown. Macrovacuum turns out to be Ricci non-flat, the macrovacuum source being defined in terms of the correlation functions. In the high-frequency limit the equations are shown to become Isaacson's ones with the macrovacuum source becoming Isaacson's stress tensor for gravitational waves. 17 refs

  10. Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.

    Science.gov (United States)

    Kovalenko, Andriy; Gusarov, Sergey

    2018-01-31

    In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science. Multiscale methods framework yields dramatically improved accuracy, efficiency, and applicability by coupling models and methods on different scales. This field benefits many areas of research and applications by providing fundamental understanding and predictions. It could also play a particular role in commercialization by guiding new developments and by allowing quick evaluation of prospective research projects. We employ molecular theory of solvation which allows us to accurately introduce the effect of the environment on complex nano-, macro-, and biomolecular systems. The uniqueness of this method is that it can be naturally coupled with the whole range of computational chemistry approaches, including QM, MM, and coarse graining.

  11. Chemistry of the direct acid leach, calsinter, and pressure digestion-acid leach methods for the recovery of alumina from fly ash

    Energy Technology Data Exchange (ETDEWEB)

    Kelmers, A.D.; Canon, R.M.; Egan, B.Z.; Felker, L.K.; Gilliam, T.M.; Jones, G.; Owen, G.D.; Seeley, F.G.; Watson, J.S.

    1982-08-01

    The chemistry of three methods for the recovery of alumina from fly ash is reviewed. Fly ashes are characterized with respect to both physical and chemical properties, and differences in ashes derived from eastern and western coals are identified. Aluminum solubilization from fly ashes is explained in terms of the solid phases present, which are related to the basic element content of the ash. The methods used yield high aluminum solubilization from both eastern and western fly ashes. (9 refs.)

  12. Analytical Chemistry as Methodology in Modern Pure and Applied Chemistry

    OpenAIRE

    Honjo, Takaharu

    2001-01-01

    Analytical chemistry is an indispensable methodology in pure and applied chemistry, which is often compared to a foundation stone of architecture. In the home page of jsac, it is said that analytical chemistry is a learning of basic science, which treats the development of method in order to get usefull chemical information of materials by means of detection, separation, and characterization. Analytical chemistry has recently developed into analytical sciences, which treats not only analysis ...

  13. On the comparison of numerical methods for the integration of kinetic equations in atmospheric chemistry and transport models

    Science.gov (United States)

    Saylor, Rick D.; Ford, Gregory D.

    The integration of systems of ordinary differential equations (ODEs) that arise in atmospheric photochemistry is of significant concern to tropospheric and stratospheric chemistry modelers. As a consequence of the stiff nature of these ODE systems, their solution requires a large fraction of the total computational effort in three-dimensional chemical model simulations. Several integration techniques have been proposed and utilized over the years in an attempt to provide computationally efficient, yet accurate, solutions to chemical kinetics ODES. In this work, we present a comparison of some of these techniques and argue that valid comparisons of ODE solvers must take into account the trade-off between solution accuracy and computational efficiency. Misleading comparison results can be obtained by neglecting the fact that any ODE solution method can be made faster or slower by manipulation of the appropriate error tolerances or time steps. Comparisons among ODE solution techniques should therefore attempt to identify which technique can provide the most accurate solution with the least computational effort over the entire range of behavior of each technique. We present here a procedure by which ODE solver comparisons can achieve this goal. Using this methodology, we compare a variety of integration techniques, including methods proposed by Hesstvedt et al. (1978, Int. J. Chem. Kinet.10, 971-994), Gong and Cho (1993, Atmospheric Environment27A, 2147-2160), Young and Boris (1977, J. phys. Chem.81, 2424-2427) and Hindmarsh (1983, In Scientific Computing (edited by Stepleman R. S. et al.), pp. 55-64. North-Holland, Amsterdam). We find that Gear-type solvers such as the Livermore Solver for ordinary differential equations (LSODE) and the sparse-matrix version of LSODE (LSODES) provide the most accurate solution of our test problems with the least computational effort.

  14. Thermal activation and macroscopic quantum tunneling in a DC SQUID

    International Nuclear Information System (INIS)

    Sharifi, F.; Gavilano, J.L.; VanHarlingen, D.J.

    1989-01-01

    The authors report measurements of the transition rate from metastable minima in the two-dimensional 1 of a dc SQUID as a function of applied flux temperature. The authors observe a crossover from energy-activated escape to macroscopic quantum tunneling at a critical temperature. The macroscopic quantum tunneling rate is substantially reduced by damping, and also broadens the crossover region. Most interestingly, the authors observe thermal rates that are suppressed from those predicted by the two-dimensional thermal activation model. The authors discuss possible explanations for this based on the interaction of the macroscopic degree of freedom in the device and energy level effects

  15. Radionuclides in analytical chemistry

    International Nuclear Information System (INIS)

    Tousset, J.

    1984-01-01

    Applications of radionuclides in analytical chemistry are reviewed in this article: tracers, radioactive sources and activation analysis. Examples are given in all these fields and it is concluded that these methods should be used more widely [fr

  16. Computational quantum chemistry website

    International Nuclear Information System (INIS)

    1997-01-01

    This report contains the contents of a web page related to research on the development of quantum chemistry methods for computational thermochemistry and the application of quantum chemistry methods to problems in material chemistry and chemical sciences. Research programs highlighted include: Gaussian-2 theory; Density functional theory; Molecular sieve materials; Diamond thin-film growth from buckyball precursors; Electronic structure calculations on lithium polymer electrolytes; Long-distance electronic coupling in donor/acceptor molecules; and Computational studies of NOx reactions in radioactive waste storage

  17. Using an innovative combination of quality-by-design and green analytical chemistry approaches for the development of a stability indicating UHPLC method in pharmaceutical products.

    Science.gov (United States)

    Boussès, Christine; Ferey, Ludivine; Vedrines, Elodie; Gaudin, Karen

    2015-11-10

    An innovative combination of green chemistry and quality by design (QbD) approach is presented through the development of an UHPLC method for the analysis of the main degradation products of dextromethorphan hydrobromide. QbD strategy was integrated to the field of green analytical chemistry to improve method understanding while assuring quality and minimizing environmental impacts, and analyst exposure. This analytical method was thoroughly evaluated by applying risk assessment and multivariate analysis tools. After a scouting phase aimed at selecting a suitable stationary phase and an organic solvent in accordance with green chemistry principles, quality risk assessment tools were applied to determine the critical process parameters (CPPs). The effects of the CPPs on critical quality attributes (CQAs), i.e., resolutions, efficiencies, and solvent consumption were further evaluated by means of a screening design. A response surface methodology was then carried out to model CQAs as function of the selected CPPs and the optimal separation conditions were determined through a desirability analysis. Resulting contour plots enabled to establish the design space (DS) (method operable design region) where all CQAs fulfilled the requirements. An experimental validation of the DS proved that quality within the DS was guaranteed; therefore no more robustness study was required before the validation. Finally, this UHPLC method was validated using the concept of total error and was used to analyze a pharmaceutical drug product. Copyright © 2015 Elsevier B.V. All rights reserved.

  18. Fundamentals of quantum chemistry

    CERN Document Server

    House, J E

    2004-01-01

    An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure, spectroscopy, alpha decay, tunneling, and superconductivity. New edition includes sections on perturbation theory, orbital symmetry of diatomic molecules, the Huckel MO method and Woodward/Hoffman rules as well as a new chapter on SCF and Hartree-Fock methods. * This revised text clearly presents basic q

  19. Preparation of β-Li{sub 2}TiO{sub 3} pebbles by a modified indirect wet chemistry method

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Cheng-Long, E-mail: johnyucl@aliyun.com [School of Materials Science and Engineering, Shaanxi University of Science & Technology, Xi’an 710021 (China); Research Laboratory of Hydrothermal Chemistry, Faculty of Science, The Kochi University, Kochi 780-8520 (Japan); Wang, Fei; Zhang, Ai-Lin; Gao, Dan-Peng; Cao, Shu-Yao [School of Materials Science and Engineering, Shaanxi University of Science & Technology, Xi’an 710021 (China); Guo, Ying-Yan [College of Resources and Environment, Shaanxi University of Science & Technology, Xi’an 710021 (China); Hui, Huai-Bin [School of Materials Science and Engineering, Shaanxi University of Science & Technology, Xi’an 710021 (China); Technology Research Institute, Technical Center at Dongfeng Commercial Vehicle Company Limited, Wuhan 430056 (China); Hao, Xin [School of Management, Shaanxi University of Science & Technology, Xi’an 710021 (China); Wang, Dao-Yi [School of Materials Science and Engineering, Shaanxi University of Science & Technology, Xi’an 710021 (China); Yanagisawa, Kazumichi [Research Laboratory of Hydrothermal Chemistry, Faculty of Science, The Kochi University, Kochi 780-8520 (Japan)

    2015-12-15

    Graphical abstract: β-Li{sub 2}TiO{sub 3} pebbles with about 1.56 mm in diameter, a better sphericity of 1.02 and relative sintered density of 95.8%T.D. are successfully fabricated when sintered at 1100 °C for 6 h in ambient conditions. - Highlights: • β-Li{sub 2}TiO{sub 3} powders via hydrothermal method are used as raw materials. • A mixture of the acetone and carbon tetrachloride bath is used. • The wet gel pebbles can be fabricated at room temperature. - Abstract: β-Li{sub 2}TiO{sub 3} pebbles were fabricated by a modified indirect wet chemistry method. The first feature lies in that β-Li{sub 2}TiO{sub 3} powders via hydrothermal method were used as raw materials. The second one lies in that a mixture of the acetone and carbon tetrachloride was used for formation and aging of the pebbles at room temperature. The phase identification of the β-Li{sub 2}TiO{sub 3} sintered pebbles was conducted by the X-ray Diffraction analysis. The morphology of the sintered β-Li{sub 2}TiO{sub 3} pebbles was observed by Field Emission Scanning Electron Microscope. The experimental results show that the β-Li{sub 2}TiO{sub 3} pebbles with about 1.56 mm in diameter, a better sphericity of 1.02 and relative sintered density of 95.8%T.D. are successfully fabricated when sintered at 1100 °C for 6 h in ambient conditions. The grains in the pebbles are polyhedral brick-shaped, and homogeneous in size distribution. The morphology evolution and relative density of the β-Li{sub 2}TiO{sub 3} pebbles are governed by the sintering temperature, between 1050 °C and 1150 °C. More homogeneous in grain size, less porosity, and higher densification of the β-Li{sub 2}TiO{sub 3} pebbles can be obtained at 1100 °C.

  20. Organic chemistry

    International Nuclear Information System (INIS)

    2003-08-01

    This book with sixteen chapter explains organic chemistry on linkage isomerism such as alkane, cycloalkane, alkene, aromatic compounds, stereo selective isomerization, aromatic compounds, stereo selective isomerization, organic compounds, stereo selective isomerization, organic halogen compound, alcohol, ether, aldehyde and ketone, carboxylic acid, dicarboxylic acid, fat and detergent, amino, carbohydrate, amino acid and protein, nucleotide and nucleic acid and spectroscopy, a polymer and medical chemistry. Each chapter has introduction structure and characteristic and using of organic chemistry.

  1. Radiation chemistry

    Energy Technology Data Exchange (ETDEWEB)

    None

    1973-07-01

    Research progress is reported on radiation chemistry of heavy elements that includes the following topics: radiation chemistry of plutonium in nitric acid solutions (spectrophotometric analysis and gamma radiolysis of Pu(IV) and Pu(VI) in nitric acid solution); EPR studies of intermediates formed in radiolytic reactions with aqueous medium; two-phase radiolysis and its effect on the distribution coefficient of plutonium; and radiation chemistry of nitric acid. (DHM)

  2. Many Body Methods from Chemistry to Physics: Novel Computational Techniques for Materials-Specific Modelling: A Computational Materials Science and Chemistry Network

    Energy Technology Data Exchange (ETDEWEB)

    Millis, Andrew [Columbia Univ., New York, NY (United States). Dept. of Physics

    2016-11-17

    Understanding the behavior of interacting electrons in molecules and solids so that one can predict new superconductors, catalysts, light harvesters, energy and battery materials and optimize existing ones is the ``quantum many-body problem’’. This is one of the scientific grand challenges of the 21st century. A complete solution to the problem has been proven to be exponentially hard, meaning that straightforward numerical approaches fail. New insights and new methods are needed to provide accurate yet feasible approximate solutions. This CMSCN project brought together chemists and physicists to combine insights from the two disciplines to develop innovative new approaches. Outcomes included the Density Matrix Embedding method, a new, computationally inexpensive and extremely accurate approach that may enable first principles treatment of superconducting and magnetic properties of strongly correlated materials, new techniques for existing methods including an Adaptively Truncated Hilbert Space approach that will vastly expand the capabilities of the dynamical mean field method, a self-energy embedding theory and a new memory-function based approach to the calculations of the behavior of driven systems. The methods developed under this project are now being applied to improve our understanding of superconductivity, to calculate novel topological properties of materials and to characterize and improve the properties of nanoscale devices.

  3. Technetium chemistry

    International Nuclear Information System (INIS)

    Burns, C.; Bryan, J.; Cotton, F.; Ott, K.; Kubas, G.; Haefner, S.; Barrera, J.; Hall, K.; Burrell, A.

    1996-01-01

    Technetium chemistry is a young and developing field. Despite the limited knowledge of its chemistry, technetium is the workhorse for nuclear medicine. Technetium is also a significant environmental concern because it is formed as a byproduct of nuclear weapons production and fission-power generators. Development of new technetium radio-pharmaceuticals and effective environmental control depends strongly upon knowledge of basic technetium chemistry. The authors performed research into the basic coordination and organometallic chemistry of technetium and used this knowledge to address nuclear medicine and environmental applications. This is the final report of a three-year Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL)

  4. Chemistry Technology

    Data.gov (United States)

    Federal Laboratory Consortium — Chemistry technology experts at NCATS engage in a variety of innovative translational research activities, including:Design of bioactive small molecules.Development...

  5. Measurement-Induced Macroscopic Superposition States in Cavity Optomechanics

    DEFF Research Database (Denmark)

    Hoff, Ulrich Busk; Kollath-Bönig, Johann; Neergaard-Nielsen, Jonas Schou

    2016-01-01

    A novel protocol for generating quantum superpositions of macroscopically distinct states of a bulk mechanical oscillator is proposed, compatible with existing optomechanical devices operating in the bad-cavity limit. By combining a pulsed optomechanical quantum nondemolition (QND) interaction...

  6. Thermodynamical properties and thermoelastic coupling of complex macroscopic structure

    International Nuclear Information System (INIS)

    Fabbri, M.; Sacripanti, A.

    1996-11-01

    Gross qualitative/quantitative analysis about thermodynamical properties and thermoelastic coupling (or elastocaloric effect) of complex macroscopic structure (running shoes) is performed by infrared camera. The experimental results showed the achievability of a n industrial research project

  7. Single-Phase Bundle Flows Including Macroscopic Turbulence Model

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Seung Jun; Yoon, Han Young [KAERI, Daejeon (Korea, Republic of); Yoon, Seok Jong; Cho, Hyoung Kyu [Seoul National University, Seoul (Korea, Republic of)

    2016-05-15

    To deal with various thermal hydraulic phenomena due to rapid change of fluid properties when an accident happens, securing mechanistic approaches as much as possible may reduce the uncertainty arising from improper applications of the experimental models. In this study, the turbulence mixing model, which is well defined in the subchannel analysis code such as VIPRE, COBRA, and MATRA by experiments, is replaced by a macroscopic k-e turbulence model, which represents the aspect of mathematical derivation. The performance of CUPID with macroscopic turbulence model is validated against several bundle experiments: CNEN 4x4 and PNL 7x7 rod bundle tests. In this study, the macroscopic k-e model has been validated for the application to subchannel analysis. It has been implemented in the CUPID code and validated against CNEN 4x4 and PNL 7x7 rod bundle tests. The results showed that the macroscopic k-e turbulence model can estimate the experiments properly.

  8. Dynamical fusion thresholds in macroscopic and microscopic theories

    International Nuclear Information System (INIS)

    Davies, K.T.R.; Sierk, A.J.; Nix, J.R.

    1983-01-01

    Macroscopic and microscopic results demonstrating the existence of dynamical fusion thresholds are presented. For macroscopic theories, it is shown that the extra-push dynamics is sensitive to some details of the models used, e.g. the shape parametrization and the type of viscosity. The dependence of the effect upon the charge and angular momentum of the system is also studied. Calculated macroscopic results for mass-symmetric systems are compared to experimental mass-asymmetric results by use of a tentative scaling procedure, which takes into account both the entrance-channel and the saddle-point regions of configuration space. Two types of dynamical fusion thresholds occur in TDHF studies: (1) the microscopic analogue of the macroscopic extra push threshold, and (2) the relatively high energy at which the TDHF angular momentum window opens. Both of these microscopic thresholds are found to be very sensitive to the choice of the effective two-body interaction

  9. Effects of Implementing a Hybrid Wet Lab and Online Module Lab Curriculum into a General Chemistry Course: Impacts on Student Performance and Engagement with the Chemistry Triplet

    Science.gov (United States)

    Irby, Stefan M.; Borda, Emily J.; Haupt, Justin

    2018-01-01

    Here, we describe the implementation a hybrid general chemistry teaching laboratory curriculum that replaces a portion of a course's traditional "wet lab" experiences with online virtual lab modules. These modules intentionally utilize representations on all three levels of the chemistry triplet-macroscopic, submicroscopic, and symbolic.…

  10. The use of multi representative learning materials: definitive, macroscopic, microscopic, symbolic, and practice in analyzing students’ concept understanding

    Science.gov (United States)

    Susilaningsih, E.; Wulandari, C.; Supartono; Kasmui; Alighiri, D.

    2018-03-01

    This research aims to compose learning material which contains definitive macroscopic, microscopic and symbolic to analyze students’ conceptual understanding in acid-base learning materials. This research was conducted in eleven grade, natural science class, senior high school 1 (SMAN 1) Karangtengah, Demak province, Indonesia as the low level of students’ conceptual understanding and the high level of students’ misconception. The data collecting technique is by test to assess the cognitive aspect, questionnaire to assess students’ responses to multi representative learning materials (definitive, macroscopic, microscopic, symbolic), and observation to assess students’ macroscopic aspects. Three validators validate the multi-representative learning materials (definitive, macroscopic, microscopic, symbolic). The results of the research show that the multi-representative learning materials (definitive, macroscopic, microscopes, symbolic) being used is valid in the average score 62 of 75. The data is analyzed using the descriptive qualitative method. The results of the research show that 72.934 % students understand, 7.977 % less understand, 8.831 % do not understand, and 10.256 % misconception. In comparison, the second experiment class shows 54.970 % students understand, 5.263% less understand, 11.988 % do not understand, 27.777 % misconception. In conclusion, the application of multi representative learning materials (definitive, macroscopic, microscopic, symbolic) can be used to analyze the students’ understanding of acid-base materials.

  11. Synthesis of a drug-like focused library of trisubstituted pyrrolidines using integrated flow chemistry and batch methods.

    Science.gov (United States)

    Baumann, Marcus; Baxendale, Ian R; Kuratli, Christoph; Ley, Steven V; Martin, Rainer E; Schneider, Josef

    2011-07-11

    A combination of flow and batch chemistries has been successfully applied to the assembly of a series of trisubstituted drug-like pyrrolidines. This study demonstrates the efficient preparation of a focused library of these pharmaceutically important structures using microreactor technologies, as well as classical parallel synthesis techniques, and thus exemplifies the impact of integrating innovative enabling tools within the drug discovery process.

  12. A Novel Qualitative Method to Improve Access, Elicitation, and Sample Diversification for Enhanced Transferability Applied to Studying Chemistry Outreach

    Science.gov (United States)

    Pratt, Justin M.; Yezierski, Ellen J.

    2018-01-01

    Conducting qualitative research in any discipline warrants two actions: accessing participants and eliciting their ideas. In chemistry education research (CER), survey techniques have been used to increase access to participants and diversify samples. Interview tasks (such as card sorting, using demonstrations, and using simulations) have been…

  13. Mesoscopic and Macroscopic Optoacoustic Imaging of Cancer

    NARCIS (Netherlands)

    Taruttis, Adrian; van Dam, Gooitzen M.; Ntziachristos, Vasilis

    2015-01-01

    Optoacoustic imaging combines the rich contrast of optical methods with the resolution of ultrasound imaging. It can therefore deliver optical visualization of cancer far deeper in tissue than optical microscopy and other conventional optical imaging methods. Technological progress and novel

  14. USE OF POWERPOINT POSSIBILITIES IN IMPLEMENTATION OF PROJECT METHOD INTO THE LEARNING PROCESS WHILE STUDYING CHEMISTRY IN PROFESSION-ORIENTED SCHOOL

    Directory of Open Access Journals (Sweden)

    Maria D. Tukalo

    2011-02-01

    Full Text Available The article reveals the importance of the opportunities and prospects for the introduction of PowerPoint project method in chemistry lessons in profession-oriented school, which is a prerequisite in the search for innovative, effective and optimal computer-oriented teaching methods and forms for the establishment of conditions for the development of creative potential of students based on competences through the organization individual, creative and research activities in the educational system of modern technology. It enables to design the educational process, use of generalized methods of training for providing training and guaranteed results.

  15. Current organic chemistry

    National Research Council Canada - National Science Library

    1997-01-01

    Provides in depth reviews on current progress in the fields of asymmetric synthesis, organometallic chemistry, bioorganic chemistry, heterocyclic chemistry, natural product chemistry, and analytical...

  16. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 1 covers papers on the advances of gas phase ion chemistry. The book discusses the advances in flow tubes and the measurement of ion-molecule rate coefficients and product distributions; the ion chemistry of the earth's atmosphere; and the classical ion-molecule collision theory. The text also describes statistical methods in reaction dynamics; the state selection by photoion-photoelectron coincidence; and the effects of temperature and pressure in the kinetics of ion-molecule reactions. The energy distribution in the unimolecular decomposition of ions, as well

  17. Spatially Resolved Artificial Chemistry

    DEFF Research Database (Denmark)

    Fellermann, Harold

    2009-01-01

    Although spatial structures can play a crucial role in chemical systems and can drastically alter the outcome of reactions, the traditional framework of artificial chemistry is a well-stirred tank reactor with no spatial representation in mind. Advanced method development in physical chemistry has...... made a class of models accessible to the realms of artificial chemistry that represent reacting molecules in a coarse-grained fashion in continuous space. This chapter introduces the mathematical models of Brownian dynamics (BD) and dissipative particle dynamics (DPD) for molecular motion and reaction...

  18. Spatially Resolved Artificial Chemistry

    DEFF Research Database (Denmark)

    Fellermann, Harold

    2009-01-01

    made a class of models accessible to the realms of artificial chemistry that represent reacting molecules in a coarse-grained fashion in continuous space. This chapter introduces the mathematical models of Brownian dynamics (BD) and dissipative particle dynamics (DPD) for molecular motion and reaction......Although spatial structures can play a crucial role in chemical systems and can drastically alter the outcome of reactions, the traditional framework of artificial chemistry is a well-stirred tank reactor with no spatial representation in mind. Advanced method development in physical chemistry has...

  19. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yen, E-mail: yen.liu@nasa.gov; Vinokur, Marcel [NASA Ames Research Center, Moffett Field, California 94035 (United States); Panesi, Marco; Sahai, Amal [University of Illinois, Urbana-Champaign, Illinois 61801 (United States)

    2015-04-07

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model’s accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  20. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel

    2015-04-01

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model's accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  1. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures.

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel

    2015-04-07

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model's accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  2. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

    International Nuclear Information System (INIS)

    Liu, Yen; Vinokur, Marcel; Panesi, Marco; Sahai, Amal

    2015-01-01

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model’s accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  3. High temperature water chemistry monitoring

    International Nuclear Information System (INIS)

    Aaltonen, P.

    1992-01-01

    Almost all corrosion phenomena in nuclear power plants can be prevented or at least damped by water chemistry control or by the change of water chemistry control or by the change of water chemistry. Successful water chemistry control needs regular and continuous monitoring of such water chemistry parameters like dissolved oxygen content, pH, conductivity and impurity contents. Conventionally the monitoring is carried out at low pressures and temperatures, which method, however, has some shortcomings. Recently electrodes have been developed which enables the direct monitoring at operating pressures and temperatures. (author). 2 refs, 5 figs

  4. Macroscopic Hematuria After Conventional or Hypofractionated Radiation Therapy: Results From a Prospective Phase 3 Study

    Energy Technology Data Exchange (ETDEWEB)

    Sanguineti, Giuseppe, E-mail: sanguineti@ifo.it [Department of Radiation Oncology, Regina Elena National Cancer Institute, Rome (Italy); Arcidiacono, Fabio [Department of Radiation Oncology, Regina Elena National Cancer Institute, Rome (Italy); Landoni, Valeria [Department of Physics, Regina Elena National Cancer Institute, Rome (Italy); Saracino, Bianca Maria; Farneti, Alessia; Arcangeli, Stefano; Petrongari, Maria Grazia; Gomellini, Sara [Department of Radiation Oncology, Regina Elena National Cancer Institute, Rome (Italy); Strigari, Lidia [Department of Physics, Regina Elena National Cancer Institute, Rome (Italy); Arcangeli, Giorgio [Department of Radiation Oncology, Regina Elena National Cancer Institute, Rome (Italy)

    2016-10-01

    Purpose: To assess the macroscopic hematuria rates within a single-institution randomized phase 3 trial comparing dose-escalated, conventionally fractionated radiation therapy (CFRT) and moderately hypofractionated radiation therapy (MHRT) for localized prostate cancer. Methods and Materials: Patients with intermediate- to high-risk localized prostate cancer were treated with conformal RT and short-course androgen deprivation. Both the prostate and the entire seminal vesicles were treated to 80 Gy in 40 fractions over 8 weeks (CFRT) or 62 Gy in 20 fractions over 5 weeks (MHRT). The endpoint of the present study was the development of any episode or grade of macroscopic hematuria. The median follow-up period was 93 months (range 6-143). Results: Macroscopic hematuria was reported by 25 of 168 patients (14.9%). The actuarial estimate of hematuria at 8 years was 17.0% (95% confidence interval [CI] 10.7%-23.3%). The number of patients with hematuria was 6 and 19 in the CFRT and MHRT arms, respectively, for an actuarial 8-year estimate of 9.7% and 24.3%, respectively (hazard ratio 3.468, 95% CI 1.385-8.684; P=.008). Overall, 8 of 25 patients were found to have biopsy-proven urothelial carcinoma (3 in the CFRT arm and 5 in the MHRT arm; P=.27). Thus, the 8-year actuarial incidence of macroscopic hematuria (after censoring urothelial cancer–related episodes) was 4.1% and 18.2% after CFRT and MHRT, respectively (hazard ratio 4.961, 95% CI 1.426-17.263; P=.012). The results were confirmed by multivariate analysis after accounting for several patient-, treatment-, and tumor-related covariates. Conclusions: MHRT was associated with a statistically significant increased risk of macroscopic hematuria compared with CFRT.

  5. Macroscopic Hematuria After Conventional or Hypofractionated Radiation Therapy: Results From a Prospective Phase 3 Study

    International Nuclear Information System (INIS)

    Sanguineti, Giuseppe; Arcidiacono, Fabio; Landoni, Valeria; Saracino, Bianca Maria; Farneti, Alessia; Arcangeli, Stefano; Petrongari, Maria Grazia; Gomellini, Sara; Strigari, Lidia; Arcangeli, Giorgio

    2016-01-01

    Purpose: To assess the macroscopic hematuria rates within a single-institution randomized phase 3 trial comparing dose-escalated, conventionally fractionated radiation therapy (CFRT) and moderately hypofractionated radiation therapy (MHRT) for localized prostate cancer. Methods and Materials: Patients with intermediate- to high-risk localized prostate cancer were treated with conformal RT and short-course androgen deprivation. Both the prostate and the entire seminal vesicles were treated to 80 Gy in 40 fractions over 8 weeks (CFRT) or 62 Gy in 20 fractions over 5 weeks (MHRT). The endpoint of the present study was the development of any episode or grade of macroscopic hematuria. The median follow-up period was 93 months (range 6-143). Results: Macroscopic hematuria was reported by 25 of 168 patients (14.9%). The actuarial estimate of hematuria at 8 years was 17.0% (95% confidence interval [CI] 10.7%-23.3%). The number of patients with hematuria was 6 and 19 in the CFRT and MHRT arms, respectively, for an actuarial 8-year estimate of 9.7% and 24.3%, respectively (hazard ratio 3.468, 95% CI 1.385-8.684; P=.008). Overall, 8 of 25 patients were found to have biopsy-proven urothelial carcinoma (3 in the CFRT arm and 5 in the MHRT arm; P=.27). Thus, the 8-year actuarial incidence of macroscopic hematuria (after censoring urothelial cancer–related episodes) was 4.1% and 18.2% after CFRT and MHRT, respectively (hazard ratio 4.961, 95% CI 1.426-17.263; P=.012). The results were confirmed by multivariate analysis after accounting for several patient-, treatment-, and tumor-related covariates. Conclusions: MHRT was associated with a statistically significant increased risk of macroscopic hematuria compared with CFRT.

  6. Three lectures on macroscopic aspects of nuclear dynamics

    International Nuclear Information System (INIS)

    Swiatecki, W.J.

    1979-03-01

    These lectures concentrate on macroscopic aspects of nuclear dynamics, those aspects that come into prominence when the number of nucleons, A, is large, A >> 1. An attempt is made to set up a theory of the dynamics of nuclear shape changes, for small (sub-sonic) collective velocities. To set up the equations of motion one needs three forces: conservative, dissipative, and inertial. The first lecture deals with statics, i.e., it discusses methods of treating the Potential Energy Function of nuclear systems. From the Potential Energy the conservative forces that drive the time evolution of a nuclear configuration can be deduced. The division of the underlying potential energy into Local, Proximity, and Global terms is stressed. The second lecture deals with dynamical aspects, especially with the nuclear Dissipation Function, which describes how dissipative frictional forces oppose the conservative driving forces. The underlying physics is the approximate validity of the Independent-Particle model. This, combined with the Randomization Hypothesis, leads to simple formulas that suggest that dissipative forces may often overshadow the inertial forces. The third lecture outlines the kind of dynamics that results from the balance of these forces, and describes a number of applications to nuclear fission and heavy-ion collisions of this New Dynamics. Particularly simple equations of motion are set up, and some of the consequences are explored. 18 references, 31 figures, 3 tables

  7. Validity of macroscopic concepts for fluids on a microscopic scale

    International Nuclear Information System (INIS)

    Alder, B.J.; Alley, W.E.; Pollock, E.L.

    1981-01-01

    By Fourier decomposition of the appropriate fluctuation it is possible within the regime of linear response to extend the concept of both thermodynamic quantities and transport coefficients to their dependence on both wavelength and frequency. Experimentally these generalized macroscopic properties are accessible through neutron diffraction and, as examples, the dependence of the sound speed on wavelength and the diffusion coefficient on time are discussed. Through the molecular dynamics computer method the dependence of the viscosity on wavelength is calculated and applied with spectacular success to predict the dependence of the friction coefficient on the size of a Brownian particle all the way to atomic dimensions. On the other hand, the dielectric constant continuum concept, as applied to a charge or dipole in a cavity, generally fails to predict even the correct field at large distance from the charge. Avoiding the introduction of a cavity cures that problem, but the generalized dielectric constant fails badly in predicting the field at shorter distances from the charge. (orig.)

  8. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 2 covers the advances in gas phase ion chemistry. The book discusses the stabilities of positive ions from equilibrium gas-phase basicity measurements; the experimental methods used to determine molecular electron affinities, specifically photoelectron spectroscopy, photodetachment spectroscopy, charge transfer, and collisional ionization; and the gas-phase acidity scale. The text also describes the basis of the technique of chemical ionization mass spectrometry; the energetics and mechanisms of unimolecular reactions of positive ions; and the photodissociation

  9. Scientific Information Analysis of Chemistry Dissertations Using Thesaurus of Chemistry

    Directory of Open Access Journals (Sweden)

    Taghi Rajabi

    2017-09-01

    Full Text Available : Concept maps of chemistry can be obtained from thesaurus of chemistry. Analysis of information in the field of chemistry is done at graduate level, based on comparing and analyzing chemistry dissertations by using these maps. Therefore, the use of thesaurus for analyzing scientific information is recommended. Major advantage of using this method, is that it is possible to obtain a detailed map of all academic researches across all branches of science. The researches analysis results in chemical science can play a key role in developing strategic research policies, educational programming, linking universities to industries and postgraduate educational programming. This paper will first introduce the concept maps of chemistry. Then, emerging patterns from the concept maps of chemistry will be used to analyze the trend in the academic dissertations in chemistry, using the data collected and stored in our database at Iranian Research Institute for Information Science and Technology (IranDoc over the past 10 years (1998-2009.

  10. From trace chemistry to single atom chemistry

    International Nuclear Information System (INIS)

    Adloff, J.P.

    1993-01-01

    Hot atom chemistry in the vast majority of experimental works deals with the trace amount of radioactive matters. Accordingly, the concept of trace chemistry is at the heart of hot atom chemistry. Some aspects of the chemistry at trace scale and at subtrace scale are presented together with the related problems of speciation and the complication which may arise due to the formation of radio colloids. The examples of 127 I(n,γ) 128 I and 132 Te (β - ) 132 I are shown, and the method based on radioactivity was used. The procedure of separating the elements in pitchblende is shown as the example of the chemistry of traces. 13 27 Al+ 2 4 He→ 0 1 n+ 15 30 P and 15 30 P→ 14 30 Si+e + +V are shown, and how to recognize the presence of radioactive colloids is explained. The formation of radiocolloids is by the sorption of a trace radioelement on pre-existing colloidal impurity or the self-condensation of monomeric species. The temporal parameters of the nature of reactions at trace concentration are listed. The examples of Class A and Class B reactions are shown. The kinetics of reactions at trace level, radon concentration, anthropogenic Pu and natural Pu in environment, the behavior of Pu atoms and so on are described. (K.I.)

  11. Materials Chemistry

    CERN Document Server

    Fahlman, Bradley D

    2011-01-01

    The 2nd edition of Materials Chemistry builds on the strengths that were recognized by a 2008 Textbook Excellence Award from the Text and Academic Authors Association (TAA). Materials Chemistry addresses inorganic-, organic-, and nano-based materials from a structure vs. property treatment, providing a suitable breadth and depth coverage of the rapidly evolving materials field. The 2nd edition continues to offer innovative coverage and practical perspective throughout. After briefly defining materials chemistry and its history, seven chapters discuss solid-state chemistry, metals, semiconducting materials, organic "soft" materials, nanomaterials, and materials characterization. All chapters have been thoroughly updated and expanded with, for example, new sections on ‘soft lithographic’ patterning, ‘click chemistry’ polymerization, nanotoxicity, graphene, as well as many biomaterials applications. The polymer and ‘soft’ materials chapter represents the largest expansion for the 2nd edition. Each ch...

  12. Analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Chae, Myeong Hu; Lee, Hu Jun; Kim, Ha Seok

    1989-02-15

    This book give explanations on analytical chemistry with ten chapters, which deal with development of analytical chemistry, the theory of error with definition and classification, sample and treatment gravimetry on general process of gravimetry in aqueous solution and non-aqueous solution, precipitation titration about precipitation reaction and types, complexometry with summary and complex compound, oxidation-reduction equilibrium on electrode potential and potentiometric titration, solvent extraction and chromatograph and experiment with basic operation for chemical experiment.

  13. Analytical chemistry

    International Nuclear Information System (INIS)

    Chae, Myeong Hu; Lee, Hu Jun; Kim, Ha Seok

    1989-02-01

    This book give explanations on analytical chemistry with ten chapters, which deal with development of analytical chemistry, the theory of error with definition and classification, sample and treatment gravimetry on general process of gravimetry in aqueous solution and non-aqueous solution, precipitation titration about precipitation reaction and types, complexometry with summary and complex compound, oxidation-reduction equilibrium on electrode potential and potentiometric titration, solvent extraction and chromatograph and experiment with basic operation for chemical experiment.

  14. Green Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Collison, Melanie

    2011-05-15

    Green chemistry is the science of chemistry used in a way that will not use or create hazardous substances. Dr. Rui Resendes is working in this field at GreenCentre Canada, an offshoot of PARTEQ Innovations in Kingston, Ontario. GreenCentre's preliminary findings suggest their licensed product {sup S}witchable Solutions{sup ,} featuring 3 classes of solvents and a surfactant, may be useful in bitumen oil sands extraction.

  15. Extended Macroscopic Study of Dilute Gas Flow within a Microcavity

    Directory of Open Access Journals (Sweden)

    Mohamed Hssikou

    2016-01-01

    Full Text Available The behaviour of monatomic and dilute gas is studied in the slip and early transition regimes using the extended macroscopic theory. The gas is confined within a two-dimensional microcavity where the longitudinal sides are in the opposite motion with constant velocity ±Uw. The microcavity walls are kept at the uniform and reference temperature T0. Thus, the gas flow is transported only by the shear stress induced by the motion of upper and lower walls. From the macroscopic point of view, the regularized 13-moment equations of Grad, R13, are solved numerically. The macroscopic gas proprieties are studied for different values of the so-called Knudsen number (Kn, which gives the gas-rarefaction degree. The results are compared with those obtained using the classical continuum theory of Navier-Stokes and Fourier (NSF.

  16. Decoherence bypass of macroscopic superpositions in quantum measurement

    International Nuclear Information System (INIS)

    Spehner, Dominique; Haake, Fritz

    2008-01-01

    We study a class of quantum measurement models. A microscopic object is entangled with a macroscopic pointer such that a distinct pointer position is tied to each eigenvalue of the measured object observable. Those different pointer positions mutually decohere under the influence of an environment. Overcoming limitations of previous approaches we (i) cope with initial correlations between pointer and environment by considering them initially in a metastable local thermal equilibrium, (ii) allow for object-pointer entanglement and environment-induced decoherence of distinct pointer readouts to proceed simultaneously, such that mixtures of macroscopically distinct object-pointer product states arise without intervening macroscopic superpositions, and (iii) go beyond the Markovian treatment of decoherence. (fast track communication)

  17. Macroscopic simulation of isotropic permanent magnets

    International Nuclear Information System (INIS)

    Bruckner, Florian; Abert, Claas; Vogler, Christoph; Heinrichs, Frank; Satz, Armin; Ausserlechner, Udo; Binder, Gernot; Koeck, Helmut; Suess, Dieter

    2016-01-01

    Accurate simulations of isotropic permanent magnets require to take the magnetization process into account and consider the anisotropic, nonlinear, and hysteretic material behaviour near the saturation configuration. An efficient method for the solution of the magnetostatic Maxwell equations including the description of isotropic permanent magnets is presented. The algorithm can easily be implemented on top of existing finite element methods and does not require a full characterization of the hysteresis of the magnetic material. Strayfield measurements of an isotropic permanent magnet and simulation results are in good agreement and highlight the importance of a proper description of the isotropic material. - Highlights: • Simulations of isotropic permanent magnets. • Accurate calculation of remanence magnetization and strayfield. • Comparison with strayfield measurements and anisotropic magnet simulations. • Efficient 3D FEM–BEM coupling for solution of Maxwell equations.

  18. Macroscopic Refrigeration Using Superconducting Tunnel Junctions

    Science.gov (United States)

    Lowell, Peter; O'Neil, Galen; Underwood, Jason; Zhang, Xiaohang; Ullom, Joel

    2014-03-01

    Sub-kelvin temperatures are often a prerequisite for modern scientific experiments, such as quantum information processing, astrophysical missions looking for dark energy signatures and tabletop time resolved x-ray spectroscopy. Existing methods of reaching these temperatures, such as dilution refrigerators, are bulky and costly. In order to increase the accessibility of sub-Kelvin temperatures, we have developed a new method of refrigeration using normal-metal/insulator/superconductor (NIS) tunnel junctions. NIS junctions cool the electrons in the normal metal since the hottest electrons selectively tunnel from the normal metal into the superconductor. By extending the normal metal onto a thermally isolated membrane, the cold electrons can cool the phonons through the electron-phonon coupling. When these junctions are combined with a pumped 3He system, they provide a potentially inexpensive method of reaching these temperatures. Using only three devices, each with a junction area of approximately 3,500 μm2, we have cooled a 2 cm3 Cu plate from 290 mK to 256 mK. We will present these experimental results along with recent modeling predictions that strongly suggest that further refinements will allow cooling from 300 mK to 120 mK. This work is supported by the NASA APRA program.

  19. Statistical thermodynamics understanding the properties of macroscopic systems

    CERN Document Server

    Fai, Lukong Cornelius

    2012-01-01

    Basic Principles of Statistical PhysicsMicroscopic and Macroscopic Description of StatesBasic PostulatesGibbs Ergodic AssumptionGibbsian EnsemblesExperimental Basis of Statistical MechanicsDefinition of Expectation ValuesErgodic Principle and Expectation ValuesProperties of Distribution FunctionRelative Fluctuation of an Additive Macroscopic ParameterLiouville TheoremGibbs Microcanonical EnsembleMicrocanonical Distribution in Quantum MechanicsDensity MatrixDensity Matrix in Energy RepresentationEntropyThermodynamic FunctionsTemperatureAdiabatic ProcessesPressureThermodynamic IdentityLaws of Th

  20. Fluctuations in macroscopically agitated plasma:quasiparticles and effective temperature

    International Nuclear Information System (INIS)

    Sosenko, P.P.; Gresillon, D.

    1994-01-01

    Fluctuations in the plasma, in which macroscopic fluid-like motion is agitated due to large-scale and low-frequency electro-magnetic fields, are studied. Such fields can be produced by external factors or internally, for example due to turbulence. Fluctuation spectral distributions are calculated with regard to the renormalization of the transition probability for a test-particle and of the test-particle shielding. If the correlation length for the random fluid-like motion is large as compared to the fluctuation scale lengths, then the fluctuation spectral distributions can be explained in terms of quasiparticles originating from macroscopic plasma agitation and of an effective temperature

  1. Macroscopic and radiographic examination of proximal root surface caries

    International Nuclear Information System (INIS)

    Nordenram, G.; Bergvist, A.; Johnson, G.; Henriksen, C.O.; Anneroth, G.

    1988-01-01

    The purpose of the study was to compare macroscopic and radiographic examination of proximal root surface caries of extracted teeth from patients aged 65-95 years. Although the study conditions for macroscopic and radiographic diagnosis favored more sensitive evaluations than routine clinical conditions, there was a 24% disagreement in diagnosis. This finding indicates that under routine clinical conditions it is difficult to register with certainty all superficial root carious lesions. Even in the absence of clinically detectable root surface caries, preventive measures should be considered for elderly people with exposed root surfaces

  2. Analytic chemistry of molybdenum

    International Nuclear Information System (INIS)

    Parker, G.A.

    1983-01-01

    Electrochemical, colorimetric, gravimetric, spectroscopic, and radiochemical methods for the determination of molybdenum are summarized in this book. Some laboratory procedures are described in detail while literature citations are given for others. The reader is also referred to older comprehensive reviews of the analytical chemistry of molybdenum. Contents, abridged: Gravimetric methods. Titrimetric methods. Colorimetric methods. X-ray fluorescence. Voltammetry. Catalytic methods. Molybdenum in non-ferrous alloys. Molydbenum compounds

  3. Green Chemistry Metrics with Special Reference to Green Analytical Chemistry

    OpenAIRE

    Marek Tobiszewski; Mariusz Marć; Agnieszka Gałuszka; Jacek Namieśnik

    2015-01-01

    The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-establis...

  4. Measurements of effective total macroscopic cross sections and effective energy of continuum beam

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Hisao [Rikkyo Univ., Yokosuka, Kanagawa (Japan). Inst. for Atomic Energy

    1998-03-01

    Two practically useful quantities are introduced in this study to characterize a continuum neutron beam and to describe transmission phenomena of the beam in field of quantitative neutron radiography: an effective energy instead of a peak energy or a mean energy of the spectrum and an effective total macroscopic (ETM) cross section instead of a total macroscopic (TM) cross section defined at the monochromatic energy. The effective energy was evaluated by means of energy dependence of ETM cross section. To realize the method a beam quality indicator (BQI) has been proposed recently. Several effective energies were measured for non-filtered, filtered neutron beams, and outputs of neutron guide tubes in world by the BQI. A thermal neutron beam and three beams modulated by Pb filters with different thicknesses are studied to measure ETM cross sections for various materials and summarized in a table. Validity of the effective energy determined by the BQI is discussed relating with ETM cross sections of materials. (author)

  5. Macroscopic modelization of the cloud elasticity*

    Directory of Open Access Journals (Sweden)

    Etancelin J.-M.

    2013-12-01

    Full Text Available In order to achieve its promise of providing information technologies (IT on demand, cloud computing needs to rely on a mathematical model capable of directing IT on and off according to a demand pattern to provide a true elasticity. This article provides a first method to reach this goal using a “fluid type” partial differential equations model. On the one hand it examines the question of service time optimization for the simultaneous satisfaction of the cloud consumer and provider. On the other hand it tries to model a way to deliver resources according to the real time capacity of the cloud that depends on parameters such as burst requests and application timeouts. All these questions are illustrated via an implicit finite volume scheme.

  6. Nuclear magnetic resonance studies of macroscopic morphology and dynamics

    International Nuclear Information System (INIS)

    Barrall, G.A.; Lawrence Berkeley Lab., CA

    1995-09-01

    Nuclear magnetic resonance techniques are traditionally used to study molecular level structure and dynamics with a noted exception in medically applied NMR imaging (MRI). In this work, new experimental methods and theory are presented relevant to the study of macroscopic morphology and dynamics using NMR field gradient techniques and solid state two-dimensional exchange NMR. The goal in this work is not to take some particular system and study it in great detail, rather it is to show the utility of a number of new and novel techniques using ideal systems primarily as a proof of principle. By taking advantage of the analogy between NMR imaging and diffraction, one may simplify the experiments necessary for characterizing the statistical properties of the sample morphology. For a sample composed of many small features, e.g. a porous medium, the NMR diffraction techniques take advantage of both the narrow spatial range and spatial isotropy of the sample's density autocorrelation function to obtain high resolution structural information in considerably less time than that required by conventional NMR imaging approaches. The time savings of the technique indicates that NMR diffraction is capable of finer spatial resolution than conventional NMR imaging techniques. Radio frequency NMR imaging with a coaxial resonator represents the first use of cylindrically symmetric field gradients in imaging. The apparatus as built has achieved resolution at the micron level for water samples, and has the potential to be very useful in the imaging of circularly symmetric systems. The study of displacement probability densities in flow through a random porous medium has revealed the presence of features related to the interconnectedness of the void volumes. The pulsed gradient techniques used have proven successful at measuring flow properties for time and length scales considerably shorter than those studied by more conventional techniques

  7. Authentic Learning Enviroment in Analytical Chemistry Using Cooperative Methods and Open-Ended Laboratories in Large Lecture Courses

    Science.gov (United States)

    Wright, John C.

    1996-09-01

    chemistry, in addition to increasing the depth of coverage of the material and the students' comprehension levels. Although these benefits are usually expected from small colleges, it has become clear that they can also be achieved in large-enrollment universities. Course Elements The important elements in the open-ended projects are identified during the planning of the course and are brought into the course from its beginning in order to establish a central theme that continues throughout the course. Eight changes have been made in the course where these themes are emphasized: an absolute grading scale is announced at the beginning of the course a student board of directors is appointed to oversee all aspects of the course students read and analyze research papers interactive techniques are introduced in the lecture spreadsheet programs are used for homework and laboratory problems cooperative examinations complement traditional examinations open-ended laboratory projects replace many standard laboratory experiments Grading The absolute grading scale is recognized as an essential element to a course where students work cooperatively, because the competition in a course graded on the curve discourages cooperation (4). Grades are determined by a mixture of traditional examinations and quizzes, cooperative examinations, problem sets, laboratory grades based on quantitative unknowns, and group and individual grades on open-ended projects. Several methods have been used to arrive at individual grades for group projects, but the most effective has been a peer grade assigned by the team members. For a four-member team, each individual will receive grades from the other three members and the results are averaged. The individuals consider a person's effort, team skills, and contributions. The individual grades are then normalized to the team grade. Student Formative Assessment A student board of directors is appointed from volunteers using student diversity and representation from

  8. Optical approaches to macroscopic and microscopic engineering

    International Nuclear Information System (INIS)

    Bartolo, Paulo Jorge da Silva

    2001-01-01

    This research investigates the theoretical basis of a new photo-fabrication system. By this system, optical and thermal effects are used, together or separately, to locally induce a phase change in a liquid resin. This phase change phenomena is used to 'write' three-dimensional shapes. In addition, a thermal-kinetic model has been developed to correctly simulate the physical and chemical changes that occur in the bulk (and surroundings) of the material directly exposed to radiation and/or heat, and the rates at which these changes occur. Through this model, the law of conservation of energy describing the heat transfer phenomena is coupled with a kinetic model describing in detail the cure kinetics in both chemical and diffusion-controlled regimes. The thermal-kinetic model has been implemented using the finite element method. Linear rectangular elements have been considered and the concept of isoparametric formulation used. The Cranck-Nicolson algorithm has been used to integrate the system of equations, resulting from the finite element discretisation, with respect to time. Three different photo-fabrication processes were investigated. The first process uses ultraviolet radiation to cure a thermosetting polymer containing a certain amount of photo-initiator. The radiation generates free radicals by cleavage the initiator molecules, starting the chemical reaction. The second one uses ultraviolet radiation to start the curing reaction of a liquid thermosetting polymer containing a certain amount of photo-initiator. In this case, a heat source is also used to increase the temperature, and consequently, to increase the rate of gel formation and the fractional conversion, decreasing the necessary exposure time. Finally, the third system uses a thermosetting material containing small amounts of both thermal and photo-initiators. In this case ultraviolet radiation and heat are used to simultaneously start two types of chemical reactions: thermal-initiated and photo

  9. Vascular flora and macroscopic fauna on the Fernow Experimental Forest

    Science.gov (United States)

    Darlene M. Madarish; Jane L. Rodrigue; Mary Beth Adams

    2002-01-01

    This report is the first comprehensive inventory of the vascular flora and macroscopic fauna known to occur within the Fernow Experimental Forest in north-central West Virignia. The compendium is based on information obtained from previous surveys, current research, and the personal observations of USDA Forest Service personnel and independent scientists. More than 750...

  10. On the problem of contextuality in macroscopic magnetization measurements

    International Nuclear Information System (INIS)

    Soeda, Akihito; Kurzyński, Paweł; Ramanathan, Ravishankar; Grudka, Andrzej; Thompson, Jayne; Kaszlikowski, Dagomir

    2013-01-01

    We show that sharp measurements of total magnetization cannot be used to reveal contextuality in macroscopic many-body systems of spins of arbitrary dimension. We decompose each such measurement into set of projectors corresponding to well-defined value of total magnetization. We then show that such sets of projectors are too restricted to construct Kochen–Specker sets.

  11. Photoinduced macroscopic chiral structures in a series of azobenzene copolyesters

    DEFF Research Database (Denmark)

    Nedelchev, L.; Nikolova, L.; Matharu, A.

    2002-01-01

    A study of the propagation of elliptically polarized light and the resulting formation of macroscopic chiral structures in a series of azobenzene side-chain copolyesters, in which the morphology is varied from liquid crystalline to amorphous, is reported. Real-time measurements are presented...

  12. Modification of the Charlesby law. Pt. 2. Macroscopic sensitivity

    International Nuclear Information System (INIS)

    Schiltz, A.; Weil, A.; Paniez, P.

    1984-01-01

    In part II, results are presented showing that for doses below macroscopic sensitivity, Qsub(sm), degradation due to fluence of the particles seems to be non-uniform over the entire area. In the light of this, a modification of the Charlesby's law is proposed providing a solution to the problems considered in part I [fr

  13. Charge of a macroscopic particle in a plasma sheath

    International Nuclear Information System (INIS)

    Samarian, A.A.; Vladimirov, S.V.

    2003-01-01

    Charging of a macroscopic body levitating in a rf plasma sheath is studied experimentally and theoretically. The nonlinear charge vs size dependence is obtained. The observed nonlinearity is explained on the basis of an approach taking into account different plasma conditions for the levitation positions of different particles. The importance of suprathermal electrons' contribution to the charging process is demonstrated

  14. Macroscopic Fundamental Diagram for pedestrian networks : Theory and applications

    NARCIS (Netherlands)

    Hoogendoorn, S.P.; Daamen, W.; Knoop, V.L.; Steenbakkers, Jeroen; Sarvi, Majid

    2017-01-01

    The Macroscopic Fundamental diagram (MFD) has proven to be a powerful concept in understanding and managing vehicular network dynamics, both from a theoretical angle and from a more application-oriented perspective. In this contribution, we explore the existence and the characteristics of the

  15. Emergence of an urban traffic macroscopic fundamental diagram

    DEFF Research Database (Denmark)

    Ranjan, Abhishek; Fosgerau, Mogens; Jenelius, Erik

    2016-01-01

    This paper examines mild conditions under which a macroscopic fundamental diagram (MFD) emerges, relating space-averaged speed to occupancy in some area. These conditions are validated against empirical data. We allow local speedoccupancy relationships and, in particular, require no equilibrating...

  16. Stereodynamics: From elementary processes to macroscopic chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Kasai, Toshio [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Graduate School of Science, Department of Chemistry, Osaka University, Toyonaka, 560-0043 Osaka (Japan); Che, Dock-Chil [Graduate School of Science, Department of Chemistry, Osaka University, Toyonaka, 560-0043 Osaka (Japan); Tsai, Po-Yu [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Department of Chemistry, National Chung Hsing University, Taichung 402, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan (China); Lin, King-Chuen [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan (China); Palazzetti, Federico [Scuola Normale Superiore, Pisa (Italy); Dipartimento di Chimica Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Aquilanti, Vincenzo [Dipartimento di Chimica Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche, Roma (Italy); Instituto de Fisica, Universidade Federal da Bahia, Salvador (Brazil)

    2015-12-31

    This paper aims at discussing new facets on stereodynamical behaviors in chemical reactions, i.e. the effects of molecular orientation and alignment on reactive processes. Further topics on macroscopic processes involving deviations from Arrhenius behavior in the temperature dependence of chemical reactions and chirality effects in collisions are also discussed.

  17. Macroscopic realism and quantum measurement: measurers as a natural kind

    International Nuclear Information System (INIS)

    Jaeger, Gregg

    2014-01-01

    The notion of macroscopic realism has been used in attempts to achieve consistency between physics and everyday experience and to locate some boundary between the realms of classical mechanics and quantum meachanics. Its ostensibly underlying conceptual components, realism and macroscopicity, have most often appeared in the foundations of physics in relation to quantum measurement: reality became a prominent topic of discussion in quantum physics after the notion of element of reality was defined and used by Einstein, Podolsky and Rosen in that context, and macroscopicity is often explicitly assumed to be an essential property of any measuring apparatus. However, macroscopicity turns out to be a rather vaguer and less consistently understood notion than typically assumed by physicists who have not explicitly explored the notion themselves. For this reason, it behooves those investigating the foundations of quantum mechanics from a realist perspective to look for alternative notions for grounding quantum measurement. Here, the merits of treating the measuring instrument as a ‘natural kind’ as a means of avoiding anthropocentrism in the foundations of quantum measurement are pointed out as a means of advancing quantum measurement theory. (paper)

  18. Microstructure and macroscopic properties of polydisperse systems of hard spheres

    NARCIS (Netherlands)

    Ogarko, V.

    2014-01-01

    This dissertation describes an investigation of systems of polydisperse smooth hard spheres. This includes the development of a fast contact detection algorithm for computer modelling, the development of macroscopic constitutive laws that are based on microscopic features such as the moments of the

  19. Macroscopic domain formation in the platelet plasma membrane

    DEFF Research Database (Denmark)

    Bali, Rachna; Savino, Laura; Ramirez, Diego A.

    2009-01-01

    There has been ample debate on whether cell membranes can present macroscopic lipid domains as predicted by three-component phase diagrams obtained by fluorescence microscopy. Several groups have argued that membrane proteins and interactions with the cytoskeleton inhibit the formation of large d...

  20. Macroscopic charge quantization in single-electron devices

    NARCIS (Netherlands)

    Burmistrov, I.S.; Pruisken, A.M.M.

    2010-01-01

    In a recent paper by the authors [I. S. Burmistrov and A. M. M. Pruisken, Phys. Rev. Lett. 101, 056801 (2008)] it was shown that single-electron devices (single-electron transistor or SET) display "macroscopic charge quantization" which is completely analogous to the quantum Hall effect observed on

  1. Macroscopic and microscopic magnetism of metal-metalloid amorphous alloys

    International Nuclear Information System (INIS)

    Vasconcellos, M.A.Z.; Fichtner, P.F.P.; Livi, F.P.; Costa, M.I. da; Baibich, M.N.

    1984-01-01

    In this paper is investigated the interrelation between macroscopic and microscopic magnetic phenomena using experimetnal data from Moessbauer effect and the magnetization of layers of amorphous (Fe 1-x Ni x ) 80 B 20 . The Moessbauer effect measurement show a distribution of hyperfine fields in Fe site as well as a likely distribution of isomeric shifts (M.W.O.) [pt

  2. Spins in chemistry

    CERN Document Server

    McWeeny, Roy

    2004-01-01

    Originally delivered as a series of lectures, this volume systematically traces the evolution of the ""spin"" concept from its role in quantum mechanics to its assimilation into the field of chemistry. Author Roy McWeeny presents an in-depth illustration of the deductive methods of quantum theory and their application to spins in chemistry, following the path from the earliest concepts to the sophisticated physical methods employed in the investigation of molecular structure and properties. Starting with the origin and development of the spin concept, the text advances to an examination of sp

  3. General method for labeling siRNA by click chemistry with fluorine-18 for the purpose of PET imaging.

    Science.gov (United States)

    Mercier, Frédéric; Paris, Jérôme; Kaisin, Geoffroy; Thonon, David; Flagothier, Jessica; Teller, Nathalie; Lemaire, Christian; Luxen, André

    2011-01-19

    The alkyne-azide Cu(I)-catalyzed Huisgen cycloaddition, a click-type reaction, was used to label a double-stranded oligonucleotide (siRNA) with fluorine-18. An alkyne solid support CPG for the preparation of monostranded oligonucleotides functionalized with alkyne has been developed. Two complementary azide labeling agents (1-(azidomethyl)-4-[(18)F]fluorobenzene) and 1-azido-4-(3-[(18)F]fluoropropoxy)benzene have been produced with 41% and 35% radiochemical yields (decay-corrected), respectively. After annealing with the complementary strand, the siRNA was directly labeled by click chemistry with [(18)F]fluoroazide to produce the [(18)F]-radiolabeled siRNA with excellent radiochemical yield and purity.

  4. General chemistry

    International Nuclear Information System (INIS)

    Kwon, Yeong Sik; Lee, Dong Seop; Ryu, Haung Ryong; Jang, Cheol Hyeon; Choi, Bong Jong; Choi, Sang Won

    1993-07-01

    The book concentrates on the latest general chemistry, which is divided int twenty-three chapters. It deals with basic conception and stoichiometry, nature of gas, structure of atoms, quantum mechanics, symbol and structure of an electron of ion and molecule, chemical thermodynamics, nature of solid, change of state and liquid, properties of solution, chemical equilibrium, solution and acid-base, equilibrium of aqueous solution, electrochemistry, chemical reaction speed, molecule spectroscopy, hydrogen, oxygen and water, metallic atom; 1A, IIA, IIIA, carbon and atom IVA, nonmetal atom and an inert gas, transition metals, lanthanons, and actinoids, nuclear properties and radioactivity, biochemistry and environment chemistry.

  5. Radiation chemistry

    International Nuclear Information System (INIS)

    Swallow, A.J.

    1983-01-01

    The subject is covered in chapters, entitled: introduction (defines scope of article as dealing with the chemistry of reactive species, (e.g. excess electrons, excited states, free radicals and inorganic ions in unusual valency states) as studied using radiation with radiation chemistry in its traditional sense and with biological and industrial applications); gases; water and simple inorganic systems; aqueous metallo-organic compounds and metalloproteins; small organic molecules in aqueous solution; microheterogeneous systems; non-aqueous liquids and solutions; solids; biological macromolecules; synthetic polymers. (U.K.)

  6. Indoor Chemistry

    DEFF Research Database (Denmark)

    Weschler, Charles J.; Carslaw, Nicola

    2018-01-01

    This review aims to encapsulate the importance, ubiquity, and complexity of indoor chemistry. We discuss the many sources of indoor air pollutants and summarize their chemical reactions in the air and on surfaces. We also summarize some of the known impacts of human occupants, who act as sources...... and sinks of indoor chemicals, and whose activities (e.g., cooking, cleaning, smoking) can lead to extremely high pollutant concentrations. As we begin to use increasingly sensitive and selective instrumentation indoors, we are learning more about chemistry in this relatively understudied environment....

  7. Macroscopic quantum phenomena from the large N perspective

    International Nuclear Information System (INIS)

    Chou, C H; Hu, B L; Subasi, Y

    2011-01-01

    Macroscopic quantum phenomena (MQP) is a relatively new research venue, with exciting ongoing experiments and bright prospects, yet with surprisingly little theoretical activity. What makes MQP intellectually stimulating is because it is counterpoised against the traditional view that macroscopic means classical. This simplistic and hitherto rarely challenged view need be scrutinized anew, perhaps with much of the conventional wisdoms repealed. In this series of papers we report on a systematic investigation into some key foundational issues of MQP, with the hope of constructing a viable theoretical framework for this new endeavour. The three major themes discussed in these three essays are the large N expansion, the correlation hierarchy and quantum entanglement for systems of 'large' sizes, with many components or degrees of freedom. In this paper we use different theories in a variety of contexts to examine the conditions or criteria whereby a macroscopic quantum system may take on classical attributes, and, more interestingly, that it keeps some of its quantum features. The theories we consider here are, the O(N) quantum mechanical model, semiclassical stochastic gravity and gauge / string theories; the contexts include that of a 'quantum roll' in inflationary cosmology, entropy generation in quantum Vlasov equation for plasmas, the leading order and next-to-leading order large N behaviour, and hydrodynamic / thermodynamic limits. The criteria for classicality in our consideration include the use of uncertainty relations, the correlation between classical canonical variables, randomization of quantum phase, environment-induced decoherence, decoherent history of hydrodynamic variables, etc. All this exercise is to ask only one simple question: Is it really so surprising that quantum features can appear in macroscopic objects? By examining different representative systems where detailed theoretical analysis has been carried out, we find that there is no a priori

  8. The origins of macroscopic quantum coherence in high temperature superconductivity

    International Nuclear Information System (INIS)

    Turner, Philip; Nottale, Laurent

    2015-01-01

    Highlights: • We propose a new theoretical approach to superconductivity in p-type cuprates. • Electron pairing mechanisms in the superconducting and pseudogap phases are proposed. • A scale free network of dopants is key to macroscopic quantum coherence. - Abstract: A new, theoretical approach to macroscopic quantum coherence and superconductivity in the p-type (hole doped) cuprates is proposed. The theory includes mechanisms to account for e-pair coupling in the superconducting and pseudogap phases and their inter relations observed in these materials. Electron pair coupling in the superconducting phase is facilitated by local quantum potentials created by static dopants in a mechanism which explains experimentally observed optimal doping levels and the associated peak in critical temperature. By contrast, evidence suggests that electrons contributing to the pseudogap are predominantly coupled by fractal spin waves (fractons) induced by the fractal arrangement of dopants. On another level, the theory offers new insights into the emergence of a macroscopic quantum potential generated by a fractal distribution of dopants. This, in turn, leads to the emergence of coherent, macroscopic spin waves and a second associated macroscopic quantum potential, possibly supported by charge order. These quantum potentials play two key roles. The first involves the transition of an expected diffusive process (normally associated with Anderson localization) in fractal networks, into e-pair coherence. The second involves the facilitation of tunnelling between localized e-pairs. These combined effects lead to the merger of the super conducting and pseudo gap phases into a single coherent condensate at optimal doping. The underlying theory relating to the diffusion to quantum transition is supported by Coherent Random Lasing, which can be explained using an analogous approach. As a final step, an experimental program is outlined to validate the theory and suggests a new

  9. Monitoring road traffic congestion using a macroscopic traffic model and a statistical monitoring scheme

    KAUST Repository

    Zeroual, Abdelhafid

    2017-08-19

    Monitoring vehicle traffic flow plays a central role in enhancing traffic management, transportation safety and cost savings. In this paper, we propose an innovative approach for detection of traffic congestion. Specifically, we combine the flexibility and simplicity of a piecewise switched linear (PWSL) macroscopic traffic model and the greater capacity of the exponentially-weighted moving average (EWMA) monitoring chart. Macroscopic models, which have few, easily calibrated parameters, are employed to describe a free traffic flow at the macroscopic level. Then, we apply the EWMA monitoring chart to the uncorrelated residuals obtained from the constructed PWSL model to detect congested situations. In this strategy, wavelet-based multiscale filtering of data has been used before the application of the EWMA scheme to improve further the robustness of this method to measurement noise and reduce the false alarms due to modeling errors. The performance of the PWSL-EWMA approach is successfully tested on traffic data from the three lane highway portion of the Interstate 210 (I-210) highway of the west of California and the four lane highway portion of the State Route 60 (SR60) highway from the east of California, provided by the Caltrans Performance Measurement System (PeMS). Results show the ability of the PWSL-EWMA approach to monitor vehicle traffic, confirming the promising application of this statistical tool to the supervision of traffic flow congestion.

  10. Monitoring road traffic congestion using a macroscopic traffic model and a statistical monitoring scheme

    KAUST Repository

    Zeroual, Abdelhafid; Harrou, Fouzi; Sun, Ying; Messai, Nadhir

    2017-01-01

    Monitoring vehicle traffic flow plays a central role in enhancing traffic management, transportation safety and cost savings. In this paper, we propose an innovative approach for detection of traffic congestion. Specifically, we combine the flexibility and simplicity of a piecewise switched linear (PWSL) macroscopic traffic model and the greater capacity of the exponentially-weighted moving average (EWMA) monitoring chart. Macroscopic models, which have few, easily calibrated parameters, are employed to describe a free traffic flow at the macroscopic level. Then, we apply the EWMA monitoring chart to the uncorrelated residuals obtained from the constructed PWSL model to detect congested situations. In this strategy, wavelet-based multiscale filtering of data has been used before the application of the EWMA scheme to improve further the robustness of this method to measurement noise and reduce the false alarms due to modeling errors. The performance of the PWSL-EWMA approach is successfully tested on traffic data from the three lane highway portion of the Interstate 210 (I-210) highway of the west of California and the four lane highway portion of the State Route 60 (SR60) highway from the east of California, provided by the Caltrans Performance Measurement System (PeMS). Results show the ability of the PWSL-EWMA approach to monitor vehicle traffic, confirming the promising application of this statistical tool to the supervision of traffic flow congestion.

  11. Characterization of Mangifera indica cultivars in Thailand based on macroscopic, microscopic, and genetic characters

    Directory of Open Access Journals (Sweden)

    Aunyachulee Ganogpichayagrai

    2016-01-01

    Full Text Available Thai mango cultivars are classified into six groups plus one miscellaneous group according to germplasm database for mango. Characterization is important for conservation and the development of Thai mango cultivars. This study investigated macroscopic, microscopic leaf characteristics, and genetic relationship among 17 cultivars selected from six groups of mango in Thailand. Selected mango samples were obtained from three different locations in Thailand (n = 57. They were observed for their leaf and fruit macroscopic characteristics. Leaf measurement for the stomatal number, veinlet termination number, and palisade ratio was evaluated under a microscope attached with digital camera. DNA fingerprint was performed using CTAB extraction of DNA and inter-simple sequence repeat (ISSR amplification. Forty-five primers were screened; then, seven primers that amplified the reproducible band patterns were selected to amplified and generate dendrogram by Unweighted Pair-Group Method with Arithmetic Average. These selected 17 Thai mango cultivars had individually macroscopic characteristics based on fruits and leaves. For microscopic characteristics, the stomatal number, veinlet termination number, and palisade ratio were slightly differentiable. For genetic identification, 78 bands of 190-2660 bps were amplified, of which 82.05% were polymorphic. The genetic relationship among these cultivars was demonstrated and categorized into two main clusters. It was shown that ISSR markers could be useful for Thai mango cultivar identification.

  12. Microscopic and Macroscopic Structures of Carbon Nanotubes Produced by Pyrolysis of Iron Phthalocyanine

    International Nuclear Information System (INIS)

    Huang Shaoming; Dai Liming

    2002-01-01

    By pyrolysis of iron phthalocyanine (FePc), either in a patterned or non-patterned fashion, under an Ar/H 2 atmosphere, we have demonstrated the large-scale production of aligned carbon nanotubes perpendicular to the substrate surface useful for building devices with three-dimensional structures. Depending on the particular pyrolytic conditions used, carbon nanotubes with a wide range of microscopic structures having curved, helical, coiled, branched, and tube-within-tube shapes have also been prepared by the pyrolysis of FePc. This, coupled with several microfabrication methods (photolithography, soft-lithography, self-assembling, micro-contact transfer, etc.), has enabled us to produce carbon nanotube arrays of various macroscopic architectures including polyhedral, flower-like, dendritic, circular, multilayered, and micropatterned geometries. In this article, we summarize our work on the preparation of FePc-generated carbon nanotubes with the large variety of microscopic and macroscopic structures and give a brief overview on the perspectives of making carbon nanotubes with tailor-made microscopic/macroscopic structures, and hence well-defined physicochemical properties, for specific applications

  13. Microscopic Simulation and Macroscopic Modeling for Thermal and Chemical Non-Equilibrium

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Vinokur, Marcel; Clarke, Peter

    2013-01-01

    This paper deals with the accurate microscopic simulation and macroscopic modeling of extreme non-equilibrium phenomena, such as encountered during hypersonic entry into a planetary atmosphere. The state-to-state microscopic equations involving internal excitation, de-excitation, dissociation, and recombination of nitrogen molecules due to collisions with nitrogen atoms are solved time-accurately. Strategies to increase the numerical efficiency are discussed. The problem is then modeled using a few macroscopic variables. The model is based on reconstructions of the state distribution function using the maximum entropy principle. The internal energy space is subdivided into multiple groups in order to better describe the non-equilibrium gases. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients. The modeling is completely physics-based, and its accuracy depends only on the assumed expression of the state distribution function and the number of groups used. The model makes no assumption at the microscopic level, and all possible collisional and radiative processes are allowed. The model is applicable to both atoms and molecules and their ions. Several limiting cases are presented to show that the model recovers the classical twotemperature models if all states are in one group and the model reduces to the microscopic equations if each group contains only one state. Numerical examples and model validations are carried out for both the uniform and linear distributions. Results show that the original over nine thousand microscopic equations can be reduced to 2 macroscopic equations using 1 to 5 groups with excellent agreement. The computer time is decreased from 18 hours to less than 1 second.

  14. Polymorphic phase transitions: Macroscopic theory and molecular simulation.

    Science.gov (United States)

    Anwar, Jamshed; Zahn, Dirk

    2017-08-01

    Transformations in the solid state are of considerable interest, both for fundamental reasons and because they underpin important technological applications. The interest spans a wide spectrum of disciplines and application domains. For pharmaceuticals, a common issue is unexpected polymorphic transformation of the drug or excipient during processing or on storage, which can result in product failure. A more ambitious goal is that of exploiting the advantages of metastable polymorphs (e.g. higher solubility and dissolution rate) while ensuring their stability with respect to solid state transformation. To address these issues and to advance technology, there is an urgent need for significant insights that can only come from a detailed molecular level understanding of the involved processes. Whilst experimental approaches at best yield time- and space-averaged structural information, molecular simulation offers unprecedented, time-resolved molecular-level resolution of the processes taking place. This review aims to provide a comprehensive and critical account of state-of-the-art methods for modelling polymorph stability and transitions between solid phases. This is flanked by revisiting the associated macroscopic theoretical framework for phase transitions, including their classification, proposed molecular mechanisms, and kinetics. The simulation methods are presented in tutorial form, focusing on their application to phase transition phenomena. We describe molecular simulation studies for crystal structure prediction and polymorph screening, phase coexistence and phase diagrams, simulations of crystal-crystal transitions of various types (displacive/martensitic, reconstructive and diffusive), effects of defects, and phase stability and transitions at the nanoscale. Our selection of literature is intended to illustrate significant insights, concepts and understanding, as well as the current scope of using molecular simulations for understanding polymorphic

  15. Handbook of heterocyclic chemistry

    National Research Council Canada - National Science Library

    Katritzky, Alan R

    2010-01-01

    ... Heterocyclic Chemistry I (1984) Comprehensive Heterocyclic Chemistry II (1996) Comprehensive Heterocyclic Chemistry III (2008) Comprehensive Organic Functional Group Transformations I (1995) Compreh...

  16. Reinventing Chemistry

    OpenAIRE

    Whitesides, George McClelland

    2015-01-01

    Chemistry is in a period of change, from an era focused on molecules and reactions, to one in which manipulations of systems of molecules and reactions will be essential parts of controlling larger systems. This Essay traces paths from the past to possible futures.

  17. Chemistry Notes

    Science.gov (United States)

    School Science Review, 1972

    1972-01-01

    Short articles on the kinetics of the hydrogen peroxide-iodide ion reaction, simulation of fluidization catalysis, the use of Newman projection diagrams to represent steric relationships in organic chemistry, the use of synthetic substrates for proteolytic enzyme reactions, and two simple clock reactions"--hydrolysis of halogenoalkanes and…

  18. Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

    Science.gov (United States)

    Andersen, A.; Govind, N.; Laskin, A.

    2017-12-01

    Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

  19. Chemistry Teachers' Views of Creativity

    Science.gov (United States)

    Akkanat, Çigdem; Gökdere, Murat

    2015-01-01

    The purpose of this study was to determine chemistry teachers' views of creativity. In this study, phenomenology method, one of the qualitative research patterns, was used. The participants of this study were 13 chemistry teachers working in Amasya. A semi-structured interview form was used for data collection. By using NVivo 9 qualitative…

  20. On quantum effects in the dynamics of macroscopic test masses

    International Nuclear Information System (INIS)

    Mueller-Ebhardt, Helge

    2009-01-01

    This thesis provides theoretically a link between the increase of the sensitivity of gravitational-wave detectors and the possibility of preparing macroscopic quantum states in such detectors. In the first part of this thesis, we theoretically explore the quantum measurement noise of an optical speed meter topology, the Sagnac interferometer, equipped with an additional detuned cavity at the output port. This detuned signal-recycling technique was already investigated when applying it to a Michelson interferometer and is used in the gravitational-wave detector GEO600. Together with the quantum noise analysis of the simple Sagnac interferometer, it is the basis of our study: we optimize the Sagnac interferometer's sensitivity towards the detection of a certain gravitational-wave source in the vicinity of a realistic classical noise environment. Motivated by the fact that the Michelson interferometer, as a position meter, with detuned signal-recycling can transduce the gravitational-wave strain into real mirror motion, we compare the transducer effect in a speed and in a position meter. Furthermore, we theoretically investigate the conditional output squeezing of a cavity which is detuned with respect to its carrier and its subcarrier. Therewith we pursue the theoretical analysis of the ponderomotive squeezer. With the knowledge gained in the first part about the quantum measurement process in laser interferometers, the second part of this thesis comprises a theoretical analysis of the conditonal state in positon and momentum of the interferometer's test masses. We motivate not to obtain the conditional states from a stochastic master equation but with the help of the so-called Wiener filtering method. Using this method, we calculate the most general expression for the conditional covariance matrix of the Gaussian state of a test mass under any linear Markovian measurement process. Then we specify to the interferometry and theoretically show under which circumstances

  1. Chemistry-nuclear chemistry division. Progress report, October 1979-September 1980

    International Nuclear Information System (INIS)

    Ryan, R.R.

    1981-05-01

    This report presents the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, element migration and fixation, inorganic chemistry, isotope separation and analysis, atomic and molecular collisions, molecular spectroscopy, muonic x rays, nuclear cosmochemistry, nuclear structure and reactions, radiochemical separations, theoretical chemistry, and unclassified weapons research

  2. Chemistry-nuclear chemistry division. Progress report, October 1979-September 1980

    Energy Technology Data Exchange (ETDEWEB)

    Ryan, R.R. (comp.)

    1981-05-01

    This report presents the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, element migration and fixation, inorganic chemistry, isotope separation and analysis, atomic and molecular collisions, molecular spectroscopy, muonic x rays, nuclear cosmochemistry, nuclear structure and reactions, radiochemical separations, theoretical chemistry, and unclassified weapons research.

  3. Solvent effects in chemistry

    CERN Document Server

    Buncel, Erwin

    2015-01-01

    This book introduces the concepts, theory and experimental knowledge concerning solvent effects on the rate and equilibrium of chemical reactions of all kinds.  It begins with basic thermodynamics and kinetics, building on this foundation to demonstrate how a more detailed understanding of these effects may be used to aid in determination of reaction mechanisms, and to aid in planning syntheses. Consideration is given to theoretical calculations (quantum chemistry, molecular dynamics, etc.), to statistical methods (chemometrics), and to modern day concerns such as ""green"" chemistry, where ut

  4. Study of the Effect of Grafting Method on Surface Polarity of Tempo-Oxidized Nanocellulose Using Polycaprolactone as the Modifying Compound: Esterification versus Click-Chemistry

    Directory of Open Access Journals (Sweden)

    Abdelhaq Benkaddour

    2013-12-01

    Full Text Available Esterification and click-chemistry were evaluated as surface modification treatments for TEMPO-oxidized nanocelluloses (TONC using Polycaprolactone-diol (PCL as modifying compound in order to improve the dispersion of nanofibers in organic media. These two grafting strategies were analyzed and compared. The first consists of grafting directly the PCL onto TONC, and was carried out by esterification between hydroxyl groups of PCL and carboxyl groups of TONC. The second strategy known as click-chemistry is based on the 1,3-dipolar cycloaddition reaction between azides and alkyne terminated moieties to form the triazole ring between PCL and TONC. The grafted samples were characterized by transmission electron microscopy (TEM, Fourier transform infrared spectroscopy (FTIR, X-ray photoelectron spectroscopy (XPS, and Thermogravimetry analysis (TGA. Further, the effects of the two treatments on the surface hydrophobization of TONC were investigated by contact angle measurements. The results show that both methods confirm the success of such a modification and the click reaction was significantly more effective than esterification.

  5. Introduction to nuclear chemistry

    International Nuclear Information System (INIS)

    Lieser, K.H.

    1980-01-01

    The study in this book begins with the periodic system of elements (chapter 1). The physical fundamentals necessary to understand nuclear chemistry are dealt with in chapter 2. Chapter 3 and 4 treat the influence of the mass number on the chemical behaviour (isotope effect) and the isotope separation methods thus based on this effect. A main topic is studied in chapter 5, the laws of radioactive decay, a second main topic is dealt with in chapter 8, nuclear reactions. The chemical effects of nuclear reactions are treated on their own chapter 9. Radiochemical reactions which are partly closely linked to the latter are only briefly discussed in chapter 10. The following chapters discuss the various application fields of nuclear chemistry. The large apparatus indispensable for nuclear chemistry is dealt with in a special chapter (chapter 12). Chapter 15 summarizes the manifold applications. (orig.) [de

  6. Wave speeds in the macroscopic extended model for ultrarelativistic gases

    Energy Technology Data Exchange (ETDEWEB)

    Borghero, F., E-mail: borghero@unica.it [Dip. Matematica e Informatica, Università di Cagliari, Via Ospedale 72, 09124 Cagliari (Italy); Demontis, F., E-mail: fdemontis@unica.it [Dip. Matematica, Università di Cagliari, Viale Merello 92, 09123 Cagliari (Italy); Pennisi, S., E-mail: spennisi@unica.it [Dip. Matematica, Università di Cagliari, Via Ospedale 72, 09124 Cagliari (Italy)

    2013-11-15

    Equations determining wave speeds for a model of ultrarelativistic gases are investigated. This model is already present in literature; it deals with an arbitrary number of moments and it was proposed in the context of exact macroscopic approaches in Extended Thermodynamics. We find these results: the whole system for the determination of the wave speeds can be divided into independent subsystems which are expressed by linear combinations, through scalar coefficients, of tensors all of the same order; some wave speeds, but not all of them, are expressed by square roots of rational numbers; finally, we prove that these wave speeds for the macroscopic model are the same of those furnished by the kinetic model.

  7. Problems related to macroscopic electric fields in the magnetosphere

    International Nuclear Information System (INIS)

    Faelthammar, C.

    1977-01-01

    The macroscopic electric fields in the magnetosphere originate from internal as well as external sources. The fields are intimately coupled with the dynamics of magnetospheric plasma convection. They also depend on the complicated electrical properties of the hot collisionless plasma. Macroscopic electric fields are responsible for some important kinds of energization of charged particles that take place in the magnetosphere and affect not only particles of auroral energy but also, by multistep processes, trapped high-energy particles. A particularly interesting feature of magnetospheric electric fields is that they can have substantial components along the geomagnetic field, as has recently been confirmed by observations. Several physical mechanisms have been identified by which such electric fields can be supported even when collisions between particles are negligible. Comments are made on the magnetic mirror effect, anomalous resistivity, the collisionless thermoelectric effect, and electric double layers, emphasizing key features and differences and their significance in the light of recent observational data

  8. Chemistry and physics

    International Nuclear Information System (INIS)

    Broerse, J.J.; Barendsen, G.W.; Kal, H.B.; Kogel, A.J. van der

    1983-01-01

    This book contains the extended abstracts of the contributions of the poster workshop sessions on chemistry and physics of the 7th international congress of radiation research. They cover the following main topics: primary processes in radiation physics and chemistry, general chemistry in radiation chemistry, DNA and model systems in radiation chemistry, molecules of biological interest in radiation chemistry, techniques in radiation chemistry, hot atom chemistry. refs.; figs.; tabs

  9. Macroscopic phase separation in high-temperature superconductors

    Science.gov (United States)

    Wen, Hai-Hu

    2000-01-01

    High-temperature superconductivity is recovered by introducing extra holes to the Cu-O planes, which initially are insulating with antiferromagnetism. In this paper I present data to show the macroscopic electronic phase separation that is caused by either mobile doping or electronic instability in the overdoped region. My results clearly demonstrate that the electronic inhomogeneity is probably a general feature of high-temperature superconductors. PMID:11027323

  10. Negative heat capacity at phase-separation in macroscopic systems

    OpenAIRE

    Gross, D. H. E.

    2005-01-01

    Systems with long-range as well with short-range interactions should necessarily have a convex entropy S(E) at proper phase transitions of first order, i.e. when a separation of phases occurs. Here the microcanonical heat capacity c(E)= -\\frac{(\\partial S/\\partial E)^2}{\\partial^2S/\\partial E^2} is negative. This should be observable even in macroscopic systems when energy fluctuations with the surrounding world can be sufficiently suppressed.

  11. Extension of Seismic Scanning Tunneling Macroscope to Elastic Waves

    KAUST Repository

    Tarhini, Ahmad

    2017-11-06

    The theory for the seismic scanning tunneling macroscope is extended from acoustic body waves to elastic body-wave propagation. We show that, similar to the acoustic case, near-field superresolution imaging from elastic body waves results from the O(1/R) term, where R is the distance between the source and near-field scatterer. The higher-order contributions R−n for n>1 are cancelled in the near-field region for a point source with normal stress.

  12. A macroscopic model for magnetic shape-memory single crystals

    Czech Academy of Sciences Publication Activity Database

    Bessoud, A. L.; Kružík, Martin; Stefanelli, U.

    2013-01-01

    Roč. 64, č. 2 (2013), s. 343-359 ISSN 0044-2275 R&D Projects: GA AV ČR IAA100750802; GA ČR GAP201/10/0357 Institutional support: RVO:67985556 Keywords : magnetostriction * evolution Subject RIV: BA - General Mathematics Impact factor: 1.214, year: 2013 http://library.utia.cas.cz/separaty/2012/MTR/kruzik-a macroscopic model for magnetic shape- memory single crystals.pdf

  13. Extension of Seismic Scanning Tunneling Macroscope to Elastic Waves

    KAUST Repository

    Tarhini, Ahmad; Guo, Bowen; Dutta, Gaurav; Schuster, Gerard T.

    2017-01-01

    The theory for the seismic scanning tunneling macroscope is extended from acoustic body waves to elastic body-wave propagation. We show that, similar to the acoustic case, near-field superresolution imaging from elastic body waves results from the O(1/R) term, where R is the distance between the source and near-field scatterer. The higher-order contributions R−n for n>1 are cancelled in the near-field region for a point source with normal stress.

  14. Toward a superconducting quantum computer. Harnessing macroscopic quantum coherence.

    Science.gov (United States)

    Tsai, Jaw-Shen

    2010-01-01

    Intensive research on the construction of superconducting quantum computers has produced numerous important achievements. The quantum bit (qubit), based on the Josephson junction, is at the heart of this research. This macroscopic system has the ability to control quantum coherence. This article reviews the current state of quantum computing as well as its history, and discusses its future. Although progress has been rapid, the field remains beset with unsolved issues, and there are still many new research opportunities open to physicists and engineers.

  15. Pseudo-Goldstone bosons and new macroscopic forces

    International Nuclear Information System (INIS)

    Hill, C.T.; Ross, G.G.

    1988-01-01

    Pseudoscalar Goldstone bosons may readily be associated with weakly, explicitly broken symmetries giving them mixed CP quantum numbers. In general this leads to scalar couplings to nucleons and leptons, which produces coherent long range forces. This can naturally accommodate detectable long range macroscopic forces mediated by bosons completely consistent with conventional cosmological limits, e.g., new interactions with the range of present 'fifth force' searches which probe a scale of new physics of f ≅ 10 14 GeV. (orig.)

  16. Macroscopic quantum electrodynamics of high-Q cavities

    International Nuclear Information System (INIS)

    Khanbekyan, Mikayel

    2009-01-01

    In this thesis macroscopic quantum electrodynamics in linear media was applied in order to develop an universally valid quantum theory for the description of the interaction of the electromagnetic field with atomic sources in high-Q cavities. In this theory a complete description of the characteristics of the emitted radiation is given. The theory allows to show the limits of the applicability of the usually applied theory. In order to establish an as possible generally valid theory first the atom-field interaction was studied in the framework of macroscopic quantum electrodynamics in dispersive and absorptive media. In order to describe the electromagnetic field from Maxwell's equations was started, whereby the noise-current densities, which are connected with the absorption of the medium, were included. The solution of these equations expresses the electromagnetic field variables by the noise-current densities by means of Green's tensor of the macroscopic Maxwell equations. The explicit quantization is performed by means of the noise-current densities, whereby a diagonal Hamiltonian is introduced, which then guarantees the time development according to Maxwell's equation and the fulfillment of the fundamental simultaneous commutation relations of the field variables. In the case of the interaction of the medium-supported field with atoms the Hamiltonian must be extended by atom-field interactions energies, whereby the canonical coupling schemes of the minimal or multipolar coupling can be used. The dieelectric properties of the material bodies as well as their shape are coded in the Green tensor of the macroscopic Maxwell equations. As preparing step first the Green tensor was specified in order to derive three-dimensional input-output relations for the electromagnetic field operators on a plane multilayer structure. Such a general dewscription of the electromagnetic field allows the inclusion both of dispersion and absorption of the media and the possible

  17. Fine chemistry

    International Nuclear Information System (INIS)

    Laszlo, P.

    1988-01-01

    The 1988 progress report of the Fine Chemistry laboratory (Polytechnic School, France) is presented. The research programs are centered on the renewal of the organic chemistry most important reactions and on the invention of new, highly efficient and highly selective reactions, by applying low cost reagents and solvents. An important research domain concerns the study and fabrication of new catalysts. They are obtained by means of the reactive sputtering of the metals and metal oxydes thin films. The Monte Carlo simulations of the long-range electrostatic interaction in a clay and the obtention of acrylamides from anhydrous or acrylic ester are summarized. Moreover, the results obtained in the field of catalysis are also given. The published papers and the congress communications are included [fr

  18. Macroscopic quantum mechanics: theory and experimental concepts of optomechanics

    International Nuclear Information System (INIS)

    Chen Yanbei

    2013-01-01

    Rapid experimental progress has recently allowed the use of light to prepare macroscopic mechanical objects into nearly pure quantum states. This research field of quantum optomechanics opens new doors towards testing quantum mechanics, and possibly other laws of physics, in new regimes. In the first part of this article, I will review a set of techniques of quantum measurement theory that are often used to analyse quantum optomechanical systems. Some of these techniques were originally designed to analyse how a classical driving force passes through a quantum system, and can eventually be detected with an optimal signal-to-noise ratio—while others focus more on the quantum-state evolution of a mechanical object under continuous monitoring. In the second part of this article, I will review a set of experimental concepts that will demonstrate quantum mechanical behaviour of macroscopic objects—quantum entanglement, quantum teleportation and the quantum Zeno effect. Taking the interplay between gravity and quantum mechanics as an example, I will review a set of speculations on how quantum mechanics can be modified for macroscopic objects, and how these speculations—and their generalizations—might be tested by optomechanics. (invited review)

  19. The mirrors model: macroscopic diffusion without noise or chaos

    International Nuclear Information System (INIS)

    Chiffaudel, Yann; Lefevere, Raphaël

    2016-01-01

    Before stating our main result, we first clarify through classical examples the status of the laws of macroscopic physics as laws of large numbers. We next consider the mirrors model in a finite d-dimensional domain and connected to particles reservoirs at fixed chemical potentials. The dynamics is purely deterministic and non-ergodic but takes place in a random environment. We study the macroscopic current of particles in the stationary regime. We show first that when the size of the system goes to infinity, the behaviour of the stationary current of particles is governed by the proportion of orbits crossing the system. This allows us to formulate a necessary and sufficient condition on the distribution of the set of orbits that ensures the validity of Fick’s law. Using this approach, we show that Fick’s law relating the stationary macroscopic current of particles to the concentration difference holds in three dimensions and above. The negative correlations between crossing orbits play a key role in the argument. (letter)

  20. Stochastic and Macroscopic Thermodynamics of Strongly Coupled Systems

    Directory of Open Access Journals (Sweden)

    Christopher Jarzynski

    2017-01-01

    Full Text Available We develop a thermodynamic framework that describes a classical system of interest S that is strongly coupled to its thermal environment E. Within this framework, seven key thermodynamic quantities—internal energy, entropy, volume, enthalpy, Gibbs free energy, heat, and work—are defined microscopically. These quantities obey thermodynamic relations including both the first and second law, and they satisfy nonequilibrium fluctuation theorems. We additionally impose a macroscopic consistency condition: When S is large, the quantities defined within our framework scale up to their macroscopic counterparts. By satisfying this condition, we demonstrate that a unifying framework can be developed, which encompasses both stochastic thermodynamics at one end, and macroscopic thermodynamics at the other. A central element in our approach is a thermodynamic definition of the volume of the system of interest, which converges to the usual geometric definition when S is large. We also sketch an alternative framework that satisfies the same consistency conditions. The dynamics of the system and environment are modeled using Hamilton’s equations in the full phase space.

  1. Macroscopic description of the limb muscles of Tupinambis merianae

    Directory of Open Access Journals (Sweden)

    Juliana Barbosa Casals

    2012-03-01

    Full Text Available Tegu lizard (Tupinambis merianae belongs to the Teiidae family. It is distributed throughout the Americas, with many species, including Brazilian ones. They are from the Tupinambis genus, the largest representatives of the Teiidae family. For this study three animals (run over coming from donation were used. The dissected lizards were fixed in 10%, formaldehyde, and the macroscopic analysis was carried out in a detailed and photo documented way, keeping the selected structures “in situ”. This paper had as its main aim contributing to the macroscopic description of the chest myology, as well as the thoracic and pelvic limbs of the lizard T. merianae. The results obtained from this research were compared to authors who have studied animals from the same Reptilia class. Thus, we conclude that our macroscopic results are similar to those already described by the researchers Hildebrand (1995, Moro and Abdala (2004 and Abdala and Diogo (2010. We should highlight that the knowledge on anatomy has importance and applications to various areas within Biology, contributing in a substantial way to the areas of human health and technology.

  2. A comparative study of the effect of α-, β-, and γ-cyclodextrins as stabilizing agents in the synthesis of silver nanoparticles using a green chemistry method

    Energy Technology Data Exchange (ETDEWEB)

    Suárez-Cerda, Javier [Centro de Graduados e Investigación, Instituto Tecnológico de Tijuana, Apartado Postal 1166, Tijuana, B. C. (Mexico); Nuñez, Gabriel Alonso [Centro de Nanociencia y Nanotecnología de la UNAM, CNyN, Km. 107 Carretera Tijuana-Ensenada, C.P. 22860 Ensenada, B. C. (Mexico); Espinoza-Gómez, Heriberto [Facultad de Ciencias Químicas e Ingeniería, UABC, Calzada Universidad 14418 Parque Industrial Internacional, C.P. 22390 Tijuana, B.C. (Mexico); Flores-López, Lucía Z., E-mail: lzflores@hotmail.com [Centro de Graduados e Investigación, Instituto Tecnológico de Tijuana, Apartado Postal 1166, Tijuana, B. C. (Mexico)

    2014-10-01

    This paper describes the effect of different types of cyclodextrins (CDs) in the synthesis of silver nanoparticles (Ag-NPs), using an easy green chemistry method. The Ag-NPs were obtained using an aqueous silver nitrate solution (AgNO{sub 3}) with α-, β-, or γ-CDs (aqueous solutions) as stabilizing agents, employing the chemical reduction method with citric acid as a reducing agent. A comparative study was done to determine which cyclodextrin (CD) was the best stabilizing agent, and we found out that β-CD was the best due to the number of glucopyranose units in its structure. The formation of the Ag-NPs was demonstrated by analysis of UV–vis spectroscopy, atomic force microscopy (AFM), scanning electron microscopy–energy dispersive spectroscopy (SEM–EDS) and transmission electron microscopy (TEM). SEM–EDS showed the formation of a cluster with a significant amount of silver, for β-CD-Ag-NPs, spherical agglomerates can be observed. However, for α-, γ-CD, the agglomerates do not have a specific form, but their appearance is porous. TEM analysis shows spherical nanoparticles in shape and size between ∼ 0.5 to 7 nm. The clear lattice fringes in TEM images and the typical selected area electron diffraction (SAED) pattern, showed that the Ag-NPs obtained were highly crystalline with a face cubic center structure (FCC). - Highlights: • We report a green chemistry method for silver nanoparticles (Ag-NPs) synthesis. • We study the effect of cyclodextrin type on the silver nanoparticles (Ag-NPs) synthesis. • The silver nanoparticles (Ag-NPs) characterization were done by UV–vis, AFM, SEM–EDS, and TEM. • The Ag-NPs obtained have a face cubic center structure (FCC). • The nanoparticles obtained are spherical in shape and between ∼ 0.5 and 7 nm in size.

  3. A comparative study of the effect of α-, β-, and γ-cyclodextrins as stabilizing agents in the synthesis of silver nanoparticles using a green chemistry method

    International Nuclear Information System (INIS)

    Suárez-Cerda, Javier; Nuñez, Gabriel Alonso; Espinoza-Gómez, Heriberto; Flores-López, Lucía Z.

    2014-01-01

    This paper describes the effect of different types of cyclodextrins (CDs) in the synthesis of silver nanoparticles (Ag-NPs), using an easy green chemistry method. The Ag-NPs were obtained using an aqueous silver nitrate solution (AgNO 3 ) with α-, β-, or γ-CDs (aqueous solutions) as stabilizing agents, employing the chemical reduction method with citric acid as a reducing agent. A comparative study was done to determine which cyclodextrin (CD) was the best stabilizing agent, and we found out that β-CD was the best due to the number of glucopyranose units in its structure. The formation of the Ag-NPs was demonstrated by analysis of UV–vis spectroscopy, atomic force microscopy (AFM), scanning electron microscopy–energy dispersive spectroscopy (SEM–EDS) and transmission electron microscopy (TEM). SEM–EDS showed the formation of a cluster with a significant amount of silver, for β-CD-Ag-NPs, spherical agglomerates can be observed. However, for α-, γ-CD, the agglomerates do not have a specific form, but their appearance is porous. TEM analysis shows spherical nanoparticles in shape and size between ∼ 0.5 to 7 nm. The clear lattice fringes in TEM images and the typical selected area electron diffraction (SAED) pattern, showed that the Ag-NPs obtained were highly crystalline with a face cubic center structure (FCC). - Highlights: • We report a green chemistry method for silver nanoparticles (Ag-NPs) synthesis. • We study the effect of cyclodextrin type on the silver nanoparticles (Ag-NPs) synthesis. • The silver nanoparticles (Ag-NPs) characterization were done by UV–vis, AFM, SEM–EDS, and TEM. • The Ag-NPs obtained have a face cubic center structure (FCC). • The nanoparticles obtained are spherical in shape and between ∼ 0.5 and 7 nm in size

  4. Radioanalytical chemistry

    International Nuclear Information System (INIS)

    1982-01-01

    The bibliography of Hungarian literature in the field of radioanalytical chemistry covers the four-year period 1976-1979. The list of papers contains 290 references in the alphabetical order of the first authors. The majority of the titles belongs to neutron activation analysis, labelling, separation and determination of radioactive isotopes. Other important fields like radioimmunoassay, environmental protection etc. are covered as well. (Sz.J.)

  5. Industrial chemistry engineering

    International Nuclear Information System (INIS)

    1993-01-01

    This book on industrial chemistry engineering is divided in two parts. The first part deals with industrial chemistry, inorganic industrial chemistry, organic industrial chemistry, analytical chemistry and practical questions. The last parts explain the chemical industry, a unit parts and thermodynamics in chemical industry and reference. It reveals the test subjects for the industrial chemistry engineering with a written examination and practical skill.

  6. Computational chemistry

    Science.gov (United States)

    Arnold, J. O.

    1987-01-01

    With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

  7. Green chemistry

    International Nuclear Information System (INIS)

    Warner, John C.; Cannon, Amy S.; Dye, Kevin M.

    2004-01-01

    A grand challenge facing government, industry, and academia in the relationship of our technological society to the environment is reinventing the use of materials. To address this challenge, collaboration from an interdisciplinary group of stakeholders will be necessary. Traditionally, the approach to risk management of materials and chemicals has been through inerventions intended to reduce exposure to materials that are hazardous to health and the environment. In 1990, the Pollution Prevention Act encouraged a new tact-elimination of hazards at the source. An emerging approach to this grand challenge seeks to embed the diverse set of environmental perspectives and interests in the everyday practice of the people most responsible for using and creating new materials--chemists. The approach, which has come to be known as Green Chemistry, intends to eliminate intrinsic hazard itself, rather than focusing on reducing risk by minimizing exposure. This chapter addresses the representation of downstream environmental stakeholder interests in the upstream everyday practice that is reinventing chemistry and its material inputs, products, and waste as described in the '12 Principles of Green Chemistry'

  8. Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.

    Science.gov (United States)

    Nakatsuji, Hiroshi

    2012-09-18

    Just as Newtonian law governs classical physics, the Schrödinger equation (SE) and the relativistic Dirac equation (DE) rule the world of chemistry. So, if we can solve these equations accurately, we can use computation to predict chemistry precisely. However, for approximately 80 years after the discovery of these equations, chemists believed that they could not solve SE and DE for atoms and molecules that included many electrons. This Account reviews ideas developed over the past decade to further the goal of predictive quantum chemistry. Between 2000 and 2005, I discovered a general method of solving the SE and DE accurately. As a first inspiration, I formulated the structure of the exact wave function of the SE in a compact mathematical form. The explicit inclusion of the exact wave function's structure within the variational space allows for the calculation of the exact wave function as a solution of the variational method. Although this process sounds almost impossible, it is indeed possible, and I have published several formulations and applied them to solve the full configuration interaction (CI) with a very small number of variables. However, when I examined analytical solutions for atoms and molecules, the Hamiltonian integrals in their secular equations diverged. This singularity problem occurred in all atoms and molecules because it originates from the singularity of the Coulomb potential in their Hamiltonians. To overcome this problem, I first introduced the inverse SE and then the scaled SE. The latter simpler idea led to immediate and surprisingly accurate solution for the SEs of the hydrogen atom, helium atom, and hydrogen molecule. The free complement (FC) method, also called the free iterative CI (free ICI) method, was efficient for solving the SEs. In the FC method, the basis functions that span the exact wave function are produced by the Hamiltonian of the system and the zeroth-order wave function. These basis functions are called complement

  9. Solvable Quantum Macroscopic Motions and Decoherence Mechanisms in Quantum Mechanics on Nonstandard Space

    Science.gov (United States)

    Kobayashi, Tsunehiro

    1996-01-01

    Quantum macroscopic motions are investigated in the scheme consisting of N-number of harmonic oscillators in terms of ultra-power representations of nonstandard analysis. Decoherence is derived from the large internal degrees of freedom of macroscopic matters.

  10. Effect of Synthesis Parameters on the Structure and Magnetic Properties of Magnetic Manganese Ferrite/Silver Composite Nanoparticles Synthesized by Wet Chemistry Method

    DEFF Research Database (Denmark)

    Huy, L.T.; Tam, L.T.; Phan, V.N.

    2016-01-01

    In the present work, magnetic manganese ferrite/silver (MnFe2O4-Ag) composite nanoparticles were synthesized by wet chemistry method. This synthesis process consists of two steps: first, the seed of manganese ferrite nanoparticles (MnFe2O4 NPs) was prepared by a coprecipitationmethod; second......, growth of silver nanoparticles (AgNPs) on the MnFe2O4 seed by modified photochemical reaction. We have conducted systematically the effects of synthesis parameters such as pH value, synthesis time, precursor salts concentration, mass ratio and stabilizing agents on the structure and magnetic properties......-prepared MnFe2O4-Ag magnetic nanocomposites display excellent properties of high crystallinity, long-term aggregation stability in aqueous medium, large saturation magnetization in the range of 15-20 emu/g, and small sizes of Ag-NPs similar to 20 nm. These exhibited properties made the MnFe2O4-Ag...

  11. comparative assessment of university chemistry undergraduate

    African Journals Online (AJOL)

    Temechegn

    The areas of chemistry covered are Introductory, Inorganic, Physical, Organic, and Quantum and ... various specialisations like Pure and Applied Chemistry, Analytical ... even engineering disciplines, a degree in chemistry can be the starting point. .... It is also to show the relevance of the instructional methods relative to the.

  12. Green Chemistry Metrics with Special Reference to Green Analytical Chemistry

    Directory of Open Access Journals (Sweden)

    Marek Tobiszewski

    2015-06-01

    Full Text Available The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-established and recently developed green analytical chemistry metrics, including NEMI labeling and analytical Eco-scale, are presented. Additionally, this paper focuses on the possibility of the use of multivariate statistics in evaluation of environmental impact of analytical procedures. All the above metrics are compared and discussed in terms of their advantages and disadvantages. The current needs and future perspectives in green chemistry metrics are also discussed.

  13. Green Chemistry Metrics with Special Reference to Green Analytical Chemistry.

    Science.gov (United States)

    Tobiszewski, Marek; Marć, Mariusz; Gałuszka, Agnieszka; Namieśnik, Jacek

    2015-06-12

    The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-established and recently developed green analytical chemistry metrics, including NEMI labeling and analytical Eco-scale, are presented. Additionally, this paper focuses on the possibility of the use of multivariate statistics in evaluation of environmental impact of analytical procedures. All the above metrics are compared and discussed in terms of their advantages and disadvantages. The current needs and future perspectives in green chemistry metrics are also discussed.

  14. Accuracy of some routine method used in clinical chemistry as judged by isotope dilution-mass spectrometry

    International Nuclear Information System (INIS)

    Bjoerkhem, I.; Bergman, A.; Falk, O.; Kallner, A.; Lantto, O.; Svensson, L.; Akerloef, E.; Blomstrand, R.

    1981-01-01

    Serum from patients was pooled, filtered, dispensed, and frozen. This pooled specimen was used for accuracy control in 64 participating laboratories in Sweden. Mean values (state-of-the-art values) were obtained for creatinine, cholesterol, glucose, urea, uric acid, and cortisol. These values were compared with values obtained with highly accurate reference methods based on isotope dilution-mass spectrometry. Differences were marked in the case of determination of creatinine and cortisol. Concerning the other components, the differences between the state-of-the-art value and the values obtained with the reference methods were negligible. Moreover, the glucose oxidase and the oxime methods for determination of glucose and urea were found to give significantly lower values than the hexokinase and urease methods, respectively. Researchers conclude that methods with a higher degree of accuracy are required for routine determination of creatinine and cortisol

  15. Determination of crystallographic and macroscopic orientation of planar structures in TEM

    DEFF Research Database (Denmark)

    Huang, X.; Liu, Q.

    1998-01-01

    With the aid of a double-tilt holder in a transmission electron microscope (TEM), simple methods are described for determination of the crystallographic orientation of a planar structure and for calculation of the macroscopic orientation of the planar structure. The correlation between a planar...... structure and a crystallographic plane can be found by comparing the differences in their trace directions on the projection plane and inclination angles with respect to that plane. The angles between the traces of planar structures and the sample axis measured from the TEM micrographs, which have been...

  16. Eleventh international symposium on radiopharmaceutical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-12-31

    This document contains abstracts of papers which were presented at the Eleventh International Symposium on Radiopharmaceutical Chemistry. Sessions included: radiopharmaceuticals for the dopaminergic system, strategies for the production and use of labelled reactive small molecules, radiopharmaceuticals for measuring metabolism, radiopharmaceuticals for the serotonin and sigma receptor systems, labelled probes for molecular biology applications, radiopharmaceuticals for receptor systems, radiopharmaceuticals utilizing coordination chemistry, radiolabelled antibodies, radiolabelling methods for small molecules, analytical techniques in radiopharmaceutical chemistry, and analytical techniques in radiopharmaceutical chemistry.

  17. Eleventh international symposium on radiopharmaceutical chemistry

    International Nuclear Information System (INIS)

    1995-01-01

    This document contains abstracts of papers which were presented at the Eleventh International Symposium on Radiopharmaceutical Chemistry. Sessions included: radiopharmaceuticals for the dopaminergic system, strategies for the production and use of labelled reactive small molecules, radiopharmaceuticals for measuring metabolism, radiopharmaceuticals for the serotonin and sigma receptor systems, labelled probes for molecular biology applications, radiopharmaceuticals for receptor systems, radiopharmaceuticals utilizing coordination chemistry, radiolabelled antibodies, radiolabelling methods for small molecules, analytical techniques in radiopharmaceutical chemistry, and analytical techniques in radiopharmaceutical chemistry

  18. In regard to the question of macroscopic differential diagnosis of alcoholic and dilated cardiomyopathy

    Directory of Open Access Journals (Sweden)

    O. V. Sokolova

    2014-01-01

    Full Text Available The differential diagnosis of alcoholic and dilated cardiomyopathy according to the macroscopic data is represented in the article. The identity of macroscopic changes of heart, related to alcoholic and dilated cardiomyopathy, cannot diagnose these diseases based on the macroscopic characteristics; especially if there are no other visceral manifestations typical for chronic alcoholism.

  19. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  20. Elucidation of molecular kinetic schemes from macroscopic traces using system identification.

    Directory of Open Access Journals (Sweden)

    Miguel Fribourg

    2017-02-01

    Full Text Available Overall cellular responses to biologically-relevant stimuli are mediated by networks of simpler lower-level processes. Although information about some of these processes can now be obtained by visualizing and recording events at the molecular level, this is still possible only in especially favorable cases. Therefore the development of methods to extract the dynamics and relationships between the different lower-level (microscopic processes from the overall (macroscopic response remains a crucial challenge in the understanding of many aspects of physiology. Here we have devised a hybrid computational-analytical method to accomplish this task, the SYStems-based MOLecular kinetic scheme Extractor (SYSMOLE. SYSMOLE utilizes system-identification input-output analysis to obtain a transfer function between the stimulus and the overall cellular response in the Laplace-transformed domain. It then derives a Markov-chain state molecular kinetic scheme uniquely associated with the transfer function by means of a classification procedure and an analytical step that imposes general biological constraints. We first tested SYSMOLE with synthetic data and evaluated its performance in terms of its rate of convergence to the correct molecular kinetic scheme and its robustness to noise. We then examined its performance on real experimental traces by analyzing macroscopic calcium-current traces elicited by membrane depolarization. SYSMOLE derived the correct, previously known molecular kinetic scheme describing the activation and inactivation of the underlying calcium channels and correctly identified the accepted mechanism of action of nifedipine, a calcium-channel blocker clinically used in patients with cardiovascular disease. Finally, we applied SYSMOLE to study the pharmacology of a new class of glutamate antipsychotic drugs and their crosstalk mechanism through a heteromeric complex of G protein-coupled receptors. Our results indicate that our methodology

  1. Macroscopic Study of the Isthmus of the Thyroid Gland in Bangladeshi People: A Postmortem Study

    Directory of Open Access Journals (Sweden)

    Fakhrul Amin Mohammad Hasanul Banna

    2017-01-01

    Full Text Available Background: The position and size of isthmus of thyroid gland varies considerably in human with age, sex, physiologic state, race and geographical location and sometimes the isthmus may be absent. So this study was designed to find out the macroscopic differences in isthmus of thyroid gland of different age and sex groups in Bangladeshi people. Objective: To record the macroscopic characteristics of isthmus of thyroid gland with advancing age in both sexes with a view to help establishing normal standard of Bangladeshi people. Materials and Methods: This descriptive cross-sectional study was carried out on 54 autopsied human thyroid glands aged 5 to 65 years. Thyroid glands were collected from unclaimed dead bodies autopsied in the morgue of Sylhet M. A. G. Osmani Medical College, Sylhet. The collected specimens were divided into groups –– A (20 years and below, B (21 to 50 years and C (50 years and above. All specimens were examined morphologically by careful gross dissection method. Results: The isthmus was absent in 5.56% cases. In most of the cases (35.29% it was against the 1st–4th tracheal rings. There was significant difference in length between Group A and Group C (p<0.05 and in breadth between Group A and Group C and between Group B and Group C (p<0.05. No significant difference was found in length, breadth and thickness of isthmus of the thyroid gland between males and females. Conclusion: The presence or absence, positional change and variation in gross dimension of isthmus of thyroid gland were evident in human. The macroscopic difference was found with increasing age but not with sex.

  2. Solution chemistry

    Energy Technology Data Exchange (ETDEWEB)

    None

    1973-07-01

    Research progress is reported on studies in heavy element chemistry. Topics considered are: synergistic complexes of plutonyl ion; water uptake in synergistic systems; formation constants of some uranyl BETA -diketone complexes; thermodynamic acid dissociation constants of BETA -diketones; thermodynamic formation constants of uranyl BETA -diketonates; thiocyanate complexes of some trivalent lanthanides and actinides; stability constants of actinide complexes using dinonyl naphthalenesulfonic acid extraction; TBP extraction of actinides; stability constants of complexes of Pu(III) with 5- sulfosalicycllc acid; and solvent extraction behavior of Pu( VII). (DHM)

  3. Interstellar chemistry.

    Science.gov (United States)

    Klemperer, William

    2006-08-15

    In the past half century, radioastronomy has changed our perception and understanding of the universe. In this issue of PNAS, the molecular chemistry directly observed within the galaxy is discussed. For the most part, the description of the molecular transformations requires specific kinetic schemes rather than chemical thermodynamics. Ionization of the very abundant molecular hydrogen and atomic helium followed by their secondary reactions is discussed. The rich variety of organic species observed is a challenge for complete understanding. The role and nature of reactions involving grain surfaces as well as new spectroscopic observations of interstellar and circumstellar regions are topics presented in this special feature.

  4. Theory of Hydrogen Storage: A New Strategy within Organometallic Chemistry

    Science.gov (United States)

    Zhao, Yufeng

    2006-03-01

    As one of the most vigorous fields in modern chemistry, organometallic chemistry has made vast contributions to a broad variety of technological fields including catalysis, light emitters, molecular devices, liquid crystals, and even superconductivity. Here we show that organometallic chemistry in nanoscale could be the frontier in hydrogen storage. Our study is based on the notion that the 3d transition metal (TM) atoms are superb absorbers for H storage, as their empty d orbital can bind dihydrogen ligands (elongated but non-dissociated H2) with high capacity at nearly ideal binding energy for reversible hydrogen storage. By embedding the TM atoms into a carbon-based nanostructures, high H capacity can be maintained. This presentation contains four parts. First, by comparing the conventional hydrogen storage media, e.g., metal hydrides and carbon-based materials, the general principles for designing hydrogen storage materials are outlined. Second, organometallic buckyballs are studied to demonstrate the novel strategy. The amount of H2 adsorbed on a Sc-coated fullerene, C48B12 [ScH]12, could approach 9 wt%, with binding energies of 30-40 kJ/mol. Third, the method is applied to the transition-metal carbide nanoparticles that have been synthesized experimentally. The similar non-dissociative H2 binding is revealed in our calculation, thereby demonstrating the resilience of the overall mechanism. Moreover, a novel self-catalysis process is identified. In the fourth part, transition-metal functionalization of highly porous carbon-based materials is discussed heuristically to foresee macroscopic media for hydrogen storage. Finally follows the summary and discussion of the remaining challenges to practical hydrogen storage. Work in collaboration with A. C. Dillon, Y.-H. Kim, M. Heben & S. B. Zhang and supported by the U.S. DOE/EERE under contract No. DE-AC36-99GO10337.

  5. Nuclear analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Brune, D.; Forkman, B.; Persson, B.

    1984-01-01

    This book covers the general theories and techniques of nuclear chemical analysis, directed at applications in analytical chemistry, nuclear medicine, radiophysics, agriculture, environmental sciences, geological exploration, industrial process control, etc. The main principles of nuclear physics and nuclear detection on which the analysis is based are briefly outlined. An attempt is made to emphasise the fundamentals of activation analysis, detection and activation methods, as well as their applications. The book provides guidance in analytical chemistry, agriculture, environmental and biomedical sciences, etc. The contents include: the nuclear periodic system; nuclear decay; nuclear reactions; nuclear radiation sources; interaction of radiation with matter; principles of radiation detectors; nuclear electronics; statistical methods and spectral analysis; methods of radiation detection; neutron activation analysis; charged particle activation analysis; photon activation analysis; sample preparation and chemical separation; nuclear chemical analysis in biological and medical research; the use of nuclear chemical analysis in the field of criminology; nuclear chemical analysis in environmental sciences, geology and mineral exploration; and radiation protection.

  6. Nuclear analytical chemistry

    International Nuclear Information System (INIS)

    Brune, D.; Forkman, B.; Persson, B.

    1984-01-01

    This book covers the general theories and techniques of nuclear chemical analysis, directed at applications in analytical chemistry, nuclear medicine, radiophysics, agriculture, environmental sciences, geological exploration, industrial process control, etc. The main principles of nuclear physics and nuclear detection on which the analysis is based are briefly outlined. An attempt is made to emphasise the fundamentals of activation analysis, detection and activation methods, as well as their applications. The book provides guidance in analytical chemistry, agriculture, environmental and biomedical sciences, etc. The contents include: the nuclear periodic system; nuclear decay; nuclear reactions; nuclear radiation sources; interaction of radiation with matter; principles of radiation detectors; nuclear electronics; statistical methods and spectral analysis; methods of radiation detection; neutron activation analysis; charged particle activation analysis; photon activation analysis; sample preparation and chemical separation; nuclear chemical analysis in biological and medical research; the use of nuclear chemical analysis in the field of criminology; nuclear chemical analysis in environmental sciences, geology and mineral exploration; and radiation protection

  7. Propagation of acoustic waves in a one-dimensional macroscopically inhomogeneous poroelastic material.

    Science.gov (United States)

    Gautier, G; Kelders, L; Groby, J P; Dazel, O; De Ryck, L; Leclaire, P

    2011-09-01

    Wave propagation in macroscopically inhomogeneous porous materials has received much attention in recent years. The wave equation, derived from the alternative formulation of Biot's theory of 1962, was reduced and solved recently in the case of rigid frame inhomogeneous porous materials. This paper focuses on the solution of the full wave equation in which the acoustic and the elastic properties of the poroelastic material vary in one-dimension. The reflection coefficient of a one-dimensional macroscopically inhomogeneous porous material on a rigid backing is obtained numerically using the state vector (or the so-called Stroh) formalism and Peano series. This coefficient can then be used to straightforwardly calculate the scattered field. To validate the method of resolution, results obtained by the present method are compared to those calculated by the classical transfer matrix method at both normal and oblique incidence and to experimental measurements at normal incidence for a known two-layers porous material, considered as a single inhomogeneous layer. Finally, discussion about the absorption coefficient for various inhomogeneity profiles gives further perspectives. © 2011 Acoustical Society of America

  8. Methods of clinical chemistry and isotopic technique for investigation of the nitrogen metabolism in man using 15N

    International Nuclear Information System (INIS)

    Faust, H.; Bornhak, H.; Hirschberg, K.; Jung, K.; Junghans, P.; Krumbiegel, P.; Reinhardt, R.

    1981-03-01

    The present manual is a catalogue of methods representing theoretical and practical aspects of application of the stable isotope 15 N in medicine as well as a reference book for users of 15 N techniques in life sciences. Special emphasis is given to the planning of 15 N tracer experiments and their interpretation, sources of error and standard values of nitrogen compounds, information on sampling of medical materials, methods of separation and determination of proteins and non-protein nitrogen compounds in serum and urine, and details of the isotopic analysis of nitrogen by emission and mass spectrometry. (author)

  9. Macroscopic and spectroscopic investigations on the immobilization of radionuclides by hardened cement paste

    International Nuclear Information System (INIS)

    Wieland, E.; Bonhoure, I.; Tits, J.; Scheidegger, A.M.; Bradbury, M.H.

    2002-01-01

    The uptake of safety-relevant radionuclides was studied using a combination of macroscopic (wet chemistry) and spectroscopic (X-ray absorption fine structure (XAFS) spectroscopy) techniques with the aim of gaining a mechanistic understanding of the uptake processes on hardened cement paste (HCP) and deducing robust sets of sorption values. HCP contains impurities of metal cations in the ppb to ppm concentration range. As a consequence, the inventories of stable isotopes are expected to be significant in a cementitious near-field and may even exceed the radionuclide inventories of the waste matrix for many safety-relevant radioelements. In view of the significant inventories of stable isotopes, it is suggested that isotopic exchange - replacement of stable isotopes by their radioactive counterparts in the cement matrix - is an important immobilisation process in HCP. However, it is not a priori known what proportion of each elemental inventory is available for isotopic exchange. Wet chemistry studies with Cs and Sr show that the total inventory of these elements is reversibly bound and that their partitioning between HCP and pore water can be modelled using the distribution values deduced from studies of the corresponding tracers ( 137 Cs and 85 Sr). This finding corroborates the relevance of isotopic exchange in cementitious systems. Wet chemistry investigations need to be complemented by spectroscopic techniques, e.g., XAFS, in order to gain a mechanistic understanding of the chemical processes by which waste ions become immobilised in cement-based matrices. XAFS can be used to obtain information at the atomic/molecular level, i.e., the type, number and distance of neighbouring atoms. XAFS studies on cementitious systems are still rather rare, and therefore information on the potential and limitations of this technique is sparse. Mechanistic aspects of the immobilisation processes are discussed for some safety-relevant radionuclides (e.g. Ni and Sr) using the

  10. Macroscopic polarization in crystalline dielectrics: the geometric phase approach

    International Nuclear Information System (INIS)

    Resta, R.

    1994-01-01

    The macroscopic electric polarization of a crystal is often defined as the dipole of a unit cell. In fact, such a dipole moment is ill defined, and the above definition is incorrect. Looking more closely, the quantity generally measured is differential polarization, defined with respect to a ''reference state'' of the same material. Such differential polarizations include either derivatives of the polarization (dielectric permittivity, Born effective charges, piezoelectricity, pyroelectricity) or finite differences (ferroelectricity). On the theoretical side, the differential concept is basic as well. Owing to continuity, a polarization difference is equivalent to a macroscopic current, which is directly accessible to the theory as a bulk property. Polarization is a quantum phenomenon and cannot be treated with a classical model, particularly whenever delocalized valence electrons are present in the dielectric. In a quantum picture, the current is basically a property of the phase of the wave functions, as opposed to the charge, which is a property of their modulus. An elegant and complete theory has recently been developed by King-Smith and Vanderbilt, in which the polarization difference between any two crystal states--in a null electric field--takes the form of a geometric quantum phase. This gives a comprehensive account of this theory, which is relevant for dealing with transverse-optic phonons, piezoelectricity, and ferroelectricity. Its relation to the established concepts of linear-response theory is also discussed. Within the geometric phase approach, the relevant polarization difference occurs as the circuit integral of a Berry connection (or ''vector potential''), while the corresponding curvature (or ''magnetic field'') provides the macroscopic linear response

  11. Coupling of wet chemistry methods and spectroscopic data for elucidating composition and structure of purified condensed tannins

    Science.gov (United States)

    Condensed tannins (CTs) consist of oligomers and polymers of flavan-3-ol subunits varying in hydroxylation patterns, cis- and trans-configuration of C-ring substituents, interflavan bond connections, mean degree of polymerization (mDP), and extent of esterification. Robust analytical methods to dete...

  12. Macroscopic influence on the spontaneous symmetry breaking in quantum field

    International Nuclear Information System (INIS)

    Kirzhnitz, D.A.

    1977-01-01

    Major results of investigations concerning macroscopic influence (heating, compression, external field and current) on elementary particle systems with spontaneous symmetry breaking are briefly reviewed. The study of this problem has been stimulated by recent progress in the unified renormalizable theory of elementary particles. Typically it appears that at some values of external parameters a phase transition with symmetry restoration takes place. There exists a profound and far going analogy with phase transition in many-body physics especially with superconductivity phenomenon. Some applications to cosmology are also considered

  13. The Two-Time Interpretation and Macroscopic Time-Reversibility

    Directory of Open Access Journals (Sweden)

    Yakir Aharonov

    2017-03-01

    Full Text Available The two-state vector formalism motivates a time-symmetric interpretation of quantum mechanics that entails a resolution of the measurement problem. We revisit a post-selection-assisted collapse model previously suggested by us, claiming that unlike the thermodynamic arrow of time, it can lead to reversible dynamics at the macroscopic level. In addition, the proposed scheme enables us to characterize the classical-quantum boundary. We discuss the limitations of this approach and its broad implications for other areas of physics.

  14. Seismic scanning tunneling macroscope - Elastic simulations and Arizona mine test

    KAUST Repository

    Hanafy, Sherif M.; Schuster, Gerard T.

    2012-01-01

    Elastic seismic simulations and field data tests are used to validate the theory of a seismic scanning tunneling macroscope (SSTM). For nearfield elastic simulation, the SSTM results show superresolution to be better than λ/8 if the only scattered data are used as input data. If the direct P and S waves are muted then the resolution of the scatterer locations are within about λ/5. Seismic data collected in an Arizona tunnel showed a superresolution limit of at least λ/19. These test results are consistent with the theory of the SSTM and suggest that the SSTM can be a tool used by geophysicists as a probe for near-field scatterers.

  15. GRUCAL, a computer program for calculating macroscopic group constants

    International Nuclear Information System (INIS)

    Woll, D.

    1975-06-01

    Nuclear reactor calculations require material- and composition-dependent, energy averaged nuclear data to describe the interaction of neutrons with individual isotopes in material compositions of reactor zones. The code GRUCAL calculates these macroscopic group constants for given compositions from the material-dependent data of the group constant library GRUBA. The instructions for calculating group constants are not fixed in the program, but will be read at the actual execution time from a separate instruction file. This allows to accomodate GRUCAL to various problems or different group constant concepts. (orig.) [de

  16. Conductance fluctuations in a macroscopic 3-dimensional Anderson insulator

    International Nuclear Information System (INIS)

    Sanquer, M.

    1990-01-01

    We report magnetoconductance experiment on a amorphous Y x -Si 1-x alloy (∼0.3). which is an Anderson insulator where spin-orbit scattering is strong. Two principal and new features emerge from the data: the first one is an halving of the localization length by the application of a magnetic field of about 2.5 Teslas. This effect is predicted by a new approach of transport in Anderson insulators where basic symetry considerations are the most important ingredient. The second one is the observation of reproducible conductance fluctuations at very low temperature in this macroscopic 3 D amorphous material

  17. A simple vibrating sample magnetometer for macroscopic samples

    Science.gov (United States)

    Lopez-Dominguez, V.; Quesada, A.; Guzmán-Mínguez, J. C.; Moreno, L.; Lere, M.; Spottorno, J.; Giacomone, F.; Fernández, J. F.; Hernando, A.; García, M. A.

    2018-03-01

    We here present a simple model of a vibrating sample magnetometer (VSM). The system allows recording magnetization curves at room temperature with a resolution of the order of 0.01 emu and is appropriated for macroscopic samples. The setup can be mounted with different configurations depending on the requirements of the sample to be measured (mass, saturation magnetization, saturation field, etc.). We also include here examples of curves obtained with our setup and comparison curves measured with a standard commercial VSM that confirms the reliability of our device.

  18. Radiation chemistry and bioradical chemistry

    International Nuclear Information System (INIS)

    Ferradini, C.

    1991-01-01

    Oxygen metabolism results, at the cellular level, in the formation of superoxyde radical O 2 - · and probably also of hydroxyl radical OH·. Other radical species can be produced from exogenous or endogenous molecules and nearly all of them have the possibility to react with oxygen giving peroxyradicals. Some of these transients play a role in various biological processes such as phagocytosis, inflammation or ischemy although the mechanisms invoked are poorly understood. Radiation chemistry is an invaluable tool for obtaining a quantitative view of these mechanisms. A description is given of this interaction [fr

  19. What Are We Going to Do about a Problem Like Polymer Chemistry? Develop New Methods of Delivery to Improve Understanding of a Demanding Interdisciplinary Topic

    Science.gov (United States)

    Cavalli, G.; Hamerton, I.; Lygo-Baker, S.

    2015-01-01

    Following collaboration between two chemistry lecturers and an academic developer an attempt was made to enhance the learning of students within a chemistry module through the adaptation of the delivery of content material. This paper reports a piece of practitioner led research which considered how effective the approach developed was upon the…

  20. Cyclodextrin chemistry

    International Nuclear Information System (INIS)

    Khan, M.Z.; Chuaqui, C.A.

    1990-05-01

    The chemistry of cyclodextrins was studied. This study included synthesising some cyclodextrin derivatives, preparing selected inclusion complexes with cyclodextrin and investigating the effects of gamma irradiation on cyclodextrins and certain linear oligosaccharides. This report presents a brief review of the structure and properties of cyclodextrins, the synthesis of cyclodextrin derivatives, their complexation and applications. This is followed by a description of the synthesis of some cyclodextrin derivatives and the preparation of inclusion complexes of cyclodextrin with some organic compounds. Finally, the effects of gamma irradiation on cyclodextrins, some of their derivatives and certain structurally related carbohydrates are discussed. The gamma irradiation studies were carried out for two reasons: to study the effects of gamma irradiation on cyclodextrins and their derivatives; and to investigate selectivity during the gamma irradiation of cyclodextrin derivatives

  1. Astronomical chemistry.

    Science.gov (United States)

    Klemperer, William

    2011-01-01

    The discovery of polar polyatomic molecules in higher-density regions of the interstellar medium by means of their rotational emission detected by radioastronomy has changed our conception of the universe from essentially atomic to highly molecular. We discuss models for molecule formation, emphasizing the general lack of thermodynamic equilibrium. Detailed chemical kinetics is needed to understand molecule formation as well as destruction. Ion molecule reactions appear to be an important class for the generally low temperatures of the interstellar medium. The need for the intrinsically high-quality factor of rotational transitions to definitively pin down molecular emitters has been well established by radioastronomy. The observation of abundant molecular ions both positive and, as recently observed, negative provides benchmarks for chemical kinetic schemes. Of considerable importance in guiding our understanding of astronomical chemistry is the fact that the larger molecules (with more than five atoms) are all organic.

  2. Reburning chemistry

    International Nuclear Information System (INIS)

    Kilpin, P.; Hupa, M.; Glarborg, P.

    1992-01-01

    No reduction chemistry in natural gas (methane) reburning was studied using detailed kinetic modeling. A reaction set including 225 reversible elementary gas-phase reactions and 48 chemical species was applied to an ideal plug flow reactor, and the most important reactions leading to NO reduction were identified and quantified for a number of conditions relevant for natural gas reburning. In addition, the influence of different process parameters on the NO reduction was investigated in the reburn zone and burn-out zone, respectively. Further, comparison of the calculations to available laboratory-scale data on reburning is made. In this paper, the impact of various fluid dynamic, mixing, and chemical effects---not accounted for in the calculations---on the NO reduction and the optimum reburning conditions predicted is discussed

  3. Combustion chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Brown, N.J. [Lawrence Berkeley Laboratory, CA (United States)

    1993-12-01

    This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).

  4. Macroscopic superposition states and decoherence by quantum telegraph noise

    Energy Technology Data Exchange (ETDEWEB)

    Abel, Benjamin Simon

    2008-12-19

    In the first part of the present thesis we address the question about the size of superpositions of macroscopically distinct quantum states. We propose a measure for the ''size'' of a Schroedinger cat state, i.e. a quantum superposition of two many-body states with (supposedly) macroscopically distinct properties, by counting how many single-particle operations are needed to map one state onto the other. We apply our measure to a superconducting three-junction flux qubit put into a superposition of clockwise and counterclockwise circulating supercurrent states and find this Schroedinger cat to be surprisingly small. The unavoidable coupling of any quantum system to many environmental degrees of freedom leads to an irreversible loss of information about an initially prepared superposition of quantum states. This phenomenon, commonly referred to as decoherence or dephasing, is the subject of the second part of the thesis. We have studied the time evolution of the reduced density matrix of a two-level system (qubit) subject to quantum telegraph noise which is the major source of decoherence in Josephson charge qubits. We are able to derive an exact expression for the time evolution of the reduced density matrix. (orig.)

  5. An exploration for the macroscopic physical meaning of entropy

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The macroscopic physical meaning of entropy is analyzed based on the exergy (availability) of a combined system (a closed system and its environment), which is the maximum amount of useful work obtainable from the system and the environment as the system is brought into equilibrium with the environment. The process the system experiences can be divided in two sequent sub-processes, the process at constant volume, which represents the heat interaction of the system with the environment, and the adiabatic process, which represents the work interaction of the system with the environment. It is shown that the macroscopic physical meaning of entropy is a measure of the unavailable energy of a closed system for doing useful work through heat interaction. This statement is more precise than those reported in prior literature. The unavailability function of a closed system can be defined as T0S and p0V in volume constant process and adiabatic process, respectively. Their changes, that is, AiTgS) and A (p0V) represent the unusable parts of the internal energy of a closed system for doing useful work in corresponding processes. Finally, the relation between Clausius entropy and Boltzmann entropy is discussed based on the comparison of their expressions for absolute entropy.

  6. Macroscopic Theory for Evolving Biological Systems Akin to Thermodynamics.

    Science.gov (United States)

    Kaneko, Kunihiko; Furusawa, Chikara

    2018-05-20

    We present a macroscopic theory to characterize the plasticity, robustness, and evolvability of biological responses and their fluctuations. First, linear approximation in intracellular reaction dynamics is used to demonstrate proportional changes in the expression of all cellular components in response to a given environmental stress, with the proportion coefficient determined by the change in growth rate as a consequence of the steady growth of cells. We further demonstrate that this relationship is supported through adaptation experiments of bacteria, perhaps too well as this proportionality is held even across cultures of different types of conditions. On the basis of simulations of cell models, we further show that this global proportionality is a consequence of evolution in which expression changes in response to environmental or genetic perturbations are constrained along a unique one-dimensional curve, which is a result of evolutionary robustness. It then follows that the expression changes induced by environmental changes are proportionally reduced across different components of a cell by evolution, which is akin to the Le Chatelier thermodynamics principle. Finally, with the aid of a fluctuation-response relationship, this proportionality is shown to hold between fluctuations caused by genetic changes and those caused by noise. Overall, these results and support from the theoretical and experimental literature suggest a formulation of cellular systems akin to thermodynamics, in which a macroscopic potential is given by the growth rate (or fitness) represented as a function of environmental and evolutionary changes.

  7. Parametric equations for calculation of macroscopic cross sections

    International Nuclear Information System (INIS)

    Botelho, Mario Hugo; Carvalho, Fernando

    2015-01-01

    Neutronic calculations of the core of a nuclear reactor is one thing necessary and important for the design and management of a nuclear reactor in order to prevent accidents and control the reactor efficiently as possible. To perform these calculations a library of nuclear data, including cross sections is required. Currently, to obtain a cross section computer codes are used, which require a large amount of processing time and computer memory. This paper proposes the calculation of macroscopic cross section through the development of parametric equations. The paper illustrates the proposal for the case of macroscopic cross sections of absorption (Σa), which was chosen due to its greater complexity among other cross sections. Parametric equations created enable, quick and dynamic way, the determination of absorption cross sections, enabling the use of them in calculations of reactors. The results show efficient when compared with the absorption cross sections obtained by the ALPHA 8.8.1 code. The differences between the cross sections are less than 2% for group 2 and less than 0.60% for group 1. (author)

  8. A Macroscopic Multifractal Analysis of Parabolic Stochastic PDEs

    Science.gov (United States)

    Khoshnevisan, Davar; Kim, Kunwoo; Xiao, Yimin

    2018-05-01

    It is generally argued that the solution to a stochastic PDE with multiplicative noise—such as \\dot{u}= 1/2 u''+uξ, where {ξ} denotes space-time white noise—routinely produces exceptionally-large peaks that are "macroscopically multifractal." See, for example, Gibbon and Doering (Arch Ration Mech Anal 177:115-150, 2005), Gibbon and Titi (Proc R Soc A 461:3089-3097, 2005), and Zimmermann et al. (Phys Rev Lett 85(17):3612-3615, 2000). A few years ago, we proved that the spatial peaks of the solution to the mentioned stochastic PDE indeed form a random multifractal in the macroscopic sense of Barlow and Taylor (J Phys A 22(13):2621-2626, 1989; Proc Lond Math Soc (3) 64:125-152, 1992). The main result of the present paper is a proof of a rigorous formulation of the assertion that the spatio-temporal peaks of the solution form infinitely-many different multifractals on infinitely-many different scales, which we sometimes refer to as "stretch factors." A simpler, though still complex, such structure is shown to also exist for the constant-coefficient version of the said stochastic PDE.

  9. Parameterized representation of macroscopic cross section for PWR reactor

    International Nuclear Information System (INIS)

    Fiel, João Cláudio Batista; Carvalho da Silva, Fernando; Senra Martinez, Aquilino; Leal, Luiz C.

    2015-01-01

    Highlights: • This work describes a parameterized representation of the homogenized macroscopic cross section for PWR reactor. • Parameterization enables a quick determination of problem-dependent cross-sections to be used in few group calculations. • This work allows generating group cross-section data to perform PWR core calculations without computer code calculations. - Abstract: The purpose of this work is to describe, by means of Chebyshev polynomials, a parameterized representation of the homogenized macroscopic cross section for PWR fuel element as a function of soluble boron concentration, moderator temperature, fuel temperature, moderator density and 235 92 U enrichment. The cross-section data analyzed are fission, scattering, total, transport, absorption and capture. The parameterization enables a quick and easy determination of problem-dependent cross-sections to be used in few group calculations. The methodology presented in this paper will allow generation of group cross-section data from stored polynomials to perform PWR core calculations without the need to generate them based on computer code calculations using standard steps. The results obtained by the proposed methodology when compared with results from the SCALE code calculations show very good agreement

  10. Macroscopic superposition states and decoherence by quantum telegraph noise

    International Nuclear Information System (INIS)

    Abel, Benjamin Simon

    2008-01-01

    In the first part of the present thesis we address the question about the size of superpositions of macroscopically distinct quantum states. We propose a measure for the ''size'' of a Schroedinger cat state, i.e. a quantum superposition of two many-body states with (supposedly) macroscopically distinct properties, by counting how many single-particle operations are needed to map one state onto the other. We apply our measure to a superconducting three-junction flux qubit put into a superposition of clockwise and counterclockwise circulating supercurrent states and find this Schroedinger cat to be surprisingly small. The unavoidable coupling of any quantum system to many environmental degrees of freedom leads to an irreversible loss of information about an initially prepared superposition of quantum states. This phenomenon, commonly referred to as decoherence or dephasing, is the subject of the second part of the thesis. We have studied the time evolution of the reduced density matrix of a two-level system (qubit) subject to quantum telegraph noise which is the major source of decoherence in Josephson charge qubits. We are able to derive an exact expression for the time evolution of the reduced density matrix. (orig.)

  11. Reversible optical control of macroscopic polarization in ferroelectrics

    Science.gov (United States)

    Rubio-Marcos, Fernando; Ochoa, Diego A.; Del Campo, Adolfo; García, Miguel A.; Castro, Germán R.; Fernández, José F.; García, José E.

    2018-01-01

    The optical control of ferroic properties is a subject of fascination for the scientific community, because it involves the establishment of new paradigms for technology1-9. Domains and domain walls are known to have a great impact on the properties of ferroic materials1-24. Progress is currently being made in understanding the behaviour of the ferroelectric domain wall, especially regarding its dynamic control10-12,17,19. New research is being conducted to find effective methodologies capable of modulating ferroelectric domain motion for future electronics. However, the practical use of ferroelectric domain wall motion should be both stable and reversible (rewritable) and, in particular, be able to produce a macroscopic response that can be monitored easily12,17. Here, we show that it is possible to achieve a reversible optical change of ferroelectric domains configuration. This effect leads to the tuning of macroscopic polarization and its related properties by means of polarized light, a non-contact external control. Although this is only the first step, it nevertheless constitutes the most crucial one in the long and complex process of developing the next generation of photo-stimulated ferroelectric devices.

  12. Inverted rank distributions: Macroscopic statistics, universality classes, and critical exponents

    Science.gov (United States)

    Eliazar, Iddo; Cohen, Morrel H.

    2014-01-01

    An inverted rank distribution is an infinite sequence of positive sizes ordered in a monotone increasing fashion. Interlacing together Lorenzian and oligarchic asymptotic analyses, we establish a macroscopic classification of inverted rank distributions into five “socioeconomic” universality classes: communism, socialism, criticality, feudalism, and absolute monarchy. We further establish that: (i) communism and socialism are analogous to a “disordered phase”, feudalism and absolute monarchy are analogous to an “ordered phase”, and criticality is the “phase transition” between order and disorder; (ii) the universality classes are characterized by two critical exponents, one governing the ordered phase, and the other governing the disordered phase; (iii) communism, criticality, and absolute monarchy are characterized by sharp exponent values, and are inherently deterministic; (iv) socialism is characterized by a continuous exponent range, is inherently stochastic, and is universally governed by continuous power-law statistics; (v) feudalism is characterized by a continuous exponent range, is inherently stochastic, and is universally governed by discrete exponential statistics. The results presented in this paper yield a universal macroscopic socioeconophysical perspective of inverted rank distributions.

  13. A Macroscopic Multifractal Analysis of Parabolic Stochastic PDEs

    Science.gov (United States)

    Khoshnevisan, Davar; Kim, Kunwoo; Xiao, Yimin

    2018-04-01

    It is generally argued that the solution to a stochastic PDE with multiplicative noise—such as \\dot{u}= 1/2 u''+uξ, where {ξ} denotes space-time white noise—routinely produces exceptionally-large peaks that are "macroscopically multifractal." See, for example, Gibbon and Doering (Arch Ration Mech Anal 177:115-150, 2005), Gibbon and Titi (Proc R Soc A 461:3089-3097, 2005), and Zimmermann et al. (Phys Rev Lett 85(17):3612-3615, 2000). A few years ago, we proved that the spatial peaks of the solution to the mentioned stochastic PDE indeed form a random multifractal in the macroscopic sense of Barlow and Taylor (J Phys A 22(13):2621-2626, 1989; Proc Lond Math Soc (3) 64:125-152, 1992). The main result of the present paper is a proof of a rigorous formulation of the assertion that the spatio-temporal peaks of the solution form infinitely-many different multifractals on infinitely-many different scales, which we sometimes refer to as "stretch factors." A simpler, though still complex, such structure is shown to also exist for the constant-coefficient version of the said stochastic PDE.

  14. Catalytic Growth of Macroscopic Carbon Nanofibers Bodies with Activated Carbon

    Science.gov (United States)

    Abdullah, N.; Rinaldi, A.; Muhammad, I. S.; Hamid, S. B. Abd.; Su, D. S.; Schlogl, R.

    2009-06-01

    Carbon-carbon composite of activated carbon and carbon nanofibers have been synthesized by growing Carbon nanofiber (CNF) on Palm shell-based Activated carbon (AC) with Ni catalyst. The composites are in an agglomerated shape due to the entanglement of the defective CNF between the AC particles forming a macroscopic body. The macroscopic size will allow the composite to be used as a stabile catalyst support and liquid adsorbent. The preparation of CNT/AC nanocarbon was initiated by pre-treating the activated carbon with nitric acid, followed by impregnation of 1 wt% loading of nickel (II) nitrate solutions in acetone. The catalyst precursor was calcined and reduced at 300° C for an hour in each step. The catalytic growth of nanocarbon in C2H4/H2 was carried out at temperature of 550° C for 2 hrs with different rotating angle in the fluidization system. SEM and N2 isotherms show the level of agglomeration which is a function of growth density and fluidization of the system. The effect of fluidization by rotating the reactor during growth with different speed give a significant impact on the agglomeration of the final CNF/AC composite and thus the amount of CNFs produced. The macrostructure body produced in this work of CNF/AC composite will have advantages in the adsorbent and catalyst support application, due to the mechanical and chemical properties of the material.

  15. Prediction of macroscopic and local stress-strain behaviors of perforated plates under primary and secondary creep conditions

    International Nuclear Information System (INIS)

    Igari, Toshihide; Tokiyoshi, Takumi; Mizokami, Yorikata

    2000-01-01

    Prediction methods of macroscopic and local creep behaviors of perforated plates are examined in order to apply these methods to the structural design of perforated structures such as heat exchangers used in elevated temperatures. Both primary and secondary creeps are considered for predicting macroscopic and local creep behaviors of perorated plates which are made of actual structural materials. Both uniaxial and multiaxial loading of perforated plates are taken into consideration. The concept of effective stress is applied to the prediction of macroscopic creep behaviors of perforated plates, and the predicted results are compared with the numerical results by FEM for the unit section of perorated plated under creep, in order to confirm the propriety of the proposed method. Based on the idea that stress exponents in creep equations govern the stress distribution of perforated plates, a modified Neuber's rule is used for predicting local stress and strain concentrations. The propriety of this prediction method is shown through a comparison of the prediction with the numerical results by FEM for the unit section of perforated plates under creep, and experimental results by the Moire method. (author)

  16. PWR secondary water chemistry guidelines

    International Nuclear Information System (INIS)

    Bell, M.J.; Blomgren, J.C.; Fackelmann, J.M.

    1982-10-01

    Steam generators in pressurized water reactor (PWR) nuclear power plants have experienced tubing degradation by a variety of corrosion-related mechanisms which depend directly on secondary water chemistry. As a result of this experience, the Steam Generator Owners Group and EPRI have sponsored a major program to provide solutions to PWR steam generator problems. This report, PWR Secondary Water Chemistry Guidelines, in addition to presenting justification for water chemistry control parameters, discusses available analytical methods, data management and surveillance, and the management philosophy required to successfully implement the guidelines

  17. A comparative study of the effect of α-, β-, and γ-cyclodextrins as stabilizing agents in the synthesis of silver nanoparticles using a green chemistry method.

    Science.gov (United States)

    Suárez-Cerda, Javier; Nuñez, Gabriel Alonso; Espinoza-Gómez, Heriberto; Flores-López, Lucía Z

    2014-10-01

    This paper describes the effect of different types of cyclodextrins (CDs) in the synthesis of silver nanoparticles (Ag-NPs), using an easy green chemistry method. The Ag-NPs were obtained using an aqueous silver nitrate solution (AgNO3) with α-, β-, or γ-CDs (aqueous solutions) as stabilizing agents, employing the chemical reduction method with citric acid as a reducing agent. A comparative study was done to determine which cyclodextrin (CD) was the best stabilizing agent, and we found out that β-CD was the best due to the number of glucopyranose units in its structure. The formation of the Ag-NPs was demonstrated by analysis of UV-vis spectroscopy, atomic force microscopy (AFM), scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS) and transmission electron microscopy (TEM). SEM-EDS showed the formation of a cluster with a significant amount of silver, for β-CD-Ag-NPs, spherical agglomerates can be observed. However, for α-, γ-CD, the agglomerates do not have a specific form, but their appearance is porous. TEM analysis shows spherical nanoparticles in shape and size between ~0.5 to 7 nm. The clear lattice fringes in TEM images and the typical selected area electron diffraction (SAED) pattern, showed that the Ag-NPs obtained were highly crystalline with a face cubic center structure (FCC). Copyright © 2014 Elsevier B.V. All rights reserved.

  18. Elasticity-dependent fast underwater adhesion demonstrated by macroscopic supramolecular assembly.

    Science.gov (United States)

    Ju, Guannan; Cheng, Mengjiao; Guo, Fengli; Zhang, Qian; Shi, Feng

    2018-05-30

    Macroscopic supramolecular assembly (MSA) is a recent progress in supramolecular chemistry to associate visible building blocks through non-covalent interactions in a multivalent manner. Although various substrates (e. g. hydrogels, rigid materials) have been used, a general design rule of building blocks in MSA systems and interpretation of the assembly mechanism are still lacking and urgently in demand. Here we design three model systems with varied modulus and correlated the MSA probability with the elasticity. Based on the effects of substrate deformability on multivalency, we have proposed an elastic-modulus-dependent rule that building blocks below a critical modulus of 2.5 MPa can achieve MSA for the used host/guest system. Moreover, this MSA rule applies well to the design of materials applicable for fast underwater adhesion: Soft substrates (0.5 MPa) can achieve underwater adhesion within 10 s with one magnitude higher strength than that of rigid substrates (2.5 MPa). © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Scaffolding students’ reflective dialogues in the chemistry lab: challenging the cookbook

    DEFF Research Database (Denmark)

    Nielsen, Birgitte Lund; Hougaard, Rikke Frøhlich

    The paper reports on a cross-case analysis comparing students’ activities and dialogue during BA level laboratory exercises, applying a mixed methods research design with video-data, student questionnaires and interviews. Our analysis identified specific affordances in relation to macro and micro......-scaffolding of students’ activities and dialogues, in order to stimulate them to work at higher cognitive levels. A specific lab-exercise in the course Macroscopic Physical Chemistry was redesigned with the aim of stimulating students’ metacognition both before and during the experimental work. The redesign included......-student dialogue on course content. Furthermore, dialogues between students and teaching assistant revealed elements of micro-scaffolding exploratory talk and a dialogic approach with open questions and prompts. The students expressed that the preparatory assignments and the dialogue with the teaching assistant...

  20. Global minimum profile error (GMPE) - a least-squares-based approach for extracting macroscopic rate coefficients for complex gas-phase chemical reactions.

    Science.gov (United States)

    Duong, Minh V; Nguyen, Hieu T; Mai, Tam V-T; Huynh, Lam K

    2018-01-03

    Master equation/Rice-Ramsperger-Kassel-Marcus (ME/RRKM) has shown to be a powerful framework for modeling kinetic and dynamic behaviors of a complex gas-phase chemical system on a complicated multiple-species and multiple-channel potential energy surface (PES) for a wide range of temperatures and pressures. Derived from the ME time-resolved species profiles, the macroscopic or phenomenological rate coefficients are essential for many reaction engineering applications including those in combustion and atmospheric chemistry. Therefore, in this study, a least-squares-based approach named Global Minimum Profile Error (GMPE) was proposed and implemented in the MultiSpecies-MultiChannel (MSMC) code (Int. J. Chem. Kinet., 2015, 47, 564) to extract macroscopic rate coefficients for such a complicated system. The capability and limitations of the new approach were discussed in several well-defined test cases.

  1. COMPUTER TESTING AS A METHOD FOR ESTIMATION OF ACADEMIC ACHIEVEMENTS OF STUDENTS ON BIOLOGICAL CHEMISTRY IN MEDICAL UNIVERSITIES

    Directory of Open Access Journals (Sweden)

    Petushok N. E.

    2018-05-01

    Full Text Available Background. Assessment of students' knowledge is one of the key tasks of any educational system. The aim of the study is to identify the significance of testing in a multipurpose system of means of assessing students' knowledge. Material and methods. Statistic analysis of the relationship of the results of computer testing, the examination score and the average annual score. Results. A positive correlation was revealed between all pairs of the compared indicators. For students of the Faculty of General Medicine high strength of relationship was noted for the average annual score ↔ examination score and testing ↔ examination score. For students of the Medical Faculty for International Students, the tendencies of interdependence of the indicators are similar, the strength of relationship is less pronounced. Conclusions. Computer testing should be used in complex with other tools of assessment of academic achievements.

  2. Physics and Chemistry of Earth Materials

    Science.gov (United States)

    Navrotsky, Alexandra

    1994-11-01

    Stressing the fundamental solid state behavior of minerals, and emphasizing both theory and experiment, this text surveys the physics and chemistry of earth materials. The author begins with a systematic tour of crystal chemistry of both simple and complex structures (with completely new structural drawings) and discusses how to obtain structural and thermodynamic information experimentally. Dr. Navrotsky also reviews the quantitative concepts of chemical bonding--band theory, molecular orbit and ionic models. She then covers physical properties and relates microscopic features to macroscopic thermodynamic behavior and treats high pressure phase transitions, amorphous materials and solid state reactions. The author concludes with a look at the interface between mineral physics and materials science. Highly illustrated throughout, this book fills the gap between undergraduate texts and specialized review volumes and is appropriate for students and researchers in earth science and materials science.

  3. Colloid and interface chemistry for nanotechnology

    CERN Document Server

    Kralchevsky, Peter; Ravera, Francesca

    2016-01-01

    Colloid and interface science dealt with nanoscale objects for nearly a century before the term nanotechnology was coined. An interdisciplinary field, it bridges the macroscopic world and the small world of atoms and molecules. Colloid and Interface Chemistry for Nanotechnology is a collection of manuscripts reflecting the activities of research teams that have been involved in the networking project Colloid and Interface Chemistry for Nanotechnology (2006-2011), Action D43, the European Science Foundation. The project was a part of the intergovernmental framework for Cooperation in Science and Technology (COST), allowing the coordination of nationally funded research across Europe. With contributions by leading experts, this book covers a wide range of topics. Chapters are grouped into three sections: "Nanoparticle Synthesis and Characterization," "New Experimental Tools and Interpretation," and "Nanocolloidal Dispersions and Interfaces." The topics covered belong to six basic research areas: (1) The synthes...

  4. Why Teach Environmental Chemistry?

    Science.gov (United States)

    Gardner, Marjorie H.

    1974-01-01

    Discusses the importance of teaching environmental chemistry in secondary school science classes, and outlines five examples of environmental chemistry problems that focus on major concepts of chemistry and have critical implications for human survival and well-being. (JR)

  5. Physics, radiology, and chemistry. 7. rev. ed.

    International Nuclear Information System (INIS)

    Linde, O.K.; Knigge, H.J.

    1986-01-01

    This book is an introduction to physics and chemistry especially for medical personnel. After a general introduction, measurement methods, mechanics including mechanics of solid bodies, fluids and gases, heat, optics, acoustics, electricity, radiations including their biological effects, general chemistry, inorganic and organic chemistry are treated. Every chapter contains exercises mostly in connection with medical and biological effects. Furthermore, connections with biology and medicine are considered. The chapters on physiological chemistry, computer and information theory, chemistry and ecology, and metabolism have been rewritten. (orig./HP) [de

  6. The slow birth of green chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Amato, I.

    1993-03-12

    Mainstream chemistry is beginning to look at environmental chemistry as an important solution to environmental problems. This can include research into developing cleaner-burning liquid fuels, cleaning up oil spills, or developing better process methods which engender less pollution, as opposed to previous practices of detecting pollutants without preventing their release to begin with. This article discusses the progress of this chemistry discipline, describes some of the ongoing research, and describes the future for environmental chemistry. An impetus for future growth will be generational change, as young scientists in training are beginning to push faculities into creating programs for environmental chemistry.

  7. Comparison of high sensitivity analytical methods (PTR-MS, MIMS, GC-O, SA) and application to food chemistry

    International Nuclear Information System (INIS)

    Boscaini, E.

    2002-10-01

    Application of PTR-MS to flavor analysis and the development of the membrane introduction proton-transfer-reaction-mass-spectrometry are the main topics of this thesis. The results of classical sensory analysis and of PTR-MS analysis are compared in defining flavor profiles of 7 different brands of mozzarella cheese. The PTR-MS mass spectra of the headspace of mozzarella held at 36 o C are compared to the judge panel flavor profile. Multivariate statistical data analysis shows that the two methods perform comparable sample discrimination. This shows that PTR-MS is a very promising method for the instrumental evaluation of the flavour sensory profile of food, opening new opportunities both in the control of quality and technological processes, as well as in the fundamental comprehension of the physiological processes of aroma perception. In the same chapter is also described a method for the identification of the masses of a mass spectra obtained with PTR-MS. Although the identification is always tentative, it might suggest which substances play an important role in the classification of different products. I.e. mass 45 and 47 associated to acetaldehyde and ethanol respectively reveal a higher fermentation activity in product B than G, as expected due to their manufacture processes. Gas Chromatography-Olfactometry (GC-O) and Proton Transfer Reaction-Mass Spectrometry (PTR-MS) techniques were used to define odor active and volatile profile of three grana cheeses: Grana Padano (GP), Parmigiano Reggiano (PR) and Grana Trentino (GT). Samples for GC-O analysis were prepared by dynamic headspace extraction while a direct analysis of the headspace formed over cheese was performed by PTR-MS. Major contribution to the odor profile was given by ethyl butanoate, 2-heptanone and ethyl hexanoate with fruity notes. High concentration of mass 45 tentatively identified with acetaldehyde was found by PTR-MS analysis. Low odor threshold compounds e.g. methional and 1-octen-3-one

  8. New synthetic methods in rotenoid chemistry: [7'-13C]- and [7'-14C]-(-)-rotenone and (+-)-isorotenone

    International Nuclear Information System (INIS)

    Carson, D.; Cass, M.W.; Crombie, L.; Holden, I.; Whiting, D.A.

    1982-01-01

    A reconstructive circuit for 13 C- and 14 C-labelling of the 7'-methylene group of (-)-rotenone is described. It involves blocking the enolisable 12a-site with a trimethylsilyloxy-group, followed by removal and reintroduction of the methylene, and elision of the blocking group: the radiochemical yield is 19%. Consequences of failure to block the 12a-site in reactions with ylides are illustrated by reactions of (-)-isorotenone, (-)-rotenone, and (-)-rotenone 7'-norketone (1f) with dimethyloxosulphonium methylide, which leads to C-seco-cyclopropyl ketones. A new rotenoid synthesis from 2,2'-dihydroxydeoxybenzoins which produces the B/C-ring system directly at the correct oxidation level is described. This involves blocking of the two unwanted nucleophilic sites by ring formation. The O-methylene aldehyde is concealed as an allyl group for introduction purposes, and after removal of the blocking ring, development of the aldehyde, and base-catalysed cyclisation, (+-)-isorotenone (used as the model rotenoid) was obtained. Since 2,2'-dihydroxydeoxybenzoins are readily made by degradation of natural rotenoids, the method can be used for reconstructive isotopic labelling at C-6 and C-6a. (author)

  9. Eleventh international conference on boron chemistry. Programme and abstracts

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2002-07-01

    Abstracts of reports at the Eleventh International Conference on Boron Chemistry are presented. Born chemistry as a connecting bridge between many fields maintains one of the leading positions in modern chemistry. Methods of synthesis of different boron compounds, properties of the compounds, their use in other regions of chemistry and medicine are widely presented in reports.

  10. Eleventh international conference on boron chemistry. Programme and abstracts

    International Nuclear Information System (INIS)

    2002-01-01

    Abstracts of reports at the Eleventh International Conference on Boron Chemistry are presented. Born chemistry as a connecting bridge between many fields maintains one of the leading positions in modern chemistry. Methods of synthesis of different boron compounds, properties of the compounds, their use in other regions of chemistry and medicine are widely presented in reports [ru

  11. Environmental chemistry. Seventh edition

    Energy Technology Data Exchange (ETDEWEB)

    Manahan, S.E. [Univ. of Missouri, Columbia, MO (United States)

    1999-11-01

    This book presents a basic understanding of environmental chemistry and its applications. In addition to providing updated materials in this field, the book emphasizes the major concepts essential to the practice of environmental chemistry. Topics of discussion include the following: toxicological chemistry; toxicological chemistry of chemical substances; chemical analysis of water and wastewater; chemical analysis of wastes and solids; air and gas analysis; chemical analysis of biological materials and xenobiotics; fundamentals of chemistry; and fundamentals of organic chemistry.

  12. Luminescence investigation of R{sup 3+}-doped alkaline earth tungstates prepared by a soft chemistry method

    Energy Technology Data Exchange (ETDEWEB)

    Barbosa, Helliomar P. [Instituto de Química, Universidade de São Paulo, São Paulo, SP (Brazil); Kai, Jiang [Pontifícia Universidade Católica do Rio de Janeiro, Departamento de Química, Rio de Janeiro, RJ, Brazil (Brazil); Silva, Ivan G.N.; Rodrigues, Lucas C.V. [Instituto de Química, Universidade de São Paulo, São Paulo, SP (Brazil); Felinto, Maria C.F.C. [Centro de Química e Meio Ambiente, Instituto de Pesquisas Energéticas e Nucleares, São Paulo, SP (Brazil); Hölsä, Jorma [Instituto de Química, Universidade de São Paulo, São Paulo, SP (Brazil); Department of Chemistry, University of Turku,FI-20014 Turku (Finland); Turku University Centre for Materials and Surfaces (MatSurf), Turku (Finland); Malta, Oscar L. [Departamento de Química Fundamental, Universidade Federal de Pernambuco, Recife, PE (Brazil); Brito, Hermi F., E-mail: hefbrito@iq.usp.br [Instituto de Química, Universidade de São Paulo, São Paulo, SP (Brazil)

    2016-02-15

    Highly luminescent rare earth (R{sup 3+}) doped alkaline-earth tungstates MWO{sub 4}:R{sup 3+} (M{sup 2+}: Ca, Sr and Ba, R{sup 3+}: Eu, Tb, Gd) were prepared with a room temperature coprecipitation method. The phosphors were characterized by X-ray powder diffraction (XPD), thermal analysis (TG), infrared absorption spectroscopy (FTIR) and UV excited photoluminescence. The as-prepared MWO{sub 4}:R{sup 3+} particles belong to the tetragonal scheelite phase, and are well crystallized and are of the average size of 16–48 nm. The excitation and emission spectra of the materials were recorded at 300 and 77 K temperatures. The luminescent materials exhibit intense red (Eu{sup 3+}) and green (Tb{sup 3+}) colors under UV excitation. The excitation spectra of the Eu{sup 3+} doped materials show broad bands arising from the ligand-to-metal charge transfer transitions (O{sup 2−}→W{sup VI} and O{sup 2−}→Eu{sup 3+}) as well as narrow bands from 4f–4f intraconfigurational transitions of Eu{sup 3+}. 4f–4f emission data of the Eu{sup 3+} and Tb{sup 3+} in the MWO{sub 4} host matrices as well as the values of emission quantum efficiencies of the {sup 5}D{sub 0} level and the 4f–4f experimental intensity parameters of Eu{sup 3+} ion are presented and discussed. - Highlights: • Highly red Europium and green Terbium doped tungstate under UV excitation. • Efficient energy transfer process from tungstate to R{sup 3+} ion. • Promising candidates for a red (Eu{sup 3+}) and green (Tb{sup 3+}) emitting phosphors. • Ligand Metal charge transfer to R{sup 3+} ion. • Charge compensation with Na{sup +}.

  13. USSR Report Chemistry

    National Research Council Canada - National Science Library

    1986-01-01

    Contents: Adsorption, Chemistry,Alkaloids, Analytical Chemistry, Catalysis,Chemical Industry,,Coal Gasification, Combustion, Electrochemistry,Explosives and Explosions, Fertilizers, Free Radicals, Inorganic...

  14. Distinct molecular features of different macroscopic subtypes of colorectal neoplasms.

    Directory of Open Access Journals (Sweden)

    Kenichi Konda

    Full Text Available Colorectal adenoma develops into cancer with the accumulation of genetic and epigenetic changes. We studied the underlying molecular and clinicopathological features to better understand the heterogeneity of colorectal neoplasms (CRNs.We evaluated both genetic (mutations of KRAS, BRAF, TP53, and PIK3CA, and microsatellite instability [MSI] and epigenetic (methylation status of nine genes or sequences, including the CpG island methylator phenotype [CIMP] markers alterations in 158 CRNs including 56 polypoid neoplasms (PNs, 25 granular type laterally spreading tumors (LST-Gs, 48 non-granular type LSTs (LST-NGs, 19 depressed neoplasms (DNs and 10 small flat-elevated neoplasms (S-FNs on the basis of macroscopic appearance.S-FNs showed few molecular changes except SFRP1 methylation. Significant differences in the frequency of KRAS mutations were observed among subtypes (68% for LST-Gs, 36% for PNs, 16% for DNs and 6% for LST-NGs (P<0.001. By contrast, the frequency of TP53 mutation was higher in DNs than PNs or LST-Gs (32% vs. 5% or 0%, respectively (P<0.007. We also observed significant differences in the frequency of CIMP between LST-Gs and LST-NGs or PNs (32% vs. 6% or 5%, respectively (P<0.005. Moreover, the methylation level of LINE-1 was significantly lower in DNs or LST-Gs than in PNs (58.3% or 60.5% vs. 63.2%, P<0.05. PIK3CA mutations were detected only in LSTs. Finally, multivariate analyses showed that macroscopic morphologies were significantly associated with an increased risk of molecular changes (PN or LST-G for KRAS mutation, odds ratio [OR] 9.11; LST-NG or DN for TP53 mutation, OR 5.30; LST-G for PIK3CA mutation, OR 26.53; LST-G or DN for LINE-1 hypomethylation, OR 3.41.We demonstrated that CRNs could be classified into five macroscopic subtypes according to clinicopathological and molecular differences, suggesting that different mechanisms are involved in the pathogenesis of colorectal tumorigenesis.

  15. Microstructure and temperature dependence of intergranular strains on diffractometric macroscopic residual stress analysis

    Energy Technology Data Exchange (ETDEWEB)

    Wagner, J.N., E-mail: Julia.Wagner@kit.edu [KNMF, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Hofmann, M. [Forschungs-Neutronenquelle Heinz Maier-Leibnitz (FRM II), TU München, Lichtenbergstr. 1, 85747 Garching (Germany); Wimpory, R. [Helmholtz-Zentrum Berlin für Materialien und Energie, D-14109 Berlin Wannsee (Germany); Krempaszky, C. [Christian-Doppler-Labor für Werkstoffmechanik von Hochleistungslegierungen, TU München, Boltzmannstr. 15, 85747 Garching (Germany); Lehrstuhl für Werkstoffkunde und Werkstoffmechanik, TU München, Boltzmannstr. 15, 85747 Garching (Germany); Stockinger, M. [Böhler Schmiedetechnik GmbH and Co KG, Mariazeller Straße 25, 8605 Kapfenberg (Austria)

    2014-11-17

    Knowledge of the macroscopic residual stresses in components of complex high performance alloys is crucial when it comes to considering the safety and manufacturing aspects of components. Diffraction experiments are one of the key methods for studying residual stresses. However a component of the residual strain determined by diffraction experiments, known as microstrain or intergranular residual strain, occurs over the length scale of the grains and thus plays only a minor role for the life time of such components. For the reliable determination of macroscopic strains (with the minimum influence of these intergranular residual strains), the ISO standard recommends the use of particular Bragg reflections. Here we compare the build-up of intergranular strain of two different precipitation hardened IN 718 (INCONEL 718) samples, with identical chemical composition. Since intergranular strains are also affected by temperature, results from room temperature measurement are compared to results at T=550 °C. It turned out that microstructural parameters, such as grain size or type of precipitates, have a larger effect on the intergranular strain evolution than the influence of temperature at the measurement temperature of T=550 °C. The results also show that the choice of Bragg reflections for the diffractometric residual stress analysis is dependent not only on its chemical composition, but also on the microstructure of the sample. In addition diffraction elastic constants (DECs) for all measured Bragg reflections are given.

  16. A macroscopic cross-section model for BWR pin-by-pin core analysis

    International Nuclear Information System (INIS)

    Fujita, Tatsuya; Endo, Tomohiro; Yamamoto, Akio

    2014-01-01

    A macroscopic cross-section model used in boiling water reactor (BWR) pin-by-pin core analysis is studied. In the pin-by-pin core calculation method, pin-cell averaged cross sections are calculated for many combinations of core state and depletion history variables and are tabulated prior to core calculations. Variations of cross sections in a core simulator are caused by two different phenomena (i.e. instantaneous and history effects). We treat them through the core state variables and the exposure-averaged core state variables, respectively. Furthermore, the cross-term effect among the core state and the depletion history variables is considered. In order to confirm the calculation accuracy and discuss the treatment of the cross-term effect, the k-infinity and the pin-by-pin fission rate distributions in a single fuel assembly geometry are compared. Some cross-term effects could be negligible since the impacts of them are sufficiently small. However, the cross-term effects among the control rod history (or the void history) and other variables have large impacts; thus, the consideration of them is crucial. The present macroscopic cross-section model, which considers such dominant cross-term effects, well reproduces the reference results and can be a candidate in practical applications for BWR pin-by-pin core analysis on the normal operations. (author)

  17. Bubble and foam chemistry

    CERN Document Server

    Pugh, Robert J

    2016-01-01

    This indispensable guide will equip the reader with a thorough understanding of the field of foaming chemistry. Assuming only basic theoretical background knowledge, the book provides a straightforward introduction to the principles and properties of foams and foaming surfactants. It discusses the key ideas that underpin why foaming occurs, how it can be avoided and how different degrees of antifoaming can be achieved, and covers the latest test methods, including laboratory and industrial developed techniques. Detailing a variety of different kinds of foams, from wet detergents and food foams, to polymeric, material and metal foams, it connects theory to real-world applications and recent developments in foam research. Combining academic and industrial viewpoints, this book is the definitive stand-alone resource for researchers, students and industrialists working on foam technology, colloidal systems in the field of chemical engineering, fluid mechanics, physical chemistry, and applied physics.

  18. Medicinal chemistry for 2020

    Science.gov (United States)

    Satyanarayanajois, Seetharama D; Hill, Ronald A

    2011-01-01

    Rapid advances in our collective understanding of biomolecular structure and, in concert, of biochemical systems, coupled with developments in computational methods, have massively impacted the field of medicinal chemistry over the past two decades, with even greater changes appearing on the horizon. In this perspective, we endeavor to profile some of the most prominent determinants of change and speculate as to further evolution that may consequently occur during the next decade. The five main angles to be addressed are: protein–protein interactions; peptides and peptidomimetics; molecular diversity and pharmacological space; molecular pharmacodynamics (significance, potential and challenges); and early-stage clinical efficacy and safety. We then consider, in light of these, the future of medicinal chemistry and the educational preparation that will be required for future medicinal chemists. PMID:22004084

  19. Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

    International Nuclear Information System (INIS)

    Wloch, Marta; Gour, Jeffrey R; Piecuch, Piotr; Dean, David J; Hjorth-Jensen, Morten; Papenbrock, Thomas

    2005-01-01

    We discuss large-scale ab initio calculations of ground and excited states of 16 O and preliminary calculations for 15 O and 17 O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we are able to obtain the virtually converged results for 16 O and promising results for 15 O and 17 O at the level of two-body interactions. The calculated properties other than binding and excitation energies include charge radius and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to seven or eight major oscillator shells, for which nontruncated shell-model calculations for nuclei with A = 15-17 active particles are presently not possible

  20. Synthesis and luminescent properties of Y(As, Nb, P, V)O4:Eu3+ red phosphors by combinatorial chemistry method

    International Nuclear Information System (INIS)

    Zeon, Il Woon; Park, Hee Dong; Sohn, Kee Sun; Ryu, Seung Kon

    2001-01-01

    Eu doped YRO 4 (R=As, Nb, P, V)red phosphors were prepared by the combinatorial chemistry method. The quaternary material library of tetrahedron-type composition array was designed to investigate the luminescence of the host material under UV and VUV excitations (254, 147 nm). The photoluminescent characteristics of the samples were comparable to the commercially available red phosphors such as (Y, Gd)BO 3 :Eu 3+ and Y 2 O 3 :Eu 3+ . In view of the luminescence yield, V rich region was found to be optimum under UV excitation. But the results under VUV excitation were different from those of UV excitation, the samples of the composition containing a large amount of P shows the highest luminescence. Especially, higher luminescence was obtained in Y 0.9 (As 0.06 Nb 0.06 P 0.83 V 0.06 )O 4 :Eu 0.1 phosphors than commercial (Y, Gd)BO 3 red phosphors under 147 nm excitation

  1. Use of green chemistry methods in the extraction of dietary fibers from cactus rackets (Opuntia ficus indica): Structural and microstructural studies.

    Science.gov (United States)

    Cheikh Rouhou, Marwa; Abdelmoumen, Souhir; Thomas, Sabu; Attia, Hamadi; Ghorbel, Dorra

    2018-05-23

    This work aims to compare the development of three green chemistry methods in the extraction of cactus (Opuntia ficus indica) dietary fibers. The influence of extraction conditions (solvent nature: water, lemon juice and ethanol; extraction process: maceration and steam explosion; extraction time: 30 min, 1 h, 3 h, 5 h) on the chemical and structural composition was studied. Fourier Transform Infrared (FTIR) spectroscopy proved that all treatments do not affect the cellulose structure and could induce the reduction of hemicelluloses and lignin content. The steam treatment with lemon juice was the best treatment in term of quality of the fibers extracted. Through X-ray Diffraction (XRD) analysis, it was demonstrated that this treatment contributed to the destruction of the amorphous phase with preservation of the crystalline phase. Scanning electron microscopy (SEM) showed that the microstructure of the sample surface was uniform and contains arranged fibers. Atomic Force Microscopy (AFM) revealed fibers with 80 nm of diameter. Copyright © 2018. Published by Elsevier B.V.

  2. Water chemistry

    International Nuclear Information System (INIS)

    Hofstetter, K.J.; Baston, V.F.

    1986-01-01

    Prior to the accident, the coolants in the primary and secondary systems were within normal chemistry specifications for an operating pressurized water reactor with once-through steam generators. During and immediately after the accident, additional boric acid and sodium hydroxide were added to the primary coolant for control of criticality and radioiodine solubility. A primary to secondary leak developed contaminating the water in one steam generator. For about 5 years after the accident, the primary coolant was maintained at 3800 +. 100 ppm boron and 1000 +. 100 ppm sodium concentrations. Dissolved oxygen was maintained 7.5, corrosion caused by increased dissolved oxygen levels (up to 8 ppm) and higher chloride ion content (up to 5 ppm) is minimized. Chemical control of dissolved oxygen was discontinued and the coolant was processed. Prior to removal of the reactor vessel head, the boron concentration in the coolant was increased to ≅ 5000 ppm to support future defueling operations. Decontamination of the accident generated water is described in terms of contaminated water management. In addition, the decontamination and chemical lay-up conditions for the secondary system are presented along with an overview of chemical management at TMI-2

  3. Migration chemistry

    International Nuclear Information System (INIS)

    Carlsen, L.

    1992-05-01

    Migration chemistry, the influence of chemical -, biochemical - and physico-chemical reactions on the migration behaviour of pollutants in the environment, is an interplay between the actual natur of the pollutant and the characteristics of the environment, such as pH, redox conditions and organic matter content. The wide selection of possible pollutants in combination with varying geological media, as well as the operation of different chemical -, biochemical - and physico-chemical reactions compleactes the prediction of the influence of these processes on the mobility of pollutants. The report summarizes a wide range of potential pollutants in the terrestrial environment as well as a variety of chemical -, biochemical - and physico-chemical reactions, which can be expected to influence the migration behaviour, comprising diffusion, dispersion, convection, sorption/desorption, precipitation/dissolution, transformations/degradations, biochemical reactions and complex formation. The latter comprises the complexation of metal ions as well as non-polar organics to naturally occurring organic macromolecules. The influence of the single types of processes on the migration process is elucidated based on theoretical studies. The influence of chemical -, biochemical - and physico-chemical reactions on the migration behaviour is unambiguous, as the processes apparently control the transport of pollutants in the terrestrial environment. As the simple, conventional K D concept breaks down, it is suggested that the migration process should be described in terms of the alternative concepts chemical dispersion, average-elution-time and effective retention. (AB) (134 refs.)

  4. Diagnosis of bladder tumours in patients with macroscopic haematuria

    DEFF Research Database (Denmark)

    Gandrup, Karen L; Løgager, Vibeke B; Bretlau, Thomas

    2015-01-01

    patients underwent CTU, MRU and flexible cystoscopy. Two uroradiologists individually reviewed the images without any clinical information, using a questionnaire. Patient records and pathology reports were also reviewed. RESULTS: At flexible cystoscopy, MRU and CTU, 32, 19 and 15 bladder lesions were...... identified, respectively. Histopathology showed that 13 of the 29 biopsied lesions were transitional cell carcinomas. Compared with the histopathology, the sensitivity and specificity for detection of tumours by CTU and MRU were 61.5% and 94.9%, and 79.9% and 93.4%, respectively. False-positive detection...... of bladder tumours, compared with histopathology, was reported in seven CTUs and nine MRUs, whereas the number of false-negative findings was five for CTUs and three for MRUs. CONCLUSIONS: Split-bolus CTU or MRU cannot replace cystoscopy in cases of macroscopic haematuria. MRU has a higher sensitivity than...

  5. Polynomial parameterized representation of macroscopic cross section for PWR reactor

    International Nuclear Information System (INIS)

    Fiel, Joao Claudio B.

    2015-01-01

    The purpose of this work is to describe, by means of Tchebychev polynomial, a parameterized representation of the homogenized macroscopic cross section for PWR fuel element as a function of soluble boron concentration, moderator temperature, fuel temperature, moderator density and 235 U 92 enrichment. Analyzed cross sections are: fission, scattering, total, transport, absorption and capture. This parameterization enables a quick and easy determination of the problem-dependent cross-sections to be used in few groups calculations. The methodology presented here will enable to provide cross-sections values to perform PWR core calculations without the need to generate them based on computer code calculations using standard steps. The results obtained by parameterized cross-sections functions, when compared with the cross-section generated by SCALE code calculations, or when compared with K inf , generated by MCNPX code calculations, show a difference of less than 0.7 percent. (author)

  6. Macroscopic quantum electrodynamics of high-Q cavities

    Energy Technology Data Exchange (ETDEWEB)

    Khanbekyan, Mikayel

    2009-10-27

    In this thesis macroscopic quantum electrodynamics in linear media was applied in order to develop an universally valid quantum theory for the description of the interaction of the electromagnetic field with atomic sources in high-Q cavities. In this theory a complete description of the characteristics of the emitted radiation is given. The theory allows to show the limits of the applicability of the usually applied theory. In order to establish an as possible generally valid theory first the atom-field interaction was studied in the framework of macroscopic quantum electrodynamics in dispersive and absorptive media. In order to describe the electromagnetic field from Maxwell's equations was started, whereby the noise-current densities, which are connected with the absorption of the medium, were included. The solution of these equations expresses the electromagnetic field variables by the noise-current densities by means of Green's tensor of the macroscopic Maxwell equations. The explicit quantization is performed by means of the noise-current densities, whereby a diagonal Hamiltonian is introduced, which then guarantees the time development according to Maxwell's equation and the fulfillment of the fundamental simultaneous commutation relations of the field variables. In the case of the interaction of the medium-supported field with atoms the Hamiltonian must be extended by atom-field interactions energies, whereby the canonical coupling schemes of the minimal or multipolar coupling can be used. The dieelectric properties of the material bodies as well as their shape are coded in the Green tensor of the macroscopic Maxwell equations. As preparing step first the Green tensor was specified in order to derive three-dimensional input-output relations for the electromagnetic field operators on a plane multilayer structure. Such a general dewscription of the electromagnetic field allows the inclusion both of dispersion and absorption of the media and the

  7. Macroscopic Modeling of Transport Phenomena in Direct Methanol Fuel Cells

    DEFF Research Database (Denmark)

    Olesen, Anders Christian

    An increasing need for energy efficiency and high energy density has sparked a growing interest in direct methanol fuel cells for portable power applications. This type of fuel cell directly generates electricity from a fuel mixture consisting of methanol and water. Although this technology...... surpasses batteries in important areas, fundamental research is still required to improve durability and performance. Particularly the transport of methanol and water within the cell structure is difficult to study in-situ. A demand therefore exist for the fundamental development of mathematical models...... for studying their transport. In this PhD dissertation the macroscopic transport phenomena governing direct methanol fuel cell operation are analyzed, discussed and modeled using the two-fluid approach in the computational fluid dynamics framework of CFX 14. The overall objective of this work is to extend...

  8. Macroscopic Floquet topological crystalline steel and superconductor pump

    Science.gov (United States)

    Rossi, Anna M. E. B.; Bugase, Jonas; Fischer, Thomas M.

    2017-08-01

    The transport of a macroscopic steel sphere and a superconducting sphere on top of two-dimensional periodic magnetic patterns is studied experimentally and compared with the theory and with experiments on topological transport of magnetic colloids. Transport of the steel and superconducting sphere is achieved by moving an external permanent magnet on a closed loop around the two-dimensional crystal. The transport is topological, i.e., the spheres are transported by a primitive unit vector of the lattice when the external magnet loop winds around specific directions. We experimentally determine the set of directions the loops must enclose for nontrivial transport of the spheres into various directions. We show that the loops can be used to sort steel and superconducting spheres. We show that the topological transport is robust with respect to the scale of the system and therefore speculate on its down scalability to the molecular scale.

  9. Generation of macroscopic singlet states in atomic ensembles

    Science.gov (United States)

    Tóth, Géza; Mitchell, Morgan W.

    2010-05-01

    We study squeezing of the spin uncertainties by quantum non-demolition (QND) measurement in non-polarized spin ensembles. Unlike the case of polarized ensembles, the QND measurements can be performed with negligible back-action, which allows, in principle, perfect spin squeezing as quantified by Tóth et al (2007 Phys. Rev. Lett. 99 250405). The generated spin states approach many-body singlet states and contain a macroscopic number of entangled particles even when individual spin is large. We introduce the Gaussian treatment of unpolarized spin states and use it to estimate the achievable spin squeezing for realistic experimental parameters. Our proposal might have applications for magnetometry with a high spatial resolution or quantum memories storing information in decoherence free subspaces.

  10. Fault detection by surface seismic scanning tunneling macroscope: Field test

    KAUST Repository

    Hanafy, Sherif M.

    2014-08-05

    The seismic scanning tunneling macroscope (SSTM) is proposed for detecting the presence of near-surface impedance anomalies and faults. Results with synthetic data are consistent with theory in that scatterers closer to the surface provide brighter SSTM profiles than those that are deeper. The SSTM profiles show superresolution detection if the scatterers are in the near-field region of the recording line. The field data tests near Gulf of Aqaba, Haql, KSA clearly show the presence of the observable fault scarp, and identify the subsurface presence of the hidden faults indicated in the tomograms. Superresolution detection of the fault is achieved, even when the 35 Hz data are lowpass filtered to the 5-10 Hz band.

  11. Macroscopic chirality of a liquid crystal from nonchiral molecules

    International Nuclear Information System (INIS)

    Jakli, A.; Nair, G. G.; Lee, C. K.; Sun, R.; Chien, L. C.

    2001-01-01

    The transfer of chirality from nonchiral polymer networks to the racemic B2 phase of nonchiral banana-shaped molecules is demonstrated. This corresponds to the transfer of chirality from an achiral material to another achiral material. There are two levels of chirality transfers. (a) On a microscopic level the presence of a polymer network (chiral or nonchiral) favors a chiral state over a thermodynamically stable racemic state due to the inversion symmetry breaking at the polymer-liquid crystal interfaces. (b) A macroscopically chiral (enantimerically enriched) sample can be produced if the polymer network has a helical structure, and/or contains chemically chiral groups. The chirality transfer can be locally suppressed by exposing the liquid crystal to a strong electric field treatment

  12. Fault detection by surface seismic scanning tunneling macroscope: Field test

    KAUST Repository

    Hanafy, Sherif M.; Schuster, Gerard T.

    2014-01-01

    The seismic scanning tunneling macroscope (SSTM) is proposed for detecting the presence of near-surface impedance anomalies and faults. Results with synthetic data are consistent with theory in that scatterers closer to the surface provide brighter SSTM profiles than those that are deeper. The SSTM profiles show superresolution detection if the scatterers are in the near-field region of the recording line. The field data tests near Gulf of Aqaba, Haql, KSA clearly show the presence of the observable fault scarp, and identify the subsurface presence of the hidden faults indicated in the tomograms. Superresolution detection of the fault is achieved, even when the 35 Hz data are lowpass filtered to the 5-10 Hz band.

  13. The N-salicylidene aniline mesogen: Microscopic and macroscopic properties

    International Nuclear Information System (INIS)

    Nesrullazade, A.

    2004-01-01

    The vast majority of compounds exhibiting Iiquid crystalline phases may be regarded as having a rigid molecular central group with one or two flexible terminal alkyl or alkyloxy chains. The N-saIicyIidene anilines are very interesting and important materials both from fundamental and application points of view. These materials are on the one hand the ligands used to obtain metal containing complexes and on the other hand they are materials having the thermotropic mesomorphism. In this work we present investigations of microscopic and macroscopic properties of the 4-(Octyloxy)-N-(4-hexylphenyl)-2-hydrobenzaIimine (8SA) compound which was synthesized by our group. The 8SA compound shows the smectic C and nematic mesophases. These mesophases are enantiotropic and display specific confocal and schlieren textures, respectively. Thermotropic and thermodynamical properties of the straight and reverse phase transitions between smectic C and nematic mesophases and between nematic mesophase and isotropic liquid have been investigated

  14. Non-Poissonian photon statistics from macroscopic photon cutting materials.

    Science.gov (United States)

    de Jong, Mathijs; Meijerink, Andries; Rabouw, Freddy T

    2017-05-24

    In optical materials energy is usually extracted only from the lowest excited state, resulting in fundamental energy-efficiency limits such as the Shockley-Queisser limit for single-junction solar cells. Photon-cutting materials provide a way around such limits by absorbing high-energy photons and 'cutting' them into multiple low-energy excitations that can subsequently be extracted. The occurrence of photon cutting or quantum cutting has been demonstrated in a variety of materials, including semiconductor quantum dots, lanthanides and organic dyes. Here we show that photon cutting results in bunched photon emission on the timescale of the excited-state lifetime, even when observing a macroscopic number of optical centres. Our theoretical derivation matches well with experimental data on NaLaF 4 :Pr 3+ , a material that can cut deep-ultraviolet photons into two visible photons. This signature of photon cutting can be used to identify and characterize new photon-cutting materials unambiguously.

  15. Modeling Macroscopic Shape Distortions during Sintering of Multi-layers

    DEFF Research Database (Denmark)

    Tadesse Molla, Tesfaye

    as to help achieve defect free multi-layer components. The initial thickness ratio between the layers making the multi-layer has also significant effect on the extent of camber evolution depending on the material systems. During sintering of tubular bi-layer structures, tangential (hoop) stresses are very...... large compared to radial stresses. The maximum value of hoop stress, which can generate processing defects such as cracks and coating peel-offs, occurs at the beginning of the sintering cycle. Unlike most of the models defining material properties based on porosity and grain size only, the multi...... (firing). However, unintended features like shape instabilities of samples, cracks or delamination of layers may arise during sintering of multi-layer composites. Among these defects, macroscopic shape distortions in the samples can cause problems in the assembly or performance of the final component...

  16. Collective motion of macroscopic spheres floating on capillary ripples: dynamic heterogeneity and dynamic criticality.

    Science.gov (United States)

    Sanlı, Ceyda; Saitoh, Kuniyasu; Luding, Stefan; van der Meer, Devaraj

    2014-09-01

    When a densely packed monolayer of macroscopic spheres floats on chaotic capillary Faraday waves, a coexistence of large scale convective motion and caging dynamics typical for glassy systems is observed. We subtract the convective mean flow using a coarse graining (homogenization) method and reveal subdiffusion for the caging time scales followed by a diffusive regime at later times. We apply the methods developed to study dynamic heterogeneity and show that the typical time and length scales of the fluctuations due to rearrangements of observed particle groups significantly increase when the system approaches its largest experimentally accessible packing concentration. To connect the system to the dynamic criticality literature, we fit power laws to our results. The resultant critical exponents are consistent with those found in densely packed suspensions of colloids.

  17. Study on Tensile Properties of Nanoreinforced Epoxy Polymer: Macroscopic Experiments and Nanoscale FEM Simulation Prediction

    Directory of Open Access Journals (Sweden)

    Zhenqing Wang

    2013-01-01

    Full Text Available The effect of nanosilica contents on mechanical properties of the epoxy matrix with some nanoparticle aggregations was studied in macroscopic experiments and nanoscale simulation, particularly with regard to the effective modulus and ultimate stress. Three analytical models were used to obtain the effective elastic modulus of nanoparticle-reinforced composites. Based on Monte-Carlo method, the special program for the automatic generation of 2D random distribution particles without overlapping was developed for nanocomposite modeling. Weight fractions of nanoparticles were converted to volume fractions, in order to coordinate the content unit in the simulation. In numerical analysis, the weak interface strengthening and toughening mechanism was adopted. Virtual crack closure technique (VCCT and extended finite element method (XFEM were used to simulate phenomena of nanoparticle debonding and matrix crack growth. Experimental and simulation results show a good agreement with each other. By way of simulation, the weak interface toughening and strengthening mechanism of nanocomposites is confirmed.

  18. Averaging problem in general relativity, macroscopic gravity and using Einstein's equations in cosmology.

    Science.gov (United States)

    Zalaletdinov, R. M.

    1998-04-01

    The averaging problem in general relativity is briefly discussed. A new setting of the problem as that of macroscopic description of gravitation is proposed. A covariant space-time averaging procedure is described. The structure of the geometry of macroscopic space-time, which follows from averaging Cartan's structure equations, is described and the correlation tensors present in the theory are discussed. The macroscopic field equations (averaged Einstein's equations) derived in the framework of the approach are presented and their structure is analysed. The correspondence principle for macroscopic gravity is formulated and a definition of the stress-energy tensor for the macroscopic gravitational field is proposed. It is shown that the physical meaning of using Einstein's equations with a hydrodynamic stress-energy tensor in looking for cosmological models means neglecting all gravitational field correlations. The system of macroscopic gravity equations to be solved when the correlations are taken into consideration is given and described.

  19. Visualizing Molecular Chirality in the Organic Chemistry Laboratory Using Cholesteric Liquid Crystals

    Science.gov (United States)

    Popova, Maia; Bretz, Stacey Lowery; Hartley, C. Scott

    2016-01-01

    Although stereochemistry is an important topic in second-year undergraduate organic chemistry, there are limited options for laboratory activities that allow direct visualization of macroscopic chiral phenomena. A novel, guided-inquiry experiment was developed that allows students to explore chirality in the context of cholesteric liquid crystals.…

  20. Virtual Laboratory in the Role of Dynamic Visualisation for Better Understanding of Chemistry in Primary School

    Science.gov (United States)

    Herga, Nataša Rizman; Cagran, Branka; Dinevski, Dejan

    2016-01-01

    Understanding chemistry includes the ability to think on three levels: the macroscopic level, the symbolic level, and the level of particles--sub-microscopic level. Pupils have the most difficulty when trying to understand the sub-microscopic level because it is outside their range of experience. A virtual laboratory enables a simultaneous…

  1. Multidisciplinary research in space sciences and engineering with emphasis on theoretical chemistry

    Science.gov (United States)

    Hirschfelder, J. O.; Curtiss, C. F.

    1974-01-01

    A broad program is reported of research in theoretical chemistry, particularly in molecular quantum and statistical mechanics, directed toward determination of the physical and chemical properties of materials, relation of these macroscopic properties to properties of individual molecules, and determination of the structure and properties of the individual molecules. Abstracts are presented for each research project conducted during the course of the program.

  2. Electron tunneling in chemistry

    International Nuclear Information System (INIS)

    Zamaraev, K.I.; Khajrutdinov, R.F.; Zhdanov, V.P.; Molin, Yu.N.

    1985-01-01

    Results of experimental and theoretical investigations are outlined systematically on electron tunnelling in chemical reactions. Mechanism of electron transport to great distances is shown to be characteristic to chemical compounds of a wide range. The function of tunnel reactions is discussed for various fields of chemistry, including radiation chemistry, electrochemistry, chemistry of solids, chemistry of surface and catalysis

  3. Macroscopic lattice Boltzmann model for heat and moisture transfer process with phase transformation in unsaturated porous media during freezing process

    Directory of Open Access Journals (Sweden)

    Song Wenyu

    2017-06-01

    Full Text Available In the current study, a macroscopic lattice Boltzmann model for simulating the heat and moisture transport phenomenon in unsaturated porous media during the freezing process was proposed. The proposed model adopted percolation threshold to reproduce the extra resistance in frozen fringe during the freezing process. The freezing process in Kanagawa sandy loam soil was demonstrated by the proposed model. The numerical result showed good agreement with the experimental result. The proposed model also offered higher computational efficiency and better agreement with the experimental result than the existing numerical models. Lattice Boltzmann method is suitable for simulating complex heat and mass transfer process in porous media at macroscopic scale under proper dimensionless criterion, which makes it a potentially powerful tool for engineering application.

  4. Ninth international symposium on hot atom chemistry. Abstracts

    International Nuclear Information System (INIS)

    1977-01-01

    Abstracts of the papers presented at the Symposium are compiled. The topics considered were chemical dynamics of high energy reactions, hot atom chemistry in organic compounds of tritium, nitrogen, oxygen, and halogens, theory and chemical dynamics of hot atom reactions as determined by beam studies, solid state reactions of recoil atoms and implanted ions, hot atom chemistry in energy-related research, hot atom chemistry in inorganic compounds of oxygen and tritium, hot positronium chemistry, applied hot atom chemistry in labelling, chemical effects of radioactive decay, decay-induced reactions and excitation labelling, physical methods in hot atom chemistry, and hot atom reactions in radiation and stratospheric chemistry

  5. Chemistry Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Purpose: To conduct fundamental studies of highway materials aimed at understanding both failure mechanisms and superior performance. New standard test methods are...

  6. Demonstrations for scanning probe microscopy based on a macroscopic analogy

    Czech Academy of Sciences Publication Activity Database

    Hajková, Z.; Fejfar, Antonín; Smejkal, P.

    2013-01-01

    Roč. 90, č. 3 (2013), s. 361-363 ISSN 0021-9584 R&D Projects: GA MŠk(CZ) LM2011026 Institutional support: RVO:68378271 Keywords : high school /introductory chemistry * first-year undergraduate/genera * demonstrations * interdisciplinary/multidisciplinary * analogies/transfer * atomic Subject RIV: AM - Education Impact factor: 1.001, year: 2013 http://pubs.acs.org/doi/abs/10.1021/ed3004947

  7. Chromium Chemistry in the Subsurface

    Science.gov (United States)

    Chromium (VI) (Cr) is carcinogenic and a threat to human and ecological health. There are adequate and acceptable methods to characterize and assess Cr contaminated sites. Cr chemistry in the environment is well understood. There are documented methods to address Cr contaminat...

  8. Finite element simulation of nanoindentation tests using a macroscopic computational model

    International Nuclear Information System (INIS)

    Khelifa, Mourad; Fierro, Vanessa; Celzard, Alain

    2014-01-01

    The aim of this work was to develop a numerical procedure to simulate nanoindentation tests using a macroscopic computational model. Both theoretical and numerical aspects of the proposed methodology, based on the coupling of isotropic elasticity and anisotropic plasticity described with the quadratic criterion of Hill are presented to model this behaviour. The anisotropic plastic behaviour accounts for the mixed nonlinear hardening (isotropic and kinematic) under large plastic deformation. Nanoindentation tests were simulated to analyse the nonlinear mechanical behaviour of aluminium alloy. The predicted results of the finite element (FE) modelling are in good agreement with the experimental data, thereby confirming the accuracy level of the suggested FE method of analysis. The effects of some technological and mechanical parameters known to have an influence during the nanoindentation tests were also investigated.

  9. Macroscopic Quantum States and Quantum Phase Transition in the Dicke Model

    International Nuclear Information System (INIS)

    Lian Jin-Ling; Zhang Yuan-Wei; Liang Jiu-Qing

    2012-01-01

    The energy spectrum of Dicke Hamiltonians with and without the rotating wave approximation for an arbitrary atom number is obtained analytically by means of the variational method, in which the effective pseudo-spin Hamiltonian resulting from the expectation value in the boson-field coherent state is diagonalized by the spin-coherent-state transformation. In addition to the ground-state energy, an excited macroscopic quantum-state is found corresponding to the south- and north-pole gauges of the spin-coherent states, respectively. Our results of ground-state energies in exact agreement with various approaches show that these models exhibit a zero-temperature quantum phase transition of the second order for any number of atoms, which was commonly considered as a phenomenon of the thermodynamic limit with the atom number tending to infinity. The critical behavior of the geometric phase is analyzed. (general)

  10. Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling

    Directory of Open Access Journals (Sweden)

    Ahmad Arabi Shamsabadi

    2016-04-01

    Full Text Available This paper presents an experimental study of the self-initiation reaction of n-butyl acrylate (n-BA in free-radical polymerization. For the first time, the frequency factor and activation energy of the monomer self-initiation reaction are estimated from measurements of n-BA conversion in free-radical homo-polymerization initiated only by the monomer. The estimation was carried out using a macroscopic mechanistic mathematical model of the reactor. In addition to already-known reactions that contribute to the polymerization, the model considers a n-BA self-initiation reaction mechanism that is based on our previous electronic-level first-principles theoretical study of the self-initiation reaction. Reaction rate equations are derived using the method of moments. The reaction-rate parameter estimates obtained from conversion measurements agree well with estimates obtained via our purely-theoretical quantum chemical calculations.

  11. Macroscopic optical constants of a cloud of randomly oriented nonspherical scatterers

    International Nuclear Information System (INIS)

    Borghese, F.; Denti, P.; Saija, R.; Toscano, G.; Sindoni, O.I.

    1984-01-01

    A method to calculate the macroscopic optical constants of a low-density medium consisting of a cloud of identical nonspherical scatterers is presented. The scatterers in the medium are clusters of dielectric spheres and the electromagnetic field scattered by each of the clusters is obtained as a superposition of multipole fields, as previously proposed by the authors. The transformation properties of the spherical multipoles under rotation allow the orientation-dependent terms in the expression for the forward-scattering amplitude of each of the clusters to be factored out. In this way the sum of the scattering amplitudes of the clusters with different orientations, needed to calculate the optical response of the medium, is greatly facilitated and admits a simple analytic expression in the case of randomly oriented clusters. Results of calculations of the optical constants for a few model media are presented

  12. Macroscopic-microscopic energy of rotating nuclei in the fusion-like deformation valley

    International Nuclear Information System (INIS)

    Gherghescu, R.A.; Royer, Guy

    2000-01-01

    The energy of rotating nuclei in the fusion-like deformation valley has been determined within a liquid drop model including the proximity energy, the two-center shell model and the Strutinsky method. The potential barriers of the 84 Zr, 132 Ce, 152 Dy and 192 Hg nuclei have been determined. A first minimum having a microscopic origin and lodging the normally deformed states disappears with increasing angular momenta. The microscopic and macroscopic energies contribute to generate a second minimum where superdeformed states may survive. It becomes progressively the lowest one at intermediate spins. At higher angular momenta, the minimum moves towards the foot of the external fission barrier leading to hyperdeformed quasi-molecular states. (author)

  13. Macroscopic Model and Simulation Analysis of Air Traffic Flow in Airport Terminal Area

    Directory of Open Access Journals (Sweden)

    Honghai Zhang

    2014-01-01

    Full Text Available We focus on the spatiotemporal characteristics and their evolvement law of the air traffic flow in airport terminal area to provide scientific basis for optimizing flight control processes and alleviating severe air traffic conditions. Methods in this work combine mathematical derivation and simulation analysis. Based on cell transmission model the macroscopic models of arrival and departure air traffic flow in terminal area are established. Meanwhile, the interrelationship and influential factors of the three characteristic parameters as traffic flux, density, and velocity are presented. Then according to such models, the macro emergence of traffic flow evolution is emulated with the NetLogo simulation platform, and the correlativity of basic traffic flow parameters is deduced and verified by means of sensitivity analysis. The results suggest that there are remarkable relations among the three characteristic parameters of the air traffic flow in terminal area. Moreover, such relationships evolve distinctly with the flight procedures, control separations, and ATC strategies.

  14. Physics, radiology, and chemistry. 5. ed.

    International Nuclear Information System (INIS)

    Linde, O.K.; Knigge, H.J.

    1978-01-01

    This book is an introduction into physics and chemistry especially for medical personnel. After a general introduction, measurement methods, mechanics including mechanics of colid bodies, fluids and gases, heat, optics, acoustics, electricity, radiations including their biological effects, general chemistry, anorganic and organic chemistry are treated. Every chapter contains exercises mostly in connection with medical and biological effects. Futhermore connections with biology and medicine are considered. (HSI) [de

  15. Green chemistry: A tool in Pharmaceutical Chemistry

    OpenAIRE

    Smita Talaviya; Falguni Majumdar

    2012-01-01

    Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces or eliminates the use or generation of hazardous substances in all steps of particular synthesis or process. Chemists and medicinal scientists can greatly reduce the risk to human health and the environment by following all the valuable principles of green chemistry. The most simple and direct way to apply green chemistry in pharmaceut...

  16. Analytical chemistry experiment

    International Nuclear Information System (INIS)

    Park, Seung Jo; Paeng, Seong Gwan; Jang, Cheol Hyeon

    1992-08-01

    This book deals with analytical chemistry experiment with eight chapters. It explains general matters that require attention on experiment, handling of medicine with keep and class, the method for handling and glass devices, general control during experiment on heating, cooling, filtering, distillation and extraction and evaporation and dry, glass craft on purpose of the craft, how to cut glass tube and how to bend glass tube, volumetric analysis on neutralization titration and precipitation titration, gravimetric analysis on solubility product, filter and washing and microorganism experiment with necessary tool, sterilization disinfection incubation and appendixes.

  17. Principles of quantum chemistry

    CERN Document Server

    George, David V

    2013-01-01

    Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

  18. Chemistry-Nuclear Chemistry Division. Progress report, October 1980-September 1981

    International Nuclear Information System (INIS)

    Ryan, R.R.

    1982-05-01

    This report describes major progress in the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory during FY 1981. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, medical radioisotopes research, element migration and fixation, nuclear waste isolation research, inorganic and structural chemistry, isotope separation, analysis and applications, the newly established Nuclear Magnetic Resonance Center, atomic and molecular collisions, molecular spectroscopy, nuclear cosmochemistry, nuclear structure and reactions, pion charge exchange, radiochemical separations, theoretical chemistry, and unclassified weapons research

  19. Chemistry-Nuclear Chemistry Division. Progress report, October 1980-September 1981

    Energy Technology Data Exchange (ETDEWEB)

    Ryan, R.R. (comp.)

    1982-05-01

    This report describes major progress in the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory during FY 1981. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, medical radioisotopes research, element migration and fixation, nuclear waste isolation research, inorganic and structural chemistry, isotope separation, analysis and applications, the newly established Nuclear Magnetic Resonance Center, atomic and molecular collisions, molecular spectroscopy, nuclear cosmochemistry, nuclear structure and reactions, pion charge exchange, radiochemical separations, theoretical chemistry, and unclassified weapons research.

  20. Magnetic resonance imaging-determined synovial membrane and joint effusion volumes in rheumatoid arthritis and osteoarthritis: comparison with the macroscopic and microscopic appearance of the synovium

    DEFF Research Database (Denmark)

    Østergaard, Mikkel; Stoltenberg, M; Løvgreen-Nielsen, P

    1997-01-01

    OBJECTIVE: To evaluate the relationship between synovial membrane and joint effusion volumes determined by magnetic resonance imaging (MRI) and macroscopic and microscopic synovial pathologic findings in patients with rheumatoid arthritis (RA) and osteoarthritis (OA). METHODS: Synovial biopsies...... were performed, and macroscopic grades of synovitis assigned, at preselected knee sites during arthroscopy or arthrotomy in 17 knees with RA and 25 with OA. Synovial inflammation and 9 separate tissue characteristics were graded histologically. Synovial membrane and joint effusion volumes were...... membrane and effusion volumes may be sensitive markers and/or predictors of disease activity and treatment outcome in RA....