WorldWideScience

Sample records for nonzero chemical potential

  1. Large Nc QCD at nonzero chemical potential

    International Nuclear Information System (INIS)

    Cohen, Thomas D.

    2004-01-01

    The general issue of large N c QCD at nonzero chemical potential is considered with a focus on understanding the difference between large N c QCD with an isospin chemical potential and large N c QCD with a baryon chemical potential. A simple diagrammatic analysis analogous to 't Hooft's analysis at μ=0 implies that the free energy with a given baryon chemical potential is equal to the free energy with an isospin chemical potential of the same value plus 1/N c corrections. Phenomenologically, these two systems behave quite differently. A scenario to explain this difference in light of the diagrammatic analysis is explored. This scenario is based on a phase transition associated with pion condensation when the isospin chemical potential exceeds m π /2; associated with this transition there is breakdown of the 1/N c expansion--in the pion condensed phase there is a distinct 1/N c expansion including a larger set of diagrams. While this scenario is natural, there are a number of theoretical issues which at least superficially challenge it. Most of these can be accommodated. However, the behavior of quenched QCD which raises a number of apparently analogous issues cannot be easily understood completely in terms of an analogous scenario. Thus, the overall issue remains open

  2. Fluctuation induced critical behavior at nonzero temperature and chemical potential

    International Nuclear Information System (INIS)

    Splittorff, K.; Lenaghan, J.T.; Wirstam, J.

    2003-01-01

    We discuss phase transitions in relativistic systems as a function of both the chemical potential and temperature. The presence of a chemical potential explicitly breaks Lorentz invariance and may additionally break other internal symmetries. This introduces new subtleties in the determination of the critical properties. We discuss separately three characteristic effects of a nonzero chemical potential. First, we consider only the explicit breaking of Lorentz invariance using a scalar field theory with a global U(1) symmetry. Second, we study the explicit breaking of an internal symmetry in addition to Lorentz invariance using two-color QCD at nonzero baryonic chemical potential. Finally, we consider the spontaneous breaking of a symmetry using three-color QCD at nonzero baryonic and isospin chemical potential. For each case, we derive the appropriate three-dimensional effective theory at criticality and study the effect of the chemical potential on the fixed point structure of the β functions. We find that the order of the phase transition is not affected by the explicit breaking of Lorentz invariance but is sensitive to the breaking of additional symmetries by the chemical potential

  3. Phase diagram of the Dirac spectrum at nonzero chemical potential

    International Nuclear Information System (INIS)

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

    2008-01-01

    The Dirac spectrum of QCD with dynamical fermions at nonzero chemical potential is characterized by three regions: a region with a constant eigenvalue density, a region where the eigenvalue density shows oscillations that grow exponentially with the volume and the remainder of the complex plane where the eigenvalue density is zero. In this paper we derive the phase diagram of the Dirac spectrum from a chiral Lagrangian. We show that the constant eigenvalue density corresponds to a pion condensed phase while the strongly oscillating region is given by a kaon condensed phase. The normal phase with nonzero chiral condensate but vanishing Bose condensates coincides with the region of the complex plane where there are no eigenvalues.

  4. Lattice fermions at non-zero temperature and chemical potential

    International Nuclear Information System (INIS)

    Bender, I.

    1993-01-01

    We study the free fermion gas at finite temperature and chemical potential in the lattice regularized version proposed by Hasenfratz and Karsch. Special emphasis is placed on the identification of the particle and antiparticle contributions to the partition function. In the case of naive fermions we show that the partition function no longer separates into particle-antiparticle contributions in the way familiar from the continuum formulation. The use of Wilson fermions, on the other hand, eliminates this unpleasant feature, and leads, after subtracting the vacuum contributions, to the familiar expressions for the average energy and charge densities. (orig.)

  5. Two-color QCD with non-zero chiral chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Braguta, V.V. [Institute for High Energy Physics NRC “Kurchatov Institute' ,142281 Protvino (Russian Federation); Far Eastern Federal University, School of Biomedicine,690950 Vladivostok (Russian Federation); Goy, V.A. [Far Eastern Federal University, School of Natural Sciences,690950 Vladivostok (Russian Federation); Ilgenfritz, E.M. [Joint Institute for Nuclear Research,BLTP, 141980 Dubna (Russian Federation); Kotov, A.Yu. [Institute of Theoretical and Experimental Physics,117259 Moscow (Russian Federation); Molochkov, A.V. [Far Eastern Federal University, School of Biomedicine,690950 Vladivostok (Russian Federation); Müller-Preussker, M.; Petersson, B. [Humboldt-Universität zu Berlin, Institut für Physik,12489 Berlin (Germany)

    2015-06-16

    The phase diagram of two-color QCD with non-zero chiral chemical potential is studied by means of lattice simulation. We focus on the influence of a chiral chemical potential on the confinement/deconfinement phase transition and the breaking/restoration of chiral symmetry. The simulation is carried out with dynamical staggered fermions without rooting. The dependences of the Polyakov loop, the chiral condensate and the corresponding susceptibilities on the chiral chemical potential and the temperature are presented. The critical temperature is observed to increase with increasing chiral chemical potential.

  6. S-parameter at Non-Zero Temperature and Chemical Potential

    DEFF Research Database (Denmark)

    Søndergaard, Ulrik Ishøj; Sannino, Francesco; Pica, Claudio

    2011-01-01

    We compute the finite-temperature and matter density corrections to the S-parameter at the one loop level. At non-zero temperature T and matter density Lorentz symmetry breaks and therefore we suggest a suitable generalization of the S-parameter. By computing the plasma correction, we discover...... a reduction of the S-parameter in the physically relevant region of small external momenta for any non-zero chemical potential and T. In particular, the S-parameter vanishes at small m/T, where m is the mass of the fermions, due to the finite extent of the temporal direction. Our results are directly...

  7. Chiral condensate at nonzero chemical potential in the microscopic limit of QCD

    International Nuclear Information System (INIS)

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

    2008-01-01

    The chiral condensate in QCD at zero temperature does not depend on the quark chemical potential (up to one-third the nucleon mass), whereas the spectral density of the Dirac operator shows a strong dependence on the chemical potential. The cancellations which make this possible also occur on the microscopic scale, where they can be investigated by means of a random matrix model. We show that they can be understood in terms of orthogonality properties of orthogonal polynomials. In the strong non-Hermiticity limit they are related to integrability properties of the spectral density. As a by-product we find exact analytical expressions for the partially quenched chiral condensate in the microscopic domain at nonzero chemical potential.

  8. NUMERICAL ALGORITHMS AT NON-ZERO CHEMICAL POTENTIAL. PROCEEDINGS OF RIKEN BNL RESEARCH CENTER WORKSHOP, VOLUME 19

    International Nuclear Information System (INIS)

    Blum, T.; Creutz, M.

    1999-01-01

    The RIKEN BNL Research Center hosted its 19th workshop April 27th through May 1, 1999. The topic was Numerical Algorithms at Non-Zero Chemical Potential. QCD at a non-zero chemical potential (non-zero density) poses a long-standing unsolved challenge for lattice gauge theory. Indeed, it is the primary unresolved issue in the fundamental formulation of lattice gauge theory. The chemical potential renders conventional lattice actions complex, practically excluding the usual Monte Carlo techniques which rely on a positive definite measure for the partition function. This ''sign'' problem appears in a wide range of physical systems, ranging from strongly coupled electronic systems to QCD. The lack of a viable numerical technique at non-zero density is particularly acute since new exotic ''color superconducting'' phases of quark matter have recently been predicted in model calculations. A first principles confirmation of the phase diagram is desirable since experimental verification is not expected soon. At the workshop several proposals for new algorithms were made: cluster algorithms, direct simulation of Grassman variables, and a bosonization of the fermion determinant. All generated considerable discussion and seem worthy of continued investigation. Several interesting results using conventional algorithms were also presented: condensates in four fermion models, SU(2) gauge theory in fundamental and adjoint representations, and lessons learned from strong; coupling, non-zero temperature and heavy quarks applied to non-zero density simulations

  9. Unquenched Complex Dirac Spectra at Nonzero Chemical Potential: Two-Color QCD Lattice Data versus Matrix Model

    International Nuclear Information System (INIS)

    Akemann, Gernot; Bittner, Elmar

    2006-01-01

    We compare analytic predictions of non-Hermitian chiral random matrix theory with the complex Dirac operator eigenvalue spectrum of two-color lattice gauge theory with dynamical fermions at nonzero chemical potential. The Dirac eigenvalues come in complex conjugate pairs, making the action of this theory real and positive for our choice of two staggered flavors. This enables us to use standard Monte Carlo simulations in testing the influence of the chemical potential and quark mass on complex eigenvalues close to the origin. We find excellent agreement between the analytic predictions and our data for two different volumes over a range of chemical potentials below the chiral phase transition. In particular, we detect the effect of unquenching when going to very small quark masses

  10. The QCD equation of state for two flavours at non-zero chemical potential

    CERN Document Server

    Ejiri, S; Döring, M; Hands, S J; Kaczmarek, O; Karsch, Frithjof; Laermann, E; Redlich, K

    2006-01-01

    We present results of a simulation of 2 flavour QCD on a $16^3\\times4$ lattice using p4-improved staggered fermions with bare quark mass $m/T=0.4$. Derivatives of the thermodynamic grand canonical partition function $Z(V,T,\\mu_u,\\mu_d)$ with respect to chemical potentials $\\mu_{u,d}$ for different quark flavours are calculated up to sixth order, enabling estimates of the pressure and the quark number density as well as the chiral condensate and various susceptibilities as functions of $\\mu_{u,d}$ via Taylor series expansion. Results are compared to high temperature perturbation theory as well as a hadron resonance gas model. We also analyze baryon as well as isospin fluctuations and discuss the relation to the chiral critical point in the QCD phase diagram. We moreover discuss the dependence of the heavy quark free energy on the chemical potential.

  11. Perturbative study of the QCD phase diagram for heavy quarks at nonzero chemical potential: Two-loop corrections

    Science.gov (United States)

    Maelger, J.; Reinosa, U.; Serreau, J.

    2018-04-01

    We extend a previous investigation [U. Reinosa et al., Phys. Rev. D 92, 025021 (2015), 10.1103/PhysRevD.92.025021] of the QCD phase diagram with heavy quarks in the context of background field methods by including the two-loop corrections to the background field effective potential. The nonperturbative dynamics in the pure-gauge sector is modeled by a phenomenological gluon mass term in the Landau-DeWitt gauge-fixed action, which results in an improved perturbative expansion. We investigate the phase diagram at nonzero temperature and (real or imaginary) chemical potential. Two-loop corrections yield an improved agreement with lattice data as compared to the leading-order results. We also compare with the results of nonperturbative continuum approaches. We further study the equation of state as well as the thermodynamic stability of the system at two-loop order. Finally, using simple thermodynamic arguments, we show that the behavior of the Polyakov loops as functions of the chemical potential complies with their interpretation in terms of quark and antiquark free energies.

  12. Conductivity of graphene in the framework of Dirac model: Interplay between nonzero mass gap and chemical potential

    Science.gov (United States)

    Klimchitskaya, G. L.; Mostepanenko, V. M.; Petrov, V. M.

    2017-12-01

    The complete theory of electrical conductivity of graphene at arbitrary temperature is developed with taking into account mass-gap parameter and chemical potential. Both the in-plane and out-of-plane conductivities of graphene are expressed via the components of the polarization tensor in (2+1)-dimensional space-time analytically continued to the real frequency axis. Simple analytic expressions for both the real and imaginary parts of the conductivity of graphene are obtained at zero and nonzero temperature. They demonstrate an interesting interplay depending on the values of mass gap and chemical potential. In the local limit, several results obtained earlier using various approximate and phenomenological approaches are reproduced, refined, and generalized. The numerical computations of both the real and imaginary parts of the conductivity of graphene are performed to illustrate the obtained results. The analytic expressions for the conductivity of graphene obtained in this paper can serve as a guide in the comparison between different theoretical approaches and between experiment and theory.

  13. Dual simulation of the massless lattice Schwinger model with topological term and non-zero chemical potential

    Science.gov (United States)

    Göschl, Daniel

    2018-03-01

    We discuss simulation strategies for the massless lattice Schwinger model with a topological term and finite chemical potential. The simulation is done in a dual representation where the complex action problem is solved and the partition function is a sum over fermion loops, fermion dimers and plaquette-occupation numbers. We explore strategies to update the fermion loops coupled to the gauge degrees of freedom and check our results with conventional simulations (without topological term and at zero chemical potential), as well as with exact summation on small volumes. Some physical implications of the results are discussed.

  14. Density profiles of small Dirac operator eigenvalues for two color QCD at nonzero chemical potential compared to matrix models

    OpenAIRE

    Akemann, G; Bittner, E; Lombardo, M; Markum, H; Pullirsch, R

    2004-01-01

    We investigate the eigenvalue spectrum of the staggered Dirac matrix in two color QCD at finite chemical potential. The profiles of complex eigenvalues close to the origin are compared to a complex generalization of the chiral Gaussian Symplectic Ensemble, confirming its predictions for weak and strong non-Hermiticity. They differ from the QCD symmetry class with three colors by a level repulsion from both the real and imaginary axis.

  15. Density profiles of small Dirac operator eigenvalues for two color QCD at nonzero chemical potential compared to matrix models

    International Nuclear Information System (INIS)

    Akemann, Gernot; Bittner, Elmar; Lombardo, Maria-Paola; Markum, Harald; Pullirsch, Rainer

    2005-01-01

    We investigate the eigenvalue spectrum of the staggered Dirac matrix in two color QCD at finite chemical potential. The profiles of complex eigenvalues close to the origin are compared to a complex generalization of the chiral Gaussian Symplectic Ensemble, confirming its predictions for weak and strong non-Hermiticity. They differ from the QCD symmetry class with three colors by a level repulsion from both the real and imaginary axis

  16. On the proposed second law paradox in a nonzero floating potential

    International Nuclear Information System (INIS)

    Cruden, Brett A.

    2001-01-01

    A second law paradox was previously proposed for a plasma contained within an infinite blackbody. The proposed second law paradox was dependent on the plasma having a nonzero floating potential [D. P. Sheehan and J. D. Means, Phys. Plasmas 5, 2469 (1998)]. This work demonstrates that a nonzero floating potential is indicative of some energy contained within the plasma that can be withdrawn from the plasma without violation of the second law. Furthermore, it is shown from the probe theory that the plasma in this hypothetical configuration must have a floating potential of zero at steady state

  17. First non-zero terms for the Taylor expansion at 1 of the Conway potential function

    NARCIS (Netherlands)

    Buryak, A.Y.

    2011-01-01

    The Conway potential function ∇ L (t 1,...,t l ) of an ordered oriented link L = L 1 ∪ L 2 ∪ ... ∪ L l ⊂ S 3 is considered. In general, this function is not determined by the linking numbers and the Conway potential functions of the components. However, the first two nonzero terms of the Taylor

  18. Floating potential in electronegative plasmas for non-zero ion temperatures

    Science.gov (United States)

    Regodón, Guillermo Fernando; Fernández Palop, José Ignacio; Tejero-del-Caz, Antonio; Díaz-Cabrera, Juan Manuel; Carmona-Cabezas, Rafael; Ballesteros, Jerónimo

    2018-02-01

    The floating potential of a Langmuir probe immersed in an electronegative plasma is studied theoretically under the assumption of radial positive ion fluid movement for non-zero positive ion temperature: both cylindrical and spherical geometries are studied. The model is solvable exactly. The special characteristics of the electronegative pre-sheath are found and the influence of the stratified electronegative pre-sheath is shown to be very small in practical applications. It is suggested that the use of the floating potential in the measurement of negative ions population density is convenient, in view of the numerical results obtained. The differences between the two radial geometries, which become very important for small probe radii of the order of magnitude of the Debye length, are studied.

  19. Approximate analytical solutions of Klein-Gordon equation with Hulthen potentials for nonzero angular momentum

    International Nuclear Information System (INIS)

    Chen Changyuan; Sun Dongsheng; Lu Falin

    2007-01-01

    Using the exponential function transformation approach along with an approximation for the centrifugal potential, the radial Klein-Gordon equation with the vector and scalar Hulthen potential is transformed to a hypergeometric differential equation. The approximate analytical solutions of bound states are attained for different l. The analytical energy equation and the unnormalized radial wave functions expressed in terms of hypergeometric polynomials are given

  20. Canonical ensembles and nonzero density quantum chromodynamics

    International Nuclear Information System (INIS)

    Hasenfratz, A.; Toussaint, D.

    1992-01-01

    We study QCD with nonzero chemical potential on 4 4 lattices by averaging over the canonical partition functions, or sectors with fixed quark number. We derive a condensed matrix of size 2x3xL 3 whose eigenvalues can be used to find the canonical partition functions. We also experiment with a weight for configuration generation which respects the Z(3) symmetry which forces the canonical partition function to be zero for quark numbers that are not multiples of three. (orig.)

  1. Phase transitions at finite chemical potential in grand unified theories

    International Nuclear Information System (INIS)

    Bailin, D.; Love, A.

    1984-01-01

    We discuss the circumstances in which non-zero chemical potentials might prevent symmetry restoration in phase transitions in the early universe at grand unification or partial unification scales. The general arguments are illustrated by consideration of SO(10) and SU(5) grand unified theories. (orig.)

  2. Chemical potential and the gap equation

    International Nuclear Information System (INIS)

    Chen Huan; Yuan Wei; Chang Lei; Liu Yuxin; Klaehn, Thomas; Roberts, Craig D.

    2008-01-01

    In general, the kernel of QCD's gap equation possesses a domain of analyticity upon which the equation's solution at nonzero chemical potential is simply obtained from the in-vacuum result through analytic continuation. On this domain the single-quark number- and scalar-density distribution functions are μ independent. This is illustrated via two models for the gap equation's kernel. The models are alike in concentrating support in the infrared. They differ in the form of the vertex, but qualitatively the results are largely insensitive to the Ansatz. In vacuum both models realize chiral symmetry in the Nambu-Goldstone mode, and in the chiral limit, with increasing chemical potential, they exhibit a first-order chiral symmetry restoring transition at μ≅M(0), where M(p 2 ) is the dressed-quark mass function.

  3. QCD at finite isospin chemical potential

    Science.gov (United States)

    Brandt, Bastian B.; Endrődi, Gergely; Schmalzbauer, Sebastian

    2018-03-01

    We investigate the properties of QCD at finite isospin chemical potential at zero and non-zero temperatures. This theory is not affected by the sign problem and can be simulated using Monte-Carlo techniques. With increasing isospin chemical potential and temperatures below the deconfinement transition the system changes into a phase where charged pions condense, accompanied by an accumulation of low modes of the Dirac operator. The simulations are enabled by the introduction of a pionic source into the action, acting as an infrared regulator for the theory, and physical results are obtained by removing the regulator via an extrapolation. We present an update of our study concerning the associated phase diagram using 2+1 flavours of staggered fermions with physical quark masses and the comparison to Taylor expansion. We also present first results for our determination of the equation of state at finite isospin chemical potential and give an example for a cosmological application. The results can also be used to gain information about QCD at small baryon chemical potentials using reweighting with respect to the pionic source parameter and the chemical potential and we present first steps in this direction.

  4. On chemical potential

    International Nuclear Information System (INIS)

    Araki, H.

    1981-01-01

    In the framework of the C*-algebra formalism of quantum statistical mechanics, the concept of chemical potential or its vector generalization in the case of an arbitrary (not necessarily abelian) separable compact gauge group (of the first kind) is described as an algebraic label of equilibrium states at a given inverse temperature β. It is mathematically attained by extending a (clustering) KMS state of the gauge-invariant part of a C*-algebra F to a state of F and by examining the KMS property of the extension. (Auth.)

  5. Chemical potentials in gauge theories

    International Nuclear Information System (INIS)

    Actor, A.; Pennsylvania State Univ., Fogelsville

    1985-01-01

    One-loop calculations of the thermodynamic potential Ω are presented for temperature gauge and non-gauge theories. Prototypical formulae are derived which give Ω as a function of both (i) boson and/or fermion chemical potential, and in the case of gauge theories (ii) the thermal vacuum parameter Asub(O)=const (Asub(μ) is the euclidean gauge potential). From these basic abelian gauge theory formulae, the one-loop contribution to Ω can readily be constructed for Yang-Mills theories, and also for non-gauge theories. (orig.)

  6. Corrigan-Ramond Extension of QCD at Nonzero Baryon Density

    DEFF Research Database (Denmark)

    T. Frandsen, M.; Kouvaris, Christoforos; Sannino, F.

    2006-01-01

    We investigate the Corrigan-Ramond extension of one massless flavor Quantum Chromo Dynamics at nonzero quark chemical potential. Since the extension requires the fermions to transform in the two index antisymmetric representation of the gauge group, one finds that the number of possible channels ......-Grigoriev-Rubakov chiral waves. We discover, differently from the 't Hooft limit, the possibility of a colored chiral wave breaking the color symmetry as well as translation invariance....... is richer than in the 't Hooft limit. We first discuss the diquark channels and show that for a number of colors larger than three a new diquark channel appears. We then study the infinite number of color limit and show that the Fermi surface is unstable to the formation of the Deryagin...

  7. Calculation of baryon chemical potential and strangeness chemical potential in resonance matter

    International Nuclear Information System (INIS)

    Fu Yuanyong; Hu Shouyang; Lu Zhongdao

    2006-01-01

    Based on the high energy heavy-ion collisions statistical model, the baryon chemical potential and strangeness chemical potential are calculated for resonance matter with net baryon density and net strangeness density under given temperature. Furthermore, the relationship between net baryon density, net strangeness density and baryon chemical potential, strangeness chemical potential are analyzed. The results show that baryon chemical potential and strangeness chemical potential increase with net baryon density and net strangeness density increasing, the change of net baryon density affects baryon chemical potential and strangeness chemical potential more strongly than the change of net strangeness density. (authors)

  8. Quasi-particles at finite chemical potential

    International Nuclear Information System (INIS)

    Gardim, F. G.; Steffens, F. M.

    2010-01-01

    We present in this work the thermodynamic consistent quasi-particle model at finite chemical potential, to describe the Quark Gluon Plasma composed of two light quarks and gluons. The quasi-particle general solution will be discussed, and comparison with perturbative QCD and lattice data will be shown.

  9. Conserved charge fluctuations at vanishing and non-vanishing chemical potential

    Science.gov (United States)

    Karsch, Frithjof

    2017-11-01

    Up to 6th order cumulants of fluctuations of net baryon-number, net electric charge and net strangeness as well as correlations among these conserved charge fluctuations are now being calculated in lattice QCD. These cumulants provide a wealth of information on the properties of strong-interaction matter in the transition region from the low temperature hadronic phase to the quark-gluon plasma phase. They can be used to quantify deviations from hadron resonance gas (HRG) model calculations which frequently are used to determine thermal conditions realized in heavy ion collision experiments. Already some second order cumulants like the correlations between net baryon-number and net strangeness or net electric charge differ significantly at temperatures above 155 MeV in QCD and HRG model calculations. We show that these differences increase at non-zero baryon chemical potential constraining the applicability range of HRG model calculations to even smaller values of the temperature.

  10. Temperature, chemical potential and the ρ meson

    International Nuclear Information System (INIS)

    Roberts, C. D.; Schmidt, S. M.

    2000-01-01

    Models of QCD must confront nonperturbative phenomena such as confinement, dynamical chiral symmetry breaking (DCSB) and the formation of bound states. In addition, a unified approach should describe the deconfinement and chiral symmetry restoring phase transition exhibited by strongly-interacting matter under extreme conditions of temperature and density. Nonperturbative Dyson-Schwinger equation (DSE) models provide insight into a wide range of zero temperature hadronic phenomena; e.g., non-hadronic electroweak interactions of light- and heavy-mesons, and diverse meson-meson and meson-nucleon form factors. This is the foundation for their application at nonzero-(T, μ). Herein the authors describe the calculation of the reconfinement and chiral symmetry restoring phase boundary, and the medium dependence of ρ-meson properties. They also introduce an extension to describe the time-evolution in the plasma of the quark's scalar and vector self energies based on a Vlasov equation

  11. Exact effective action for (1+1)-dimensional fermions in an Abelian background at finite temperature and chemical potential

    International Nuclear Information System (INIS)

    Maciel, Soraya G.; Perez, Silvana

    2008-01-01

    In this paper we study the effects of a nonzero chemical potential in (1+1)-dimensional quantum field models at finite temperature. We particularly consider massless fermions in an Abelian gauge field background and calculate the effective action by evaluating the n-point functions. We find that the structure of the amplitudes corresponds to a generalization of the structure noted earlier in a calculation without a chemical potential (the associated integrals carry the dependence on the chemical potential). Our calculation shows that the chiral anomaly is unaffected by the presence of a chemical potential at finite temperature. However, unlike in the absence of a chemical potential, odd point functions do not vanish. We trace this to the fact that in the presence of a chemical potential the generalized charge conjugation symmetry of the theory allows for such amplitudes. In fact, we find that all the even point functions are even functions of μ, while the odd point functions are odd functions of μ which is consistent with this generalized charge conjugation symmetry. We show that the origin of the structure of the amplitudes is best seen from a formulation of the theory in terms of left- and right-handed spinors. The calculations are also much simpler in this formulation and it clarifies many other aspects of the theory.

  12. The multi-flavor Schwinger model with chemical potential. Overcoming the sign problem with matrix product states

    International Nuclear Information System (INIS)

    Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan; Cichy, Krzysztof

    2016-11-01

    During recent years there has been an increasing interest in the application of matrix product states, and more generally tensor networks, to lattice gauge theories. This non-perturbative method is sign problem free and has already been successfully used to compute mass spectra, thermal states and phase diagrams, as well as real-time dynamics for Abelian and non-Abelian gauge models. In previous work we showed the suitability of the method to explore the zero-temperature phase structure of the multi-flavor Schwinger model at non-zero chemical potential, a regime where the conventional Monte Carlo approach suffers from the sign problem. Here we extend our numerical study by looking at the spatially resolved chiral condensate in the massless case. We recover spatial oscillations, similar to the theoretical predictions for the single-flavor case, with a chemical potential dependent frequency and an amplitude approximately given by the homogeneous zero density condensate value.

  13. The multi-flavor Schwinger model with chemical potential. Overcoming the sign problem with matrix product states

    Energy Technology Data Exchange (ETDEWEB)

    Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan [Max-Planck-Institut fuer Quantenoptik (MPQ), Garching (Germany); Cichy, Krzysztof [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik; Adam Mickiewicz Univ., Poznan (Poland). Faculty of Physics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Saito, Hana [AISIN AW Co., Ltd., Aichi (Japan)

    2016-11-15

    During recent years there has been an increasing interest in the application of matrix product states, and more generally tensor networks, to lattice gauge theories. This non-perturbative method is sign problem free and has already been successfully used to compute mass spectra, thermal states and phase diagrams, as well as real-time dynamics for Abelian and non-Abelian gauge models. In previous work we showed the suitability of the method to explore the zero-temperature phase structure of the multi-flavor Schwinger model at non-zero chemical potential, a regime where the conventional Monte Carlo approach suffers from the sign problem. Here we extend our numerical study by looking at the spatially resolved chiral condensate in the massless case. We recover spatial oscillations, similar to the theoretical predictions for the single-flavor case, with a chemical potential dependent frequency and an amplitude approximately given by the homogeneous zero density condensate value.

  14. Scattering phases for particles with nonzero orbital momenta and resonance regimes in the Pais approximation

    International Nuclear Information System (INIS)

    Bruk, Yulii M; Voloshchuk, Aleksandr N

    2012-01-01

    The functional Pais equation for scattering phases with nonzero orbital momenta is solved in the case of low-energy particles. For short-range screened potentials, in particular, Yukawa or Thomas-Fermi potentials, the Pais equation is shown to reduce to transcendental equations. For the potentials varying ∼r - n , n > 0, simple algebraic equations are obtained for determining the phases δ l , l≠0. Possible applications of the Pais approximation to the problem of finding resonance regimes in the scattering of low-energy particles with nonzero orbital momenta are discussed. (methodological notes)

  15. CHEMICAL COMPOSITION OF CAATINGA POTENTIAL FORAGES SPECIES

    Directory of Open Access Journals (Sweden)

    Dynara Layza de Souza da Silva

    2015-12-01

    Full Text Available Chemical composition of some potential forages species, natives from Caatinga region, were evaluated. Samples of Macroptilium heterophyllum, Stylosanthes humilis, Rhynchosia mínima, Desmodium tortuosum Sw. Dc, Merremia aegyptia, Mimosa tenuiflora Wild, Bauhinia cheilantha and as well Macroptilium lathyroides, Caesalpinia pyramidalis and Mimosa tenuiflora hays were collected in Rio Grande do Norte Stated, during 2011 rainy season. The analyses: dry matter (DM, crude protein (CP mineral matter (MM ether extract  (EE neutral detergent fiber (NDF, acid detergent fiber (ADF, lignin (LIG, insoluble neutral detergent nitrogen, (INDN insoluble acid detergent nitrogen, (ADIN, total phenol (TF and total tannin (TT were done at Embrapa Caprinos e Ovinos in Ceará State. Plants analyzed, as expected, for tropical species, exhibited high level of cell wall constituents, high lignifications rate and revealed substantial presence of anti nutritional compounds. However, regardless of this data, the main problem, for grazing animals, is due to its xerophytes characteristics. Most of the shrubs and trees are deciduous, losing its leaves during the dry season. In addition, herbaceous presents a very rapid lifetime cycle, germinating and senescing during the brief wet season.

  16. Non-zero total correlation means non-zero quantum correlation

    International Nuclear Information System (INIS)

    Li, Bo; Chen, Lin; Fan, Heng

    2014-01-01

    We investigated the super quantum discord based on weak measurements. The super quantum discord is an extension of the standard quantum discord defined by projective measurements and also describes the quantumness of correlations. We provide some equivalent conditions for zero super quantum discord by using quantum discord, classical correlation and mutual information. In particular, we find that the super quantum discord is zero only for product states, which have zero mutual information. This result suggests that non-zero correlations can always be detected using the quantum correlation with weak measurements. As an example, we present the assisted state-discrimination method.

  17. The quenched limit of lattice QCD at non-zero baryon number

    International Nuclear Information System (INIS)

    Engels, J.; Kaczmarek, O.; Karsch, F.; Laermann, E.

    1999-01-01

    We discuss the thermodynamics of gluons in the background of static quark sources. In order to do so we formulate the quenched limit of QCD at non-zero baryon number. A first numerical analysis of this system shows that it undergoes a smooth deconfining transition. We find evidence for a region of coexisting phases that becomes broader with increasing baryon number density. Although the action is in our formulation explicitly Z(3) symmetric the Polyakov loop expectation value becomes non-zero already in the low temperature phase. It indicates that the heavy quark potential stays finite at large distances, i.e. the string between static quarks breaks at non-zero baryon number density already in the hadronic phase

  18. A Model-Independent Discussion of Quark Number Density and Quark Condensate at Zero Temperature and Finite Quark Chemical Potential

    International Nuclear Information System (INIS)

    Xu Shu-Sheng; Shi Chao; Cui Zhu-Fang; Zong Hong-Shi; Jiang Yu

    2015-01-01

    Generally speaking, the quark propagator is dependent on the quark chemical potential in the dense quantum chromodynamics (QCD). By means of the generating functional method, we prove that the quark propagator actually depends on p_4 + iμ from the first principle of QCD. The relation between quark number density and quark condensate is discussed by analyzing their singularities. It is concluded that the quark number density has some singularities at certain μ when T = 0, and the variations of the quark number density as well as the quark condensate are located at the same point. In other words, at a certain μ the quark number density turns to nonzero, while the quark condensate begins to decrease from its vacuum value. (paper)

  19. Phase transitions in the hard-core Bose-Fermi-Hubbard model at non-zero temperatures in the heavy-fermion limit

    Energy Technology Data Exchange (ETDEWEB)

    Stasyuk, I.V.; Krasnov, V.O., E-mail: krasnoff@icmp.lviv.ua

    2017-04-15

    Phase transitions at non-zero temperatures in ultracold Bose- and Fermi-particles mixture in optical lattices using the Bose-Fermi-Hubbard model in the mean field and hard-core boson approximations are investigated. The case of infinitely small fermion transfer and the repulsive on-site boson-fermion interaction is considered. The possibility of change of order (from the 2nd to the 1st one) of the phase transition to the superfluid phase in the regime of fixed values of the chemical potentials of Bose- and Fermi-particles is established. The relevant phase diagrams determining the conditions at which such a change takes place, are built.

  20. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1988-01-01

    The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

  1. Chlorine isotopes potential as geo-chemical tracers

    Digital Repository Service at National Institute of Oceanography (India)

    Shirodkar, P.V.; Pradhan, U.K.; Banerjee, R.

    The potential of chlorine isotopes as tracers of geo-chemical processes of earth and the oceans is highlighted based on systematic studies carried out in understanding the chlorine isotope fractionation mechanism, its constancy in seawater and its...

  2. Chemical potential and reaction electronic flux in symmetry controlled reactions.

    Science.gov (United States)

    Vogt-Geisse, Stefan; Toro-Labbé, Alejandro

    2016-07-15

    In symmetry controlled reactions, orbital degeneracies among orbitals of different symmetries can occur along a reaction coordinate. In such case Koopmans' theorem and the finite difference approximation provide a chemical potential profile with nondifferentiable points. This results in an ill-defined reaction electronic flux (REF) profile, since it is defined as the derivative of the chemical potential with respect to the reaction coordinate. To overcome this deficiency, we propose a new way for the calculation of the chemical potential based on a many orbital approach, suitable for reactions in which symmetry is preserved. This new approach gives rise to a new descriptor: symmetry adapted chemical potential (SA-CP), which is the chemical potential corresponding to a given irreducible representation of a symmetry group. A corresponding symmetry adapted reaction electronic flux (SA-REF) is also obtained. Using this approach smooth chemical potential profiles and well defined REFs are achieved. An application of SA-CP and SA-REF is presented by studying the Cs enol-keto tautomerization of thioformic acid. Two SA-REFs are obtained, JA'(ξ) and JA'' (ξ). It is found that the tautomerization proceeds via an in-plane delocalized 3-center 4-electron O-H-S hypervalent bond which is predicted to exist only in the transition state (TS) region. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  3. Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

    International Nuclear Information System (INIS)

    Franco-Pérez, Marco; Gázquez, José L.; Ayers, Paul W.; Vela, Alberto

    2015-01-01

    We extend the definition of the electronic chemical potential (μ e ) and chemical hardness (η e ) to finite temperatures by considering a reactive chemical species as a true open system to the exchange of electrons, working exclusively within the framework of the grand canonical ensemble. As in the zero temperature derivation of these descriptors, the response of a chemical reagent to electron-transfer is determined by the response of the (average) electronic energy of the system, and not by intrinsic thermodynamic properties like the chemical potential of the electron-reservoir which is, in general, different from the electronic chemical potential, μ e . Although the dependence of the electronic energy on electron number qualitatively resembles the piecewise-continuous straight-line profile for low electronic temperatures (up to ca. 5000 K), the introduction of the temperature as a free variable smoothens this profile, so that derivatives (of all orders) of the average electronic energy with respect to the average electron number exist and can be evaluated analytically. Assuming a three-state ensemble, well-known results for the electronic chemical potential at negative (−I), positive (−A), and zero values of the fractional charge (−(I + A)/2) are recovered. Similarly, in the zero temperature limit, the chemical hardness is formally expressed as a Dirac delta function in the particle number and satisfies the well-known reciprocity relation with the global softness

  4. Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Franco-Pérez, Marco, E-mail: qimfranco@hotmail.com, E-mail: jlgm@xanum.uam.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México D. F. 09340 (Mexico); Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Gázquez, José L., E-mail: qimfranco@hotmail.com, E-mail: jlgm@xanum.uam.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México D. F. 09340 (Mexico); Ayers, Paul W. [Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Vela, Alberto [Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), Av. Instituto Politécnico Nacional 2508, México D. F. 07360 (Mexico)

    2015-10-21

    We extend the definition of the electronic chemical potential (μ{sub e}) and chemical hardness (η{sub e}) to finite temperatures by considering a reactive chemical species as a true open system to the exchange of electrons, working exclusively within the framework of the grand canonical ensemble. As in the zero temperature derivation of these descriptors, the response of a chemical reagent to electron-transfer is determined by the response of the (average) electronic energy of the system, and not by intrinsic thermodynamic properties like the chemical potential of the electron-reservoir which is, in general, different from the electronic chemical potential, μ{sub e}. Although the dependence of the electronic energy on electron number qualitatively resembles the piecewise-continuous straight-line profile for low electronic temperatures (up to ca. 5000 K), the introduction of the temperature as a free variable smoothens this profile, so that derivatives (of all orders) of the average electronic energy with respect to the average electron number exist and can be evaluated analytically. Assuming a three-state ensemble, well-known results for the electronic chemical potential at negative (−I), positive (−A), and zero values of the fractional charge (−(I + A)/2) are recovered. Similarly, in the zero temperature limit, the chemical hardness is formally expressed as a Dirac delta function in the particle number and satisfies the well-known reciprocity relation with the global softness.

  5. Prebiotic Potential and Chemical Composition of Seven Culinary Spice Extracts

    OpenAIRE

    Lu, Qing‐Yi; Summanen, Paula H.; Lee, Ru‐Po; Huang, Jianjun; Henning, Susanne M.; Heber, David; Finegold, Sydney M.; Li, Zhaoping

    2017-01-01

    Abstract The objective of this study was to investigate prebiotic potential, chemical composition, and antioxidant capacity of spice extracts. Seven culinary spices including black pepper, cayenne pepper, cinnamon, ginger, Mediterranean oregano, rosemary, and turmeric were extracted with boiling water. Major chemical constituents were characterized by RP‐HPLC‐DAD method and antioxidant capacity was determined by measuring colorimetrically the extent to scavenge ABTS radical cations. Effects o...

  6. Neutrino Mass Models: impact of non-zero reactor angle

    International Nuclear Information System (INIS)

    King, Stephen F.

    2011-01-01

    In this talk neutrino mass models are reviewed and the impact of a non-zero reactor angle and other deviations from tri-bi maximal mixing are discussed. We propose some benchmark models, where the only way to discriminate between them is by high precision neutrino oscillation experiments.

  7. On Reggeon field theories and nonzero vacuum expectation values

    International Nuclear Information System (INIS)

    Venturi, G.

    1976-01-01

    In this note it is obtained a satisfactory ''nonrelativistic'' reggeon theory by starting from a ''relativistic'' one, examining its ''nonrelativistic'' limit and allowing a nonzero vacuum expectation value for the pomeron field. In such a context the introduction of secondary trajectories is also studied

  8. Chemical-potential flow equations for graphene with Coulomb interactions

    Science.gov (United States)

    Fräßdorf, Christian; Mosig, Johannes E. M.

    2018-06-01

    We calculate the chemical potential dependence of the renormalized Fermi velocity and static dielectric function for Dirac quasiparticles in graphene nonperturbatively at finite temperature. By reinterpreting the chemical potential as a flow parameter in the spirit of the functional renormalization group (fRG) we obtain a set of flow equations, which describe the change of these functions upon varying the chemical potential. In contrast to the fRG the initial condition of the flow is nontrivial and has to be calculated separately. Our results are consistent with a charge carrier-independent Fermi velocity v (k ) for small densities n ≲k2/π , supporting the comparison of the zero-density fRG calculation of Bauer et al. [Phys. Rev. B 92, 121409 (2015), 10.1103/PhysRevB.92.121409], with the experiment of Elias et al. [Nat. Phys. 7, 701 (2011), 10.1038/nphys2049].

  9. QCD phase transition at real chemical potential with canonical approach

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, Atsushi [RCNP, Osaka University,Osaka, 567-0047 (Japan); Nishina Center, RIKEN,Wako, Saitama 351-0198 (Japan); School of Biomedicine, Far Eastern Federal University,Vladivostok, 690950 (Russian Federation); Oka, Shotaro [Institute of Theoretical Physics, Department of Physics, Rikkyo University,Toshima-ku, Tokyo 171-8501 (Japan); Taniguchi, Yusuke [Graduate School of Pure and Applied Sciences, University of Tsukuba,Tsukuba, Ibaraki 305-8571 (Japan)

    2016-02-08

    We study the finite density phase transition in the lattice QCD at real chemical potential. We adopt a canonical approach and the canonical partition function is constructed for N{sub f}=2 QCD. After derivation of the canonical partition function we calculate observables like the pressure, the quark number density, its second cumulant and the chiral condensate as a function of the real chemical potential. We covered a wide range of temperature region starting from the confining low to the deconfining high temperature; 0.65T{sub c}≤T≤3.62T{sub c}. We observe a possible signal of the deconfinement and the chiral restoration phase transition at real chemical potential below T{sub c} starting from the confining phase. We give also the convergence range of the fugacity expansion.

  10. Responses of hadrons to the chemical potential at finite temperature

    International Nuclear Information System (INIS)

    Choe, S.; Liu, Y.; Miyamura, O.; Forcrand, Ph. de; Garcia Perez, M.; Hioki, S.; Matsufuru, H.; Nakamura, A.; Stamatescu, I.-O.; Takaishi, T.; Umeda, T.

    2002-01-01

    We present a framework to compute the responses of hadron masses to the chemical potential in lattice QCD simulations. As a first trial, the screening mass of the pseudoscalar meson and its first and second responses are evaluated. We present results on a 16x8 2 x4 lattice with two flavors of staggered quarks below and above T c . The responses to both the isoscalar and isovector chemical potentials are obtained. They show different behavior in the low and the high temperature phases, which may be explained as a consequence of chiral symmetry breaking and restoration, respectively

  11. Chemical potential calculations in dense liquids using metadynamics

    Science.gov (United States)

    Perego, C.; Giberti, F.; Parrinello, M.

    2016-10-01

    The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.

  12. Baryon-charge chemical potential in AdS/CFT

    International Nuclear Information System (INIS)

    Nakamura, Shin; Seo, Yunseok; Sin, Sang-Jin; Yogendran, K.P.

    2008-01-01

    We investigate the D3-D7 model at finite U(1) B -charge chemical potential. We point out that the D3-D7 model with only the black-hole embeddings does not have the low-temperature and low-chemical-potential region in the grand-canonical ensemble, hence it is incomplete. The incomplete-ness is also seen as the thermodynamic instability in the canonical ensemble. We propose to solve the incomplete-ness problem by introducing the Minkowski embeddings at the finite U(1) B -charge. A possible physical interpretation of our model is given. (author)

  13. Chemical potential of one-dimensional simple harmonic oscillators

    International Nuclear Information System (INIS)

    Mungan, Carl E

    2009-01-01

    Expressions for the chemical potential of an Einstein solid, and of ideal Fermi and Bose gases in an external one-dimensional oscillatory trap, are calculated by two different methods and are all found to share the same functional form. These derivations are easier than traditional textbook calculations for an ideal gas in an infinite three-dimensional square well. Furthermore, the results indicate some important features of chemical potential that could promote student learning in an introductory course in statistical mechanics at the undergraduate level.

  14. Potential health effects associated with dermal exposure to occupational chemicals.

    Science.gov (United States)

    Anderson, Stacey E; Meade, B Jean

    2014-01-01

    There are a large number of workers in the United States, spanning a variety of occupational industries and sectors, who are potentially exposed to chemicals that can be absorbed through the skin. Occupational skin exposures can result in numerous diseases that can adversely affect an individual's health and capacity to perform at work. In general, there are three types of chemical-skin interactions of concern: direct skin effects, immune-mediated skin effects, and systemic effects. While hundreds of chemicals (metals, epoxy and acrylic resins, rubber additives, and chemical intermediates) present in virtually every industry have been identified to cause direct and immune-mediated effects such as contact dermatitis or urticaria, less is known about the number and types of chemicals contributing to systemic effects. In an attempt to raise awareness, skin notation assignments communicate the potential for dermal absorption; however, there is a need for standardization among agencies to communicate an accurate description of occupational hazards. Studies have suggested that exposure to complex mixtures, excessive hand washing, use of hand sanitizers, high frequency of wet work, and environmental or other factors may enhance penetration and stimulate other biological responses altering the outcomes of dermal chemical exposure. Understanding the hazards of dermal exposure is essential for the proper implementation of protective measures to ensure worker safety and health.

  15. The Potential Of Cultural And Chemical Control Practices For ...

    African Journals Online (AJOL)

    The Potential Of Cultural And Chemical Control Practices For Enhancing ... and a significant (P < 0.05) increase in yield components of hands per bunch and finger ... Une étude de l\\'effet de la population de plantes, l\\'application des engrais, ...

  16. Chemical potential and internal energy of the noninteracting Fermi ...

    Indian Academy of Sciences (India)

    entropy by T, dV is the change in volume by p and µ is the chemical potential. When S .... thin films are actually not 2D objects, but fractals with Hausdorff dimensionalities between 2D ..... sharpness of the edge of the Fermi surface is lost. In the ...

  17. A density functional theory-based chemical potential equalisation

    Indian Academy of Sciences (India)

    A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few ...

  18. Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.

    Science.gov (United States)

    Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

    2017-05-31

    In this work we establish a new temperature dependent procedure within the grand canonical ensemble, to avoid the Dirac delta function exhibited by some of the second order chemical reactivity descriptors based on density functional theory, at a temperature of 0 K. Through the definition of a local chemical potential designed to integrate to the global temperature dependent electronic chemical potential, the local chemical hardness is expressed in terms of the derivative of this local chemical potential with respect to the average number of electrons. For the three-ground-states ensemble model, this local hardness contains a term that is equal to the one intuitively proposed by Meneses, Tiznado, Contreras and Fuentealba, which integrates to the global hardness given by the difference in the first ionization potential, I, and the electron affinity, A, at any temperature. However, in the present approach one finds an additional temperature-dependent term that introduces changes at the local level and integrates to zero. Additionally, a τ-hard dual descriptor and a τ-soft dual descriptor given in terms of the product of the global hardness and the global softness multiplied by the dual descriptor, respectively, are derived. Since all these reactivity indices are given by expressions composed of terms that correspond to products of the global properties multiplied by the electrophilic or nucleophilic Fukui functions, they may be useful for studying and comparing equivalent sites in different chemical environments.

  19. Estimation of Radiative Efficiency of Chemicals with Potentially Significant Global Warming Potential

    Data.gov (United States)

    U.S. Environmental Protection Agency — The set of commercially available chemical substances in commerce that may have significant global warming potential (GWP) is not well defined. Although there are...

  20. Molecular dynamics simulations of solutions at constant chemical potential

    Science.gov (United States)

    Perego, C.; Salvalaglio, M.; Parrinello, M.

    2015-04-01

    Molecular dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, which influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a grand-canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work, we propose the Constant Chemical Potential Molecular Dynamics (CμMD) method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the CμMD method to the paradigmatic case of urea crystallization in aqueous solution. As a result, we have been able to study crystal growth dynamics under constant supersaturation conditions and to extract growth rates and free-energy barriers.

  1. Chemicals - potential substances for WMD creation, explosives and rocket fuel

    International Nuclear Information System (INIS)

    Vorozhtsova, M.D.; Khakimova, N.U.; Barotov, M.A.

    2010-01-01

    fluoropolymer (teflon) production, in metallurgy, during glass reprocessing and others. Chlorine trifluoride - ClF_3 - has wide range. It is applied for nuclear materials conversion, rocket fuel additive as well as for semiconductors production in military field. ClF_3 is colorless gas and has sweetish smell, toxic and strong oxidizer. In this article just some chemicals of CHW production are presented. Chemicals are also potential components of strong explosives. Explosives are known as: cyclonite, octogen, triamino trinitrobenzol, solid oxidant (for example, ammonium perchlorate) and others. Chemicals are widely used in rocket fuel production: combustible chemicals; solid and liquid oxidants; binding polymers; other additives. Solid fuel - admixture of many chemicals and connecting components and usually consist from oxidant and de oxidizer. Liquid fuel - also admixture of different liquid chemicals. Usually for rocket fuel NH_4ClO_4 is widely used, hydrazine, hydrides monomethyl, aluminium powder, AlH_3, nitrogen oxide, nitric acids. Some words about heavy water - D_2O, which is moderator in nuclear reactors, ensures continuous nuclear chain reaction with use of natural uranium. D_2O - colorless liquid, external view doesn't differ from H_2O and not radioactive. Its density is 10% more than H_2O. Thus, in this article the chemical substances are presented which are used for WMD, explosives and rocket fuel production. That's why control and exact identification of these substances is guarantee of weapons of mass destruction (WMD) non-proliferation.

  2. Siegert pseudostate formulation of scattering theory: Nonzero angular momenta in the one-channel case

    International Nuclear Information System (INIS)

    Batishchev, Pavel A.; Tolstikhin, Oleg I.

    2007-01-01

    The Siegert pseudostate (SPS) formulation of scattering theory, originally developed by Tolstikhin, Ostrovsky, and Nakamura [Phys. Rev. A, 58, 2077 (1998)] for s-wave scattering in a spherically symmetric finite-range potential, is generalized to nonzero angular momenta. The orthogonality and completeness properties of SPSs are established and SPS expansions for the outgoing-wave Green's function, physical states, and scattering matrix are obtained. The present formulation completes the theory of SPSs in the one-channel case, making its application to three-dimensional problems possible. The results are illustrated by calculations for several model potentials

  3. Higher spin entanglement entropy at finite temperature with chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Bin [Department of Physics and State Key Laboratory of Nuclear Physics and Technology,Peking University,Beijing 100871 (China); Collaborative Innovation Center of Quantum Matter,5 Yiheyuan Rd, Beijing 100871 (China); Center for High Energy Physics, Peking University,5 Yiheyuan Rd, Beijing 100871 (China); Beijing Center for Mathematics and Information Interdisciplinary Sciences, Beijing 100048 (China); Wu, Jie-qiang [Department of Physics and State Key Laboratory of Nuclear Physics and Technology,Peking University,Beijing 100871 (China)

    2016-07-11

    It is generally believed that the semiclassical AdS{sub 3} higher spin gravity could be described by a two dimensional conformal field theory with W-algebra symmetry in the large central charge limit. In this paper, we study the single interval entanglement entropy on the torus in the CFT with a W{sub 3} deformation. More generally we develop the monodromy analysis to compute the two-point function of the light operators under a thermal density matrix with a W{sub 3} chemical potential to the leading order. Holographically we compute the probe action of the Wilson line in the background of the spin-3 black hole with a chemical potential. We find exact agreement.

  4. Potential of Biofilters for Treatment of De-Icing Chemicals

    OpenAIRE

    Raspati, Gema Sakti; Lindseth, Hanna Kristine; Muthanna, Tone Merete; Azrague, Kamal

    2018-01-01

    Organic de-icing chemicals, such as propylene glycol and potassium formate, cause environmental degradation in receiving water if left untreated, due to the high organic load resulting in oxygen depletion. Biofilters are commonly used for the treatment of biodegradable organic carbon in water treatment. This study investigated the potential for using biofilters for treating organic de-icing compounds. Lab-scale adsorption tests using filter media made of crushed clay (Filtralite) and granular...

  5. Potential Applications of Peroxidases in the Fine Chemical Industries

    Science.gov (United States)

    Casella, Luigi; Monzani, Enrico; Nicolis, Stefania

    A description of selected types of reactions catalyzed by heme peroxidases is given. In particular, the discussion is focused mainly on those of potential interest for fine chemical synthesis. The division into subsections has been done fromthe point of view of the enzyme action, i.e., giving emphasis to themechanismof the enzymatic reaction, and from that of the substrate, i.e., analyzing the type of transformation promoted by the enzyme. These two approaches have several points in common.

  6. Thermalization with chemical potentials, and higher spin black holes

    International Nuclear Information System (INIS)

    Mandal, Gautam; Sinha, Ritam; Sorokhaibam, Nilakash

    2015-01-01

    We study the long time behaviour of local observables following a quantum quench in 1+1 dimensional conformal field theories possessing additional conserved charges besides the energy. We show that the expectation value of an arbitrary string of local observables supported on a finite interval exponentially approaches an equilibrium value. The equilibrium is characterized by a temperature and chemical potentials defined in terms of the quenched state. For an infinite number of commuting conserved charges, the equilibrium ensemble is a generalized Gibbs ensemble (GGE). We compute the thermalization rate in a systematic perturbation in the chemical potentials, using a new technique to sum over an infinite number of Feynman diagrams. The above technique also allows us to compute relaxation times for thermal Green’s functions in the presence of an arbitrary number of chemical potentials. In the context of a higher spin (hs[λ]) holography, the partition function of the final equilibrium GGE is known to agree with that of a higher spin black hole. The thermalization rate from the CFT computed in our paper agrees with the quasinormal frequency of a scalar field in this black hole.

  7. Prebiotic Potential and Chemical Composition of Seven Culinary Spice Extracts.

    Science.gov (United States)

    Lu, Qing-Yi; Summanen, Paula H; Lee, Ru-Po; Huang, Jianjun; Henning, Susanne M; Heber, David; Finegold, Sydney M; Li, Zhaoping

    2017-08-01

    The objective of this study was to investigate prebiotic potential, chemical composition, and antioxidant capacity of spice extracts. Seven culinary spices including black pepper, cayenne pepper, cinnamon, ginger, Mediterranean oregano, rosemary, and turmeric were extracted with boiling water. Major chemical constituents were characterized by RP-HPLC-DAD method and antioxidant capacity was determined by measuring colorimetrically the extent to scavenge ABTS radical cations. Effects of spice extracts on the viability of 88 anaerobic and facultative isolates from intestinal microbiota were determined by using Brucella agar plates containing serial dilutions of extracts. A total of 14 phenolic compounds, a piperine, cinnamic acid, and cinnamaldehyde were identified and quantitated. Spice extracts exhibited high antioxidant capacity that correlated with the total amount of major chemicals. All spice extracts, with the exception of turmeric, enhanced the growth of Bifidobacterium spp. and Lactobacillus spp. All spices exhibited inhibitory activity against selected Ruminococcus species. Cinnamon, oregano, and rosemary were active against selected Fusobacterium strains and cinnamon, rosemary, and turmeric were active against selected Clostridium spp. Some spices displayed prebiotic-like activity by promoting the growth of beneficial bacteria and suppressing the growth of pathogenic bacteria, suggesting their potential role in the regulation of intestinal microbiota and the enhancement of gastrointestinal health. The identification and quantification of spice-specific phytochemicals provided insight into the potential influence of these chemicals on the gut microbial communities and activities. Future research on the connections between spice-induced changes in gut microbiota and host metabolism and disease preventive effect in animal models and humans is needed. © 2017 The Authors. Journal of Food Science published by Wiley Periodicals, Inc. on behalf of Institute of

  8. CO2 emissions and reduction potential in China's chemical industry

    International Nuclear Information System (INIS)

    Zhu, Bing; Zhou, Wenji; Hu, Shanying; Li, Qiang; Griffy-Brown, Charla; Jin, Yong

    2010-01-01

    GHG (Increasing greenhouse gas) emissions in China imposes enormous pressure on China's government and society. The increasing GHG trend is primarily driven by the fast expansion of high energy-intensive sectors including the chemical industry. This study investigates energy consumption and CO 2 emissions in the processes of chemical production in China through calculating the amounts of CO 2 emissions and estimating the reduction potential in the near future. The research is based on a two-level perspective which treats the entire industry as Level one and six key sub-sectors as Level two, including coal-based ammonia, calcium carbide, caustic soda, coal-based methanol, sodium carbonate, and yellow phosphorus. These two levels are used in order to address the complexity caused by the fact that there are more than 40 thousand chemical products in this industry and the performance levels of the technologies employed are extremely uneven. Three scenarios with different technological improvements are defined to estimate the emissions of the six sub-sectors and analyze the implied reduction potential in the near future. The results highlight the pivotal role that regulation and policy administration could play in controlling the CO 2 emissions by promoting average technology performances in this industry.

  9. Helicity-dependent generalized parton distributions for nonzero skewness

    Energy Technology Data Exchange (ETDEWEB)

    Mondal, Chandan [Chinese Academy of Sciences, Institute of Modern Physics, Lanzhou (China)

    2017-09-15

    We investigate the helicity-dependent generalized parton distributions (GPDs) in momentum as well as transverse position (impact) spaces for the u and d quarks in a proton when the momentum transfer in both the transverse and the longitudinal directions are nonzero. The GPDs are evaluated using the light-front wave functions of a quark-diquark model for nucleon where the wave functions are constructed by the soft-wall AdS/QCD correspondence. We also express the GPDs in the boost-invariant longitudinal position space. (orig.)

  10. Design objectives with non-zero prescribed support displacements

    DEFF Research Database (Denmark)

    Pedersen, Pauli; Pedersen, Niels Leergaard

    2011-01-01

    When non-zero prescribed support displacements are involved in addition to design independent loads for a continuum/structure, then the objectives of minimum compliance (total elastic energy) and of maximum strength lead to different designs. This is verified by the presented sensitivities. Designs...... minimization as well as that of direct strength maximization; we choose the objective of obtaining uniform energy density and show by examples that the obtained solutions are close to fulfilling also strength maximization, with the price of increased compliance. Optimal design examples are presented...

  11. Urinary screening for potentially genotoxic exposures in a chemical industry

    Energy Technology Data Exchange (ETDEWEB)

    Ahlborg, G. Jr.; Bergstroem, B.H.; Hogstedt, C.; Einistoe, P.S.; Sorsa, M.

    1985-10-01

    Mutagenic activity, measured by the bacterial fluctuation assay and thioether concentration in urine from workers at a chemical plant producing pharmaceuticals and explosives, was determined before and after exposure. Of 12 groups only those exposed to trinitrotoluene (n = 14) showed a significant increase in mutagenic activity using Salmonella typhimurium TA 98 without any exogenous metabolic system. The same strain responded only weakly when the S-9 mix was used; with Escherichia coli WP2 uvrA no effect of exposure was observed. Urinary thioether concentration was higher among smokers than among non-smokers, but occupational exposure had no effect. Urinary mutagenicity testing may be a useful tool for screening potentially genotoxic exposures in complex chemical environments.

  12. Holographic black hole engineering at finite baryon chemical potential

    International Nuclear Information System (INIS)

    Rougemont, Romulo

    2017-01-01

    This is a contribution for the Proceedings of the Conference Hot Quarks 2016, held at South Padre Island, Texas, USA, 12-17 September 2016. I briefly review some thermodynamic and baryon transport results obtained from a bottom-up Einstein-Maxwell-Dilaton holographic model engineered to describe the physics of the quark-gluon plasma at finite temperature and baryon density. The results for the equation of state, baryon susceptibilities, and the curvature of the crossover band are in quantitative agreement with the corresponding lattice QCD results with 2 + 1 flavors and physical quark masses. Baryon diffusion is predicted to be suppressed by increasing the baryon chemical potential. (paper)

  13. The chiral critical line of $N_{f}=2+1$ QCD at ero and non-zero baryon density

    CERN Document Server

    De Forcrand, Philippe; Forcrand, Philippe de; Philipsen, Owe

    2007-01-01

    We present numerical results for the location of the chiral critical line at finite temperature and zero and non-zero baryon density for QCD with N_f=2+1 flavours of staggered fermions on lattices with temporal extent N_t=4. For degenerate quark masses, we compare our results obtained with the exact RHMC algorithm with earlier, inexact R-algorithm results and find a reduction of 25% in the critical quark mass, for which the first order phase transition changes to a smooth crossover. Extending our analysis to non-degenerate quark masses, we map out the chiral critical line up to the neighbourhood of the physical point, which we confirm to be in the crossover region. Our data are consistent with a tricritical point at a strange quark mass of ~500 MeV. Finally, we investigate the shift of the critical line with finite baryon density, by simulating with an imaginary chemical potential for which there is no sign problem. We observe this shift to be very small or, conversely, the critical endpoint \\mu^c(m_{u,d},m_s...

  14. Implications of nonzero θ13 for the neutrino mass hierarchy

    International Nuclear Information System (INIS)

    Ernst, D J; Cogswell, B K; Burroughs, H R; Escamilla-Roa, J; Latimer, D C

    2012-01-01

    The Daya Bay, RENO, and Double Chooz experiments have discovered a large non-zero value for θ 13 . We present a global analysis that includes these three experiments, Chooz, the Super-K atmospheric data, and the ν μ → ν e T2K and MINOS experiments that are sensitive to the hierarchy and the sign of θ 13 . We report preliminary results in which we fix the mixing parameters other than θ 13 to those from a recent global analysis. Given there is no evidence for a non-zero CP violation, we assume δ = 0. T2K and MINOS lie in a region of L/E where there is a hierarchy degeneracy in the limit of θ 13 → 0 and no matter interaction. For nonzero θ 13 , the symmetry is partially broken, but a degeneracy under the simultaneous exchange of both hierarchy and the sign of θ 13 remains. Matter effects break this symmetry such that the positions of the peaks in the oscillation probabilities maintain the two-fold symmetry, while the magnitude of the oscillations is sensitive to the hierarchy. This renders T2K and NOvA, with different baselines and different matter effects, better able in combination to distinguish the hierarchy and the sign of θ 13 . The present T2K and MINOS data do not distinguish between hierarchies or the sign of θ 13 , but the large value of θ 13 yields effects from atmospheric data that do. We find for normal hierarchy, positive θ 13 , sin 2 2θ 13 = 0.090 ± 0.020 and is 0.2% probable it is the correct combination; for normal hierarchy, negative θ 13 , sin 2 2θ 13 = 0.108 ± 0.023 and is 2.2% probable; for inverse hierarchy, positive θ 13 , sin 2 2θ 13 = 0.110±0.022 and is 7.1% probable; for inverse hierarchy, negative θ 13 , sin 2 2θ 13 = 0.113 ± 0.022 and is 90.5% probable, results that are inconsistent with two similar analyses.

  15. Hopping magnetotransport via nonzero orbital momentum states and organic magnetoresistance.

    Science.gov (United States)

    Alexandrov, Alexandre S; Dediu, Valentin A; Kabanov, Victor V

    2012-05-04

    In hopping magnetoresistance of doped insulators, an applied magnetic field shrinks the electron (hole) s-wave function of a donor or an acceptor and this reduces the overlap between hopping sites resulting in the positive magnetoresistance quadratic in a weak magnetic field, B. We extend the theory of hopping magnetoresistance to states with nonzero orbital momenta. Different from s states, a weak magnetic field expands the electron (hole) wave functions with positive magnetic quantum numbers, m>0, and shrinks the states with negative m in a wide region outside the point defect. This together with a magnetic-field dependence of injection/ionization rates results in a negative weak-field magnetoresistance, which is linear in B when the orbital degeneracy is lifted. The theory provides a possible explanation of a large low-field magnetoresistance in disordered π-conjugated organic materials.

  16. Potential of Biofilters for Treatment of De-Icing Chemicals

    Directory of Open Access Journals (Sweden)

    Gema Sakti Raspati

    2018-05-01

    Full Text Available Organic de-icing chemicals, such as propylene glycol and potassium formate, cause environmental degradation in receiving water if left untreated, due to the high organic load resulting in oxygen depletion. Biofilters are commonly used for the treatment of biodegradable organic carbon in water treatment. This study investigated the potential for using biofilters for treating organic de-icing compounds. Lab-scale adsorption tests using filter media made of crushed clay (Filtralite and granular activated carbon were conducted. Further, a column filtration experiment testing two different crushed clay size ranges was carried out investigating the effect of filter media depth, nutrient addition, and filtration rate. The surrogate parameter used to monitor the removal of de-icing chemicals was dissolved organic carbon (DOC. The adsorption test showed no significant adsorption of DOC was observed. The column test showed that the most active separation occurred in the first ~20 cm of the filter depth. This was confirmed by results from (1 water quality analysis (i.e., DOC removal and adenosine tri-phosphate (ATP measurement; and (2 calculations based on a filtration performance analysis (Iwasaki model and filter hydraulic evaluation (Lindquist diagram. The results showed that, for the highest C:N:P ratio tested (molar ratio of 24:7:1, 50–60% DOC removal was achieved. The addition of nutrients was found to be important for determining the biofilter performance.

  17. Estimation of Radiative Efficiency of Chemicals with Potentially Significant Global Warming Potential.

    Science.gov (United States)

    Betowski, Don; Bevington, Charles; Allison, Thomas C

    2016-01-19

    Halogenated chemical substances are used in a broad array of applications, and new chemical substances are continually being developed and introduced into commerce. While recent research has considerably increased our understanding of the global warming potentials (GWPs) of multiple individual chemical substances, this research inevitably lags behind the development of new chemical substances. There are currently over 200 substances known to have high GWP. Evaluation of schemes to estimate radiative efficiency (RE) based on computational chemistry are useful where no measured IR spectrum is available. This study assesses the reliability of values of RE calculated using computational chemistry techniques for 235 chemical substances against the best available values. Computed vibrational frequency data is used to estimate RE values using several Pinnock-type models, and reasonable agreement with reported values is found. Significant improvement is obtained through scaling of both vibrational frequencies and intensities. The effect of varying the computational method and basis set used to calculate the frequency data is discussed. It is found that the vibrational intensities have a strong dependence on basis set and are largely responsible for differences in computed RE values.

  18. Fluids in porous media. IV. Quench effect on chemical potential.

    Science.gov (United States)

    Qiao, C Z; Zhao, S L; Liu, H L; Dong, W

    2017-06-21

    It appears to be a common sense to measure the crowdedness of a fluid system by the densities of the species constituting it. In the present work, we show that this ceases to be valid for confined fluids under some conditions. A quite thorough investigation is made for a hard sphere (HS) fluid adsorbed in a hard sphere matrix (a quench-annealed system) and its corresponding equilibrium binary mixture. When fluid particles are larger than matrix particles, the quench-annealed system can appear much more crowded than its corresponding equilibrium binary mixture, i.e., having a much higher fluid chemical potential, even when the density of each species is strictly the same in both systems, respectively. We believe that the insight gained from this study should be useful for the design of functionalized porous materials.

  19. Nonzero-Sum Relationships in Mitigating Urban Carbon Emissions: A Dynamic Network Simulation.

    Science.gov (United States)

    Chen, Shaoqing; Chen, Bin; Su, Meirong

    2015-10-06

    The "stove-pipe" way of thinking has been mostly used in mitigating carbon emissions and managing socioeconomics because of its convenience of implementation. However, systems-oriented approaches become imperative in pursuit of an efficient regulation of carbon emissions from systems as complicated as urban systems. The aim of this paper is to establish a dynamic network approach that is capable of assessing the effectiveness of carbon emissions mitigation in a more holistic way. A carbon metabolic network is constructed by modeling the carbon flows between economic sectors and environment. With the network shocked by interventions to the sectoral carbon flows, indirect emissions from the city are accounted for under certain carbon mitigation strategies. The nonzero-sum relationships between sectors and environmental components are identified based on utility analysis, which synthesize the nature of direct and indirect network interactions. The results of the case study of Beijing suggest that the stove-pipe mitigation strategies targeted the economic sectors might be not as efficient as they were expected. A direct cutting in material or energy import to the sectors may result in a rebound in indirect emissions and thus fails to achieve the carbon mitigation goal of the city as a whole. A promising way of foreseeing the dynamic mechanism of emissions is to analyze the nonzero-sum relationships between important urban components. Thinking cities as systems of interactions, the network approach is potentially a strong tool for appraising and filtering mitigation strategies of carbon emissions.

  20. Chemical analysis and potential health risks of hookah charcoal

    Energy Technology Data Exchange (ETDEWEB)

    Elsayed, Yehya, E-mail: yelsayed@aus.edu; Dalibalta, Sarah, E-mail: sdalibalta@aus.edu; Abu-Farha, Nedal

    2016-11-01

    Hookah (waterpipe) smoking is a very common practice that has spread globally. There is growing evidence on the hazardous consequences of smoking hookah, with studies indicating that its harmful effects are comparable to cigarette smoking if not worse. Charcoal is commonly used as a heating source for hookah smoke. Although charcoal briquettes are thought to be one of the major contributors to toxicity, their composition and impact on the smoke generated remains largely unidentified. This study aims to analyze the elemental composition of five different raw synthetic and natural charcoals by using Carbon-Hydrogen-Nitrogen (CHN) analysis, inductively coupled plasma (ICP), and scanning electron microscopy coupled with energy dispersive X-Ray spectrometry (SEM-EDS). Elemental analysis showed that the raw charcoals contain heavy metals such as zinc, iron, cadmium, vanadium, aluminum, lead, chromium, manganese and cobalt at concentrations similar, if not higher than, cigarettes. In addition, thermal desorption-gas chromatography–mass spectrometry (TD-GC–MS) was used to analyze the chemical composition of the smoke produced from burning the charcoal samples. The smoke emitted from charcoal was found to be the source of numerous compounds which could be hazardous to health. A total of seven carcinogens, 39 central nervous system depressants and 31 respiratory irritants were identified. - Highlights: • Hookah charcoals, mainly synthetic brands, contains trace/heavy metals in concentrations exceeding those in cigarettes. • The concentration of lead in synthetic charcoal briquettes may impose adverse effects on human health. • The amount of nitrogen in synthetic charcoal is comparable to that reported in cigarettes. • Chemical profiling of smoke emitted from hookah charcoal reveals many compounds associated with potential health risks.

  1. Chemical analysis and potential health risks of hookah charcoal

    International Nuclear Information System (INIS)

    Elsayed, Yehya; Dalibalta, Sarah; Abu-Farha, Nedal

    2016-01-01

    Hookah (waterpipe) smoking is a very common practice that has spread globally. There is growing evidence on the hazardous consequences of smoking hookah, with studies indicating that its harmful effects are comparable to cigarette smoking if not worse. Charcoal is commonly used as a heating source for hookah smoke. Although charcoal briquettes are thought to be one of the major contributors to toxicity, their composition and impact on the smoke generated remains largely unidentified. This study aims to analyze the elemental composition of five different raw synthetic and natural charcoals by using Carbon-Hydrogen-Nitrogen (CHN) analysis, inductively coupled plasma (ICP), and scanning electron microscopy coupled with energy dispersive X-Ray spectrometry (SEM-EDS). Elemental analysis showed that the raw charcoals contain heavy metals such as zinc, iron, cadmium, vanadium, aluminum, lead, chromium, manganese and cobalt at concentrations similar, if not higher than, cigarettes. In addition, thermal desorption-gas chromatography–mass spectrometry (TD-GC–MS) was used to analyze the chemical composition of the smoke produced from burning the charcoal samples. The smoke emitted from charcoal was found to be the source of numerous compounds which could be hazardous to health. A total of seven carcinogens, 39 central nervous system depressants and 31 respiratory irritants were identified. - Highlights: • Hookah charcoals, mainly synthetic brands, contains trace/heavy metals in concentrations exceeding those in cigarettes. • The concentration of lead in synthetic charcoal briquettes may impose adverse effects on human health. • The amount of nitrogen in synthetic charcoal is comparable to that reported in cigarettes. • Chemical profiling of smoke emitted from hookah charcoal reveals many compounds associated with potential health risks.

  2. Biogenic methane potential of marine sediments. Application of chemical thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Arning, E.T.; Schulz, H.M. [Helmholtz Centre Potsdam GFZ, Potsdam (Germany); Berk, W. van [Technical Univ. of Clausthal (Germany). Dept. of Hydrogeology

    2013-08-01

    Accumulations of biogenic methane-dominated gas are widespread and occur in a variety of depositional settings and rock types. However, the potential of biogenic methane remains underexplored. This is mainly due to the fact that quantitative assessments applying numerical modeling techniques for exploration purposes are generally lacking to date. Biogenic methane formation starts in relatively shallow marine sediments below the sulfate reduction zone. When sulfate is exhausted, methanogenesis via the CO{sub 2} reduction pathway is often the dominant biogenic methane formation process in marine sediments (Claypool and Kaplan, 1974). The process can be simplified by the reaction: 2CH{sub 2}O + Ca{sup 2+} + H{sub 2}O {yields} CH{sub 4} + CaCO{sub 3} + 2H{sup +}. The products of early diagenetic reactions initiate coupled equilibrium reactions that induce a new state of chemical equilibrium among minerals, pore water and gas. The driving force of the complex biogeochemical reactions in sedimentary environments during early diagenesis is the irreversible redox-conversion of organic matter. Early diagenetic formation of biogenic methane shortly after deposition ('early diagenesis') was retraced using PHREEQC computer code that is applied to calculate homogenous and heterogeneous mass-action equations in combination with one-dimensional diffusion driven transport (Parkhurst and Appelo, 1999). Our modeling approach incorporates interdependent diagenetic reactions evolving into a diffusive multi-component and multiphase system by means of thermodynamic equilibrium calculations of species distribution (Arning et al., 2011, 2012, 2013). Reaction kinetics of organic carbon conversion is integrated into the set of equilibrium reactions by defining type and amount of converted organic matter in a certain time step. It is the aim (1) to calculate quantitatively thermodynamic equilibrium conditions (composition of pore water, mineral phase and gas phase assemblage) in

  3. Black hole phase transitions and the chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Maity, Reevu, E-mail: reevum@iitk.ac.in; Roy, Pratim, E-mail: proy@iitk.ac.in; Sarkar, Tapobrata, E-mail: tapo@iitk.ac.in

    2017-02-10

    In the context of black hole thermodynamics and the AdS–CFT correspondence, we consider the chemical potential (μ) dual to the number of colours (N) of the boundary gauge theory, in the grand canonical ensemble. By appropriately defining μ via densities of thermodynamic quantities, we show that it changes sign precisely at the Hawking–Page transition for AdS–Schwarzschild and RN–AdS black holes in five dimensions, signalling the onset of quantum effects at the transition point. Such behaviour is absent for non-rotating black holes in four dimensions. For Kerr–AdS black holes in four and five dimensions, our analysis points to the fact that μ can change sign in the stable black hole region, i.e. above the Hawking–Page transition temperature, for a range of angular frequencies. We also analyse AdS black holes in five dimensional Gauss–Bonnet gravity, and find similar features for μ as in the Kerr–AdS case.

  4. Molecular Spectrum Capture by Tuning the Chemical Potential of Graphene

    Directory of Open Access Journals (Sweden)

    Yue Cheng

    2016-05-01

    Full Text Available Due to its adjustable electronic properties and effective excitation of surface plasmons in the infrared and terahertz frequency range, research on graphene has attracted a great deal of attention. Here, we demonstrate that plasmon modes in graphene-coated dielectric nanowire (GNW waveguides can be excited by a monolayer graphene ribbon. What is more the transverse resonant frequency spectrum of the GNW can be flexibly tuned by adjusting the chemical potential of graphene, and amplitude of the resonance peak varies linearly with the imaginary part of the analyte permittivity. As a consequence, the GNW works as a probe for capturing the molecular spectrum. Broadband sensing of toluene, ethanol and sulfurous anhydride thin layers is demonstrated by calculating the changes in spectral intensity of the propagating mode and the results show that the intensity spectra correspond exactly to the infrared spectra of these molecules. This may open an effective avenue to design sensors for detecting nanometric-size molecules in the terahertz and infrared regimes.

  5. Black hole phase transitions and the chemical potential

    Directory of Open Access Journals (Sweden)

    Reevu Maity

    2017-02-01

    Full Text Available In the context of black hole thermodynamics and the AdS–CFT correspondence, we consider the chemical potential (μ dual to the number of colours (N of the boundary gauge theory, in the grand canonical ensemble. By appropriately defining μ via densities of thermodynamic quantities, we show that it changes sign precisely at the Hawking–Page transition for AdS–Schwarzschild and RN–AdS black holes in five dimensions, signalling the onset of quantum effects at the transition point. Such behaviour is absent for non-rotating black holes in four dimensions. For Kerr–AdS black holes in four and five dimensions, our analysis points to the fact that μ can change sign in the stable black hole region, i.e. above the Hawking–Page transition temperature, for a range of angular frequencies. We also analyse AdS black holes in five dimensional Gauss–Bonnet gravity, and find similar features for μ as in the Kerr–AdS case.

  6. Antioxidants as potential medical countermeasures for chemical warfare agents and toxic industrial chemicals.

    Science.gov (United States)

    McElroy, Cameron S; Day, Brian J

    2016-01-15

    The continuing horrors of military conflicts and terrorism often involve the use of chemical warfare agents (CWAs) and toxic industrial chemicals (TICs). Many CWA and TIC exposures are difficult to treat due to the danger they pose to first responders and their rapid onset that can produce death shortly after exposure. While the specific mechanism(s) of toxicity of these agents are diverse, many are associated either directly or indirectly with increased oxidative stress in affected tissues. This has led to the exploration of various antioxidants as potential medical countermeasures for CWA/TIC exposures. Studies have been performed across a wide array of agents, model organisms, exposure systems, and antioxidants, looking at an almost equally diverse set of endpoints. Attempts at treating CWAs/TICs with antioxidants have met with mixed results, ranging from no effect to nearly complete protection. The aim of this commentary is to summarize the literature in each category for evidence of oxidative stress and antioxidant efficacy against CWAs and TICs. While there is great disparity in the data concerning methods, models, and remedies, the outlook on antioxidants as medical countermeasures for CWA/TIC management appears promising. Copyright © 2015 Elsevier Inc. All rights reserved.

  7. Chiral properties of two-flavour QCD at zero and non-zero temperature

    Energy Technology Data Exchange (ETDEWEB)

    Brandt, Bastian Benjamin

    2012-11-22

    radius are used to test chiral perturbation theory (χPT) and are thereby extrapolated to the physical point and the continuum. The final result in units of the hadronic radius r{sub 0} is left angle r{sup 2}{sub π} right angle {sup phys}/r{sub 0}{sup 2}=1.87({sup +12}{sub -10})({sup +4}{sub -15}) or left angle r{sub π}{sup 2} right angle {sup phys}=0.473({sup +30}{sub -26})({sup +10}{sub -38})(10) fm, which agrees well with the results from other measurements in LQCD and experiment. Note, that this is the first continuum extrapolated result for the charge radius from LQCD which has been extracted from measurements of the form factor in the region of small q{sup 2}. The order of the phase transition in the chiral limit of two-flavour QCD and the associated transition temperature are the last unknown features of the phase diagram at zero chemical potential. The two possible scenarios are a second order transition in the O(4)-universality class or a first order transition. Since direct simulations in the chiral limit are not possible the transition can only be investigated by simulating at non-zero quark mass with a subsequent chiral extrapolation, guided by the universal scaling in the vicinity of the critical point. The thesis presents the setup and first results from a study on this topic. The study provides the ideal platform to test the potential and limits of todays simulation algorithms at finite temperature. The results from a first scan at a constant zero-temperature pion mass of about 290 MeV are promising, and it appears that simulations down to physical quark masses are feasible. Of particular relevance for the order of the chiral transition is the strength of the anomalous breaking of the U{sub A}(1) symmetry at the transition point. It can be studied by looking at the degeneracies of the correlation functions in scalar and pseudoscalar channels. For the temperature scan reported in this thesis the breaking is still pronounced in the transition region and

  8. Chiral properties of two-flavour QCD at zero and non-zero temperature

    International Nuclear Information System (INIS)

    Brandt, Bastian Benjamin

    2012-01-01

    test chiral perturbation theory (χPT) and are thereby extrapolated to the physical point and the continuum. The final result in units of the hadronic radius r 0 is left angle r 2 π right angle phys /r 0 2 =1.87( +12 -10 )( +4 -15 ) or left angle r π 2 right angle phys =0.473( +30 -26 )( +10 -38 )(10) fm, which agrees well with the results from other measurements in LQCD and experiment. Note, that this is the first continuum extrapolated result for the charge radius from LQCD which has been extracted from measurements of the form factor in the region of small q 2 . The order of the phase transition in the chiral limit of two-flavour QCD and the associated transition temperature are the last unknown features of the phase diagram at zero chemical potential. The two possible scenarios are a second order transition in the O(4)-universality class or a first order transition. Since direct simulations in the chiral limit are not possible the transition can only be investigated by simulating at non-zero quark mass with a subsequent chiral extrapolation, guided by the universal scaling in the vicinity of the critical point. The thesis presents the setup and first results from a study on this topic. The study provides the ideal platform to test the potential and limits of todays simulation algorithms at finite temperature. The results from a first scan at a constant zero-temperature pion mass of about 290 MeV are promising, and it appears that simulations down to physical quark masses are feasible. Of particular relevance for the order of the chiral transition is the strength of the anomalous breaking of the U A (1) symmetry at the transition point. It can be studied by looking at the degeneracies of the correlation functions in scalar and pseudoscalar channels. For the temperature scan reported in this thesis the breaking is still pronounced in the transition region and the symmetry becomes effectively restored only above 1.16 T C . The thesis also provides an extensive

  9. The Chemical Potential of Plasma Membrane Cholesterol: Implications for Cell Biology.

    Science.gov (United States)

    Ayuyan, Artem G; Cohen, Fredric S

    2018-02-27

    Cholesterol is abundant in plasma membranes and exhibits a variety of interactions throughout the membrane. Chemical potential accounts for thermodynamic consequences of molecular interactions, and quantifies the effective concentration (i.e., activity) of any substance participating in a process. We have developed, to our knowledge, the first method to measure cholesterol chemical potential in plasma membranes. This was accomplished by complexing methyl-β-cyclodextrin with cholesterol in an aqueous solution and equilibrating it with an organic solvent containing dissolved cholesterol. The chemical potential of cholesterol was thereby equalized in the two phases. Because cholesterol is dilute in the organic phase, here activity and concentration were equivalent. This equivalence allowed the amount of cholesterol bound to methyl-β-cyclodextrin to be converted to cholesterol chemical potential. Our method was used to determine the chemical potential of cholesterol in erythrocytes and in plasma membranes of nucleated cells in culture. For erythrocytes, the chemical potential did not vary when the concentration was below a critical value. Above this value, the chemical potential progressively increased with concentration. We used standard cancer lines to characterize cholesterol chemical potential in plasma membranes of nucleated cells. This chemical potential was significantly greater for highly metastatic breast cancer cells than for nonmetastatic breast cancer cells. Chemical potential depended on density of the cancer cells. A method to alter and fix the cholesterol chemical potential to any value (i.e., a cholesterol chemical potential clamp) was also developed. Cholesterol content did not change when cells were clamped for 24-48 h. It was found that the level of activation of the transcription factor STAT3 increased with increasing cholesterol chemical potential. The cholesterol chemical potential may regulate signaling pathways. Copyright © 2018. Published by

  10. Plant cell tissue culture: A potential source of chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Scott, C.D.; Dougall, D.K.

    1987-08-01

    Higher plants produce many industrially important products. Among these are drugs and medicinal chemicals, essential oils and flavors, vegetable oils and fats, fine and specialty chemicals, and even some commodity chemicals. Although, currently, whole-plant extraction is the primary means of harvesting these materials, the advent of plant cell tissue culture could be a much more effective method of producing many types of phytochemicals. The use of immobilized plant cells in an advanced bioreactor configuration with excretion of the product into the reactor medium may represent the most straightforward way of commercializing such techniques for lower-value chemicals. Important research and development opportunities in this area include screening for plant cultures for nonmedical, lower-value chemicals; understanding and controlling plant cell physiology and biochemistry; optimizing effective immobilization methods; developing more efficient bioreactor concepts; and perfecting product extraction and purification techniques. 62 refs., 2 figs.

  11. Performance of heat engines with non-zero heat capacity

    International Nuclear Information System (INIS)

    Odes, Ron; Kribus, Abraham

    2013-01-01

    Highlights: ► Finite heat capacity is a second irreversibility mechanism in addition to thermal resistance. ► Heat capacity introduces thermal transients and reverse heat flow. ► Engine maximum power and efficiency are lower for finite heat capacity. ► Implementing the optimal engine cycle requires active control. - Abstract: The performance of a heat engine is analyzed subject to two types of irreversibility: a non-zero heat capacity, together with the more common finite heat transfer rate between the engine and the external heat reservoirs. The heat capacity represents an engine body that undergoes significant temperature variations during the engine cycle. An option to cut off the heat exchange between the engine and the external surrounding for part of the engine cycle is also explored. A variational approach was taken to find the engine’s internal temperature profile (which defines the internal thermodynamic cycle) that would produce maximum power. The maximum power is shown to be lower than the case of zero heat capacity, due to a loss of heat that is stored in the engine body and then lost, bypassing the thermodynamic cycle. The maximum efficiency and the efficiency at maximum power are also lower than the zero heat capacity case. Similar to the Curzon–Ahlborn analysis, power can be traded for increased efficiency, but for high heat capacity, the range of efficiency that is available for such a trade is diminished. Isolating the engine during part of the cycle reduces maximum power, but the efficiency at maximum power and the maximum efficiency are improved, due to better exploitation of heat stored in the engine body. This might be useful for real engines that are limited by the internal energy change during a single engine cycle or by the operating frequency, leading to a broader power–efficiency curve.

  12. Should tsunami simulations include a nonzero initial horizontal velocity?

    Science.gov (United States)

    Lotto, Gabriel C.; Nava, Gabriel; Dunham, Eric M.

    2017-08-01

    Tsunami propagation in the open ocean is most commonly modeled by solving the shallow water wave equations. These equations require initial conditions on sea surface height and depth-averaged horizontal particle velocity or, equivalently, horizontal momentum. While most modelers assume that initial velocity is zero, Y.T. Song and collaborators have argued for nonzero initial velocity, claiming that horizontal displacement of a sloping seafloor imparts significant horizontal momentum to the ocean. They show examples in which this effect increases the resulting tsunami height by a factor of two or more relative to models in which initial velocity is zero. We test this claim with a "full-physics" integrated dynamic rupture and tsunami model that couples the elastic response of the Earth to the linearized acoustic-gravitational response of a compressible ocean with gravity; the model self-consistently accounts for seismic waves in the solid Earth, acoustic waves in the ocean, and tsunamis (with dispersion at short wavelengths). Full-physics simulations of subduction zone megathrust ruptures and tsunamis in geometries with a sloping seafloor confirm that substantial horizontal momentum is imparted to the ocean. However, almost all of that initial momentum is carried away by ocean acoustic waves, with negligible momentum imparted to the tsunami. We also compare tsunami propagation in each simulation to that predicted by an equivalent shallow water wave simulation with varying assumptions regarding initial velocity. We find that the initial horizontal velocity conditions proposed by Song and collaborators consistently overestimate the tsunami amplitude and predict an inconsistent wave profile. Finally, we determine tsunami initial conditions that are rigorously consistent with our full-physics simulations by isolating the tsunami waves from ocean acoustic and seismic waves at some final time, and backpropagating the tsunami waves to their initial state by solving the

  13. A density functional theory-based chemical potential equalisation ...

    Indian Academy of Sciences (India)

    Unknown

    ties both of which can be calculated through the evaluation of ... used widely for the understanding of chemical binding, reactivity ... lent binding. There have ..... where ε represents a measure of the dielectric con- stant of the ..... field strength.

  14. Chemically treated carbon black waste and its potential applications

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Pengwei; Maneerung, Thawatchai; Ng, Wei Cheng; Zhen, Xu [NUS Environmental Research Institute, National University of Singapore, 1 Create Way, Create Tower #15-02, 138602 (Singapore); Dai, Yanjun [School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Tong, Yen Wah [NUS Environmental Research Institute, National University of Singapore, 1 Create Way, Create Tower #15-02, 138602 (Singapore); Department of Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, 117585 (Singapore); Ting, Yen-Peng [Department of Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, 117585 (Singapore); Koh, Shin Nuo [Sembcorp Industries Ltd., 30 Hill Street #05-04, 179360 (Singapore); Wang, Chi-Hwa, E-mail: chewch@nus.edu.sg [Department of Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, 117585 (Singapore); Neoh, Koon Gee, E-mail: chenkg@nus.edu.sg [Department of Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, 117585 (Singapore)

    2017-01-05

    Highlights: • Hazardous impurities separated from carbon black waste with little damage to solid. • Heavy metals were effectively removed from carbon black waste by HNO{sub 3} leaching. • Treated carbon black waste has high adsorption capacity (∼356.4 mg{sub dye}/g). • Carbon black waste was also found to show high electrical conductivity (10 S/cm). - Abstract: In this work, carbon black waste – a hazardous solid residue generated from gasification of crude oil bottom in refineries – was successfully used for making an absorbent material. However, since the carbon black waste also contains significant amounts of heavy metals (especially nickel and vanadium), chemical leaching was first used to remove these hazardous impurities from the carbon black waste. Acid leaching with nitric acid was found to be a very effective method for removal of both nickel and vanadium from the carbon black waste (i.e. up to 95% nickel and 98% vanadium were removed via treatment with 2 M nitric acid for 1 h at 20 °C), whereas alkali leaching by using NaOH under the same condition was not effective for removal of nickel (less than 10% nickel was removed). Human lung cells (MRC-5) were then used to investigate the toxicity of the carbon black waste before and after leaching. Cell viability analysis showed that the leachate from the original carbon black waste has very high toxicity, whereas the leachate from the treated samples has no significant toxicity. Finally, the efficacy of the carbon black waste treated with HNO{sub 3} as an absorbent for dye removal was investigated. This treated carbon black waste has high adsorption capacity (∼361.2 mg {sub dye}/g {sub carbonblack}), which can be attributed to its high specific surface area (∼559 m{sup 2}/g). The treated carbon black waste with its high adsorption capacity and lack of cytotoxicity is a promising adsorbent material. Moreover, the carbon black waste was found to show high electrical conductivity (ca. 10 S

  15. Does the QCD vacuum build up a colour chemical potential dynamically?

    International Nuclear Information System (INIS)

    Sailer, K.; Greiner, W.

    1998-01-01

    The one-loop effective theory is found for QCD assuming an overcritical homogeneous gluon vector potential background that corresponds to a non-vanishing colour chemical potential. It is found that the vacuum is unstable against building up a non-vanishing colour chemical potential for sufficiently large number of flavours. (author)

  16. Chemical analysis and biological potential of Valerian root as used ...

    African Journals Online (AJOL)

    The herb prepared from this plant was studied to determine the chemical composition of its essential oil, carried out phytochemical screening and biological activities on ... rat paw oedema model comparable to aspirin, indicating anti-inflammatory activity; but lacked analgesic activity on the acetic acid-induced writhing test.

  17. Potential Impacts of Spilled Hydraulic Fracturing Fluid Chemicals on Water Resources: Types, volumes, and physical-chemical properties of chemicals

    Science.gov (United States)

    Hydraulic fracturing (HF) fluid chemicals spilled on-site may impact drinking water resources. While chemicals generally make up <2% of the total injected fluid composition by mass, spills may have undiluted concentrations. HF fluids typically consist of a mixture of base flui...

  18. Potential for Intermodal Transport of Chemical Goods in Slovakia

    Directory of Open Access Journals (Sweden)

    Jagelčák Juraj

    2017-01-01

    Full Text Available This article deals with intermodal transport of chemical goods in Slovak republic. Analysis is based on information from interviews with companies and logistics service providers. The first part of the article describes importance of Intermodal transport and basic transport routes for intermodal transport. Respondents considered advantages and disadvantages of intermodal transport. Possible improvements inside companies and improvements of external framework conditions to promote modal shift are described in the second part of the paper.

  19. Survey of knowledge of hazards of chemicals potentially associated with the advanced isotope separation processes

    International Nuclear Information System (INIS)

    Chester, R.O.; Kirkscey, K.A.; Randolph, M.L.

    1979-09-01

    Hazards of chemical potentially associated with the advanced isotope separation processes are estimated based on open literature references. The tentative quantity of each chemical associated with the processes and the toxicity of the chemical are used to estimate this hazard. The chemicals thus estimated to be the most potentially hazardous to health are fluorine, nitric acid, uranium metal, uranium hexafluoride, and uranium dust. The estimated next most hazardous chemicals are bromine, hydrobromic acid, hydrochloric acid, and hydrofluoric acid. For each of these chemicals and for a number of other process-associated chemicals the following information is presented: (1) any applicable standards, recommended standards and their basis; (2) a brief discussion to toxic effects including short exposure tolerance, atmospheric concentration immediately hazardous to life, evaluation of exposures, recommended control procedures, chemical properties, and a list of any toxicology reviews; and (3) recommendations for future research

  20. Survey of knowledge of hazards of chemicals potentially associated with the advanced isotope separation processes

    Energy Technology Data Exchange (ETDEWEB)

    Chester, R.O.; Kirkscey, K.A.; Randolph, M.L.

    1979-09-01

    Hazards of chemical potentially associated with the advanced isotope separation processes are estimated based on open literature references. The tentative quantity of each chemical associated with the processes and the toxicity of the chemical are used to estimate this hazard. The chemicals thus estimated to be the most potentially hazardous to health are fluorine, nitric acid, uranium metal, uranium hexafluoride, and uranium dust. The estimated next most hazardous chemicals are bromine, hydrobromic acid, hydrochloric acid, and hydrofluoric acid. For each of these chemicals and for a number of other process-associated chemicals the following information is presented: (1) any applicable standards, recommended standards and their basis; (2) a brief discussion to toxic effects including short exposure tolerance, atmospheric concentration immediately hazardous to life, evaluation of exposures, recommended control procedures, chemical properties, and a list of any toxicology reviews; and (3) recommendations for future research.

  1. Apparent tunneling in chemical reactions

    DEFF Research Database (Denmark)

    Henriksen, Niels Engholm; Hansen, Flemming Yssing; Billing, G. D.

    2000-01-01

    A necessary condition for tunneling in a chemical reaction is that the probability of crossing a barrier is non-zero, when the energy of the reactants is below the potential energy of the barrier. Due to the non-classical nature (i.e, momentum uncertainty) of vibrational states this is, however......, not a sufficient condition in order to establish genuine tunneling as a result of quantum dynamics. This proposition is illustrated for a two-dimensional model potential describing dissociative sticking of N-2 on Ru(s). It is suggested that the remarkable heavy atom tunneling, found in this system, is related...

  2. Bandwidth Study on Energy Use and Potential Energy Saving Opportunities in U.S. Chemical Manufacturing

    Energy Technology Data Exchange (ETDEWEB)

    Sabine Brueske, Caroline Kramer, Aaron Fisher

    2015-06-01

    Energy bandwidth studies of U.S. manufacturing sectors can serve as foundational references in framing the range (or bandwidth) of potential energy savings opportunities. This bandwidth study examines energy consumption and potential energy savings opportunities in U.S. chemical manufacturing. The study relies on multiple sources to estimate the energy used in the production of 74 individual chemicals, representing 57% of sector-wide energy consumption. Energy savings opportunities for individual chemicals and for 15 subsectors of chemicals manufacturing are based on technologies currently in use or under development; these potential savings are then extrapolated to estimate sector-wide energy savings opportunity.

  3. Chemical Potential Dependence of the Dressed-Quark Propagator from an Effective Quark-Quark Interaction

    Institute of Scientific and Technical Information of China (English)

    ZONG Hong-Shi; PING Jia-Lun; SUN Wei-Min; CHANG Chao-Hsi; WANG Fan

    2002-01-01

    We exhibit a method for obtaining the low chemical potential dependence of the dressed quark propagatorfrom an effective quark-quark interaction model. Within this approach we explore the chemical potential dependenceof the dressed-quark propagator, which provides a means of determining the behavior of the chiral and deconfinementorder parameters. A comparison with the results of previous researches is given.

  4. Chemical diversity and antiviral potential in the pantropical Diospyros genus.

    Science.gov (United States)

    Peyrat, Laure-Anne; Eparvier, Véronique; Eydoux, Cécilia; Guillemot, Jean-Claude; Stien, Didier; Litaudon, Marc

    2016-07-01

    A screening using a dengue replicon virus-cell-based assay was performed on 3563 ethyl acetate (EtOAc) extracts from different parts of 1500 plants. The screening led to the selection of species from the genus Diospyros (Ebenaceae), among which 25 species distributed in tropical areas showed significant inhibitory activity on dengue virus replication. A metabolic analysis was conducted from the UPLC-HRMS profiles of 33 biologically active and inactive plant extracts, and their metabolic proximity is presented in the form of a dendrogram. The results of the study showed that chemical similarity is not related to plant species or organ. Overall, metabolomic profiling allowed us to define large groups of extracts, comprising both active and inactive ones. Closely related profiles from active extracts might indicate that the common major components of these extracts were responsible for the antiviral activity, while the comparison of chemically similar active and inactive extracts, will permit to find compounds of interest. Eventually, the phytochemical investigation of Diospyros glans bark EtOAc extract afforded usnic acid and 7 known ursane- and lupane-type triterpenoids, among which 5 were found significantly active against dengue virus replication. The inhibitory potency of these compounds was also evaluated on a DENV-NS5 RNA-dependant RNA polymerase assay. Copyright © 2016 Elsevier B.V. All rights reserved.

  5. Ergodic Capacity Analysis of Free-Space Optical Links with Nonzero Boresight Pointing Errors

    KAUST Repository

    Ansari, Imran Shafique; Alouini, Mohamed-Slim; Cheng, Julian

    2015-01-01

    A unified capacity analysis of a free-space optical (FSO) link that accounts for nonzero boresight pointing errors and both types of detection techniques (i.e. intensity modulation/ direct detection as well as heterodyne detection) is addressed

  6. Lr-Lp Stability of the Incompressible Flows with Nonzero Far-Field Velocity

    Directory of Open Access Journals (Sweden)

    Jaiok Roh

    2011-01-01

    Full Text Available We consider the stability of stationary solutions w for the exterior Navier-Stokes flows with a nonzero constant velocity u∞ at infinity. For u∞=0 with nonzero stationary solution w, Chen (1993, Kozono and Ogawa (1994, and Borchers and Miyakawa (1995 have studied the temporal stability in Lp spaces for 11 and obtain Lr-Lp stability as Kozono and Ogawa and Borchers and Miyakawa obtained for u∞=0.

  7. Capacitive technology for energy extraction from chemical potential differences

    NARCIS (Netherlands)

    Bastos Sales, B.

    2013-01-01

    This thesis introduces the principle of Capacitive energy extraction based on Donnan Potential (CDP) to exploit salinity gradients. It also shows the fundamental characterization and improvements of CDP. An alternative application of this technology aimed at thermal gradients was tested.

  8. Evaluating the impact and potential of the chemical sciences in ...

    African Journals Online (AJOL)

    However, with the never improving capital investment towards higher education in most African countries, the level of infrastructure in the universities hinders ... of Lesotho in transforming the local economy through translation of science with emphasis on potential commercialization and entrepreneurship in partnership with ...

  9. Immunopharmacological potential of the leading chemical constituents from Leuzea carthamoides

    Czech Academy of Sciences Publication Activity Database

    Harmatha, Juraj; Kmoníčková, Eva; Zídek, Zdeněk

    2009-01-01

    Roč. 75, č. 9 (2009), s. 904-904 ISSN 0032-0943. [International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research /57./. 16.08.2009-20.08.2009, Geneva] R&D Projects: GA ČR GA305/07/0061 Institutional research plan: CEZ:AV0Z40550506 Keywords : immunopharmacological potential * Leuzea carthamoides Subject RIV: CC - Organic Chemistry

  10. Amazonian Buriti oil: chemical characterization and antioxidant potential

    Energy Technology Data Exchange (ETDEWEB)

    Speranza, P.; Oliveira Falcao, A. de; Alves Macedo, J.; Silva, L.H.M. da; Rodrigues, A.M. da C.; Alves Macedo, G.

    2016-07-01

    Buriti oil is an example of an Amazonian palm oil of economic importance. The local population uses this oil for the prevention and treatment of different diseases; however, there are few studies in the literature that evaluate its properties. In this study, detailed chemical and antioxidant properties of Buriti oil were determined. The predominant fatty acid was oleic acid (65.6%) and the main triacylglycerol classes were tri-unsaturated (50.0%) and di-unsaturated-mono-saturated(39.3%) triacylglycerols. The positional distribution of the classes of fatty acids on the triacylglycerol backbone indicated a saturated and unsaturated fatty acid relationship similar in the three-triacylglycerol positions. All tocopherol isomers were present, with a total content of 2364.1 mg·kg−1. α-tocopherol constitutes 48% of the total tocopherol content, followed by γ- tocopherol (45%). Total phenolic (107.0 mg gallic acid equivalent·g−1 oil) and β-carotene (781.6 mg·kg−1) were particularly high in this oil. The highest antioxidant activity against the free radical 1,1-diphenyl-2-picrylhydrazyl (DPPH) was obtained at an oil concentration of 50 mg·mL−1 (73.15%). The antioxidant activity evaluated by the Oxygen Radical Absorbance Capacity (ORAC) was 95.3 μmol Trolox equivalent·g−1 oil. These results serve to present Buriti oil as an Amazonian resource for cosmetic, food and pharmaceuticals purposes. (Author)

  11. Chaotic amplification of neutrino chemical potentials by neutrino oscillations in big bang nucleosynthesis

    International Nuclear Information System (INIS)

    Shi, X.

    1996-01-01

    We investigate in detail the parameter space of active-sterile neutrino oscillations that amplifies neutrino chemical potentials at the epoch of big bang nucleosynthesis. We calculate the magnitude of the amplification and show evidence of chaos in the amplification process. We also discuss the implications of the neutrino chemical potential amplification in big bang nucleosynthesis. It is shown that with a ∼1 eV ν e , the amplification of its chemical potential by active-sterile neutrino oscillations can lower the effective number of neutrino species at big bang nucleosynthesis to significantly below three. copyright 1996 The American Physical Society

  12. Constraining the QCD phase diagram by tricritical lines at imaginary chemical potential

    CERN Document Server

    de Forcrand, Philippe

    2010-01-01

    We present unambiguous evidence from lattice simulations of QCD with three degenerate quark species for two tricritical points in the (T,m) phase diagram at fixed imaginary \\mu/T=i\\pi/3 mod 2\\pi/3, one in the light and one in the heavy mass regime. These represent the boundaries of the chiral and deconfinement critical lines continued to imaginary chemical potential, respectively. It is demonstrated that the shape of the deconfinement critical line for real chemical potentials is dictated by tricritical scaling and implies the weakening of the deconfinement transition with real chemical potential. The generalization to non-degenerate and light quark masses is discussed.

  13. Chaotic amplification of neutrino chemical potentials by neutrino oscillations in big bang nucleosynthesis

    Energy Technology Data Exchange (ETDEWEB)

    Shi, X. [Department of Physics, Queen`s University, Kingston, Ontario, K7L 3N6 (CANADA)

    1996-08-01

    We investigate in detail the parameter space of active-sterile neutrino oscillations that amplifies neutrino chemical potentials at the epoch of big bang nucleosynthesis. We calculate the magnitude of the amplification and show evidence of chaos in the amplification process. We also discuss the implications of the neutrino chemical potential amplification in big bang nucleosynthesis. It is shown that with a {approximately}1 eV {nu}{sub {ital e}}, the amplification of its chemical potential by active-sterile neutrino oscillations can lower the effective number of neutrino species at big bang nucleosynthesis to significantly below three. {copyright} {ital 1996 The American Physical Society.}

  14. Fungal phytotoxins with potential herbicidal activity: chemical and biological characterization.

    Science.gov (United States)

    Cimmino, Alessio; Masi, Marco; Evidente, Marco; Superchi, Stefano; Evidente, Antonio

    2015-12-19

    Covering: 2007 to 2015 Fungal phytotoxins are secondary metabolites playing an important role in the induction of disease symptoms interfering with host plant physiological processes. Although fungal pathogens represent a heavy constraint for agrarian production and for forest and environmental heritage, they can also represent an ecofriendly alternative to manage weeds. Indeed, the phytotoxins produced by weed pathogenic fungi are an efficient tool to design natural, safe bioherbicides. Their use could avoid that of synthetic pesticides causing resistance in the host plants and the long term impact of residues in agricultural products with a risk to human and animal health. The isolation and structural and biological characterization of phytotoxins produced by pathogenic fungi for weeds, including parasitic plants, are described. Structure activity relationships and mode of action studies for some phytotoxins are also reported to elucidate the herbicide potential of these promising fungal metabolites.

  15. Amazonian Buriti oil: chemical characterization and antioxidant potential

    Directory of Open Access Journals (Sweden)

    Speranza, P.

    2016-06-01

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

  16. Chemical composition and methane potential of commercial food wastes.

    Science.gov (United States)

    Lopez, Victoria M; De la Cruz, Florentino B; Barlaz, Morton A

    2016-10-01

    There is increasing interest in anaerobic digestion in the U.S. However, there is little information on the characterization of commercial food waste sources as well as the effect of waste particle size on methane yield. The objective of this research was to characterize four commercial food waste sources: (1) university dining hall waste, (2) waste resulting from prepared foods and leftover produce at a grocery store, (3) food waste from a hotel and convention center, and (4) food preparation waste from a restaurant. Each sample was tested in triplicate 8L batch anaerobic digesters after shredding and after shredding plus grinding. Average methane yields for the university dining, grocery store, hotel, and restaurant wastes were 363, 427, 492, and 403mL/dry g, respectively. Starch exhibited the most complete consumption and particle size did not significantly affect methane yields for any of the tested substrates. Lipids represented 59-70% of the methane potential of the fresh substrates. Copyright © 2016 Elsevier Ltd. All rights reserved.

  17. Lepidopteran defence droplets - A composite physical and chemical weapon against potential predators

    DEFF Research Database (Denmark)

    Pentzold, S.; Zagrobelny, Mika; Khakimov, Bekzod

    2016-01-01

    Insects often release noxious substances for their defence. Larvae of Zygaena filipendulae (Lepidoptera) secrete viscous and cyanogenic glucoside-containing droplets, whose effectiveness was associated with their physical and chemical properties. The droplets glued mandibles and legs of potential...

  18. Detailed balance method for chemical potential determination in Monte Carlo and molecular dynamics simulations

    International Nuclear Information System (INIS)

    Fay, P.J.; Ray, J.R.; Wolf, R.J.

    1994-01-01

    We present a new, nondestructive, method for determining chemical potentials in Monte Carlo and molecular dynamics simulations. The method estimates a value for the chemical potential such that one has a balance between fictitious successful creation and destruction trials in which the Monte Carlo method is used to determine success or failure of the creation/destruction attempts; we thus call the method a detailed balance method. The method allows one to obtain estimates of the chemical potential for a given species in any closed ensemble simulation; the closed ensemble is paired with a ''natural'' open ensemble for the purpose of obtaining creation and destruction probabilities. We present results for the Lennard-Jones system and also for an embedded atom model of liquid palladium, and compare to previous results in the literature for these two systems. We are able to obtain an accurate estimate of the chemical potential for the Lennard-Jones system at higher densities than reported in the literature

  19. Shear Viscosity of Hot QED at Finite Chemical Potential from Kubo Formula

    International Nuclear Information System (INIS)

    Liu Hui; Hou Defu; Li Jiarong

    2008-01-01

    Within the framework of finite temperature feld theory this paper discusses the shear viscosity of hot QED plasma through Kubo formula at one-loop skeleton diagram level with a finite chemical potential. The effective widths (damping rates) are introduced to regulate the pinch singularities and then gives a reliable estimation of the shear viscous coefficient. The finite chemical potential contributes positively compared to the pure temperature case. The result agrees with that from the kinetics theory qualitatively

  20. The potential role of life cycle assessment in regulation of chemicals in the European Union

    DEFF Research Database (Denmark)

    Christensen, Frans Møller; Olsen, Stig Irving

    2004-01-01

    Scope and Background. This paper presents the preliminary results from an ongoing feasibility study, investigating potential application of elements from the life cycle assessment (LCA) framework in European chemicals' policy. Many policy areas affect manufacturing, marketing and use of chemicals...... dialogues with various stakeholders. Results and Discussion. LCAs are comparative and more holistic in view as compared to chemical risk assessments for regulatory purposes1. LCAs may therefore potentially improve the basis for decisions between alternatives in cases where a risk assessment calls for risk...

  1. Enhanced stability of bound pairs at nonzero lattice momenta

    International Nuclear Information System (INIS)

    Kornilovitch, Pavel

    2004-01-01

    A two-body problem on the square lattice is analyzed. The interaction potential consists of strong on-site repulsion and nearest-neighbor attraction. The exact pairing conditions are derived for s-, p-, and d-symmetric bound states. The pairing conditions are strong functions of the total pair momentum K. It is found that the stability of pairs increases with K. At weak attraction, the pairs do not form at the Γ point but stabilize at lattice momenta close to the Brillouin zone boundary. The phase boundaries in the momentum space, which separate stable and unstable pairs, are calculated. It is found that the pairs are formed easier along the (π,0) direction than along the (π,π) direction. This might lead to the appearance of 'hot pairing spots' on the K x and K y axes

  2. Investigation of the potential influence of production treatment chemicals on produced water toxicity

    International Nuclear Information System (INIS)

    Stine, E.R.; Gala, W.R.; Henry, L.R.

    1993-01-01

    Production treatment chemicals represent a diverse collection of chemical classes, added at various points from the wellhead to the final flotation cell, to prevent operational upsets and enhance the separation of oil from water. Information in the literature indicates that while many treatment chemicals are thought to partition into oil and not into the produced water, there are cases where a sufficiently water soluble treatment chemical is added at high enough concentrations to suggest that the treatment chemical may add to the aquatic toxicity of the produced water. A study was conducted to evaluate the potential effect of production treatment chemicals on the toxicity of produced waters using the US EPA Seven-day Mysidopsis bahia Survival, Growth and Fecundity Test. Samples of produced water were collected and tested for toxicity from three platforms under normal operating conditions, followed by repeated sampling and testing after a 72-hour period in which treatment chemical usage was discontinued, to the degree possible. Significant reductions in produced water toxicity were observed for two of the three platforms tested following either cessation of treatment chemical usage, or by comparing the toxicity of samples collected upstream and downstream of the point of treatment chemical addition

  3. An efficient iterative grand canonical Monte Carlo algorithm to determine individual ionic chemical potentials in electrolytes.

    Science.gov (United States)

    Malasics, Attila; Boda, Dezso

    2010-06-28

    Two iterative procedures have been proposed recently to calculate the chemical potentials corresponding to prescribed concentrations from grand canonical Monte Carlo (GCMC) simulations. Both are based on repeated GCMC simulations with updated excess chemical potentials until the desired concentrations are established. In this paper, we propose combining our robust and fast converging iteration algorithm [Malasics, Gillespie, and Boda, J. Chem. Phys. 128, 124102 (2008)] with the suggestion of Lamperski [Mol. Simul. 33, 1193 (2007)] to average the chemical potentials in the iterations (instead of just using the chemical potentials obtained in the last iteration). We apply the unified method for various electrolyte solutions and show that our algorithm is more efficient if we use the averaging procedure. We discuss the convergence problems arising from violation of charge neutrality when inserting/deleting individual ions instead of neutral groups of ions (salts). We suggest a correction term to the iteration procedure that makes the algorithm efficient to determine the chemical potentials of individual ions too.

  4. Poisoning following exposure to chemicals stored in mislabelled or unlabelled containers: a recipe for potential disaster.

    Science.gov (United States)

    Millard, Yvette C; Slaughter, Robin J; Shieffelbien, Lucy M; Schep, Leo J

    2014-09-26

    To investigate poisoning exposures to chemicals that were unlabelled, mislabelled or not in their original containers in New Zealand over the last 10 years, based on calls to the New Zealand National Poisons Centre (NZNPC). Call data from the NZNPC between 2003 and 2012 were analysed retrospectively. Parameters reviewed included patient age, route and site of exposure, product classification and recommended intervention. Of the 324,411 calls received between 2003 and 2012, 100,465 calls were associated with acute human exposure to chemicals. There were 757 inquiries related to human exposure to mislabelled or unlabelled chemicals consisting of 0.75% of chemical exposures. Adults were involved in 51% of incidents, children, containers is a problem for all age groups. Although it represents a small proportion of total calls to the NZNPC it remains a potential risk for serious poisoning. It is important that chemicals are stored securely, in their original containers, and never stored in drinking vessels.

  5. Motion of particles of non-zero rest masses exterior to ...

    African Journals Online (AJOL)

    In this article, we extend the metric tensor exterior to astrophysically real or imaginary spherical distributions of mass whose tensor field varies with polar angle only; to derive equations of motion for test particles in this field. The time, radial, polar and azimuthal equations of motion for particles of non-zero rest masses moving ...

  6. Gravitational radiation in relativistic theory of gravity with a nonzero graviton mass

    International Nuclear Information System (INIS)

    Vlasov, A.A.; Chugreev, Yu.V.

    1987-01-01

    Radiation of gravitation waves have been analysed in the linear approximation of the relative theory of gravity, with the mass of graviton being nonzero. It is shown that the main contribution to the energy loss due to gravitational radiation has been described by the well-known quadrupole formula. Linear approximation applicability conditions have been analysed

  7. Generalized quantization scheme for two-person non-zero sum games

    International Nuclear Information System (INIS)

    Nawaz, Ahmad; Toor, A H

    2004-01-01

    We proposed a generalized quantization scheme for non-zero sum games which can be reduced to the two existing quantization schemes under an appropriate set of parameters. Some other important situations are identified which are not apparent in the two existing quantization schemes

  8. Identifying potential surface water sampling sites for emerging chemical pollutants in Gauteng Province, South Africa

    OpenAIRE

    Petersen, F; Dabrowski, JM; Forbes, PBC

    2017-01-01

    Emerging chemical pollutants (ECPs) are defined as new chemicals which do not have a regulatory status, but which may have an adverse effect on human health and the environment. The occurrence and concentrations of ECPs in South African water bodies are largely unknown, so monitoring is required in order to determine the potential threat that these ECPs may pose. Relevant surface water sampling sites in the Gauteng Province of South Africa were identified utilising a geographic information sy...

  9. The chiral phase transition for two-flavour QCD at imaginary and zero chemical potential

    CERN Document Server

    Bonati, Claudio; de Forcrand, Philippe; Philipsen, Owe; Sanfillippo, Francesco

    2013-01-01

    The chiral symmetry of QCD with two massless quark flavours gets restored in a non-analytic chiral phase transition at finite temperature and zero density. Whether this is a first-order or a second-order transition has not yet been determined unambiguously, due to the difficulties of simulating light quarks. We investigate the nature of the chiral transition as a function of quark mass and imaginary chemical potential, using staggered fermions on N_t=4 lattices. At sufficiently large imaginary chemical potential, a clear signal for a first-order transition is obtained for small masses, which weakens with decreasing imaginary chemical potential. The second-order critical line m_c(mu_i), which marks the boundary between first-order and crossover behaviour, extrapolates to a finite m_c(mu_i=0) with known critical exponents. This implies a definitely first-order transition in the chiral limit on relatively coarse, N_t=4 lattices.

  10. Condensation phenomena in two-flavor scalar QED at finite chemical potential

    CERN Document Server

    Schmidt, Alexander; Gattringer, Christof

    2014-01-01

    We study condensation in two-flavored, scalar QED with non-degenerate masses at finite chemical potential. The conventional formulation of the theory has a sign problem at finite density which can be solved using an exact reformulation of the theory in terms of dual variables. We perform a Monte Carlo simulation in the dual representation and observe a condensation at a critical chemical potential $\\mu_c$. After determining the low-energy spectrum of the theory we try to establish a connection between $\\mu_c$ and the mass of the lightest excitation of the system, which are naively expected to be equal. It turns out, however, that the relation of the critical chemical potential to the mass spectrum in this case is non-trivial: Taking into account the form of the condensate and making some simplifying assumptions we suggest an adequate explanation which is supported by numerical results.

  11. The local temperature and chemical potential inside a mesoscopic device driven out of equilibrium

    International Nuclear Information System (INIS)

    Wang, Pei

    2011-01-01

    In this paper we introduce a method for calculating the local temperature and chemical potential inside a mesoscopic device out of equilibrium. We show how to check the conditions of local thermal equilibrium when the whole system is out of equilibrium. In particular, we study the on-site chemical potentials inside a chain coupled to two reservoirs at a finite voltage bias. We observe in the presence of disorder a large fluctuation in on-site chemical potentials, which can be suppressed by the electron–electron interaction. By taking the average with respect to the configurations of the disorder, we recover the classical picture where the voltage drops monotonically through the resistance wire. We prove the existence of local intensive variables in a mesoscopic device which is in equilibrium or not far from equilibrium

  12. Chemical compounds from anthropogenic environment and immune evasion mechanisms: potential interactions

    Science.gov (United States)

    Kravchenko, Julia; Corsini, Emanuela; Williams, Marc A.; Decker, William; Manjili, Masoud H.; Otsuki, Takemi; Singh, Neetu; Al-Mulla, Faha; Al-Temaimi, Rabeah; Amedei, Amedeo; Colacci, Anna Maria; Vaccari, Monica; Mondello, Chiara; Scovassi, A. Ivana; Raju, Jayadev; Hamid, Roslida A.; Memeo, Lorenzo; Forte, Stefano; Roy, Rabindra; Woodrick, Jordan; Salem, Hosni K.; Ryan, Elizabeth P.; Brown, Dustin G.; Lowe, Leroy; Lyerly, H.Kim

    2015-01-01

    An increasing number of studies suggest an important role of host immunity as a barrier to tumor formation and progression. Complex mechanisms and multiple pathways are involved in evading innate and adaptive immune responses, with a broad spectrum of chemicals displaying the potential to adversely influence immunosurveillance. The evaluation of the cumulative effects of low-dose exposures from the occupational and natural environment, especially if multiple chemicals target the same gene(s) or pathway(s), is a challenge. We reviewed common environmental chemicals and discussed their potential effects on immunosurveillance. Our overarching objective was to review related signaling pathways influencing immune surveillance such as the pathways involving PI3K/Akt, chemokines, TGF-β, FAK, IGF-1, HIF-1α, IL-6, IL-1α, CTLA-4 and PD-1/PDL-1 could individually or collectively impact immunosurveillance. A number of chemicals that are common in the anthropogenic environment such as fungicides (maneb, fluoxastrobin and pyroclostrobin), herbicides (atrazine), insecticides (pyridaben and azamethiphos), the components of personal care products (triclosan and bisphenol A) and diethylhexylphthalate with pathways critical to tumor immunosurveillance. At this time, these chemicals are not recognized as human carcinogens; however, it is known that they these chemicalscan simultaneously persist in the environment and appear to have some potential interfere with the host immune response, therefore potentially contributing to promotion interacting with of immune evasion mechanisms, and promoting subsequent tumor growth and progression. PMID:26002081

  13. Mobility and Attenuation Dynamics of Potentially Toxic Chemical Species at an Abandoned Copper Mine Tailings Dump

    Directory of Open Access Journals (Sweden)

    Wilson Mugera Gitari

    2018-02-01

    Full Text Available Large volumes of disposed mine tailings abound in several regions of South Africa, as a consequence of unregulated, unsustainable long years of mining activities. Tailings dumps occupy a large volume of valuable land, and present a potential risk for aquatic systems, through leaching of potentially toxic chemical species. This paper reports on the evaluation of the geochemical processes controlling the mobility of potentially toxic chemical species within the tailings profile, and their potential risk with regard to surface and groundwater systems. Combination of X-ray fluorescence (XRF, X-ray diffraction (XRD, and scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS techniques, show that the tailing profiles are uniform, weakly altered, and vary slightly with depth in both physical and geochemical properties, as well as mineralogical composition. Mineralogical analysis showed the following order of abundance: quartz > epidote > chlorite > muscovite > calcite > hematite within the tailings profiles. The neutralization of the dominant alumino-silicate minerals and the absence of sulfidic minerals, have produced medium alkaline pH conditions (7.97–8.37 at all depths and low concentrations of dissolved Cu (20.21–47.9 µg/L, Zn (0.88–1.80 µg/L, Pb (0.27–0.34 µg/L, and SO42− (15.71–55.94 mg/L in the tailings profile leachates. The relative percentage leach for the potentially toxic chemical species was low in the aqueous phase (Ni 0.081%, Cu 0.006%, and Zn 0.05%. This indicates that the transport load of potentially toxic chemical species from tailings to the aqueous phase is very low. The precipitation of secondary hematite has an important known ability to trap and attenuate the mobility of potentially toxic chemical species (Cu, Zn, and Pb by adsorption on the surface area. Geochemical modelling MINTEQA2 showed that the tailings leachates were below saturation regarding oxyhydroxide minerals, but oversaturated with Cu

  14. Novel scheme to compute chemical potentials of chain molecules on a lattice

    Science.gov (United States)

    Mooij, G. C. A. M.; Frenkel, D.

    We present a novel method that allows efficient computation of the total number of allowed conformations of a chain molecule in a dense phase. Using this method, it is possible to estimate the chemical potential of such a chain molecule. We have tested the present method in simulations of a two-dimensional monolayer of chain molecules on a lattice (Whittington-Chapman model) and compared it with existing schemes to compute the chemical potential. We find that the present approach is two to three orders of magnitude faster than the most efficient of the existing methods.

  15. Chemical analyses of wasp-associated streptomyces bacteria reveal a prolific potential for natural products discovery

    DEFF Research Database (Denmark)

    Poulsen, Michael; Oh, Dong-Chan; Clardy, Jon

    2011-01-01

    and solitary Hymenoptera. Here we test this possibility by examining two species of solitary mud dauber wasps, Sceliphron caementarium and Chalybion californicum. We performed enrichment isolations from 33 wasps and obtained more than 200 isolates of Streptomyces Actinobacteria. Chemical analyses of 15...... and antibacterial activity. The prevalence and anti-microbial properties of Actinobacteria associated with these two solitary wasp species suggest the potential role of these Streptomyces as antibiotic-producing symbionts, potentially helping defend their wasp hosts from pathogenic microbes. Finding...... phylogenetically diverse and chemically prolific Actinobacteria from solitary wasps suggests that insect-associated Actinobacteria can provide a valuable source of novel natural products of pharmaceutical interest....

  16. Chemicals from Biomass: A Market Assessment of Bioproducts with Near-Term Potential

    Energy Technology Data Exchange (ETDEWEB)

    Biddy, Mary J. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Scarlata, Christopher [National Renewable Energy Lab. (NREL), Golden, CO (United States); Kinchin, Christopher [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2016-03-23

    Production of chemicals from biomass offers a promising opportunity to reduce U.S. dependence on imported oil, as well as to improve the overall economics and sustainability of an integrated biorefinery. Given the increasing momentum toward the deployment and scale-up of bioproducts, this report strives to: (1) summarize near-term potential opportunities for growth in biomass-derived products; (2) identify the production leaders who are actively scaling up these chemical production routes; (3) review the consumers and market champions who are supporting these efforts; (4) understand the key drivers and challenges to move biomass-derived chemicals to market; and (5) evaluate the impact that scale-up of chemical strategies will have on accelerating the production of biofuels.

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

    Science.gov (United States)

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

    2013-08-01

    While only limited data are available to characterize the potential toxicity of over 8 million commercially available chemical substances, there is even less information available on the exposure and use-scenarios that are required to link potential toxicity to human and ecological health outcomes. Recent improvements and advances such as high throughput data gathering, high performance computational capabilities, and predictive chemical inherency methodology make this an opportune time to develop an exposure-based prioritization approach that can systematically utilize and link the asymmetrical bodies of knowledge for hazard and exposure. In response to the US EPA's need to develop novel approaches and tools for rapidly prioritizing chemicals, a "Challenge" was issued to several exposure model developers to aid the understanding of current systems in a broader sense and to assist the US EPA's effort to develop an approach comparable to other international efforts. A common set of chemicals were prioritized under each current approach. The results are presented herein along with a comparative analysis of the rankings of the chemicals based on metrics of exposure potential or actual exposure estimates. The analysis illustrates the similarities and differences across the domains of information incorporated in each modeling approach. The overall findings indicate a need to reconcile exposures from diffuse, indirect sources (far-field) with exposures from directly, applied chemicals in consumer products or resulting from the presence of a chemical in a microenvironment like a home or vehicle. Additionally, the exposure scenario, including the mode of entry into the environment (i.e. through air, water or sediment) appears to be an important determinant of the level of agreement between modeling approaches. Copyright © 2013 Elsevier B.V. All rights reserved.

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

    Science.gov (United States)

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

    2014-01-01

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

  19. Chemical potentials of π- and π+ in heavy-ion collisions

    International Nuclear Information System (INIS)

    Gorenstejn, M.I.; Shin Nan Yang.

    1991-01-01

    We consider a chemical nonequilibrium model to describe the pion production in Ar+KCl and La+La collisions at initial energies E lab /A=(0.5-1.8) GeV/nucl. The excess of low energy π - is interpreted as the manifestation of positive chemical potential of π - at the thermal freeze out. We find that in collisions between nuclei with large atomic numbers the chemical potential of π + is smaller than that of π - . This leads to the prediction of a much less excess of low-energy π + , than as measured in the π - case, in heavy-ion collisions at bombarding energies in the region of 1 GeV/nucl. 17 refs.; 2 figs. (author)

  20. Three loop HTL perturbation theory at finite temperature and chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Strickland, Michael [Department of Physics, Kent State University, Kent, OH 44242 (United States); Andersen, Jens O. [Department of Physics, Norwegian University of Science and Technology, N-7491 Trondheim (Norway); Bandyopadhyay, Aritra; Haque, Najmul; Mustafa, Munshi G. [Theory Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India); Su, Nan [Faculty of Physics, University of Bielefeld, D-33615 Bielefeld (Germany)

    2014-11-15

    In this proceedings contribution we present a recent three-loop hard-thermal-loop perturbation theory (HTLpt) calculation of the thermodynamic potential for a finite temperature and chemical potential system of quarks and gluons. We compare the resulting pressure, trace anomaly, and diagonal/off-diagonal quark susceptibilities with lattice data. We show that there is good agreement between the three-loop HTLpt analytic result and available lattice data.

  1. Lattice QCD with chemical potential: Evading the fermion-sign problem

    Indian Academy of Sciences (India)

    Department of Theoretical Physics, Tata Institute of Fundamental Research, .... baryon and electric charge remain conserved, and only these two chemical potentials ..... of the equation of state also shows a power law behaviour for small n/T 3. In QCD with .... talk of C Schmidt in SEWM 2004 (Helsinki) for more on this topic.

  2. Economic potential of natural gas-fired cogeneration--analysis of Brazil's chemical industry

    International Nuclear Information System (INIS)

    Szklo, A.S.; Soares, J.B.; Tolmasquim, M.T.

    2004-01-01

    This paper attempts to estimate the technical and economic potential for natural gas-fired cogeneration (NGCHP) in Brazil's chemical industry as well as also analyses the impacts of specific incentive policies on the economic feasibility of this potential. Currently, the NGCHP installed capacity at Brazil's chemical industry is still quite a low figure, although the chemical plants are under heavy pressures to: (1) cut costs; and (2) show a rising awareness of the importance of power service quality, underscored even more heavily by Brazil's recent power crisis. According this study, a natural gas-fired remaining technical potential of 1.4 GW is noted in the Brazilian chemical industry. Financing policies showed to be the stand-alone policy that would be most successful for ensuring the economic feasibility of this technical potential. Nevertheless, this policy proved to be affected by the economic scenario under consideration, which includes world oil prices, electricity tariff and foreign exchange ratio possible paths. Consequently, the key issue is related to the ability to assess which economic scenario is rated as more probable by possible future investors in NGCHP, and then selecting the most appropriate incentive policy

  3. Potential exposure to endocrine disrupting chemicals and selected adverse pregnancy outcomes

    DEFF Research Database (Denmark)

    Bengtsson, Jessica; Thygesen, Pernille Søgaard; Kaerlev, Linda

    2017-01-01

    potential occupational exposure to endocrine disrupting chemicals (EDC) of the mother during pregnancy is associated with preterm birth and low birth weight. Methods: Pregnant women referred to an Occupational Health Clinic (OHC) in two Danish regions (Copenhagen or Aarhus) between 1984 and 2010, suspected...

  4. The overlapping distribution method to compute chemical potentials of chain molecules

    NARCIS (Netherlands)

    Mooij, G.C.A.M.; Frenkel, D.

    1994-01-01

    The chemical potential of continuously deformable chain molecules can be estimated by measuring the average Rosenbluth weight associated with the virtual insertion of a molecule. We show how to generalize the overlapping-distribution method of Bennett to histograms of Rosenbluth weights. In this way

  5. Note on the chemical potential of decoupled matter in the Universe

    NARCIS (Netherlands)

    Nieuwenhuizen, T.M.; Pombo, C.

    2011-01-01

    Textbooks on cosmology exhibit a thermodynamic inconsistency for free streaming, decoupled matter. It is connected here to the chemical potential, which deviates from its equilibrium value μ = @kBT , where @ is the usual parameter of the Fermi-Dirac or Bose-Einstein distribution function.

  6. Recent Progress in Molecular Simulation of Aqueous Electrolytes: Force Fields, Chemical Potentials and Solubility.

    Czech Academy of Sciences Publication Activity Database

    Nezbeda, Ivo; Moučka, F.; Smith, W.R.

    2016-01-01

    Roč. 114, č. 11 (2016), s. 1665-1690 ISSN 0026-8976 R&D Projects: GA ČR GA15-19542S Grant - others:NSERC(CA) OGP1041 Institutional support: RVO:67985858 Keywords : force fields * chemical potentials * aqueous electrolytes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.870, year: 2016

  7. Magnon spin transport driven by the magnon chemical potential in a magnetic insulator

    NARCIS (Netherlands)

    Cornelissen, L J; Peters, K J H; Bauer, G. E. W.; Duine, R A; van Wees, B J

    2016-01-01

    We develop a linear-response transport theory of diffusive spin and heat transport by magnons in magnetic insulators with metallic contacts. The magnons are described by a position-dependent temperature and chemical potential that are governed by diffusion equations with characteristic relaxation

  8. Magnon spin transport driven by the magnon chemical potential in a magnetic insulator

    NARCIS (Netherlands)

    Cornelissen, L.J.; Peters, K. J H; Bauer, G.E.; Duine, R. A.; Van Wees, B. J.

    2016-01-01

    We develop a linear-response transport theory of diffusive spin and heat transport by magnons in magnetic insulators with metallic contacts. The magnons are described by a position-dependent temperature and chemical potential that are governed by diffusion equations with characteristic relaxation

  9. Magnon spin transport driven by the magnon chemical potential in a magnetic insulator

    NARCIS (Netherlands)

    Cornelissen, Ludo J.; Peters, Kevin J. H.; Duine, Rembert A.|info:eu-repo/dai/nl/304830127; Bauer, Gerrit E. W.; Wees, Bart J. van

    2016-01-01

    We develop a linear-response transport theory of diffusive spin and heat transport by magnons in magnetic insulators with metallic contacts. The magnons are described by a position dependent temperature and chemical potential that are governed by diffusion equations with characteristic relaxation

  10. Chemical potential pinning due to equilibrium electron transfer at metal/C60-doped polymer interfaces

    Science.gov (United States)

    Heller, C. M.; Campbell, I. H.; Smith, D. L.; Barashkov, N. N.; Ferraris, J. P.

    1997-04-01

    We report electroabsorption measurements of the built-in electrostatic potential in metal/C60-doped polymer/metal structures to investigate chemical potential pinning due to equilibrium electron transfer from a metal contact to the electron acceptor energy level of C60 molecules in the polymer film. The built-in potentials of a series of structures employing thin films of both undoped and C60-doped poly[2-methoxy, 5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were measured. For undoped MEH-PPV, which has an energy gap of about 2.4 eV, the maximum built-in potential is about 2.1 eV, whereas for C60-doped MEH-PPV the maximum built-in potential decreases to 1.5 eV. Electron transfer to the C60 molecules close to the metal interface pins the chemical potential of the metal contact near the electron acceptor energy level of C60 and decreases the built-in potential of the structure. From the systematic dependence of the built-in potential on the metal work function we find that the electron acceptor energy level of C60 in MEH-PPV is about 1.7 eV above the hole polaron energy level of MEH-PPV.

  11. Repulsive baryonic interactions and lattice QCD observables at imaginary chemical potential

    Directory of Open Access Journals (Sweden)

    Volodymyr Vovchenko

    2017-12-01

    Full Text Available The first principle lattice QCD methods allow to calculate the thermodynamic observables at finite temperature and imaginary chemical potential. These can be compared to the predictions of various phenomenological models. We argue that Fourier coefficients with respect to imaginary baryochemical potential are sensitive to modeling of baryonic interactions. As a first application of this sensitivity, we consider the hadron resonance gas (HRG model with repulsive baryonic interactions, which are modeled by means of the excluded volume correction. The Fourier coefficients of the imaginary part of the net-baryon density at imaginary baryochemical potential – corresponding to the fugacity or virial expansion at real chemical potential – are calculated within this model, and compared with the Nt=12 lattice data. The lattice QCD behavior of the first four Fourier coefficients up to T≃185 MeV is described fairly well by an interacting HRG with a single baryon–baryon eigenvolume interaction parameter b≃1 fm3, while the available lattice data on the difference χ2B−χ4B of baryon number susceptibilities is reproduced up to T≃175 MeV. Keywords: Hadron resonance gas, Excluded volume, Imaginary chemical potential

  12. Chemical diversity of microbial volatiles and their potential for plant growth and productivity

    Directory of Open Access Journals (Sweden)

    CHIDANANDA NAGAMANGALA KANCHISWAMY

    2015-03-01

    Full Text Available Microbial volatile organic compounds (MVOCs are produced by a wide array of microorganisms ranging from bacteria to fungi. A growing body of evidence indicates that MVOCs are ecofriendly and can be exploited as a cost-effective sustainable strategy for use in agricultural practice as agents that enhance plant growth, productivity and disease resistance. As naturally occurring chemicals, MVOCs have potential as possible alternatives to harmful pesticides, fungicides and bactericides as well as genetic modification. Recent studies performed under open field conditions demonstrate that efficiently adopting MVOCs may contribute to sustainable crop protection and production. We review here the chemical diversity of MVOCs and their potential physiological effects on crops and analyze potential and actual limitations for MVOC use as a sustainable strategy for improving productivity and reducing pesticide use.

  13. A simple in chemico method for testing skin sensitizing potential of chemicals using small endogenous molecules.

    Science.gov (United States)

    Nepal, Mahesh Raj; Shakya, Rajina; Kang, Mi Jeong; Jeong, Tae Cheon

    2018-06-01

    Among many of the validated methods for testing skin sensitization, direct peptide reactivity assay (DPRA) employs no cells or animals. Although no immune cells are involved in this assay, it reliably predicts the skin sensitization potential of a chemical in chemico. Herein, a new method was developed using endogenous small-molecular-weight compounds, cysteamine and glutathione, rather than synthetic peptides, to differentiate skin sensitizers from non-sensitizers with an accuracy as high as DPRA. The percent depletion of cysteamine and glutathione by test chemicals was measured by an HPLC equipped with a PDA detector. To detect small-size molecules, such as cysteamine and glutathione, a derivatization by 4-(4-dimethylaminophenylazo) benzenesulfonyl chloride (DABS-Cl) was employed prior to the HPLC analysis. Following test method optimization, a cut-off criterion of 7.14% depletion was applied to differentiate skin sensitizers from non-sensitizers in combination of the ratio of 1:25 for cysteamine:test chemical with 1:50 for glutathione:test chemical for the best predictivity among various single or combination conditions. Although overlapping HPLC peaks could not be fully resolved for some test chemicals, high levels of sensitivity (100.0%), specificity (81.8%), and accuracy (93.3%) were obtained for 30 chemicals tested, which were comparable or better than those achieved with DPRA. Copyright © 2018 Elsevier B.V. All rights reserved.

  14. Golay Complementary Waveforms in Reed–Müller Sequences for Radar Detection of Nonzero Doppler Targets

    Science.gov (United States)

    Wang, Xuezhi; Huang, Xiaotao; Suvorova, Sofia; Moran, Bill

    2018-01-01

    Golay complementary waveforms can, in theory, yield radar returns of high range resolution with essentially zero sidelobes. In practice, when deployed conventionally, while high signal-to-noise ratios can be achieved for static target detection, significant range sidelobes are generated by target returns of nonzero Doppler causing unreliable detection. We consider signal processing techniques using Golay complementary waveforms to improve radar detection performance in scenarios involving multiple nonzero Doppler targets. A signal processing procedure based on an existing, so called, Binomial Design algorithm that alters the transmission order of Golay complementary waveforms and weights the returns is proposed in an attempt to achieve an enhanced illumination performance. The procedure applies one of three proposed waveform transmission ordering algorithms, followed by a pointwise nonlinear processor combining the outputs of the Binomial Design algorithm and one of the ordering algorithms. The computational complexity of the Binomial Design algorithm and the three ordering algorithms are compared, and a statistical analysis of the performance of the pointwise nonlinear processing is given. Estimation of the areas in the Delay–Doppler map occupied by significant range sidelobes for given targets are also discussed. Numerical simulations for the comparison of the performances of the Binomial Design algorithm and the three ordering algorithms are presented for both fixed and randomized target locations. The simulation results demonstrate that the proposed signal processing procedure has a better detection performance in terms of lower sidelobes and higher Doppler resolution in the presence of multiple nonzero Doppler targets compared to existing methods. PMID:29324708

  15. Chemical compounds from anthropogenic environment and immune evasion mechanisms: potential interactions.

    Science.gov (United States)

    Kravchenko, Julia; Corsini, Emanuela; Williams, Marc A; Decker, William; Manjili, Masoud H; Otsuki, Takemi; Singh, Neetu; Al-Mulla, Faha; Al-Temaimi, Rabeah; Amedei, Amedeo; Colacci, Anna Maria; Vaccari, Monica; Mondello, Chiara; Scovassi, A Ivana; Raju, Jayadev; Hamid, Roslida A; Memeo, Lorenzo; Forte, Stefano; Roy, Rabindra; Woodrick, Jordan; Salem, Hosni K; Ryan, Elizabeth P; Brown, Dustin G; Bisson, William H; Lowe, Leroy; Lyerly, H Kim

    2015-06-01

    An increasing number of studies suggest an important role of host immunity as a barrier to tumor formation and progression. Complex mechanisms and multiple pathways are involved in evading innate and adaptive immune responses, with a broad spectrum of chemicals displaying the potential to adversely influence immunosurveillance. The evaluation of the cumulative effects of low-dose exposures from the occupational and natural environment, especially if multiple chemicals target the same gene(s) or pathway(s), is a challenge. We reviewed common environmental chemicals and discussed their potential effects on immunosurveillance. Our overarching objective was to review related signaling pathways influencing immune surveillance such as the pathways involving PI3K/Akt, chemokines, TGF-β, FAK, IGF-1, HIF-1α, IL-6, IL-1α, CTLA-4 and PD-1/PDL-1 could individually or collectively impact immunosurveillance. A number of chemicals that are common in the anthropogenic environment such as fungicides (maneb, fluoxastrobin and pyroclostrobin), herbicides (atrazine), insecticides (pyridaben and azamethiphos), the components of personal care products (triclosan and bisphenol A) and diethylhexylphthalate with pathways critical to tumor immunosurveillance. At this time, these chemicals are not recognized as human carcinogens; however, it is known that they these chemicalscan simultaneously persist in the environment and appear to have some potential interfere with the host immune response, therefore potentially contributing to promotion interacting with of immune evasion mechanisms, and promoting subsequent tumor growth and progression. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  16. Kaempferitrin from Uncaria guianensis (Rubiaceae) and its potential as a chemical marker for the species

    International Nuclear Information System (INIS)

    Valente, Ligia M.M.; Liechocki, Sally; Barboza, Rodolfo S.; Paixao, Djavan da; Bizarri, Carlos H.B.; Almeida, M. Beatriz S.; Benevides, Paulo J.C.; Siani, Antonio C.; Magalhaes, Alvicler

    2009-01-01

    Uncaria tomentosa (Willd.) DC. and U. guianensis (Aubl.) Gmel., known as cat's claw, are large woody vines native to the Amazonian and Central American rain forests. The species contain, in different proportions, indole and oxindole alkaloids, triterpenoid glycosides, sterols and proanthocyanidins. U. tomentosa can be chemically identified by its oxindole alkaloid profile and content, whereas U. guianensis has no satisfactorily established chemical markers. This work describes, for the first time, the isolation of kaempferol-3,7-O-(a)-dirhamnoside (kaempferitrin) in Uncaria species. Screening for this compound in leaves, stems or bark of both species through TLC and HPLC-DAD-MS showed the presence of kaempferitrin only in the leaves and stems of U. guianensis, at a ratio almost thirty six times greater in the leaves than in the stems. These results reveal the selectivity of U. guianensis to produce this bioactive flavonoid glycoside, and suggest this compound as a potential chemical marker for the species.(author)

  17. Computational Methods to Assess the Production Potential of Bio-Based Chemicals.

    Science.gov (United States)

    Campodonico, Miguel A; Sukumara, Sumesh; Feist, Adam M; Herrgård, Markus J

    2018-01-01

    Elevated costs and long implementation times of bio-based processes for producing chemicals represent a bottleneck for moving to a bio-based economy. A prospective analysis able to elucidate economically and technically feasible product targets at early research phases is mandatory. Computational tools can be implemented to explore the biological and technical spectrum of feasibility, while constraining the operational space for desired chemicals. In this chapter, two different computational tools for assessing potential for bio-based production of chemicals from different perspectives are described in detail. The first tool is GEM-Path: an algorithm to compute all structurally possible pathways from one target molecule to the host metabolome. The second tool is a framework for Modeling Sustainable Industrial Chemicals production (MuSIC), which integrates modeling approaches for cellular metabolism, bioreactor design, upstream/downstream processes, and economic impact assessment. Integrating GEM-Path and MuSIC will play a vital role in supporting early phases of research efforts and guide the policy makers with decisions, as we progress toward planning a sustainable chemical industry.

  18. New approach to predict photoallergic potentials of chemicals based on murine local lymph node assay.

    Science.gov (United States)

    Maeda, Yosuke; Hirosaki, Haruka; Yamanaka, Hidenori; Takeyoshi, Masahiro

    2018-05-23

    Photoallergic dermatitis, caused by pharmaceuticals and other consumer products, is a very important issue in human health. However, S10 guidelines of the International Conference on Harmonization do not recommend the existing prediction methods for photoallergy because of their low predictability in human cases. We applied local lymph node assay (LLNA), a reliable, quantitative skin sensitization prediction test, to develop a new photoallergy prediction method. This method involves a three-step approach: (1) ultraviolet (UV) absorption analysis; (2) determination of no observed adverse effect level for skin phototoxicity based on LLNA; and (3) photoallergy evaluation based on LLNA. Photoallergic potential of chemicals was evaluated by comparing lymph node cell proliferation among groups treated with chemicals with minimal effect levels of skin sensitization and skin phototoxicity under UV irradiation (UV+) or non-UV irradiation (UV-). A case showing significant difference (P < .05) in lymph node cell proliferation rates between UV- and UV+ groups was considered positive for photoallergic reaction. After testing 13 chemicals, seven human photoallergens tested positive and the other six, with no evidence of causing photoallergic dermatitis or UV absorption, tested negative. Among these chemicals, both doxycycline hydrochloride and minocycline hydrochloride were tetracycline antibiotics with different photoallergic properties, and the new method clearly distinguished between the photoallergic properties of these chemicals. These findings suggested high predictability of our method; therefore, it is promising and effective in predicting human photoallergens. Copyright © 2018 John Wiley & Sons, Ltd.

  19. Sedimentation stacking diagram of binary colloidal mixtures and bulk phases in the plane of chemical potentials

    International Nuclear Information System (INIS)

    Heras, Daniel de las; Schmidt, Matthias

    2015-01-01

    We give a full account of a recently proposed theory that explicitly relates the bulk phase diagram of a binary colloidal mixture to its phase stacking phenomenology under gravity (de las Heras and Schmidt 2013 Soft Matter 9 8636). As we demonstrate, the full set of possible phase stacking sequences in sedimentation-diffusion equilibrium originates from straight lines (sedimentation paths) in the chemical potential representation of the bulk phase diagram. From the analysis of various standard topologies of bulk phase diagrams, we conclude that the corresponding sedimentation stacking diagrams can be very rich, even more so when finite sample height is taken into account. We apply the theory to obtain the stacking diagram of a mixture of nonadsorbing polymers and colloids. We also present a catalog of generic phase diagrams in the plane of chemical potentials in order to facilitate the practical application of our concept, which also generalizes to multi-component mixtures. (paper)

  20. Chemical Compounds Toxic to Invertebrates Isolated from Marine Cyanobacteria of Potential Relevance to the Agricultural Industry

    Science.gov (United States)

    Essack, Magbubah; Alzubaidy, Hanin S.; Bajic, Vladimir B.; Archer, John A. C.

    2014-01-01

    In spite of advances in invertebrate pest management, the agricultural industry is suffering from impeded pest control exacerbated by global climate changes that have altered rain patterns to favour opportunistic breeding. Thus, novel naturally derived chemical compounds toxic to both terrestrial and aquatic invertebrates are of interest, as potential pesticides. In this regard, marine cyanobacterium-derived metabolites that are toxic to both terrestrial and aquatic invertebrates continue to be a promising, but neglected, source of potential pesticides. A PubMed query combined with hand-curation of the information from retrieved articles allowed for the identification of 36 cyanobacteria-derived chemical compounds experimentally confirmed as being toxic to invertebrates. These compounds are discussed in this review. PMID:25356733

  1. Chemical Compounds Toxic to Invertebrates Isolated from Marine Cyanobacteria of Potential Relevance to the Agricultural Industry

    KAUST Repository

    Essack, Magbubah

    2014-10-29

    In spite of advances in invertebrate pest management, the agricultural industry is suffering from impeded pest control exacerbated by global climate changes that have altered rain patterns to favour opportunistic breeding. Thus, novel naturally derived chemical compounds toxic to both terrestrial and aquatic invertebrates are of interest, as potential pesticides. In this regard, marine cyanobacterium-derived metabolites that are toxic to both terrestrial and aquatic invertebrates continue to be a promising, but neglected, source of potential pesticides. A PubMed query combined with hand-curation of the information from retrieved articles allowed for the identification of 36 cyanobacteria-derived chemical compounds experimentally confirmed as being toxic to invertebrates. These compounds are discussed in this review.

  2. Pion properties at finite isospin chemical potential with isospin symmetry breaking

    Science.gov (United States)

    Wu, Zuqing; Ping, Jialun; Zong, Hongshi

    2017-12-01

    Pion properties at finite temperature, finite isospin and baryon chemical potentials are investigated within the SU(2) NJL model. In the mean field approximation for quarks and random phase approximation fpr mesons, we calculate the pion mass, the decay constant and the phase diagram with different quark masses for the u quark and d quark, related to QCD corrections, for the first time. Our results show an asymmetry between μI 0 in the phase diagram, and different values for the charged pion mass (or decay constant) and neutral pion mass (or decay constant) at finite temperature and finite isospin chemical potential. This is caused by the effect of isospin symmetry breaking, which is from different quark masses. Supported by National Natural Science Foundation of China (11175088, 11475085, 11535005, 11690030) and the Fundamental Research Funds for the Central Universities (020414380074)

  3. Chemical potential of quasi-equilibrium magnon gas driven by pure spin current.

    Science.gov (United States)

    Demidov, V E; Urazhdin, S; Divinskiy, B; Bessonov, V D; Rinkevich, A B; Ustinov, V V; Demokritov, S O

    2017-11-17

    Pure spin currents provide the possibility to control the magnetization state of conducting and insulating magnetic materials. They allow one to increase or reduce the density of magnons, and achieve coherent dynamic states of magnetization reminiscent of the Bose-Einstein condensation. However, until now there was no direct evidence that the state of the magnon gas subjected to spin current can be treated thermodynamically. Here, we show experimentally that the spin current generated by the spin-Hall effect drives the magnon gas into a quasi-equilibrium state that can be described by the Bose-Einstein statistics. The magnon population function is characterized either by an increased effective chemical potential or by a reduced effective temperature, depending on the spin current polarization. In the former case, the chemical potential can closely approach, at large driving currents, the lowest-energy magnon state, indicating the possibility of spin current-driven Bose-Einstein condensation.

  4. Chemical Compounds Toxic to Invertebrates Isolated from Marine Cyanobacteria of Potential Relevance to the Agricultural Industry

    KAUST Repository

    Essack, Magbubah; Alzubaidy, Hanin S.; Bajic, Vladimir B.; Archer, John A.C.

    2014-01-01

    In spite of advances in invertebrate pest management, the agricultural industry is suffering from impeded pest control exacerbated by global climate changes that have altered rain patterns to favour opportunistic breeding. Thus, novel naturally derived chemical compounds toxic to both terrestrial and aquatic invertebrates are of interest, as potential pesticides. In this regard, marine cyanobacterium-derived metabolites that are toxic to both terrestrial and aquatic invertebrates continue to be a promising, but neglected, source of potential pesticides. A PubMed query combined with hand-curation of the information from retrieved articles allowed for the identification of 36 cyanobacteria-derived chemical compounds experimentally confirmed as being toxic to invertebrates. These compounds are discussed in this review.

  5. Temperature and baryon-chemical-potential-dependent bag pressure for a deconfining phase transition

    International Nuclear Information System (INIS)

    Patra, B.K.; Singh, C.P.

    1996-01-01

    We explore the consequences of a bag model developed by Leonidov et al. for the deconfining phase transition in which the bag pressure is made to depend on the temperature and baryon chemical potential in order to ensure the entropy and baryon number conservation at the phase boundary together with the Gibbs construction for an equilibrium phase transition. We show that the bag pressure thus obtained yields an anomalous increasing behavior with the increasing baryon chemical potential at a fixed temperature which defies a physical interpretation. We demonstrate that the inclusion of the perturbative interactions in the QGP phase removes this difficulty. Further consequences of the modified bag pressure are discussed. copyright 1996 The American Physical Society

  6. Chemical, Bioactive, and Antioxidant Potential of Twenty Wild Culinary Mushroom Species

    OpenAIRE

    Sharma, S. K.; Gautam, N.

    2015-01-01

    The chemical, bioactive, and antioxidant potential of twenty wild culinary mushroom species being consumed by the people of northern Himalayan regions has been evaluated for the first time in the present study. Nutrients analyzed include protein, crude fat, fibres, carbohydrates, and monosaccharides. Besides, preliminary study on the detection of toxic compounds was done on these species. Bioactive compounds evaluated are fatty acids, amino acids, tocopherol content, carotenoids (β-carotene, ...

  7. On the spectrum of the staggered Dirac operator at finite chemical potential

    International Nuclear Information System (INIS)

    Vink, J.C.; Nationaal Inst. voor Kernfysica en Hoge-Energiefysica

    1988-12-01

    The spectrum of the staggered Dirac operator in two-dimensional QEDF is investigated at finite chemical potential. In the quenced model, it is shown that lattice artefacts cause a spurious scattering of eigenvalues. This scattering disappears when lattice distance is taken to zero. In the unquenced model, a new approach is used to show that similar effects are absent. (author). 17 refs.; 6 figs

  8. Relativistic total energy and chemical potential of heavy atoms and positive ions

    International Nuclear Information System (INIS)

    Hill, S.H.; Grout, P.J.; March, N.H.

    1984-01-01

    The relativistic Thomas-Fermi theory, with a finite nucleus, is used to study the variation of the chemical potential μ with atomic number Z and number of electrons N (N <= Z). The difference between the total energy of positive ions and that of the corresponding neutral atom has been obtained. The scaling predictions are confirmed by numerical calculations. The first principles calculation of the relativistic Thomas-Fermi total energy of neutral atoms is also studied. (author)

  9. Nonextensive thermodynamics with finite chemical potentials and protoneutron starss⋆,⋆⋆

    Directory of Open Access Journals (Sweden)

    Megías Eugenio

    2014-01-01

    Full Text Available We derive the nonextensive thermodynamics of an ideal quantum gas composed by bosons and/or fermions with finite chemical potentials. We find agreement with previous works when μ ≤ m, and some inconsistencies are corrected for fermions when μ > m. This formalism is then used to study the thermodynamical properties of hadronic systems based on a Hadron Resonance Gas approach. We apply this result to study the protoneutron star stability under several conditions.

  10. On the thermal phase structure of QCD at vanishing chemical potentials

    CERN Document Server

    Kabana, S

    2011-01-01

    The hypothesis is investigated, that the thermal structure of QCD phases at and near zero chemical potentials is determined by long range coherence, inducing the gauge boson pair condensate. The latter reflects the dynamical nature of gauge boson Bogoliubov transformations at the origin of localization of all color fields inside hadrons at low temperature in contrast to loss of such localization above a unique critical temperature.

  11. Current-current correlation function in presence of chemical potential and external magnetic field

    International Nuclear Information System (INIS)

    Apresyan, E.A.

    2017-01-01

    The (2+1)-dimensional electron system was observed, where relation between the Green functions and conductivity was used. The current-current correlation function Π_μ_ν(B) for the fermion system was calculated in presence of non-quantizing magnetic field B, chemical potential η and gap m. From this function it is possible to obtain the equation for polarization operator calculated without the magnetic field. The result is also applicable for graphene

  12. Directed transport by surface chemical potential gradients for enhancing analyte collection in nanoscale sensors.

    Science.gov (United States)

    Sitt, Amit; Hess, Henry

    2015-05-13

    Nanoscale detectors hold great promise for single molecule detection and the analysis of small volumes of dilute samples. However, the probability of an analyte reaching the nanosensor in a dilute solution is extremely low due to the sensor's small size. Here, we examine the use of a chemical potential gradient along a surface to accelerate analyte capture by nanoscale sensors. Utilizing a simple model for transport induced by surface binding energy gradients, we study the effect of the gradient on the efficiency of collecting nanoparticles and single and double stranded DNA. The results indicate that chemical potential gradients along a surface can lead to an acceleration of analyte capture by several orders of magnitude compared to direct collection from the solution. The improvement in collection is limited to a relatively narrow window of gradient slopes, and its extent strongly depends on the size of the gradient patch. Our model allows the optimization of gradient layouts and sheds light on the fundamental characteristics of chemical potential gradient induced transport.

  13. Chemical structure-based predictive model for methanogenic anaerobic biodegradation potential.

    Science.gov (United States)

    Meylan, William; Boethling, Robert; Aronson, Dallas; Howard, Philip; Tunkel, Jay

    2007-09-01

    Many screening-level models exist for predicting aerobic biodegradation potential from chemical structure, but anaerobic biodegradation generally has been ignored by modelers. We used a fragment contribution approach to develop a model for predicting biodegradation potential under methanogenic anaerobic conditions. The new model has 37 fragments (substructures) and classifies a substance as either fast or slow, relative to the potential to be biodegraded in the "serum bottle" anaerobic biodegradation screening test (Organization for Economic Cooperation and Development Guideline 311). The model correctly classified 90, 77, and 91% of the chemicals in the training set (n = 169) and two independent validation sets (n = 35 and 23), respectively. Accuracy of predictions of fast and slow degradation was equal for training-set chemicals, but fast-degradation predictions were less accurate than slow-degradation predictions for the validation sets. Analysis of the signs of the fragment coefficients for this and the other (aerobic) Biowin models suggests that in the context of simple group contribution models, the majority of positive and negative structural influences on ultimate degradation are the same for aerobic and methanogenic anaerobic biodegradation.

  14. Chemical Potential Tuning and Enhancement of Thermoelectric Properties in Indium Selenides.

    Science.gov (United States)

    Rhyee, Jong-Soo; Kim, Jin Hee

    2015-03-20

    Researchers have long been searching for the materials to enhance thermoelectric performance in terms of nano scale approach in order to realize phonon-glass-electron-crystal and quantum confinement effects. Peierls distortion can be a pathway to enhance thermoelectric figure-of-merit ZT by employing natural nano-wire-like electronic and thermal transport. The phonon-softening known as Kohn anomaly, and Peierls lattice distortion decrease phonon energy and increase phonon scattering, respectively, and, as a result, they lower thermal conductivity. The quasi-one-dimensional electrical transport from anisotropic band structure ensures high Seebeck coefficient in Indium Selenide. The routes for high ZT materials development of In₄Se₃ - δ are discussed from quasi-one-dimensional property and electronic band structure calculation to materials synthesis, crystal growth, and their thermoelectric properties investigations. The thermoelectric properties of In₄Se₃ - δ can be enhanced by electron doping, as suggested from the Boltzmann transport calculation. Regarding the enhancement of chemical potential, the chlorine doped In₄Se₃ - δ Cl 0.03 compound exhibits high ZT over a wide temperature range and shows state-of-the-art thermoelectric performance of ZT = 1.53 at 450 °C as an n -type material. It was proven that multiple elements doping can enhance chemical potential further. Here, we discuss the recent progress on the enhancement of thermoelectric properties in Indium Selenides by increasing chemical potential.

  15. Chemical Potential Tuning and Enhancement of Thermoelectric Properties in Indium Selenides

    Directory of Open Access Journals (Sweden)

    Jong-Soo Rhyee

    2015-03-01

    Full Text Available Researchers have long been searching for the materials to enhance thermoelectric performance in terms of nano scale approach in order to realize phonon-glass-electron-crystal and quantum confinement effects. Peierls distortion can be a pathway to enhance thermoelectric figure-of-merit ZT by employing natural nano-wire-like electronic and thermal transport. The phonon-softening known as Kohn anomaly, and Peierls lattice distortion decrease phonon energy and increase phonon scattering, respectively, and, as a result, they lower thermal conductivity. The quasi-one-dimensional electrical transport from anisotropic band structure ensures high Seebeck coefficient in Indium Selenide. The routes for high ZT materials development of In4Se3−δ are discussed from quasi-one-dimensional property and electronic band structure calculation to materials synthesis, crystal growth, and their thermoelectric properties investigations. The thermoelectric properties of In4Se3−δ can be enhanced by electron doping, as suggested from the Boltzmann transport calculation. Regarding the enhancement of chemical potential, the chlorine doped In4Se3−δCl0.03 compound exhibits high ZT over a wide temperature range and shows state-of-the-art thermoelectric performance of ZT = 1.53 at 450 °C as an n-type material. It was proven that multiple elements doping can enhance chemical potential further. Here, we discuss the recent progress on the enhancement of thermoelectric properties in Indium Selenides by increasing chemical potential.

  16. Potential exposure to endocrine disrupting chemicals and selected adverse pregnancy outcomes

    DEFF Research Database (Denmark)

    Bengtsson, Jessica; Thygesen, Pernille Søgaard; Kaerlev, Linda

    2017-01-01

    potential occupational exposure to endocrine disrupting chemicals (EDC) of the mother during pregnancy is associated with preterm birth and low birth weight. Methods: Pregnant women referred to an Occupational Health Clinic (OHC) in two Danish regions (Copenhagen or Aarhus) between 1984 and 2010, suspected...... on the suspicion of other exposures than EDC (n = 620), and to a sample of births by all occupationally active women in the same geographical regions (n = 346,544), including 1,077 births of the referred women’s non-referred pregnancies. Results: No indications of reduced birth weight or increased risk of preterm...... birth were found among women potentially exposed to EDC. Women potentially exposed to EDC had children with a higher birth weight compared to the sample of occupationally active women but not compared to other women referred to an OHC. Conclusions: Potential maternal exposure to EDC at Danish workplaces...

  17. Neutron transport assembly calculation with non-zero net current boundary condition

    International Nuclear Information System (INIS)

    Jo, Chang Keun

    1993-02-01

    Fuel assembly calculation for the homogenized group constants is one of the most important parts in the reactor core analysis. The homogenized group constants of one a quarter assembly are usually generated for the nodal calculation of the reactor core. In the current nodal calculation, one or a quarter of the fuel assembly corresponds to a unit node. The homogenized group constant calculation for a fuel assembly proceeds through cell spectrum calculations, group condensation and cell homogenization calculations, two dimensional fuel assembly calculation, and then depletion calculations of fuel rods. To obtain the assembly wise homogenized group constants, the two dimensional transport calculation is usually performed. Most codes for the assembly wise homogenized group constants employ a zero net current boundary condition. CASMO-3 is such a code that is in wide use. The zero net current boundary condition is plausible and valid in an infinite reactor composed of the same kind of assemblies. However, the reactor is finite and the core is constructed by different kinds of assemblies. Hence, the assumption of the zero net current boundary condition is not valid in the actual reactor. The objective of this study is to develop a homogenization methodology that can treat any actual boundary condition, i.e. non-zero net current boundary condition. In order to treat the non-zero net current boundary condition, we modify CASMO-3. For the two-dimensional treatment in CASMO-3, a multigroup integral transport routine based on the method of transmission probability is used. The code performs assembly calculation with zero net current boundary condition. CASMO-3 is modified to consider the inhomogeneous source at the assembly boundary surface due to the non-zero net current. The modified version of CASMO-3 is called CASMO-3M. CASMO-3M is applied to several benchmark problems. In order to obtain the inhomogeneous source, the global calculation is performed. The local calculation

  18. Properties of baryonic, electric and strangeness chemical potentials and some of their consequences in relativistic heavy ion collisions

    Energy Technology Data Exchange (ETDEWEB)

    Mekjian, Aram Z. [Rutgers University, Department of Physics and Astronomy, Piscataway, NJ 08854 (United States) and California Institute of Technology, Kellogg Radiation Laboratory 106-38, Pasadena, CA 91125 (United States)]. E-mail: mekjian@physics.rutgers.edu

    2007-07-19

    Analytic expressions are given for the baryonic, electric and strangeness chemical potentials which explicitly show the importance of various terms. Simple scaling relations connecting these chemical potentials are found. Applications to particle ratios and to fluctuations and related thermal properties such as the isothermal compressibility {kappa}{sub T} are illustrated. A possible divergence of {kappa}{sub T} is discussed.

  19. Potential Challenges Faced by the U.S. Chemicals Industry under a Carbon Policy

    Directory of Open Access Journals (Sweden)

    Andrea Bassi

    2009-09-01

    Full Text Available Chemicals have become the backbone of manufacturing within industrialized economies. Being energy-intensive materials to produce, this sector is threatened by policies aimed at combating and adapting to climate change. This study examines the worst-case scenario for the U.S. chemicals industry when a medium CO2 price policy is employed. After examining possible industry responses, the study goes on to identify and provide a preliminary evaluation of potential opportunities to mitigate these impacts. If climate regulations are applied only in the United States, and no action is taken to invest in advanced low- and no-carbon technologies to mitigate the impacts of rising energy costs, the examination shows that climate policies that put a price on carbon could have substantial impacts on the competiveness of the U.S. chemicals industry over the next two decades. In the long run, there exist technologies that are available to enable the chemicals sector to achieve sufficient efficiency gains to offset and manage the additional energy costs arising from a climate policy.

  20. Phyto chemical and biological studies of certain plants with potential radioprotective activity

    International Nuclear Information System (INIS)

    Sherif, N.H.M.I

    2008-01-01

    One of the promising directions of radiation protection development is the search for natural radioprotective agents.The present work includes: I- Screening of certain edible and medicinal plants growing in Egypt for their radioprotective activities. II- Detailed phyto chemical and biolo-activity studies of the dried leaves of brassaia actinophylla endl. comprising: A-Phyto chemical screening and proximate analysis. B-Investigation of lipoidal matter. C- Isolation, characterization and structure elucidation of phenolic constituents. D- Isolation, characterization and structure elucidation of saponin constituents. E- Evaluation of radioprotective and antitumor activities. I- Evaluation of potential radioprotective activities of certain herbs: In vivo biological screening designed to investigate the radioprotective role of 70% ethanol extract of 11 different herbals was carried out by measuring the lipid peroxide content, as well as the activities of two antioxidant enzymes; viz glutathione, and superoxide dismutase in blood and liver tissues 1 and 7 days after radiation exposure. II : Phyto chemical and biolo-activity studies of the dried leaves of brassaia actinophylla Endl A : preliminary phyto chemical screening, determination and TLC examination of successive extractives. B : Investigation of lipoidal matter. GLC of unsaponifiable matter (USM)

  1. Two observable features of the staggered-flux phase at nonzero doping

    International Nuclear Information System (INIS)

    Hsu, T.C.; Marston, J.B.; Affleck, I.

    1991-01-01

    We investigate whether the staggered-flux phase (SFP) is realized in slightly doped phases of the Cu-O high-T c superconductors. Using a mean-field solution of the t-J model, we calculate the size of circulating currents in the CuO 2 planes. For realistic parameters we find nonzero currents when the doping δ 2-x Sr x CuO 4 samples but additional structure along the (Q x ,0) and (0,Q y ) directions has not been seen. The absence of magnetic fields when δ>0.12 is consistent with the limits set by the muon experiments on superconducting samples

  2. Monte Carlo simulations of the NJL model near the nonzero temperature phase transition

    International Nuclear Information System (INIS)

    Strouthos, Costas; Christofi, Stavros

    2005-01-01

    We present results from numerical simulations of the Nambu-Jona-Lasinio model with an SU(2)xSU(2) chiral symmetry and N c = 4,8, and 16 quark colors at nonzero temperature. We performed the simulations by utilizing the hybrid Monte Carlo and hybrid Molecular Dynamics algorithms. We show that the model undergoes a second order phase transition. The critical exponents measured are consistent with the classical 3d O(4) universality class and hence in accordance with the dimensional reduction scenario. We also show that the Ginzburg region is suppressed by a factor of 1/N c in accordance with previous analytical predictions. (author)

  3. Calculation of nonzero-temperature Casimir forces in the time domain

    International Nuclear Information System (INIS)

    Pan, Kai; Reid, M. T. Homer; McCauley, Alexander P.; Rodriguez, Alejandro W.; White, Jacob K.; Johnson, Steven G.

    2011-01-01

    We show how to compute Casimir forces at nonzero temperatures with time-domain electromagnetic simulations, for example, using a finite-difference time-domain (FDTD) method. Compared to our previous zero-temperature time-domain method, only a small modification is required, but we explain that some care is required to properly capture the zero-frequency contribution. We validate the method against analytical and numerical frequency-domain calculations, and show a surprising high-temperature disappearance of a nonmonotonic behavior previously demonstrated in a pistonlike geometry.

  4. Neutrino mass models and the implications of a non-zero reactor angle

    International Nuclear Information System (INIS)

    King, S.F.

    2009-01-01

    In this talk we survey some of the recent promising developments in the search for the theory behind neutrino mass and mixing, and indeed all fermion masses and mixing. The talk is organized in terms of a neutrino mass models decision tree according to which the answers to experimental questions provide sign posts to guide through the maze of theoretical models eventually towards a complete theory of flavour and unification. It is also discussed the theoretical implications of the measurement of non-zero reactor angle, as hinted at by recent experimental measurements.

  5. Chemical production from waste carbon monoxide: its potential for energy conservation

    Energy Technology Data Exchange (ETDEWEB)

    Rohrmann, C.A.; Schiefelbein, G.F.; Molton, P.M.; Li, C.T.; Elliott, D.C.; Baker, E.G.

    1977-11-01

    Results of a study of the potential for energy conservation by producing chemicals from by-product or waste carbon monoxide (CO) from industrial sources are summarized. Extensive compilations of both industrial sources and uses for carbon monoxide were developed and included. Reviews of carbon monoxide purification and concentration technology and preliminary economic evaluations of carbon monoxide concentration, pipeline transportation and utilization of CO in the synthesis of ammonia and methanol are included. Preliminary technical and economic feasibility studies were made of producing ammonia and methanol from the by-product CO produced by a typical elemental phosphorus plant. Methanol synthesis appears to be more attractive than ammonia synthesis when using CO feedstock because of reduced water gas shift and carbon dioxide removal requirements. The economic studies indicate that methanol synthesis from CO appears to be competitive with conventional technology when the price of natural gas exceeds $0.82/million Btu, while ammonia synthesis from CO is probably not competitive until the price of natural gas exceeds $1.90/million Btu. It is concluded that there appears to be considerable potential for energy conservation in the chemical industry, by collecting CO rather than flaring it, and using it to make major chemicals such as ammonia and methanol.

  6. In silico prediction of potential chemical reactions mediated by human enzymes.

    Science.gov (United States)

    Yu, Myeong-Sang; Lee, Hyang-Mi; Park, Aaron; Park, Chungoo; Ceong, Hyithaek; Rhee, Ki-Hyeong; Na, Dokyun

    2018-06-13

    Administered drugs are often converted into an ineffective or activated form by enzymes in our body. Conventional in silico prediction approaches focused on therapeutically important enzymes such as CYP450. However, there are more than thousands of different cellular enzymes that potentially convert administered drug into other forms. We developed an in silico model to predict which of human enzymes including metabolic enzymes as well as CYP450 family can catalyze a given chemical compound. The prediction is based on the chemical and physical similarity between known enzyme substrates and a query chemical compound. Our in silico model was developed using multiple linear regression and the model showed high performance (AUC = 0.896) despite of the large number of enzymes. When evaluated on a test dataset, it also showed significantly high performance (AUC = 0.746). Interestingly, evaluation with literature data showed that our model can be used to predict not only enzymatic reactions but also drug conversion and enzyme inhibition. Our model was able to predict enzymatic reactions of a query molecule with a high accuracy. This may foster to discover new metabolic routes and to accelerate the computational development of drug candidates by enabling the prediction of the potential conversion of administered drugs into active or inactive forms.

  7. Possible Long Term Effects of Chemical Warfare Using Visual Evoked Potentials

    Directory of Open Access Journals (Sweden)

    Abbas Riazi

    2014-09-01

    Full Text Available Some studies have already addressed the effects of occupational organic solvent exposure on the visually evoked potentials (VEPs. Visual system is an important target for Sulphur Mustard (SM toxicity. A number of Iranian victims of Sulphur Mustard (SM agent were apprehensive about the delay effect of SM on their vision and a possible delay effect of SM on their visual cortex. This investigation was performed on 34 individuals with a history of chemical exposure and a control group of 15 normal people. The Toennies electro-diagnosis device was used and its signals were saved as the latencies. The mean of N75, N140 and P100 of victims of chemical warfare (VCWs and control group indicated no significant results (P>0.05. The VCWs did not show any visual symptoms and there was no clear deficit in their VEPs.

  8. Chemical potential of molecules contrasted to averaged atomic electronegativities: alarming differences and their theoretical rationalization.

    Science.gov (United States)

    Datta, Dipankar; Shee, Nirmal K; von Szentpály, László

    2013-01-10

    We present the first large-scale empirical examination of the relation of molecular chemical potentials, μ(0)(mol) = -½(I(0) + A(0))(mol), to the geometric mean (GM) of atomic electronegativities, (GM) = (GM), and demonstrate that μ(0)(mol) ≠ -(GM). Out of 210 molecular μ(0)(mol)values considered more than 150 are not even in the range min{μ(0)(at)} (GM). For this equation the root-mean-square of relative errors amounts to SE = 71%. Our results are at strong variance with Sanderson's electronegativity equalization principle and present a challenge to some popular practice in conceptual density functional theory (DFT). The influences of the "external" potential and charge dependent covalent and ionic binding contributions are discussed and provide the theoretical rationalization for the empirical facts. Support is given to the warnings by Hinze, Bader et al., Allen, and Politzer et al. that equating the chemical potential to the negative of electronegativity may lead to misconceptions.

  9. Chemical analyses of wasp-associated streptomyces bacteria reveal a prolific potential for natural products discovery.

    Directory of Open Access Journals (Sweden)

    Michael Poulsen

    2011-02-01

    Full Text Available Identifying new sources for small molecule discovery is necessary to help mitigate the continuous emergence of antibiotic-resistance in pathogenic microbes. Recent studies indicate that one potentially rich source of novel natural products is Actinobacterial symbionts associated with social and solitary Hymenoptera. Here we test this possibility by examining two species of solitary mud dauber wasps, Sceliphron caementarium and Chalybion californicum. We performed enrichment isolations from 33 wasps and obtained more than 200 isolates of Streptomyces Actinobacteria. Chemical analyses of 15 of these isolates identified 11 distinct and structurally diverse secondary metabolites, including a novel polyunsaturated and polyoxygenated macrocyclic lactam, which we name sceliphrolactam. By pairing the 15 Streptomyces strains against a collection of fungi and bacteria, we document their antifungal and antibacterial activity. The prevalence and anti-microbial properties of Actinobacteria associated with these two solitary wasp species suggest the potential role of these Streptomyces as antibiotic-producing symbionts, potentially helping defend their wasp hosts from pathogenic microbes. Finding phylogenetically diverse and chemically prolific Actinobacteria from solitary wasps suggests that insect-associated Actinobacteria can provide a valuable source of novel natural products of pharmaceutical interest.

  10. Homogenization via the strong-permittivity-fluctuation theory with nonzero depolarization volume

    Science.gov (United States)

    Mackay, Tom G.

    2004-08-01

    The depolarization dyadic provides the scattering response of a single inclusion particle embedded within a homogenous background medium. These dyadics play a central role in formalisms used to estimate the effective constitutive parameters of homogenized composite mediums (HCMs). Conventionally, the inclusion particle is taken to be vanishingly small; this allows the pointwise singularity of the dyadic Green function associated with the background medium to be employed as the depolarization dyadic. A more accurate approach is pursued in this communication by taking into account the nonzero spatial extent of inclusion particles. Depolarization dyadics corresponding to inclusion particles of nonzero volume are incorporated within the strong-permittivity-fluctuation theory (SPFT). The linear dimensions of inclusion particles are assumed to be small relative to the electromagnetic wavelength(s) and the SPFT correlation length. The influence of the size of inclusion particles upon SPFT estimates of the HCM constitutive parameters is investigated for anisotropic dielectric HCMs.In particular, the interplay between correlation length and inclusion size is explored.

  11. Generalization of the Child-Langmuir law for nonzero injection velocities in a planar diode

    International Nuclear Information System (INIS)

    Puri, R.R.; Biswas, Debabrata; Kumar, Raghwendra

    2004-01-01

    The Child-Langmuir law relates the voltage applied across a planar diode to the saturation value J CL of current density that can be transmitted through it in case the injection velocity of electrons is zero. The Child-Langmuir current density J CL is, at the same time: (i) the maximum current density that can be transmitted through a planar diode, (ii) the current density below which the flow is steady and unidirectional in the long time limit, and (iii) the average transmitted current density for any value of injected current density above J CL . Existing generalizations of Child-Langmuir law to nonzero velocities of injection are based on the characteristics (i) and (ii) of J CL . This paper generalizes the law to nonzero velocities of injection based on the characteristic (iii) by deriving an analytical expression for the saturation value of current density. The analytical expression for the saturation current density is found to be well supported by numerical computations. A reason behind preferring the saturation property of the Child-Langmuir current density as the basis for its generalization is the importance of that property in numerical simulations of high current diode devices

  12. Nonzero-Sum Stochastic Differential Portfolio Games under a Markovian Regime Switching Model

    Directory of Open Access Journals (Sweden)

    Chaoqun Ma

    2015-01-01

    Full Text Available We consider a nonzero-sum stochastic differential portfolio game problem in a continuous-time Markov regime switching environment when the price dynamics of the risky assets are governed by a Markov-modulated geometric Brownian motion (GBM. The market parameters, including the bank interest rate and the appreciation and volatility rates of the risky assets, switch over time according to a continuous-time Markov chain. We formulate the nonzero-sum stochastic differential portfolio game problem as two utility maximization problems of the sum process between two investors’ terminal wealth. We derive a pair of regime switching Hamilton-Jacobi-Bellman (HJB equations and two systems of coupled HJB equations at different regimes. We obtain explicit optimal portfolio strategies and Feynman-Kac representations of the two value functions. Furthermore, we solve the system of coupled HJB equations explicitly in a special case where there are only two states in the Markov chain. Finally we provide comparative statics and numerical simulation analysis of optimal portfolio strategies and investigate the impact of regime switching on optimal portfolio strategies.

  13. Quantum Quench Dynamics in the Transverse Field Ising Model at Non-zero Temperatures

    Science.gov (United States)

    Abeling, Nils; Kehrein, Stefan

    The recently discovered Dynamical Phase Transition denotes non-analytic behavior in the real time evolution of quantum systems in the thermodynamic limit and has been shown to occur in different systems at zero temperature [Heyl et al., Phys. Rev. Lett. 110, 135704 (2013)]. In this talk we present the extension of the analysis to non-zero temperature by studying a generalized form of the Loschmidt echo, the work distribution function, of a quantum quench in the transverse field Ising model. Although the quantitative behavior at non-zero temperatures still displays features derived from the zero temperature non-analyticities, it is shown that in this model dynamical phase transitions do not exist if T > 0 . This is a consequence of the system being initialized in a thermal state. Moreover, we elucidate how the Tasaki-Crooks-Jarzynski relation can be exploited as a symmetry relation for a global quench or to obtain the change of the equilibrium free energy density. This work was supported through CRC SFB 1073 (Project B03) of the Deutsche Forschungsgemeinschaft (DFG).

  14. Nonzero θ13 and neutrino masses from the modified tri-bi-maximal neutrino mixing matrix

    International Nuclear Information System (INIS)

    Damanik, A.

    2014-01-01

    There are 3 types of neutrino mixing matrices: tri-bi-maximal, bi-maximal and democratic. These 3 types of neutrino mixing matrices predict that the mixing angle θ 13 should be null. Motivated by the recent experimental evidence of nonzero and relatively large θ 13 , we modified the tribimaximal mixing matrix by introducing a simple perturbation matrix into tribimaximal neutrino mixing matrix. In this scenario, we obtained nonzero mixing angle θ 13 =7.9 degrees which is in agreement with the present experimental results. By imposing 2 zeros texture into the obtained neutrino mass matrix from modified tribimaximal mixing matrix, we then have the neutrino mass spectrum in normal hierarchy. Some phenomenological implications are also discussed. It appears that if we use the solar neutrino squared-mass difference to determine the values of neutrino masses, then we cannot have the correct value for the atmospheric squared-mass difference. Conversely, if we use the experimental value of the squared-mass difference to determine the neutrino masses, then we cannot have the correct value for the solar neutrino squared-mass difference

  15. Bayesian evidence for non-zero θ 13 and CP-violation in neutrino oscillations

    Science.gov (United States)

    Bergström, Johannes

    2012-08-01

    We present the Bayesian method for evaluating the evidence for a non-zero value of the leptonic mixing angle θ 13 and CP-violation in neutrino oscillation experiments. This is an application of the well-established method of Bayesian model selection, of which we give a concise and pedagogical overview. When comparing the hypothesis θ 13 = 0 with hypotheses where θ 13 > 0 using global data but excluding the recent reactor measurements, we obtain only a weak preference for a non-zero θ 13, even though the significance is over 3 σ. We then add the reactor measurements one by one and show how the evidence for θ 13 > 0 quickly increases. When including the D ouble C hooz, D aya B ay, and RENO data, the evidence becomes overwhelming with a posterior probability of the hypothesis θ 13 = 0 below 10-11. Owing to the small amount of information on the CP-phase δ, very similar evidences are obtained for the CP-conserving and CP-violating hypotheses. Hence, there is, not unexpectedly, neither evidence for nor against leptonic CP-violation. However, when future experiments aiming to search for CP-violation have started taking data, this question will be of great importance and the method described here can be used as an important complement to standard analyses.

  16. Similarity Laws for the Lines of Ideal Free Energy and Chemical Potential in Supercritical Fluids.

    Science.gov (United States)

    Apfelbaum, E M; Vorob'ev, V S

    2017-09-21

    We have found the curves on the density-temperature plane, along which the values of free energy and chemical potential correspond to ideal gas quantities. At first, we have applied the van der Waals equation to construct them and to derive their equations. Then we have shown that the same lines for real substances (Ar, N 2 , CH 4 , SF 6 , H 2 , H 2 O) and for the model Lennard-Jones system constructed on the basis of the measurements data and calculations are well matched with the derived equations. The validity and deviations from the obtained similarity laws are discussed.

  17. Drag force in strongly coupled, anisotropic plasma at finite chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Somdeb; Haque, Najmul [Theory Division, Saha Institute of Nuclear Physics,1/AF Bidhannagar, Kolkata-700 064 (India)

    2014-12-30

    We employ methods of gauge/string duality to analyze the drag force on a heavy quark moving through a strongly coupled, anisotropic N=4,SU(N) super Yang-Mills plasma in the presence of a finite U(1) chemical potential. We present numerical results valid for any value of the anisotropy parameter and the U(1) charge density and arbitrary direction of the quark velocity with respect to the direction of anisotropy. In the small anisotropy limit we are also able to furnish analytical results.

  18. Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

    Science.gov (United States)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

  19. A study of the potential of plasma processing in the chemical industry

    International Nuclear Information System (INIS)

    Estey, P.N.; Connolly, T.J.

    1984-01-01

    This work describes a systematic approach to determine the potential for plasma processing in the United States chemical industry. A model was developed that describes the physical inputs and outputs from a plasma based processing system. Based on these mass flows and the energy flows to the processor an economic assessment of the plasma processing system is made. This economic assessment which also includes the capital costs of the processor, can be used to determine if the plasma system is competitive with the conventional system

  20. Finite temperature and chemical potential in lattice QCD and its critical point

    International Nuclear Information System (INIS)

    Fodor, Z.

    2002-01-01

    We propose a method to study lattice QCD at finite temperature (T) and chemical potential (μ). We compare the method with direct results and with the Glasgow method by using n f =4 QCD at Im(μ)≠0. We locate the critical endpoint (E) of QCD on the Re(μ)-T plane. We use n f =2+1 dynamical staggered quarks with semi-realistic masses on L t =4 lattices. Our results are based on O(10 3 - 10 4 ) configurations. (orig.)

  1. Kaempferitrin from Uncaria guianensis (Rubiaceae) and its potential as a chemical marker for the species

    Energy Technology Data Exchange (ETDEWEB)

    Valente, Ligia M.M.; Liechocki, Sally; Barboza, Rodolfo S.; Paixao, Djavan da [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Inst. de Quimica], e-mail: valente@iq.ufrj.br; Bizarri, Carlos H.B.; Almeida, M. Beatriz S.; Benevides, Paulo J.C.; Siani, Antonio C. [Fundacao Oswaldo Cruz (FIOCRUZ), Rio de Janeiro, RJ (Brazil). Inst. de Tecnologia em Farmacos; Magalhaes, Alvicler [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Inst. de Quimica

    2009-07-01

    Uncaria tomentosa (Willd.) DC. and U. guianensis (Aubl.) Gmel., known as cat's claw, are large woody vines native to the Amazonian and Central American rain forests. The species contain, in different proportions, indole and oxindole alkaloids, triterpenoid glycosides, sterols and proanthocyanidins. U. tomentosa can be chemically identified by its oxindole alkaloid profile and content, whereas U. guianensis has no satisfactorily established chemical markers. This work describes, for the first time, the isolation of kaempferol-3,7-O-(a)-dirhamnoside (kaempferitrin) in Uncaria species. Screening for this compound in leaves, stems or bark of both species through TLC and HPLC-DAD-MS showed the presence of kaempferitrin only in the leaves and stems of U. guianensis, at a ratio almost thirty six times greater in the leaves than in the stems. These results reveal the selectivity of U. guianensis to produce this bioactive flavonoid glycoside, and suggest this compound as a potential chemical marker for the species.(author)

  2. Organic Redox Species in Aqueous Flow Batteries: Redox Potentials, Chemical Stability and Solubility

    Science.gov (United States)

    Wedege, Kristina; Dražević, Emil; Konya, Denes; Bentien, Anders

    2016-01-01

    Organic molecules are currently investigated as redox species for aqueous low-cost redox flow batteries (RFBs). The envisioned features of using organic redox species are low cost and increased flexibility with respect to tailoring redox potential and solubility from molecular engineering of side groups on the organic redox-active species. In this paper 33, mainly quinone-based, compounds are studied experimentially in terms of pH dependent redox potential, solubility and stability, combined with single cell battery RFB tests on selected redox pairs. Data shows that both the solubility and redox potential are determined by the position of the side groups and only to a small extent by the number of side groups. Additionally, the chemical stability and possible degradation mechanisms leading to capacity loss over time are discussed. The main challenge for the development of all-organic RFBs is to identify a redox pair for the positive side with sufficiently high stability and redox potential that enables battery cell potentials above 1 V. PMID:27966605

  3. Organic Redox Species in Aqueous Flow Batteries: Redox Potentials, Chemical Stability and Solubility

    Science.gov (United States)

    Wedege, Kristina; Dražević, Emil; Konya, Denes; Bentien, Anders

    2016-12-01

    Organic molecules are currently investigated as redox species for aqueous low-cost redox flow batteries (RFBs). The envisioned features of using organic redox species are low cost and increased flexibility with respect to tailoring redox potential and solubility from molecular engineering of side groups on the organic redox-active species. In this paper 33, mainly quinone-based, compounds are studied experimentially in terms of pH dependent redox potential, solubility and stability, combined with single cell battery RFB tests on selected redox pairs. Data shows that both the solubility and redox potential are determined by the position of the side groups and only to a small extent by the number of side groups. Additionally, the chemical stability and possible degradation mechanisms leading to capacity loss over time are discussed. The main challenge for the development of all-organic RFBs is to identify a redox pair for the positive side with sufficiently high stability and redox potential that enables battery cell potentials above 1 V.

  4. Therapeutic Potential of Foldamers: From Chemical Biology Tools To Drug Candidates?

    Science.gov (United States)

    Gopalakrishnan, Ranganath; Frolov, Andrey I; Knerr, Laurent; Drury, William J; Valeur, Eric

    2016-11-10

    Over the past decade, foldamers have progressively emerged as useful architectures to mimic secondary structures of proteins. Peptidic foldamers, consisting of various amino acid based backbones, have been the most studied from a therapeutic perspective, while polyaromatic foldamers have barely evolved from their nascency and remain perplexing for medicinal chemists due to their poor drug-like nature. Despite these limitations, this compound class may still offer opportunities to study challenging targets or provide chemical biology tools. The potential of foldamer drug candidates reaching the clinic is still a stretch. Nevertheless, advances in the field have demonstrated their potential for the discovery of next generation therapeutics. In this perspective, the current knowledge of foldamers is reviewed in a drug discovery context. Recent advances in the early phases of drug discovery including hit finding, target validation, and optimization and molecular modeling are discussed. In addition, challenges and focus areas are debated and gaps highlighted.

  5. Chemical warfare agent and biological toxin-induced pulmonary toxicity: could stem cells provide potential therapies?

    Science.gov (United States)

    Angelini, Daniel J; Dorsey, Russell M; Willis, Kristen L; Hong, Charles; Moyer, Robert A; Oyler, Jonathan; Jensen, Neil S; Salem, Harry

    2013-01-01

    Chemical warfare agents (CWAs) as well as biological toxins present a significant inhalation injury risk to both deployed warfighters and civilian targets of terrorist attacks. Inhalation of many CWAs and biological toxins can induce severe pulmonary toxicity leading to the development of acute lung injury (ALI) as well as acute respiratory distress syndrome (ARDS). The therapeutic options currently used to treat these conditions are very limited and mortality rates remain high. Recent evidence suggests that human stem cells may provide significant therapeutic options for ALI and ARDS in the near future. The threat posed by CWAs and biological toxins for both civilian populations and military personnel is growing, thus understanding the mechanisms of toxicity and potential therapies is critical. This review will outline the pulmonary toxic effects of some of the most common CWAs and biological toxins as well as the potential role of stem cells in treating these types of toxic lung injuries.

  6. Xenognosin methylation is critical in defining the chemical potential gradient that regulates the potential distribution in Striga pathogenesis

    Energy Technology Data Exchange (ETDEWEB)

    Fate, G.D.; Lynn, D.G. [Univ. of Chicago, IL (United States)

    1996-11-20

    Striga asiatica (Scrophulariaceae) is a parasitic plant requiring a host-derived signal, xenognosin, to initiate a cascade of events necessary for the establishment of host contact. By attempting to model the distribution of the xenognosin around the host, the activity of the signal is shown to be strongly dependent on the presence of another component in the host exudate. Surprisingly this component, characterized as 4,6-dimethoxy-2-[(8`Z.11`Z)-8`,11`, -14`-pentadecatriene]resorcinol, is structurally related and shares the same biosynthetic pathway as the xenognosin. This compound is shown to function as an antioxidant and its ability to enhance the activity of the xenognosin is consistent with its ability to extend its lifetime in the exudate. This endogenous antioxidant activity is required to explain the spatial sensing in the establishment of the host-parasite interface and its characterization provides insight into how chemical potential may be regulated within and around plant tissues. 23 refs., 7 figs., 1 tab.

  7. Transient receptor potential channels encode volatile chemicals sensed by rat trigeminal ganglion neurons.

    Directory of Open Access Journals (Sweden)

    Matthias Lübbert

    Full Text Available Primary sensory afferents of the dorsal root and trigeminal ganglia constantly transmit sensory information depicting the individual's physical and chemical environment to higher brain regions. Beyond the typical trigeminal stimuli (e.g. irritants, environmental stimuli comprise a plethora of volatile chemicals with olfactory components (odorants. In spite of a complete loss of their sense of smell, anosmic patients may retain the ability to roughly discriminate between different volatile compounds. While the detailed mechanisms remain elusive, sensory structures belonging to the trigeminal system seem to be responsible for this phenomenon. In order to gain a better understanding of the mechanisms underlying the activation of the trigeminal system by volatile chemicals, we investigated odorant-induced membrane potential changes in cultured rat trigeminal neurons induced by the odorants vanillin, heliotropyl acetone, helional, and geraniol. We observed the dose-dependent depolarization of trigeminal neurons upon application of these substances occurring in a stimulus-specific manner and could show that distinct neuronal populations respond to different odorants. Using specific antagonists, we found evidence that TRPA1, TRPM8, and/or TRPV1 contribute to the activation. In order to further test this hypothesis, we used recombinantly expressed rat and human variants of these channels to investigate whether they are indeed activated by the odorants tested. We additionally found that the odorants dose-dependently inhibit two-pore potassium channels TASK1 and TASK3 heterologously expressed In Xenopus laevis oocytes. We suggest that the capability of various odorants to activate different TRP channels and to inhibit potassium channels causes neuronal depolarization and activation of distinct subpopulations of trigeminal sensory neurons, forming the basis for a specific representation of volatile chemicals in the trigeminal ganglia.

  8. Effect of finite chemical potential on QGP-hadron phase transition in a statistical model of fireball formation

    International Nuclear Information System (INIS)

    Ramanathan, R.; Singh, S.S.; Jha, A.K.; Gupta, K.K.

    2011-01-01

    We study the effect of finite chemical potential for the QGP constituents in the Ramanathan et al. statistical model. While the earlier computations using this model with vanishing chemical potentials indicated a weakly first order phase transition for the system in the vicinity of 170 MeV, the introduction of finite values for the chemical potentials of the constituents makes the transition a smooth roll over of the phases, while allowing fireball formation with radius of a few 'fermi' to take place. This seems to be in conformity with the latest consensus on the nature of the QGP-Hadron phase transition. (author)

  9. The chiral phase transition in two-flavor QCD from imaginary chemical potential

    CERN Document Server

    Bonati, Claudio; D'Elia, Massimo; Philipsen, Owe; Sanfilippo, Francesco

    2014-01-01

    We investigate the order of the finite temperature chiral symmetry restoration transition for QCD with two massless fermions, by using a novel method, based on simulating imaginary values of the quark chemical potential $\\mu=i\\mu_i,\\mu_i\\in\\mathbb{R}$. Our method exploits the fact that, for low enough quark mass $m$ and large enough chemical potential $\\mu_i$, the chiral transition is decidedly first order, then turning into crossover at a critical mass $m_c(\\mu)$. It is thus possible to determine the critical line in the $m - \\mu^2$ plane, which can be safely extrapolated to the chiral limit by taking advantage of the known tricritical indices governing its shape. We test this method with standard staggered fermions and the result of our simulations is that $m_c(\\mu=0)$ is positive, so that the phase transition at zero density is definitely first order in the chiral limit, on our coarse $N_t=4$ lattices with $a\\simeq 0.3\\,\\mathrm{fm}$.

  10. Limitations in Using Chemical Oxidative Potential to Understand Oxidative Stress from Particulate Matter

    Science.gov (United States)

    Chan, A. W. H.; Wang, S.; Wang, X.; Kohl, L.; Chow, C. W.

    2017-12-01

    Particulate matter (PM) in the atmosphere is known to cause adverse cardiorespiratory health effects. It has been suggested that the ability of PM to generate oxidative stress leads to a proinflammatory response. In this work, we study the biological relevance of using a chemical oxidative potential (OP) assay to evaluate proinflammatory response in airway epithelial cells. Here we study the OPs of laboratory secondary organic aerosol (SOA) and metal mixtures, ambient PM from India, ash from the 2016 Alberta wildfires, and diesel exhaust particles. We use SOA derived from naphthalene and from monoterpenes as model systems for SOA. We measure OP using the dithiothreitol (DTT) assay, and cytosolic reactive oxygen species (ROS) production in BEAS-2B cell culture was measured using CellROX assay. We found that both SOA and copper show high OPs individually, but the OP of the combined SOA/copper mixture, which is more atmospherically relevant, was lower than either of the individual OPs. The reduced activity is attributed to chelation between metals and organic compounds using proton nuclear magnetic resonance. There is reasonable association between DTT activity and cellular ROS production within each particle type, but weak association across different particle types, suggesting that particle composition plays an important role in distinguishing between antioxidant consumption and ROS production. Our results highlight that while oxidative potential is a useful metric of PM's ability to generate oxidative stress, the chemical composition and cellular environment should be considered in understanding health impacts of PM.

  11. Chemical constituents and anti-ulcerogenic potential of the scales of Cynara scolymus (artichoke) heads.

    Science.gov (United States)

    Nassar, Mahmoud I; Mohamed, Tahia K; Elshamy, Abdelsamed I; El-Toumy, Sayed A; Abdel Lateef, Azza M; Farrag, Abdel-Razik H

    2013-08-15

    Cynara scolymus L. (Asteraseae) (artichoke) is commonly eaten as a vegetable; its leaves are frequently used in folk medicine in the treatment of hepatitis, hyperlipidaemia, obesity and dyspeptic disorders. The purpose of this study is to determine the chemical composition of the volatile oil and alcoholic extract of artichoke head scales. In addition, the role of the methanol extract as an anti-ulcer agent against ethanol-induced gastric ulcer in rats was evaluated. Six flavonoids and one phenolic acid were obtained from the methanol extract. Also, 37 compounds were identified in the volatile oil, the majority including mono- and sesquiterpenes. The artichoke extracts (200 and 400 mg kg(-1)) significantly (P artichoke induced an increase in gastric mucus production, and a reduction of the depth and severity of mucosal lesions. Artichoke dose-dependently reduced the elevated ethanol gastric malonylaldehyde, and reduced glutathione levels and catalase activity. These results suggest that the head scales of artichoke possess potential anti-ulcer activity. The present paper describes the identification of volatile oil for the first time along with the isolation and identification of the constituents of the methanol extract. Moreover, the high anti-ulcerogenic potential of scales of C. scolymus heads was established here for the first time. © 2013 Society of Chemical Industry.

  12. Chemical compositions and antimicrobial potential of Actinodaphne macrophylla leaves oils from East Kalimantan

    Science.gov (United States)

    Putri, A. S.; Purba, F. F.; Kusuma, I. W.; Kuspradini, H.

    2018-04-01

    Essential oils producing plants comprises about 160-200 species, one of which belongs to Lauraceae family. Actinodaphne macrophylla is a plant of the Lauraceae family and widely spread on Kalimantan island. For humans, essential oils are used in cosmetics industry, food industry, and pharmaceutical industry. This research aimed to analyze the characteristics of essential oil and potential of antimicrobial activity from A. macrophylla leaves oils. Essential oils were obtained by steam distillation method. Antimicrobial activity was assayed using agar diffusion method which compared with two synthetic standards including chlorhexidine and chloramphenicol. Four microorganisms were used in this study were Candida albicans, Staphylococcus aureus, Streptococcus mutans, and Streptococcus sobrinus. The obtained oil was determined for its characteristics including the yield, refractive index, and chemical components. The attained components were analyzed using GC-MS. The results of this study showed that essential oils of A. macrophylla leaves contained 0.1051% of yield, clearless, and refractive index was 1.425. Based on GC-MS analysis result, it showed chemical components including spathulenol, 2-monopalmitin, (+)-sabinene, copaen, camphene, and β-pinene. This plant potentially can inhibit the growth of S. aureus, C. albicans, S. sobrinus, and S. mutans with inhibition zones of 17.22, 20.89, 22.34 and 22.89 mm, respectively.

  13. A QCD chiral critical point at small chemical potential: is it there or not?

    CERN Document Server

    de Forcrand, Philippe; Philipsen, Owe

    2007-01-01

    For a QCD chiral critical point to exist, the parameter region of small quark masses for which the finite temperature transition is first-order must expand when the chemical potential is turned on. This can be tested by a Taylor expansion of the critical surface (m_{u,d},m_s)_c(mu). We present a new method to perform this Taylor expansion numerically, which we first test on an effective model of QCD with static, dense quarks. We then present the results for QCD with 3 degenerate flavors. For a lattice with N_t=4 time-slices, the first-order region shrinks as the chemical potential is turned on. This implies that, for physical quark masses, the analytic crossover which occurs at mu=0 between the hadronic and the plasma regimes remains crossover in the mu-region where a Taylor expansion is reliable, i.e. mu less than or similar to T. We present preliminary results from finer lattices indicating that this situation persists, as does the discrepancy between the curvature of T_c(mu) and the experimentally observed...

  14. Chemical Characterization and Antioxidant Potential of Wild Ganoderma Species from Ghana.

    Science.gov (United States)

    Obodai, Mary; Mensah, Deborah L Narh; Fernandes, Ângela; Kortei, Nii Korley; Dzomeku, Matilda; Teegarden, Matthew; Schwartz, Steven J; Barros, Lillian; Prempeh, Juanita; Takli, Richard K; Ferreira, Isabel C F R

    2017-01-25

    The chemical characterization and antioxidant potential of twelve wild strains of Ganoderma sp. from Ghana, nine (LS1-LS9) of which were found growing wild simultaneously on the same dying Delonix regia tree, were evaluated. Parameters evaluated included the nutritional value, composition in sugars, fatty acids, phenolic and other organic compounds and some vitamins and vitamin precursors. Antioxidant potential was evaluated by investigating reducing power, radical scavenging activity and lipid peroxidation inhibition using five in vitro assays. Protein, carbohydrate, fat, ash and energy contents ranged between 15.7-24.5 g/100 g·dw, 73.31-81.90 g/100 g, 0.48-1.40 g/100 g, 0.68-2.12 g/100 g ash and 396.1-402.02 kcal/100 g, respectively. Fatty acids such as linoleic, oleic and palmitic acids were relatively abundant. Free sugars included rhamnose, fructose, mannitol, sucrose and trehalose. Total tocopherols, organic acids and phenolic compounds' content ranged between 741-3191 µg/100 g, 77-1003 mg/100 g and 7.6-489 µg/100 g, respectively. There were variations in the β-glucans, ergosterol and vitamin D₂ contents. The three major minerals in decreasing order were K > P > S. Ganoderma sp. strain AM1 showed the highest antioxidant activity. This study reveals, for the first time, chemical characteristics of Ganoderma spp. which grew simultaneously on the same tree.

  15. Mortality of workers potentially exposed to organic and inorganic brominated chemicals, DBCP, TRIS, PBB, and DDT

    Energy Technology Data Exchange (ETDEWEB)

    Wong, O; Brocker, W; Davis, H V; Nagle, G S

    1984-02-01

    A historical prospective mortality study was conducted on 3579 white male workers employed between 1935 and 1976 with potential exposures to brominated compounds including 1,2-dibromo-3-chloropropane (DBCP), Tris (2,3-dibromopropyl) phosphate, polybrominated biphenyls (PBB), various organic and inorganic bromides, and DDT. Death certificates were obtained for 541 deaths (94% of all deaths). The mortality experience of the entire cohort and several subcohorts was compared with that of United States white men adjusted for age and calendar time. The comparison statistic was the commonly used standardised mortality ratio (SMR). Historical industrial hygiene data were not available, and the workers were classified by their work areas or departments in order to estimate their potential exposures. Overall mortality for the entire cohort and several subgroups was significantly lower than expected. For the entire cohort, significant mortality deficits were observed in diseases of the circulatory system, non-malignant respiratory disease, and diseases of the digestive system. On the other hand, mortality from diabetes mellitus was significantly raised for the cohort. No significant overall or cause-specific mortality excess was detected among employees potentially exposed to either TRIS or DDT. A significant mortality excess due to diseases of the circulatory system was observed among workers potentially exposed to DBCP. Mortality from testicular cancer was significantly higher than expected among those potentially exposed to other organic bromides. The common potential exposure of those who had died of testicular cancer was methyl bromide. Owing to the lack of accurate historical exposure information and the fact that many workers were potentially exposed to a multitude of chemicals, it is difficult to draw definitive statements on the causations of the observed mortality excesses.

  16. Physico-chemical characteristics and market potential of sawdust charcoal briquette

    Energy Technology Data Exchange (ETDEWEB)

    Akowuah, Joseph O.; Kemausuor, Francis [Kwame Nkrumah Univ. of Science and Technology, Kumasi (Ghana). Dept. of Agricultural Engineering; Mitchual, Stephen J. [Univ. of Education, Winneba, Kumasi (Ghana). Dept. of Design and Technology Education

    2012-11-01

    In the absence of the widespread distribution of modern cooking fuels in developing countries, efforts are being made to utilise biomass residues which abound in most of these countries. This is intended to replace portions of firewood and charcoal and thereby reduce the cutting down of forests for fuel purposes. Briquettes from agro-residues have therefore been promoted as a better replacement to firewood and charcoals for heating, cooking and other industrial applications in both urban and rural communities. This study sought to assess the physico-chemical properties of charcoal briquettes produced in Ghana and also establish demand for and willingness of potential users to substitute charcoal and firewood with a charcoal briquette. A laboratory experiment was conducted to determine the physicochemical characteristics of the briquettes. This was done prior to the distribution of the briquette to potential users to collaborate their views or otherwise on the handling and burning characteristics of the charcoal briquette. A survey was undertaken a week later using questionnaires to access the willingness of the potential users to use the briquettes. Sixty respondents were purposively selected from households and the hospitality industry for the survey. Results of the physico-chemical assessment of the briquettes were as follows: length (75 to 120 mm), moisture content (5.7% dry basis), density (1.1 g/cm{sup 3}), ash content (2.6%), fixed carbon (20.7%), volatile matter (71%) and calorific value (4,820 kcal/kg). Responses from the survey indicated that the briquette is easy to ignite, has a long burning time and has good heat output. Respondents also observed that the briquettes did not give off sparks and had less smoke and ash content as compared to the regular charcoal they often used. Finally, 93% of the respondents indicated their willingness to use the briquettes if the price was comparable to charcoal. (orig.)

  17. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

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

  18. Double beta decay and majorana neutrinos. Right-handed currents or nonzero masses

    International Nuclear Information System (INIS)

    Rosen, S.P.; Perlmutter, A.

    1981-01-01

    This chapter describes some new developments concerning the mechanism for lepton number nonconservation in no-neutrino double beta decay. Explains that lepton number nonconservation in no-neutrino double beta decay comes about either because both left- and right-handed components of a Majorano neutrino are coupled to the electron in the weak leptonic current, or because the neutrino has nonzero mass. Shows that while nuclear ground-state to ground-state transitions arise from right-handed currents and from neutrino mass terms, transitions to low-lying excited states with J /SUP P/ =2 + can arise only from right-handed currents. Emphasizes that the possibilities of detecting small admixtures of right-handed currents, and of setting limits on neutrino masses that are either very small or very large, make double beta decay a most rewarding phenomenon to study

  19. Ergodic Capacity Analysis of Free-Space Optical Links with Nonzero Boresight Pointing Errors

    KAUST Repository

    Ansari, Imran Shafique

    2015-04-01

    A unified capacity analysis of a free-space optical (FSO) link that accounts for nonzero boresight pointing errors and both types of detection techniques (i.e. intensity modulation/ direct detection as well as heterodyne detection) is addressed in this work. More specifically, an exact closed-form expression for the moments of the end-to-end signal-to-noise ratio (SNR) of a single link FSO transmission system is presented in terms of well-known elementary functions. Capitalizing on these new moments expressions, we present approximate and simple closedform results for the ergodic capacity at high and low SNR regimes. All the presented results are verified via computer-based Monte-Carlo simulations.

  20. Maximum run-up behavior of tsunamis under non-zero initial velocity condition

    Directory of Open Access Journals (Sweden)

    Baran AYDIN

    2018-03-01

    Full Text Available The tsunami run-up problem is solved non-linearly under the most general initial conditions, that is, for realistic initial waveforms such as N-waves, as well as standard initial waveforms such as solitary waves, in the presence of initial velocity. An initial-boundary value problem governed by the non-linear shallow-water wave equations is solved analytically utilizing the classical separation of variables technique, which proved to be not only fast but also accurate analytical approach for this type of problems. The results provide important information on maximum tsunami run-up qualitatively. We observed that, although the calculated maximum run-ups increase significantly, going as high as double that of the zero-velocity case, initial waves having non-zero fluid velocity exhibit the same run-up behavior as waves without initial velocity, for all wave types considered in this study.

  1. Parity doubling structure of nucleon at non-zero density in the holographic mean field theory

    Directory of Open Access Journals (Sweden)

    He Bing-Ran

    2014-06-01

    Full Text Available We summarize our recent work in which we develope the holographic mean field approach to study the dense baryonic matter in a bottom-up holographic QCD model including baryons and scalar mesons in addition to vector mesons. We first show that, at zero density, the rate of the chiral invariant mass of nucleon is controlled by the ratio of the infrared boundary values of two baryon fields included in the model. Then, at non-zero density, we find that the chiral condensate decreases with the increasing density indicating the partial restoration of the chiral symmetry. Our result shows that the more amount of the proton mass comes from the chiral symmetry breaking, the faster the effective nucleon mass decrease with density.

  2. Correlation Decay in Fermionic Lattice Systems with Power-Law Interactions at Nonzero Temperature

    Science.gov (United States)

    Hernández-Santana, Senaida; Gogolin, Christian; Cirac, J. Ignacio; Acín, Antonio

    2017-09-01

    We study correlations in fermionic lattice systems with long-range interactions in thermal equilibrium. We prove a bound on the correlation decay between anticommuting operators and generalize a long-range Lieb-Robinson-type bound. Our results show that in these systems of spatial dimension D with, not necessarily translation invariant, two-site interactions decaying algebraically with the distance with an exponent α ≥2 D , correlations between such operators decay at least algebraically to 0 with an exponent arbitrarily close to α at any nonzero temperature. Our bound is asymptotically tight, which we demonstrate by a high temperature expansion and by numerically analyzing density-density correlations in the one-dimensional quadratic (free, exactly solvable) Kitaev chain with long-range pairing.

  3. Interferometry with particles of non-zero rest mass: topological experiments

    International Nuclear Information System (INIS)

    Opat, G.I.

    1994-01-01

    Interferometry as a space-time process is described, together with its topology. Starting from this viewpoint, a convenient unified formalism for the phase shifts which arise in particle interferometry is developed. This formalism is based on a covariant form of Hamilton's action principle and Lagrange's equations of motion. It will be shown that this Lorentz invariant formalism yields a simple perturbation theoretic expression for the general phase shift that arises in matter-wave interferometry. The Lagrangian formalism is compared with the more usual formalism based on the wave propagation vector and frequency. The resulting formalism will be used to analyse the Sagnac effect, gravitational field measurements, and several Aharonov-Bohm-like topological phase shifts. Several topological interferometric experiments using particles of non-zero rest mass are discussed. These experiments involve the use of electrons, neutrons and neutral atoms. Neutron experiments will be emphasised. 45 refs., 15 figs

  4. Vector tomography for reconstructing electric fields with non-zero divergence in bounded domains

    Science.gov (United States)

    Koulouri, Alexandra; Brookes, Mike; Rimpiläinen, Ville

    2017-01-01

    In vector tomography (VT), the aim is to reconstruct an unknown multi-dimensional vector field using line integral data. In the case of a 2-dimensional VT, two types of line integral data are usually required. These data correspond to integration of the parallel and perpendicular projection of the vector field along the integration lines and are called the longitudinal and transverse measurements, respectively. In most cases, however, the transverse measurements cannot be physically acquired. Therefore, the VT methods are typically used to reconstruct divergence-free (or source-free) velocity and flow fields that can be reconstructed solely from the longitudinal measurements. In this paper, we show how vector fields with non-zero divergence in a bounded domain can also be reconstructed from the longitudinal measurements without the need of explicitly evaluating the transverse measurements. To the best of our knowledge, VT has not previously been used for this purpose. In particular, we study low-frequency, time-harmonic electric fields generated by dipole sources in convex bounded domains which arise, for example, in electroencephalography (EEG) source imaging. We explain in detail the theoretical background, the derivation of the electric field inverse problem and the numerical approximation of the line integrals. We show that fields with non-zero divergence can be reconstructed from the longitudinal measurements with the help of two sparsity constraints that are constructed from the transverse measurements and the vector Laplace operator. As a comparison to EEG source imaging, we note that VT does not require mathematical modeling of the sources. By numerical simulations, we show that the pattern of the electric field can be correctly estimated using VT and the location of the source activity can be determined accurately from the reconstructed magnitudes of the field.

  5. Dual lattice representations for O(N and CP(N−1 models with a chemical potential

    Directory of Open Access Journals (Sweden)

    Falk Bruckmann

    2015-10-01

    Full Text Available We derive dual representations for O(N and CP(N−1 models on the lattice. In terms of the dual variables the partition sums have only real and positive contributions also at finite chemical potential. Thus the complex action problem of the conventional formulation is overcome and using the dual variables Monte Carlo simulations are possible at arbitrary chemical potential.

  6. Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

    Science.gov (United States)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

  7. Top Value Added Chemicals from Biomass: Volume I -- Results of Screening for Potential Candidates from Sugars and Synthesis Gas

    Energy Technology Data Exchange (ETDEWEB)

    Werpy, T.; Petersen, G.

    2004-08-01

    This report identifies twelve building block chemicals that can be produced from sugars via biological or chemical conversions. The twelve building blocks can be subsequently converted to a number of high-value bio-based chemicals or materials. Building block chemicals, as considered for this analysis, are molecules with multiple functional groups that possess the potential to be transformed into new families of useful molecules. The twelve sugar-based building blocks are 1,4-diacids (succinic, fumaric and malic), 2,5-furan dicarboxylic acid, 3-hydroxy propionic acid, aspartic acid, glucaric acid, glutamic acid, itaconic acid, levulinic acid, 3-hydroxybutyrolactone, glycerol, sorbitol, and xylitol/arabinitol.

  8. Top Value Added Chemicals from Biomass - Volume I, Results of Screening for Potential Candidates from Sugars and Synthesis Gas

    Energy Technology Data Exchange (ETDEWEB)

    None

    2004-08-01

    This report identifies twelve building block chemicals that can be produced from sugars via biological or chemical conversions. The twelve building blocks can be subsequently converted to a number of high-value bio-based chemicals or materials. Building block chemicals, as considered for this analysis, are molecules with multiple functional groups that possess the potential to be transformed into new families of useful molecules. The twelve sugar-based building blocks are 1,4-diacids (succinic, fumaric and malic), 2,5-furan dicarboxylic acid, 3-hydroxy propionic acid, aspartic acid, glucaric acid, glutamic acid, itaconic acid, levulinic acid, 3-hydroxybutyrolactone, glycerol, sorbitol, and xylitol/arabinitol.

  9. A comparison of chemical mechanisms using tagged ozone production potential (TOPP analysis

    Directory of Open Access Journals (Sweden)

    J. Coates

    2015-08-01

    Full Text Available Ground-level ozone is a secondary pollutant produced photochemically from reactions of NOx with peroxy radicals produced during volatile organic compound (VOC degradation. Chemical transport models use simplified representations of this complex gas-phase chemistry to predict O3 levels and inform emission control strategies. Accurate representation of O3 production chemistry is vital for effective prediction. In this study, VOC degradation chemistry in simplified mechanisms is compared to that in the near-explicit Master Chemical Mechanism (MCM using a box model and by "tagging" all organic degradation products over multi-day runs, thus calculating the tagged ozone production potential (TOPP for a selection of VOCs representative of urban air masses. Simplified mechanisms that aggregate VOC degradation products instead of aggregating emitted VOCs produce comparable amounts of O3 from VOC degradation to the MCM. First-day TOPP values are similar across mechanisms for most VOCs, with larger discrepancies arising over the course of the model run. Aromatic and unsaturated aliphatic VOCs have the largest inter-mechanism differences on the first day, while alkanes show largest differences on the second day. Simplified mechanisms break VOCs down into smaller-sized degradation products on the first day faster than the MCM, impacting the total amount of O3 produced on subsequent days due to secondary chemistry.

  10. Can phylogeny predict chemical diversity and potential medicinal activity of plants? A case study of amaryllidaceae

    Directory of Open Access Journals (Sweden)

    Rønsted Nina

    2012-09-01

    Full Text Available Abstract Background During evolution, plants and other organisms have developed a diversity of chemical defences, leading to the evolution of various groups of specialized metabolites selected for their endogenous biological function. A correlation between phylogeny and biosynthetic pathways could offer a predictive approach enabling more efficient selection of plants for the development of traditional medicine and lead discovery. However, this relationship has rarely been rigorously tested and the potential predictive power is consequently unknown. Results We produced a phylogenetic hypothesis for the medicinally important plant subfamily Amaryllidoideae (Amaryllidaceae based on parsimony and Bayesian analysis of nuclear, plastid, and mitochondrial DNA sequences of over 100 species. We tested if alkaloid diversity and activity in bioassays related to the central nervous system are significantly correlated with phylogeny and found evidence for a significant phylogenetic signal in these traits, although the effect is not strong. Conclusions Several genera are non-monophyletic emphasizing the importance of using phylogeny for interpretation of character distribution. Alkaloid diversity and in vitro inhibition of acetylcholinesterase (AChE and binding to the serotonin reuptake transporter (SERT are significantly correlated with phylogeny. This has implications for the use of phylogenies to interpret chemical evolution and biosynthetic pathways, to select candidate taxa for lead discovery, and to make recommendations for policies regarding traditional use and conservation priorities.

  11. Evolutionary potential of root chemical defense: genetic correlations with shoot chemistry and plant growth.

    Science.gov (United States)

    Parker, J D; Salminen, J-P; Agrawal, Anurag A

    2012-08-01

    Root herbivores can affect plant fitness, and roots often contain the same secondary metabolites that act as defenses in shoots, but the ecology and evolution of root chemical defense have been little investigated. Here, we investigated genetic variance, heritability, and correlations among defensive phenolic compounds in shoot vs. root tissues of common evening primrose, Oenothera biennis. Across 20 genotypes, there were roughly similar concentrations of total phenolics in shoots vs. roots, but the allocation of particular phenolics to shoots vs. roots varied along a continuum of genotype growth rate. Slow-growing genotypes allocated 2-fold more of the potential pro-oxidant oenothein B to shoots than roots, whereas fast-growing genotypes had roughly equivalent above and belowground concentrations. Phenolic concentrations in both roots and shoots were strongly heritable, with mostly positive patterns of genetic covariation. Nonetheless, there was genotype-specific variation in the presence/absence of two major ellagitannins (oenothein A and its precursor oenothein B), indicating two different chemotypes based on alterations in this chemical pathway. Overall, the presence of strong genetic variation in root defenses suggests ample scope for the evolution of these compounds as defenses against root herbivores.

  12. Phenolic profiles of nectar and honey of Quillaja saponaria Mol. (Quillajaceae as potential chemical markers

    Directory of Open Access Journals (Sweden)

    Gloria Montenegro

    2013-01-01

    Full Text Available Quillaja saponaria Mol. (Quillajaceae is one of the most important melliferous species in Chile, mainly as a source of monofloral honey. Honey made by A. mellifera presents biological activity against pathogens and antioxidant capacity associated with the presence of phenolic compounds deriving from the nectar, as a result of bee honey foraging. The aim of this study was to identify and quantify the phenolic compounds from the floral nectar of Q. saponaria and the honey made in apiaries in the central zone, and compare the composition of the chromatographic profiles of nectar and honey to known phenolic compounds. The results obtained by HPLC-DAD (high-performance liquid chromatography with diode-array detection showed a similar profile of phenolic compounds, in which gallic acid, myricetin, rutin, quercetin and naringenin were identified. The phenolic compounds detected could be used as a reference for future studies for determining potential chemical markers of this honey, complementing the present identification of honeys by determining their botanical origin. The identification of bioindicators of the floral origins for honey of this species could provide added value to honey commercialization by certifying the botanical origin of their chemical features and biological attributes.

  13. Chemical, Bioactive, and Antioxidant Potential of Twenty Wild Culinary Mushroom Species

    Science.gov (United States)

    Sharma, S. K.; Gautam, N.

    2015-01-01

    The chemical, bioactive, and antioxidant potential of twenty wild culinary mushroom species being consumed by the people of northern Himalayan regions has been evaluated for the first time in the present study. Nutrients analyzed include protein, crude fat, fibres, carbohydrates, and monosaccharides. Besides, preliminary study on the detection of toxic compounds was done on these species. Bioactive compounds evaluated are fatty acids, amino acids, tocopherol content, carotenoids (β-carotene, lycopene), flavonoids, ascorbic acid, and anthocyanidins. Fruitbodies extract of all the species was tested for different types of antioxidant assays. Although differences were observed in the net values of individual species all the species were found to be rich in protein, and carbohydrates and low in fat. Glucose was found to be the major monosaccharide. Predominance of UFA (65–70%) over SFA (30–35%) was observed in all the species with considerable amounts of other bioactive compounds. All the species showed higher effectiveness for antioxidant capacities. PMID:26199938

  14. Chemical, Bioactive, and Antioxidant Potential of Twenty Wild Culinary Mushroom Species

    Directory of Open Access Journals (Sweden)

    S. K. Sharma

    2015-01-01

    Full Text Available The chemical, bioactive, and antioxidant potential of twenty wild culinary mushroom species being consumed by the people of northern Himalayan regions has been evaluated for the first time in the present study. Nutrients analyzed include protein, crude fat, fibres, carbohydrates, and monosaccharides. Besides, preliminary study on the detection of toxic compounds was done on these species. Bioactive compounds evaluated are fatty acids, amino acids, tocopherol content, carotenoids (β-carotene, lycopene, flavonoids, ascorbic acid, and anthocyanidins. Fruitbodies extract of all the species was tested for different types of antioxidant assays. Although differences were observed in the net values of individual species all the species were found to be rich in protein, and carbohydrates and low in fat. Glucose was found to be the major monosaccharide. Predominance of UFA (65–70% over SFA (30–35% was observed in all the species with considerable amounts of other bioactive compounds. All the species showed higher effectiveness for antioxidant capacities.

  15. Chemical, Bioactive, and Antioxidant Potential of Twenty Wild Culinary Mushroom Species.

    Science.gov (United States)

    Sharma, S K; Gautam, N

    2015-01-01

    The chemical, bioactive, and antioxidant potential of twenty wild culinary mushroom species being consumed by the people of northern Himalayan regions has been evaluated for the first time in the present study. Nutrients analyzed include protein, crude fat, fibres, carbohydrates, and monosaccharides. Besides, preliminary study on the detection of toxic compounds was done on these species. Bioactive compounds evaluated are fatty acids, amino acids, tocopherol content, carotenoids (β-carotene, lycopene), flavonoids, ascorbic acid, and anthocyanidins. Fruitbodies extract of all the species was tested for different types of antioxidant assays. Although differences were observed in the net values of individual species all the species were found to be rich in protein, and carbohydrates and low in fat. Glucose was found to be the major monosaccharide. Predominance of UFA (65-70%) over SFA (30-35%) was observed in all the species with considerable amounts of other bioactive compounds. All the species showed higher effectiveness for antioxidant capacities.

  16. Potential applications of carbon dioxide in chemical industry; Moegliche Nutzungen von Kohlendioxid in der chemischen Industrie

    Energy Technology Data Exchange (ETDEWEB)

    Behr, Arno; Neuberg, Stefan [Technische Univ. Dortmund (Germany)

    2009-10-15

    Up to now, the use of carbon dioxide as a renewable C. carbon source plays in the current public debate on CCS technology only a minor role. Though, the chemical utilization of the generally unreactive classified molecule provides same very interesting synthesis routes, which take place without toxic starting materials like phosgene. In this review a number of syntheses using CO{sub 2}, which are currently in development, will be briefly presented. Although most of them have only been investigated on laboratory or miniplant scale and require further development, they demonstrate the high potential of carbon dioxide in industrial syntheses far beyond the traditional applications such as urea or salicylic acid syntheses. Concepts for the synthesis of formic acid and a {delta}-lactone, as well as developments in photosynthesis will be presented. A crucial role in nearly all these conversions plays the catalytic activation of carbon dioxide. (orig.)

  17. Can phylogeny predict chemical diversity and potential medicinal activity of plants? A case study of Amaryllidaceae

    DEFF Research Database (Denmark)

    Rønsted, Nina; Symonds, Matthew R. E.; Birkholm, Trine

    2012-01-01

    a predictive approach enabling more efficient selection of plants for the development of traditional medicine and lead discovery. However, this relationship has rarely been rigorously tested and the potential predictive power is consequently unknown. Results: We produced a phylogenetic hypothesis......Background: During evolution, plants and other organisms have developed a diversity of chemical defences, leading to the evolution of various groups of specialized metabolites selected for their endogenous biological function. A correlation between phylogeny and biosynthetic pathways could offer...... for the medicinally important plant subfamily Amaryllidoideae (Amaryllidaceae) based on parsimony and Bayesian analysis of nuclear, plastid, and mitochondrial DNA sequences of over 100 species. We tested if alkaloid diversity and activity in bioassays related to the central nervous system are significantly correlated...

  18. Solvated electron: criticism of a suggested correlation of chemical potential with optical absorption energy

    International Nuclear Information System (INIS)

    Farhataziz, M.

    1984-01-01

    A recent theoretical treatment of the absorption spectrum of the solvated electron, e - sub(s), maintains that rigorously μ 0 >= -0.75 Esub(av), which gives empirical relationship, μ 0 >= -(0.93 +- 0.02)Esub(max). For e - sub(s) in a particular solvent at a temperature and pressure, μ 0 , Esub(av) and Esub(max) are standard chemical potential, average energy of the absorption spectrum and the energy at the absorption maximum respectively. The temperature and pressure effects on the absorption spectrum of e - sub(s) in water and liquid ammonia do not support the equality sign in the above cited relationships. The implications of inequality expressed above are discussed for e - sub(s) in water and liquid ammonia. (author)

  19. Analytic two-loop results for self-energy- and vertex-type diagrams with one non-zero mass

    International Nuclear Information System (INIS)

    Fleischer, J.; Kotikov, A.V.; Veretin, O.L.

    1999-01-01

    For a large class of two-loop self-energy- and vertex-type diagrams with only one non-zero mass (m) and the vertices also with only one non-zero external momentum squared (q 2 ) the first few expansion coefficients are calculated by the large mass expansion. This allows us to 'guess' the general structure of these coefficients and to verify them in terms of certain classes of 'basis elements', which are essentially harmonic sums. Since for this case with only one non-zero mass the large mass expansion and the Taylor series in terms of q 2 are identical, this approach yields analytic expressions of the Taylor coefficients, from which the diagram can be easily evaluated numerically in a large domain of the complex q 2 -plane by well known methods. It is also possible to sum the Taylor series and present the results in terms of polylogarithms

  20. Variations in amounts and potential sources of volatile organic chemicals in new cars

    International Nuclear Information System (INIS)

    Chien, Y.-C.

    2007-01-01

    This study examines inter-brand, intra-brand and intra-model variations in volatile organic chemical (VOC) levels inside new cars. The effect of temperature on interior VOC levels was examined using model automobiles with and without the air-conditioning running. Potential sources of VOC were assessed by comparing VOC levels with two interior trims (leather and fabric) and by analyzing VOC emissions from various interior components. Five brands of new car, both domestic and imported, were tested. Twelve targeted VOCs were collected on solid sorbents and analyzed using thermal desorption and GC/FID. VOCs from interior parts and adhesives were identified using solid phase micro-extraction (SPME) coupled with GC/MS. The VOC concentrations varied markedly among brands and within models, and individual VOC levels ranged from below the detection limit (a few μg per cubic meter) to thousands of μg per cubic meter. The intra-model variability (mean, 47%) in the VOC levels was approximately 50% that within each brand (mean, 95%). Although interior trim levels affected VOC levels, the effects differed among brands. Reduction of the cabin temperature reduced most VOC levels, but the impact was not statistically significant. Screening tests for VOCs from interior parts revealed that butylated hydroxytoluene (BHT), a common anti-oxidant, was the most common chemical. Long-chain aliphatic hydrocarbons, particularly C14-C17, were identified in most grease (lubricant) samples, and toluene and xylenes were ubiquitously present in adhesive samples. Process-related compounds, such as plasticizer, were also identified in interior parts. In-cabin VOC levels varied significantly among makes/models and interior trims. Concerned consumers should purchase older new cars from manufacturers since VOC levels inside car cabins normally declines over time. Improved processes or materials with lower VOC emission potential should be used to minimize in-cabin VOC sources for new cars

  1. Critical phenomena and chemical potential of a charged AdS black hole

    Science.gov (United States)

    Wei, Shao-Wen; Liang, Bin; Liu, Yu-Xiao

    2017-12-01

    Inspired by the interpretation of the cosmological constant from the boundary gauge theory, we here treat it as the number of colors N and its conjugate quantity as the associated chemical potential μ in the black hole side. Then the thermodynamics and the chemical potential for a five-dimensional charged AdS black hole are studied. It is found that there exists a small-large black hole phase transition of van der Waals type. The critical phenomena are investigated in the N2-μ chart. The result implies that the phase transition can occur for large number of colors N , while is forbidden for small number. This to some extent implies that the interaction of the system increases with the number. In particular, in the reduced parameter space, all the thermodynamic quantities can be rescaled with the black hole charge such that these reduced quantities are charge-independent. Then we obtain the coexistence curve and the phase diagram. The latent heat is also numerically calculated. Moreover, the heat capacity and the thermodynamic scalar are studied. The result indicates that the information of the first-order black hole phase transition is encoded in the heat capacity and scalar. However, the phase transition point cannot be directly calculated with them. Nevertheless, the critical point linked to a second-order phase transition can be determined by either the heat capacity or the scalar. In addition, we calculate the critical exponents of the heat capacity and the scalar for the saturated small and large black holes near the critical point.

  2. Comet assay evaluation of six chemicals of known genotoxic potential in rats.

    Science.gov (United States)

    Hobbs, Cheryl A; Recio, Leslie; Streicker, Michael; Boyle, Molly H; Tanaka, Jin; Shiga, Atsushi; Witt, Kristine L

    2015-07-01

    As a part of an international validation of the in vivo rat alkaline comet assay (comet assay) initiated by the Japanese Center for the Validation of Alternative Methods (JaCVAM) we examined six chemicals for potential to induce DNA damage: 2-acetylaminofluorene (2-AAF), N-nitrosodimethylamine (DMN), o-anisidine, 1,2-dimethylhydrazine dihydrochloride (1,2-DMH), sodium chloride, and sodium arsenite. DNA damage was evaluated in the liver and stomach of 7- to 9-week-old male Sprague Dawley rats. Of the five genotoxic carcinogens tested in our laboratory, DMN and 1,2-DMH were positive in the liver and negative in the stomach, 2-AAF and o-anisidine produced an equivocal result in liver and negative results in stomach, and sodium arsenite was negative in both liver and stomach. 1,2-DMH and DMN induced dose-related increases in hedgehogs in the same tissue (liver) that exhibited increased DNA migration. However, no cytotoxicity was indicated by the neutral diffusion assay (assessment of highly fragmented DNA) or histopathology in response to treatment with any of the tested chemicals. Therefore, the increased DNA damage resulting from exposure to DMN and 1,2-DMH was considered to represent a genotoxic response. Sodium chloride, a non-genotoxic non-carcinogen, was negative in both tissues as would be predicted. Although only two (1,2-DMH and DMN) out of five genotoxic carcinogens produced clearly positive results in the comet assay, the results obtained for o-anisidine and sodium arsenite in liver and stomach cells are consistent with the known mode of genotoxicity and tissue specificity exhibited by these carcinogens. In contrast, given the known genotoxic mode-of-action and target organ carcinogenicity of 2-AAF, it is unclear why this chemical failed to convincingly increase DNA migration in the liver. Thus, the results of the comet assay validation studies conducted in our laboratory were considered appropriate for five out of the six test chemicals. Copyright © 2015

  3. Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients

    Science.gov (United States)

    Tuttle, William D.; Thorington, Rebecca L.; Viehland, Larry A.; Breckenridge, W. H.; Wright, Timothy G.

    2018-03-01

    Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne-Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C+(2P) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2Π and 2Σ+. Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RG = Ar-Xe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RG → C+ electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via contour plots, Birge-Sponer plots and various population analyses across the C+-RG series (RG = He-Xe), with the latter showing unexpected results. Trends in several spectroscopic parameters were examined as a function of the increasing atomic number of the RG atom. Finally, each set of RCCSD(T) potentials was employed, including spin-orbit coupling to calculate the transport coefficients for C+ in RG, and the results were compared with the limited available data. This article is part of the theme issue `Modern theoretical chemistry'.

  4. Probing nanomechanical interaction at the interface between biological membrane and potentially toxic chemical.

    Science.gov (United States)

    Lim, Chanoong; Park, Sohee; Park, Jinwoo; Ko, Jina; Lee, Dong Woog; Hwang, Dong Soo

    2018-04-12

    Various xenobiotics interact with biological membranes, and precise evaluations of the molecular interactions between them are essential to foresee the toxicity and bioavailability of existing or newly synthesized molecules. In this study, surface forces apparatus (SFA) measurement and Langmuir trough based tensiometry are performed to reveal nanomechanical interaction mechanisms between potential toxicants and biological membranes for ex vivo toxicity evaluation. As a toxicant, polyhexamethylene guanidine (PHMG) was selected because PHMG containing humidifier disinfectant and Vodka caused lots of victims in both S. Korea and Russia, respectively, due to the lack of holistic toxicity evaluation of PHMG. Here, we measured strong attraction (Wad ∼4.2 mJ/m 2 ) between PHMG and head group of biological membranes while no detectable adhesion force between the head group and control molecules was measured. Moreover, significant changes in π-A isotherm of 1,2-Dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) monolayers were measured upon PHMG adsorption. These results indicate PHMG strongly binds to hydrophilic group of lipid membranes and alters the structural and phase behavior of them. More importantly, complementary utilization of SFA and Langmuir trough techniques are found to be useful to predict the potential toxicity of a chemical by evaluating the molecular interaction with biological membranes, the primary protective barrier for living organisms. Copyright © 2018 Elsevier B.V. All rights reserved.

  5. Chemical composition, antimicrobial and antioxidant potential of the essential oil of Guarea kunthiana A. Juss

    Directory of Open Access Journals (Sweden)

    J. A. Pandini

    2017-07-01

    Full Text Available Abstract The essential oils are extracted from plant compounds and can present activities antimicrobial and antioxidant properties. The goals of the present study were: (a to determine the chemical composition of the essential oil of Guarea kunthiana A. Juss using the method of gas chromatography coupled to mass spectrometry (GC-MS; (b to evaluate the antimicrobial potential of this oil using the broth microdilution method against different microorganisms: five Gram-negative bacteria, four Gram-positive bacteria and a yeast and (c to determine the antioxidant activity of the oil using the DPPH (2,2-diphenyl-1-picrylhydrazyl free radical assay. The GC-MS analyses allowed identifying 13 constituents, representing 96.52% of the essencial oil composition. The main compounds identified were α-zingiberene (34.48%, β-sesquiphellandrene (22.90%, and α-curcumene (16.17%. With respect to the antimicrobial activity, the essential oil was effective against all the microorganisms tested, except for the bacteria E. coli and K. pneumoniae, which were resistant to the action of the oil. From a general point of view, Gram-positive bacteria were more susceptible to the action of the essential oil than Gram-negative bacteria. The essential oil exhibited antioxidant potential.

  6. Chemically assisted phytoextraction: a review of potential soil amendments for increasing plant uptake of heavy metals.

    Science.gov (United States)

    Meers, E; Tack, F M G; Van Slycken, S; Ruttens, A; Du Laing, G; Vangronsveld, J; Verloo, M G

    2008-01-01

    The contamination of soils by trace metals has been an unfortunate sideeffect of industrialization. Some of these contaminants can interfere with vulnerable enduses of soil, such as agriculture or nature, already at relatively low levels of contamination. Reversely, conventional civil-technical soil-remediation techniques are too expensive to remediate extended areas of moderately contaminated soil. Phytoextraction has been proposed as a more economic complementary approach to deal with this specific niche of soil contamination. However, phytoextraction has been shown to be a slow-working process due to the low amounts of metals that can be annually removed from the soil under normal agronomic conditions. Therefore, extensive research has been conducted on process optimization by means of chemically improving plant availability and the uptake of heavy metals. A wide range of potential amendments has been proposed in the literature, with considerable attention being spent on aminopolycarboxylic acids such as ethylenediaminetetraacetic acid (EDTA). However, these compounds have received increasing criticism due to their environmental persistence and associated risks for leaching. This review presents an overview of potential soil amendments that can be employed for enhancing metal uptake by phytoextraction crops, with a distinct focus on more degradable alternatives to persistent compounds such as EDTA.

  7. Chemical composition, antimicrobial and antioxidant potential of the essential oil of Guarea kunthiana A. Juss.

    Science.gov (United States)

    Pandini, J A; Pinto, F G S; Scur, M C; Santana, C B; Costa, W F; Temponi, L G

    2018-02-01

    The essential oils are extracted from plant compounds and can present activities antimicrobial and antioxidant properties. The goals of the present study were: (a) to determine the chemical composition of the essential oil of Guarea kunthiana A. Juss using the method of gas chromatography coupled to mass spectrometry (GC-MS); (b) to evaluate the antimicrobial potential of this oil using the broth microdilution method against different microorganisms: five Gram-negative bacteria, four Gram-positive bacteria and a yeast and (c) to determine the antioxidant activity of the oil using the DPPH (2,2-diphenyl-1-picrylhydrazyl) free radical assay. The GC-MS analyses allowed identifying 13 constituents, representing 96.52% of the essencial oil composition. The main compounds identified were α-zingiberene (34.48%), β-sesquiphellandrene (22.90%), and α-curcumene (16.17%). With respect to the antimicrobial activity, the essential oil was effective against all the microorganisms tested, except for the bacteria E. coli and K. pneumoniae, which were resistant to the action of the oil. From a general point of view, Gram-positive bacteria were more susceptible to the action of the essential oil than Gram-negative bacteria. The essential oil exhibited antioxidant potential.

  8. Chemical characteristics and methane potentials of source-separated and pre-treated organic municipal solid waste

    DEFF Research Database (Denmark)

    Hansen, Trine Lund; Svärd, Å; Angelidaki, Irini

    2003-01-01

    A research project has investigated the biogas potential of pre-screened source-separated organic waste. Wastes from five Danish cities have been pre-treated by three methods: screw press; disc screen; and shredder and magnet. This paper outlines the sampling procedure used, the chemical...... composition of the wastes and the estimated methane potentials....

  9. Chemical variability of zeolites at a potential nuclear waste repository, Yucca Mountain, Nevada

    International Nuclear Information System (INIS)

    Broxton, D.E.

    1985-01-01

    The compositions of clinoptilolites and their host tuffs have been examined by electron microprobe and x-ray fluorescence, respectively, to determine their variability at a potential nuclear waste repository, Yucca Mountain, Nevada. Because of their sorptive properties, these zeolites could provide important geologic barriers to radionuclide migration. Variations in clinoptilolite composition can strongly affect the mineral's thermal and ion-exchange properties, thus influencing its behavior in the repository environment. Clinoptilolites and heulandites closest to the proposed repository have calcium-rich compositions (60 to 90 mol. % Ca) and silica-to-aluminum ratios that concentrate between 4.0 and 4.6. In contrast, clinoptilolites and their host tuffs deeper in the volcanic sequence have highly variable compositions that vary vertically and laterally. Deeper-occurring clinoptilolites in the eastern part of Yucca Mountain are characterized by calcic-potassic compositions and tend to become more calcium-rich with depth. Clinoptilolites at equivalent stratigraphic levels on the western side of Yucca Mountain have sodic-potassic compositions and tend to become more sodium-rich with depth. Despite their differences in exchangeable cation compositions these two deeper-occurring compositional suites have similar silica-to-aluminum ratios, concentrating between 4.4 and 5.0. The chemical variability of clinoptilolites and their host tuffs at Yucca Mountain suggest that their physical and chemical properties will also vary. Compositionally-dependent clinoptilolite properties important for repository performance assessment include expansion/contraction behavior, hydration/dehydration behavior, and ion-exchange properties

  10. Chemical Analysis of Extracts from Newfoundland Berries and Potential Neuroprotective Effects

    Directory of Open Access Journals (Sweden)

    Mohammad Z. Hossain

    2016-10-01

    Full Text Available Various species of berries have been reported to contain several polyphenolic compounds, such as anthocyanins and flavonols, which are known to possess high antioxidant activity and may be beneficial for human health. To our knowledge, a thorough chemical analysis of polyphenolics in species of these plants native to Newfoundland, Canada has not been conducted. The primary objective of this study was to determine the polyphenolic compounds present in commercial extracts from Newfoundland berries, which included blueberries (V. angustifolium, lingonberries (V. vitis-idaea and black currant (Ribes lacustre. Anthocyanin and flavonol glycosides in powdered extracts from Ribes lacustre and the Vaccinium species were identified using the high performance liquid chromatographic (HPLC separation method with mass spectrometric (MS detection. The identified compounds were extracted from dried berries by various solvents via ultrasonication followed by centrifugation. A reverse-phase analytical column was employed to identify the retention time of each chemical component before submission for LC–MS analysis. A total of 21 phenolic compounds were tentatively identified in the three species. Further, we tested the effects of the lingonberry extract for its ability to protect neurons and glia from trauma utilizing an in vitro model of cell injury. Surprisingly, these extracts provided complete protection from cell death in this model. These findings indicate the presence of a wide variety of anthocyanins and flavonols in berries that grow natively in Newfoundland. These powdered extracts maintain these compounds intact despite being processed from berry fruit, indicating their potential use as dietary supplements. In addition, these recent findings and previous data from our lab demonstrate the ability of compounds in berries to protect the nervous system from traumatic insults.

  11. Relationship between chemical composition and oxidative potential of secondary organic aerosol from polycyclic aromatic hydrocarbons

    Science.gov (United States)

    Wang, Shunyao; Ye, Jianhuai; Soong, Ronald; Wu, Bing; Yu, Legeng; Simpson, André J.; Chan, Arthur W. H.

    2018-03-01

    Owing to the complex nature and dynamic behaviors of secondary organic aerosol (SOA), its ability to cause oxidative stress (known as oxidative potential, or OP) and adverse health outcomes remains poorly understood. In this work, we probed the linkages between the chemical composition of SOA and its OP, and investigated impacts from various SOA evolution pathways, including atmospheric oligomerization, heterogeneous oxidation, and mixing with metal. SOA formed from photooxidation of the two most common polycyclic aromatic hydrocarbons (naphthalene and phenanthrene) were studied as model systems. OP was evaluated using the dithiothreitol (DTT) assay. The oligomer-rich fraction separated by liquid chromatography dominates DTT activity in both SOA systems (52 ± 10 % for naphthalene SOA (NSOA), and 56 ± 5 % for phenanthrene SOA (PSOA)). Heterogeneous ozonolysis of NSOA was found to enhance its OP, which is consistent with the trend observed in selected individual oxidation products. DTT activities from redox-active organic compounds and metals were found to be not additive. When mixing with highly redox-active metal (Cu), OP of the mixture decreased significantly for 1,2-naphthoquinone (42 ± 7 %), 2,3-dihydroxynaphthalene (35 ± 1 %), NSOA (50 ± 6 %), and PSOA (43 ± 4 %). Evidence from proton nuclear magnetic resonance (1H NMR) spectroscopy illustrates that such OP reduction upon mixing can be ascribed to metal-organic binding interactions. Our results highlight the role of aerosol chemical composition under atmospheric aging processes in determining the OP of SOA, which is needed for more accurate and explicit prediction of the toxicological impacts from particulate matter.

  12. Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

    Energy Technology Data Exchange (ETDEWEB)

    Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu [Department of Chemistry, University of Wisconsin-Madison, 1101 University Ave., Madison, Wisconsin 53706 (United States); Elstner, Marcus [Theoretische Chemische Biologie, Universität Karlsruhe, Kaiserstr. 12, 76131 Karlsruhe (Germany)

    2015-08-28

    Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.

  13. An improvement of LLNA:DA to assess the skin sensitization potential of chemicals.

    Science.gov (United States)

    Zhang, Hongwei; Shi, Ying; Wang, Chao; Zhao, Kangfeng; Zhang, Shaoping; Wei, Lan; Dong, Li; Gu, Wen; Xu, Yongjun; Ruan, Hongjie; Zhi, Hong; Yang, Xiaoyan

    2017-01-01

    We developed a modified local lymph node assay based on ATP (LLNA:DA), termed the Two-Stage LLNA:DA, to further reduce the animal numbers in the identification of sensitizers. In the Two-Stage LLNA:DA procedure, 13 chemicals ranging from non-sensitizers to extreme sensitizers were selected. The first stage used reduced LLNA:DA (rLLNA:DA) to screen out sensitive chemicals. The second stage used LLNA:DA based on OECD 442 (A) to classify those potential sensitizers screened out in the first stage. In the first stage, the SIs of the methyl methacrylate, salicylic acid, methyl salicylate, ethyl salicylate, isopropanol and propanediol were below 1.8 and need not to be tested in the second step. Others continued to be tested by LLNA:DA. In the second stage, sodium lauryl sulphate and xylene were classified as weak sensitizers. a-hexyl cinnamic aldehyde and eugenol were moderate sensitizers. Benzalkonium chloride and glyoxal were strong sensitizers, and phthalic anhydride was an extreme sensitizer. The 9/9, 11/12, 10/11, and 8/13 (positive or negative only) categories of the Two-Stage LLNA:DA were consistent with those from the other methods (LLNA, LLNA:DA, GPMT/BT and HMT/HPTA), suggesting that Two-Stage LLNA:DA have a high coincidence rate with reported data. In conclusion, The Two-Stage LLNA:DA is in line with the "3R" rules, and can be a modification of LLNA:DA but needs more study.

  14. Evaluation of liquid-phase oxidation for the destruction of potential chemical terrorism agents

    Energy Technology Data Exchange (ETDEWEB)

    Thouin, G.; Harrison, S.; Li, K.; Kuang, W.; Volchek, K.; Fingas, M. [Environment Canada, Ottawa, ON (Canada). Emergencies Science Div; Potaraju, S.; Velicogna, D.; Obenauf, A. [SAIC Canada, Ottawa, ON (Canada)

    2005-07-01

    Although pesticides are designed to protect crops and livestock against insects, fungi or nuisance plants, the toxicity of these compounds is not limited to target species. Organophosphorus, organochlorine and carbamate pesticides all target the nervous systems of insects. This paper assessed the effectiveness of an enhanced oxidation process using peroxycarboxylic acids for the liquid-phase destruction of toxic industrial chemicals, considered to be potential agents of chemical terrorism. Peroxyacetic acid (PAA) and peroxypropionic acid (PPA) were tested as decontamination agents on organophosphorus, organochlorine and carbamate pesticides. The processes were reviewed in relation to the terms of percent agent destruction over time, with a target of 90 per cent destruction within 30 minutes. Effectiveness was also assessed on the accumulation of toxic by-products. A background of the pesticides was presented, as well as details of their various applications. The molecular structures of the compounds were also provided. Oxidation extraction procedures, materials and methods were also presented, as well as analytical techniques, method detection limits and issues concerning reproducibility. The pH profile of PAA and PPA as a function of the concentration in acid was studied in order to determine which was more likely to be corrosive. It was concluded that peroxycarboxylic acids are effective decontamination agents for organophosphorous and carbamate pesticides. PAA and PPA are equally effective in degrading the examined pesticides, however, greater amounts of toxic by-products are found with PPA than with PAA. Neither PAA nor PPA were able to degrade lindane, and more lindane was found in the treated samples than in the controls. It was noted that time profiles for lower concentrations of peroxycarboxylic acids and pH profiles are currently being developed. It was suggested that further research in this area included degradation experiments on various types of

  15. Chemical mixtures in untreated water from public-supply wells in the U.S.--occurrence, composition, and potential toxicity.

    Science.gov (United States)

    Toccalino, Patricia L; Norman, Julia E; Scott, Jonathon C

    2012-08-01

    Chemical mixtures are prevalent in groundwater used for public water supply, but little is known about their potential health effects. As part of a large-scale ambient groundwater study, we evaluated chemical mixtures across multiple chemical classes, and included more chemical contaminants than in previous studies of mixtures in public-supply wells. We (1) assessed the occurrence of chemical mixtures in untreated source-water samples from public-supply wells, (2) determined the composition of the most frequently occurring mixtures, and (3) characterized the potential toxicity of mixtures using a new screening approach. The U.S. Geological Survey collected one untreated water sample from each of 383 public wells distributed across 35 states, and analyzed the samples for as many as 91 chemical contaminants. Concentrations of mixture components were compared to individual human-health benchmarks; the potential toxicity of mixtures was characterized by addition of benchmark-normalized component concentrations. Most samples (84%) contained mixtures of two or more contaminants, each at concentrations greater than one-tenth of individual benchmarks. The chemical mixtures that most frequently occurred and had the greatest potential toxicity primarily were composed of trace elements (including arsenic, strontium, or uranium), radon, or nitrate. Herbicides, disinfection by-products, and solvents were the most common organic contaminants in mixtures. The sum of benchmark-normalized concentrations was greater than 1 for 58% of samples, suggesting that there could be potential for mixtures toxicity in more than half of the public-well samples. Our findings can be used to help set priorities for groundwater monitoring and suggest future research directions for drinking-water treatment studies and for toxicity assessments of chemical mixtures in water resources. Published by Elsevier B.V.

  16. Vector tomography for reconstructing electric fields with non-zero divergence in bounded domains

    Energy Technology Data Exchange (ETDEWEB)

    Koulouri, Alexandra, E-mail: koulouri@uni-muenster.de [Institute for Computational and Applied Mathematics, University of Münster, Einsteinstrasse 62, D-48149 Münster (Germany); Department of Electrical and Electronic Engineering, Imperial College London, Exhibition Road, London SW7 2BT (United Kingdom); Brookes, Mike [Department of Electrical and Electronic Engineering, Imperial College London, Exhibition Road, London SW7 2BT (United Kingdom); Rimpiläinen, Ville [Institute for Biomagnetism and Biosignalanalysis, University of Münster, Malmedyweg 15, D-48149 Münster (Germany); Department of Mathematics, University of Auckland, Private bag 92019, Auckland 1142 (New Zealand)

    2017-01-15

    In vector tomography (VT), the aim is to reconstruct an unknown multi-dimensional vector field using line integral data. In the case of a 2-dimensional VT, two types of line integral data are usually required. These data correspond to integration of the parallel and perpendicular projection of the vector field along the integration lines and are called the longitudinal and transverse measurements, respectively. In most cases, however, the transverse measurements cannot be physically acquired. Therefore, the VT methods are typically used to reconstruct divergence-free (or source-free) velocity and flow fields that can be reconstructed solely from the longitudinal measurements. In this paper, we show how vector fields with non-zero divergence in a bounded domain can also be reconstructed from the longitudinal measurements without the need of explicitly evaluating the transverse measurements. To the best of our knowledge, VT has not previously been used for this purpose. In particular, we study low-frequency, time-harmonic electric fields generated by dipole sources in convex bounded domains which arise, for example, in electroencephalography (EEG) source imaging. We explain in detail the theoretical background, the derivation of the electric field inverse problem and the numerical approximation of the line integrals. We show that fields with non-zero divergence can be reconstructed from the longitudinal measurements with the help of two sparsity constraints that are constructed from the transverse measurements and the vector Laplace operator. As a comparison to EEG source imaging, we note that VT does not require mathematical modeling of the sources. By numerical simulations, we show that the pattern of the electric field can be correctly estimated using VT and the location of the source activity can be determined accurately from the reconstructed magnitudes of the field. - Highlights: • Vector tomography is used to reconstruct electric fields generated by dipole

  17. Flavor origin of dark matter and its relation with leptonic nonzero θ{sub 13} and Dirac CP phase δ

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharya, Subhaditya; Karmakar, Biswajit [Department of Physics, Indian Institute of Technology Guwahati,781039 Assam (India); Sahu, Narendra [Department of Physics, Indian Institute of Technology,Hyderabad, Kandi, Sangareddy 502285, Medak, Telengana (India); Sil, Arunansu [Department of Physics, Indian Institute of Technology Guwahati,781039 Assam (India)

    2017-05-12

    We propose a minimal extension of the standard model by including a U(1) flavor symmetry to establish a correlation between the relic abundance of dark matter, measured by WMAP and PLANCK satellite experiments and non-zero value of sin θ{sub 13} observed at DOUBLE CHOOZ, Daya Bay, RENO and T2K. The flavour symmetry is allowed to be broken at a high scale to a remnant Z{sub 2} symmetry, which not only ensures the stability to the dark matter, but also gives rise to a modification to the existing A{sub 4}-based tri-bimaximal neutrino mixing. This deviation in turn suggests the required non-zero value of sin θ{sub 13}. We assume the dark matter to be neutral under the existing A{sub 4} symmetry while charged under the U(1) flavor symmetry. Hence in this set-up, the non-zero value of sin θ{sub 13} predicts the dark matter charge under U(1), which can be tested at various ongoing and future direct and collider dark matter search experiments. We also point out the involvement of nonzero leptonic CP phase δ, which plays an important role in the analysis.

  18. Top Value Added Chemicals From Biomass: I. Results of Screening for Potential Candidates from Sugars and Synthesis Gas

    Energy Technology Data Exchange (ETDEWEB)

    Werpy, Todd A.; Holladay, John E.; White, James F.

    2004-11-01

    This report identifies twelve building block chemicals that can be produced from sugars via biological or chemical conversions. The twelve building blocks can be subsequently converted to a number of high-value bio-based chemicals or materials. Building block chemicals, as considered for this analysis, are molecules with multiple functional groups that possess the potential to be transformed into new families of useful molecules. The twelve sugar-based building blocks are 1,4-diacids (succinic, fumaric and malic), 2,5-furan dicarboxylic acid, 3-hydroxy propionic acid, aspartic acid, glucaric acid, glutamic acid, itaconic acid, levulinic acid, 3-hydroxybutyrolactone, glycerol, sorbitol, and xylitol/arabinitol. In addition to building blocks, the report outlines the central technical barriers that are preventing the widespread use of biomass for products and chemicals.

  19. The effect of non-zero radial velocity on the impulse and circulation of starting jets

    Science.gov (United States)

    Krieg, Michael; Mohseni, Kamran

    2011-11-01

    Vortex ring formation dynamics are generally studied using two basic types of vortex generators. Piston cylinder vortex generators eject fluid through a long tube which ensures a purely axial jet; whereas, vortex ring generators which expel fluid through a flat plate with a circular orifice produce 2-D jets (non-zero radial velocity). At the nozzle exit plane of the orifice type vortex generator the radial component of velocity is linearly proportional to the radial distance from the axis of symmetry, reaching a maximum at the edge of the orifice with a magnitude around 10 % of the piston velocity (the ratio of the volume flux and the nozzle area). As the jet advances downstream the radial velocity quickly dissipates, and becomes purely axial less than a diameter away from the nozzle exit plane. The radial velocity gradient in the axial direction plays a key role in the rate at which circulation and impulse are ejected from the vortex generator. Though the radial component of velocity is small compared to the axial velocity, it has a significant effect on both the circulation and impulse of the starting jet because of this gradient. The extent of circulation and impulse enhancement is investigated through experimental DPIV data showing that the orifice device produces nearly double both circulation and energy (with identical piston velocity and stroke ratios).

  20. Gravitational instabilities of the cosmic neutrino background with non-zero lepton number

    Directory of Open Access Journals (Sweden)

    Neil D. Barrie

    2017-09-01

    Full Text Available We argue that a cosmic neutrino background that carries non-zero lepton charge develops gravitational instabilities. Fundamentally, these instabilities are related to the mixed gravity-lepton number anomaly. We have explicitly computed the gravitational Chern–Simons term which is generated quantum-mechanically in the effective action in the presence of a lepton number asymmetric neutrino background. The induced Chern–Simons term has a twofold effect: (i gravitational waves propagating in such a neutrino background exhibit birefringent behaviour leading to an enhancement/suppression of the gravitational wave amplitudes depending on the polarisation, where the magnitude of this effect is related to the size of the lepton asymmetry; (ii Negative energy graviton modes are induced in the high frequency regime, which leads to very fast vacuum decay producing, e.g., positive energy photons and negative energy gravitons. From the constraint on the present radiation energy density, we obtain an interesting bound on the lepton asymmetry of the universe.

  1. Positivity, discontinuity, finite resources, and nonzero error for arbitrarily varying quantum channels

    International Nuclear Information System (INIS)

    Boche, H.; Nötzel, J.

    2014-01-01

    This work is motivated by a quite general question: Under which circumstances are the capacities of information transmission systems continuous? The research is explicitly carried out on finite arbitrarily varying quantum channels (AVQCs). We give an explicit example that answers the recent question whether the transmission of messages over AVQCs can benefit from assistance by distribution of randomness between the legitimate sender and receiver in the affirmative. The specific class of channels introduced in that example is then extended to show that the unassisted capacity does have discontinuity points, while it is known that the randomness-assisted capacity is always continuous in the channel. We characterize the discontinuity points and prove that the unassisted capacity is always continuous around its positivity points. After having established shared randomness as an important resource, we quantify the interplay between the distribution of finite amounts of randomness between the legitimate sender and receiver, the (nonzero) probability of a decoding error with respect to the average error criterion and the number of messages that can be sent over a finite number of channel uses. We relate our results to the entanglement transmission capacities of finite AVQCs, where the role of shared randomness is not yet well understood, and give a new sufficient criterion for the entanglement transmission capacity with randomness assistance to vanish

  2. SIMO optical wireless links with nonzero boresight pointing errors over M modeled turbulence channels

    Science.gov (United States)

    Varotsos, G. K.; Nistazakis, H. E.; Petkovic, M. I.; Djordjevic, G. T.; Tombras, G. S.

    2017-11-01

    Over the last years terrestrial free-space optical (FSO) communication systems have demonstrated an increasing scientific and commercial interest in response to the growing demands for ultra high bandwidth, cost-effective and secure wireless data transmissions. However, due the signal propagation through the atmosphere, the performance of such links depends strongly on the atmospheric conditions such as weather phenomena and turbulence effect. Additionally, their operation is affected significantly by the pointing errors effect which is caused by the misalignment of the optical beam between the transmitter and the receiver. In order to address this significant performance degradation, several statistical models have been proposed, while particular attention has been also given to diversity methods. Here, the turbulence-induced fading of the received optical signal irradiance is studied through the M (alaga) distribution, which is an accurate model suitable for weak to strong turbulence conditions and unifies most of the well-known, previously emerged models. Thus, taking into account the atmospheric turbulence conditions along with the pointing errors effect with nonzero boresight and the modulation technique that is used, we derive mathematical expressions for the estimation of the average bit error rate performance for SIMO FSO links. Finally, proper numerical results are given to verify our derived expressions and Monte Carlo simulations are also provided to further validate the accuracy of the analysis proposed and the obtained mathematical expressions.

  3. Nonthreshold D-brane bound states and black holes with nonzero entropy

    International Nuclear Information System (INIS)

    Costa, M.S.; Cvetic, M.

    1997-01-01

    We start with Bogomol close-quote nyi-Prasad-Sommerfield- (BPS) saturated configurations of two (orthogonally) intersecting M-branes and use the electromagnetic duality or dimensional reduction along a boost, in order to obtain new p-brane bound states. In the first case the resulting configurations are interpreted as BPS-saturated nonthreshold bound states of intersecting p-branes, and in the second case as p-branes intersecting at angles and their duals. As a by-product we deduce the enhancement of supersymmetry as the angle approaches zero. We also comment on the D-brane theory describing these new bound states, and a connection between the angle and the world-volume gauge fields of the D-brane system. We use these configurations to find new embeddings of the four- and five-dimensional black holes with nonzero entropy, whose entropy now also depends on the angle and world-volume gauge fields. The corresponding D-brane configuration sheds light on the microscopic entropy of such black holes. copyright 1997 The American Physical Society

  4. Experience Replay for Optimal Control of Nonzero-Sum Game Systems With Unknown Dynamics.

    Science.gov (United States)

    Zhao, Dongbin; Zhang, Qichao; Wang, Ding; Zhu, Yuanheng

    2016-03-01

    In this paper, an approximate online equilibrium solution is developed for an N -player nonzero-sum (NZS) game systems with completely unknown dynamics. First, a model identifier based on a three-layer neural network (NN) is established to reconstruct the unknown NZS games systems. Moreover, the identifier weight vector is updated based on experience replay technique which can relax the traditional persistence of excitation condition to a simplified condition on recorded data. Then, the single-network adaptive dynamic programming (ADP) with experience replay algorithm is proposed for each player to solve the coupled nonlinear Hamilton- (HJ) equations, where only the critic NN weight vectors are required to tune for each player. The feedback Nash equilibrium is provided by the solution of the coupled HJ equations. Based on the experience replay technique, a novel critic NN weights tuning law is proposed to guarantee the stability of the closed-loop system and the convergence of the value functions. Furthermore, a Lyapunov-based stability analysis shows that the uniform ultimate boundedness of the closed-loop system is achieved. Finally, two simulation examples are given to verify the effectiveness of the proposed control scheme.

  5. On finitely generated modules whose first nonzero Fitting ideals are regular

    Directory of Open Access Journals (Sweden)

    Somayeh Hadjirezaei

    2018-01-01

    Full Text Available A finitely generated $R$-module is said to be a module of type ($F_r$ if its $(r-1$-th Fitting ideal is the zero ideal and its $r$-th Fitting ideal is a regular ideal. Let $R$ be a commutative ring and $N$ be a submodule of  $R^n$ which is generated by columns of  a matrix $A=(a_{ij}$ with $a_{ij}in R$ for all $1leq ileq n$, $jin Lambda$, where $Lambda $ is a (possibly infinite index set.  Let  $M=R^n/N$ be  a module of type ($F_{n-1}$ and ${rm T}(M$ be the submodule of $M$ consisting of all elements of $M$ that are annihilated by a regular element of $R$. For $ lambdain Lambda $, put $M_lambda=R^n/$. The main result of this paper asserts that if $M_lambda $ is a regular $R$-module, for some $lambdainLambda$, then $M/{rm T}(Mcong M_lambda/{rm T}(M_lambda$. Also it is shown that if $M_lambda$ is a regular torsionfree $R$-module, for some $lambdain Lambda$, then $ Mcong M_lambda. $ As a consequence we characterize all  non-torsionfree modules over a regular ring, whose first nonzero Fitting ideals are maximal.

  6. Approximate N-Player Nonzero-Sum Game Solution for an Uncertain Continuous Nonlinear System.

    Science.gov (United States)

    Johnson, Marcus; Kamalapurkar, Rushikesh; Bhasin, Shubhendu; Dixon, Warren E

    2015-08-01

    An approximate online equilibrium solution is developed for an N -player nonzero-sum game subject to continuous-time nonlinear unknown dynamics and an infinite horizon quadratic cost. A novel actor-critic-identifier structure is used, wherein a robust dynamic neural network is used to asymptotically identify the uncertain system with additive disturbances, and a set of critic and actor NNs are used to approximate the value functions and equilibrium policies, respectively. The weight update laws for the actor neural networks (NNs) are generated using a gradient-descent method, and the critic NNs are generated by least square regression, which are both based on the modified Bellman error that is independent of the system dynamics. A Lyapunov-based stability analysis shows that uniformly ultimately bounded tracking is achieved, and a convergence analysis demonstrates that the approximate control policies converge to a neighborhood of the optimal solutions. The actor, critic, and identifier structures are implemented in real time continuously and simultaneously. Simulations on two and three player games illustrate the performance of the developed method.

  7. Chemical mixtures in untreated water from public-supply wells in the U.S. - Occurrence, composition, and potential toxicity

    Energy Technology Data Exchange (ETDEWEB)

    Toccalino, Patricia L., E-mail: ptocca@usgs.gov [U.S. Geological Survey (USGS), 6000 J Street, Placer Hall, Sacramento, California 95819 (United States); Norman, Julia E., E-mail: jnorman@usgs.gov [USGS, 2130 SW 5th Avenue, Portland, Oregon 97201 (United States); Scott, Jonathon C., E-mail: jon@usgs.gov [USGS, 202 NW 66th Street, Oklahoma City, Oklahoma 73116 (United States)

    2012-08-01

    Chemical mixtures are prevalent in groundwater used for public water supply, but little is known about their potential health effects. As part of a large-scale ambient groundwater study, we evaluated chemical mixtures across multiple chemical classes, and included more chemical contaminants than in previous studies of mixtures in public-supply wells. We (1) assessed the occurrence of chemical mixtures in untreated source-water samples from public-supply wells, (2) determined the composition of the most frequently occurring mixtures, and (3) characterized the potential toxicity of mixtures using a new screening approach. The U.S. Geological Survey collected one untreated water sample from each of 383 public wells distributed across 35 states, and analyzed the samples for as many as 91 chemical contaminants. Concentrations of mixture components were compared to individual human-health benchmarks; the potential toxicity of mixtures was characterized by addition of benchmark-normalized component concentrations. Most samples (84%) contained mixtures of two or more contaminants, each at concentrations greater than one-tenth of individual benchmarks. The chemical mixtures that most frequently occurred and had the greatest potential toxicity primarily were composed of trace elements (including arsenic, strontium, or uranium), radon, or nitrate. Herbicides, disinfection by-products, and solvents were the most common organic contaminants in mixtures. The sum of benchmark-normalized concentrations was greater than 1 for 58% of samples, suggesting that there could be potential for mixtures toxicity in more than half of the public-well samples. Our findings can be used to help set priorities for groundwater monitoring and suggest future research directions for drinking-water treatment studies and for toxicity assessments of chemical mixtures in water resources. - Highlights: Black-Right-Pointing-Pointer We assessed mixtures in untreated groundwater samples from public

  8. Antimicrobial Potential and Chemical Characterization of Serbian Liverwort (Porella arboris-vitae: SEM and TEM Observations

    Directory of Open Access Journals (Sweden)

    Amit Kumar Tyagi

    2013-01-01

    Full Text Available The chemical composition of Porella arboris-vitae extracts was determined by solid phase microextraction, gas chromatography-mass spectrometry (SPME GC-MS, and 66 constituents were identified. The dominant compounds in methanol extract of P. arboris-vitae were β-caryophyllene (14.7%, α-gurjunene (10.9%, α-selinene (10.8%, β-elemene (5.6%, γ-muurolene (4.6%, and allo-aromadendrene (4.3% and in ethanol extract, β-caryophyllene (11.8%, α-selinene (9.6%, α-gurjunene (9.4%, isopentyl alcohol (8.8%, 2-hexanol (3.7%, β-elemene (3.7%, allo-aromadendrene (3.7%, and γ-muurolene (3.3% were the major components. In ethyl acetate extract of P. arboris-vitae, undecane (11.3%, β-caryophyllene (8.4%, dodecane (6.4%, α-gurjunene (6%, 2-methyldecane (5.1%, hemimellitene (4.9%, and D-limonene (3.9% were major components. The antimicrobial activity of different P. arboris-vitae extracts was evaluated against selected food spoilage microorganisms using microbroth dilution method. The Minimal Inhibitory Concentration (MIC varied from 0.5 to 1.5 mg/mL and 1.25 to 2 mg/mL for yeast and bacterial strains, respectively. Significant morphological and ultrastructural alterations due to the effect of methanolic and ethanolic P. arboris-vitae extracts on S. Enteritidis have also been observed by scanning electron microscope and transmission electron microscope, respectively. The results provide the evidence of antimicrobial potential of P. arboris-vitae extracts and suggest its potential as natural antimicrobial agents for food preservation.

  9. Chemical composition of the thermomineral waters of Josanicka Banja spa as an origin indicator, balneological valorization and geothermal potential

    Directory of Open Access Journals (Sweden)

    Milenić Dejan R.

    2015-01-01

    Full Text Available The chemical composition of the groundwater is directly dependent on the geological structure, hydrogeological and hydrochemical characteristics and as such it represents an output result of all the factors and processes which take place in the environment within which they were formed. The chemical composition of thermomineral waters often represents a crucial factor in determining the origin, balneological valorization and geothermal potential of the resources. This work presents the analysis of origin, belneological valorization and geothermal potential of Josanicka Banja spa, on the basis of the results gained through making the analyisis of chemical contents of the thermomineral waters which occur in the area. The ratio of concentrations of specific chemical components in the thermomineral waters of Josanicka Banja has served as the basic tool for ascertaining the origin of these waters. On the basis of the analysis of the main anion-cation and gas compositions as well as the contents of specific micro-components, a balneological valorization of these resources has been carried out. Apart from that this work also presents the calculation of the expected temperatures in the primary geothermal reservoir, which was carried out on the basis of the results of chemical analysis of thermomineral waters that occur in the area. Geothermal potential of about 4 MWt and significant contents of balneologically active components of the chemical composition of these waters, open up a possibility for their multi-purpose use, which is also presented in the work. [Projekat Ministarstva nauke Republike Srbije, br. TR 33053

  10. Physical-chemical characterization of bovine bone ash for evaluating its potential agricultural use

    Directory of Open Access Journals (Sweden)

    Eduardo Pacca Luna Mattar

    2014-03-01

    Full Text Available The manufacturing of bovine bone ash is a low cost and easy production process which can be adopted for making good use of animal residues, in locations without infrastructure, such as the family production units. This study aimed at describing the manufacturing process of bone ash and characterizing the physical and chemical parameters of the resulting material for organic fertilization. The experiment was performed with three replications, being evaluated the bovine bone ash manufacturing process yield, as well as its density, water retention capacity, pH of the resulting material after burning and contents of total calcium, calcium soluble in water, total phosphorus and phosphorus soluble in citric acid and in ammonium citrate. The process resulted in an average yield of 24.4% and the bovine bone ash presented 33.07% of total calcium, 15.6% of total phosphorus, 10.4% of phosphorus soluble in citric acid, pH of 9.94, density of 0.89 g cm-3 and water retention capacity of 73.3%. The bovine bone ash showed promising characteristics, with potential for being used as source of phosphorus and calcium in the organic fertilization process.

  11. Influence of High Hydrostatic Pressure Technology on Wine Chemical and Sensorial Characteristics: Potentialities and Drawbacks.

    Science.gov (United States)

    Nunes, Cláudia; Santos, Mickael C; Saraiva, Jorge A; Rocha, Sílvia M; Coimbra, Manuel A

    During last years, scientific research on high hydrostatic pressure (HHP) as a nonthermal processing technology for preservation or aging of wine has increased substantially. HHP between 200 and 500MPa is able to inactivate bacteria and yeasts in red and white wines, suggesting that it may be used for wine preservation. However, these treatments have been shown to promote changes on sensorial and physicochemical characteristics in both red and white wines, not immediately in the first month, but along storage. The changes are observed in wine color, aroma, and taste due mainly to reactions of phenolic compounds, sugars, and proteins. These reactions have been associated with those observed during wine aging, leading to aged-like wine characteristics perceived by sensorial analysis. This chapter will present the influence of HHP technology on wine chemical and sensorial characteristics, criticaly discussing its potentialities and drawbacks. The appropriate use of HHP, based on the scientific knowledge of the reactions occuring in wine promoted by HHP, will allow to exploit this technology for wine production achieving distinct characteristics to address particular market and consumer demands. © 2017 Elsevier Inc. All rights reserved.

  12. Functionalized polypyrrole film: synthesis, characterization, and potential applications in chemical and biological sensors.

    Science.gov (United States)

    Dong, Hua; Cao, Xiaodong; Li, Chang Ming

    2009-07-01

    In this paper, we report the synthesis of a carboxyl-functionalized polypyrrole derivative, a poly(pyrrole-N-propanoic acid) (PPPA) film, by electrochemical polymerization, and the investigation of its basic properties via traditional characterization techniques such as confocal-Raman, FTIR, SEM, AFM, UV-vis, fluorescence microscopy, and contact-angle measurements. The experimental data show that the as-prepared PPPA film exhibits a hydrophilic nanoporous structure, abundant -COOH functional groups in the polymer backbone, and high fluorescent emission under laser excitation. On the basis of these unique properties, further experiments were conducted to demonstrate three potential applications of the PPPA film in chemical and biological sensors: a permeable and permselective membrane, a membrane with specific recognition sites for biomolecule immobilization, and a fluorescent conjugated polymer for amplification of fluorescence quenching. Specifically, the permeability and permselectivity of ion species through the PPPA film are detected by means of rotating-disk-electrode voltammetry; the specific recognition sites on the film surface are confirmed with protein immobilization, and the amplification of fluorescence quenching is measured by the addition of a quenching agent with fluorescence microscopy. The results are in good agreement with our expectations.

  13. Chemical Speciation and Potential Mobility of Heavy Metals in the Soil of Former Tin Mining Catchment

    Directory of Open Access Journals (Sweden)

    M. A. Ashraf

    2012-01-01

    Full Text Available This study describes the chemical speciation of Pb, Zn, Cu, Cr, As, and Sn in soil of former tin mining catchment. Total five sites were selected for sampling and subsequent subsamples were collected from each site in order to create a composite sample for analysis. Samples were analysed by the sequential extraction procedure using optical emission spectrometry (ICP OES. Small amounts of Cu, Cr, and As retrieved from the exchangeable phase, the ready available for biogeochemical cycles in the ecosystem. Low quantities of Cu and As could be taken up by plants in these kind of acidic soils. Zn not detected in the bioavailable forms while Pb is only present in negligible amounts in very few samples. The absence of mobile forms of Pb eliminates the toxic risk both in the trophic chain and its migration downwards the soil profile. The results also indicate that most of the metals have high abundance in residual fraction indicating lithogenic origin and low bioavailability of the metals in the studied soil. The average potential mobility for the metals giving the following order: Sn > Cu > Zn > Pb > Cr > As.

  14. A Rat α-Fetoprotein Binding Activity Prediction Model to Facilitate Assessment of the Endocrine Disruption Potential of Environmental Chemicals.

    Science.gov (United States)

    Hong, Huixiao; Shen, Jie; Ng, Hui Wen; Sakkiah, Sugunadevi; Ye, Hao; Ge, Weigong; Gong, Ping; Xiao, Wenming; Tong, Weida

    2016-03-25

    Endocrine disruptors such as polychlorinated biphenyls (PCBs), diethylstilbestrol (DES) and dichlorodiphenyltrichloroethane (DDT) are agents that interfere with the endocrine system and cause adverse health effects. Huge public health concern about endocrine disruptors has arisen. One of the mechanisms of endocrine disruption is through binding of endocrine disruptors with the hormone receptors in the target cells. Entrance of endocrine disruptors into target cells is the precondition of endocrine disruption. The binding capability of a chemical with proteins in the blood affects its entrance into the target cells and, thus, is very informative for the assessment of potential endocrine disruption of chemicals. α-fetoprotein is one of the major serum proteins that binds to a variety of chemicals such as estrogens. To better facilitate assessment of endocrine disruption of environmental chemicals, we developed a model for α-fetoprotein binding activity prediction using the novel pattern recognition method (Decision Forest) and the molecular descriptors calculated from two-dimensional structures by Mold² software. The predictive capability of the model has been evaluated through internal validation using 125 training chemicals (average balanced accuracy of 69%) and external validations using 22 chemicals (balanced accuracy of 71%). Prediction confidence analysis revealed the model performed much better at high prediction confidence. Our results indicate that the model is useful (when predictions are in high confidence) in endocrine disruption risk assessment of environmental chemicals though improvement by increasing number of training chemicals is needed.

  15. National prevalence of asthma and chemical hypersensitivity: an examination of potential overlap.

    Science.gov (United States)

    Caress, Stanley M; Steinemann, Anne C

    2005-05-01

    The objective of this study was to investigate the linkage between asthma and chemical hypersensitivity. The authors conducted a population study with a random sample of 1057 geographically weighted cases to determine the prevalence of both asthma and chemical hypersensitivity in the American population and to explore their co-occurrence. A total of 14.1% of the respondents reported being diagnosed with asthma and 11.2% reported a hypersensitivity to chemicals. Of those with asthma, 27.2% also reported being hypersensitive to chemicals and 7.4% reported also being diagnosed with multiple chemical sensitivities (MCS). Of those diagnosed with MCS, 42% reported also being diagnosed with asthma. Additionally, 29.7% of those with asthma said air fresheners caused breathing difficulties, and 37.2% found scented products irritating. The results indicate that there is significant overlap between some forms of asthma and chemical hypersensitivity.

  16. Finite-size, chemical-potential and magnetic effects on the phase transition in a four-fermion interacting model

    Energy Technology Data Exchange (ETDEWEB)

    Correa, E.B.S. [Universidade Federal do Sul e Sudeste do Para, Instituto de Ciencias Exatas, Maraba (Brazil); Centro Brasileiro de Pesquisas Fisicas-CBPF/MCTI, Rio de Janeiro (Brazil); Linhares, C.A. [Universidade do Estado do Rio de Janeiro, Instituto de Fisica, Rio de Janeiro (Brazil); Malbouisson, A.P.C. [Centro Brasileiro de Pesquisas Fisicas-CBPF/MCTI, Rio de Janeiro (Brazil); Malbouisson, J.M.C. [Universidade Federal da Bahia, Instituto de Fisica, Salvador (Brazil); Santana, A.E. [Universidade de Brasilia, Instituto de Fisica, Brasilia, DF (Brazil)

    2017-04-15

    We study effects coming from finite size, chemical potential and from a magnetic background on a massive version of a four-fermion interacting model. This is performed in four dimensions as an application of recent developments for dealing with field theories defined on toroidal spaces. We study effects of the magnetic field and chemical potential on the size-dependent phase structure of the model, in particular, how the applied magnetic field affects the size-dependent critical temperature. A connection with some aspects of the hadronic phase transition is established. (orig.)

  17. Potential application of population models in the European ecological risk assessment of chemicals. II. Review of models and their potential to address environmental protection aims.

    Science.gov (United States)

    Galic, Nika; Hommen, Udo; Baveco, J M Hans; van den Brink, Paul J

    2010-07-01

    Whereas current chemical risk assessment (RA) schemes within the European Union (EU) focus mainly on toxicity and bioaccumulation of chemicals in individual organisms, most protection goals aim at preserving populations of nontarget organisms rather than individuals. Ecological models are tools rarely recommended in official technical documents on RA of chemicals, but are widely used by researchers to assess risks to populations, communities and ecosystems. Their great advantage is the relatively straightforward integration of the sensitivity of species to chemicals, the mode of action and fate in the environment of toxicants, life-history traits of the species of concern, and landscape features. To promote the usage of ecological models in regulatory risk assessment, this study tries to establish whether existing, published ecological modeling studies have addressed or have the potential to address the protection aims and requirements of the chemical directives of the EU. We reviewed 148 publications, and evaluated and analyzed them in a database according to defined criteria. Published models were also classified in terms of 5 areas where their application would be most useful for chemical RA. All potential application areas are well represented in the published literature. Most models were developed to estimate population-level responses on the basis of individual effects, followed by recovery process assessment, both in individuals and at the level of metapopulations. We provide case studies for each of the proposed areas of ecological model application. The lack of clarity about protection goals in legislative documents made it impossible to establish a direct link between modeling studies and protection goals. Because most of the models reviewed here were not developed for regulatory risk assessment, there is great potential and a variety of ecological models in the published literature. (c) 2010 SETAC.

  18. Organization A Comprehensive System Of Insurance Coverage In The Potential Chemical And Biological Contamination Zone In Regions

    Directory of Open Access Journals (Sweden)

    Nina Vladimirovna Zaytseva

    2014-12-01

    Full Text Available The article provides a scientific rationale for an integrated approach to the provision of insurance coverage in the potential chemical and biological contamination zone. The following modern forms of chemical safety in the Russian Federation were considered: state reserve’s system, target program financing, state social insurance. The separate issue tackles the obligatory civil liability insurance for owners of dangerous objects. For improvement of the existing insurance protection system against emergency situations, risks were analyzed (shared on exogenous and endogenous. Among the exogenous risks including natural and climatic conditions of a region, its geographical arrangement, economic specialization, the seismic and terrorist risks were chosen and approaches to its solution were suggested. In endogenous risks’ group, the special focus is on wear and tear and obsolescence of hazardous chemical and biological object’s fixed assets. In case of high risk of an incident, it is suggested to increase in extent of insurance protection through self-insurance, a mutual insurance in the form of the organization of societies of a mutual insurance or the self-regulating organizations, and also development of voluntary insurance of a civil liability, both the owner of hazardous object, and regions of the Russian Federation and municipalities. The model of insurance coverage in the potential chemical and biological contamination zone is based on a differentiated approach to the danger level of the area. A matrix of adequate forms and types of insurance (required for insurance coverage of the population in the potential chemical and biological contamination zone was constructed. Proposed health risk management toolkit in the potential chemical and biological contamination zone will allow to use financial resources for chemical and biological safety in the regions more efficiently.

  19. Potential of plant growth promoting rhizobacteria and chemical fertilizers on soil enzymes and plant growth

    International Nuclear Information System (INIS)

    Nosheen, A.; Bano, A.

    2014-01-01

    The present investigation deals with the role of Plant Growth Promoting Rhizobacteria and chemical fertilizers alone or in combination on urease, invertase and phosphatase activities of rhizospheric soil and also on general impact on growth of safflower cvv. Thori and Saif-32. The PGPR (Azospirillum brasilense and Azotobacter vinelandii) were applied at 10/sup 6/ cells/mL as seed inoculation prior to sowing. Chemical fertilizers were applied at full (Urea 60 Kg ha/sup -1/ and Diammonium phosphate (DAP) 30 Kg ha/sup -1/), half (Urea 30 Kg ha/sup -1/ and DAP 15 Kg ha/sup -1/) and quarter doses (Urea 15 Kg ha-1 and DAP 7.5 Kg ha/sup -1/) during sowing. The chemical fertilizers and PGPR enhanced urease and invertase activities of soil. Presence of PGPR in combination with quarter and half doses of chemical fertilizers further augmented their effect on soil enzymes activities. The soil phosphatase activity was greater in Azospirillum and Azotobacter in combination with half dose of chemical fertilizers. Maximum increase in leaf melondialdehyde content was recorded in full dose of chemical fertilizers whereas coinoculation treatment exhibited significant reduction in cv. Thori. Half and quarter dose of chemical fertilizers increased the shoot length of safflower whereas maximum increase in leaf protein was recorded in Azotobacter in combination with full dose of chemical fertilizers. Root length was improved by Azospirillum and Azotobacter in combination with quarter dose of chemical fertilizers. Leaf area and chlorophyll contents were significantly improved by Azotobacter in combination with half dose of chemical fertilizers. It is inferred that PGPR can supplement 50 % chemical fertilizers for better plant growth and soil health. (author)

  20. Modelling the chemically aged and mixed aerosols over the eastern central Atlantic Ocean-potential impacts

    NARCIS (Netherlands)

    Astitha, M.; Kallos, G.; Spyrou, C.; O'Hirok, W.; Lelieveld, J.; Denier Gon, H.A.C. van der

    2010-01-01

    Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size

  1. Chemically aged and mixed aerosols over the Central Atlantic Ocean - Potential impacts

    NARCIS (Netherlands)

    Astitha, M.; Kallos, G.; Spyrou, C.; O'Hirok, W.; Lelieveld, J.; Denier Gon, H.A.C. van der

    2010-01-01

    Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size

  2. Redox Disrupting Potential of ToxCast™Chemicals Ranked by Activity in Mouse Embryonic Stem Cells

    Science.gov (United States)

    Little is known regarding the adverse outcome pathways responsible for developmental toxicity following exposure to chemicals. An evaluation of Toxoast™ Phase I chemicals in an adherent mouse embryonic stem cell (mESC) assay revealed a redox sensitive pathway that correlated with...

  3. REDOX DISRUPTING POTENTIAL OF TOXCAST CHEMICALS RANKED BY ACTIVITY IN MOUSE EMBRYONIC STEM CELLS

    Science.gov (United States)

    To gain insight regarding the adverse outcome pathways leading to developmental toxicity following exposure to chemicals, we evaluated ToxCast™ Phase I chemicals in an adherent mouse embryonic stem cell (mESC) assay and identified a redox sensitive pathway that correlated with al...

  4. Exploring the Potential for Using Inexpensive Natural Reagents Extracted from Plants to Teach Chemical Analysis

    Science.gov (United States)

    Hartwell, Supaporn Kradtap

    2012-01-01

    A number of scientific articles report on the use of natural extracts from plants as chemical reagents, where the main objective is to present the scientific applications of those natural plant extracts. The author suggests that natural reagents extracted from plants can be used as alternative low cost tools in teaching chemical analysis,…

  5. The potential role of Life Cycle Assessment in regulation of chemicals in the European Union

    DEFF Research Database (Denmark)

    Christensen, Frans Møller; Olsen, Stig Irving

    2003-01-01

    The regulation of chemicals in EU is undergoing substantial changes these years with implementation of the “REACH” system. Simultaneously, the concepts of LCA and Integrated Product Policy (IPP) are becoming increasingly integrated in European standardisation and regulatory activities. As a logical...... consequence, the European Chemicals Bureau (ECB) has enrolled in the OMNIITOX project with the clear aim of investigating possible applications of LCA in future EU regulation of chemicals. Implementation of REACH will expand and change the activities and services currently delivered by ECB as the focal point...... uses of LCA could be in overall priority setting (including non-chemical products) of environmental product policy and in standardisation work related to products/processes releasing chemicals to the environment. A number of methodological interactions between regulatory risk assessment and LCA as well...

  6. Non-Chemical Distant Cellular Interactions as a potential confounder of Cell Biology Experiments

    Directory of Open Access Journals (Sweden)

    Ashkan eFarhadi

    2014-10-01

    Full Text Available Distant cells can communicate with each other through a variety of methods. Two such methods involve electrical and/or chemical mechanisms. Non-chemical, distant cellular interactions may be another method of communication that cells can use to modify the behavior of other cells that are mechanically separated. Moreover, non-chemical, distant cellular interactions may explain some cases of confounding effects in Cell Biology experiments. In this article, we review non-chemical, distant cellular interactions studies to try to shed light on the mechanisms in this highly unconventional field of cell biology. Despite the existence of several theories that try to explain the mechanism of non-chemical, distant cellular interactions, this phenomenon is still speculative. Among candidate mechanisms, electromagnetic waves appear to have the most experimental support. In this brief article, we try to answer a few key questions that may further clarify this mechanism.

  7. Generalization of Penrose's helicity theorem for space-times with nonzero dual mass

    International Nuclear Information System (INIS)

    Magnon, A.

    1986-01-01

    An algebraic definition of the helicity operator H is proposed for vacuum stationary and asymptotically flat wormholes (i.e., space-times where the manifold of orbits of the stationary Killing field has S 2 x R topology). The definition avoids the use of momentum space or Fourier decomposition of the gravitational degrees of freedom into positive and negative frequency parts, and is essentially geared to emphasize the role of nontrivial topology. It is obtained via the introduction of a total spin vector S/sup α/ derived from the dual Bondi four-momentum *P/sup α/, both vectors originating in the presence of nontrivial homotopy groups. (Space-times with nonzero dual mass can be characterized by a conformal null boundary I having the topology of an S 1 fiber bundle over S 2 with possible identifications along the fiber: lens space: or equivalently vanishing Bondi--News.) It is shown that S/sup α/ is a constant multiple of P/sup α/, the total Bondi four-momentum, and if in addition the space-time admits a point at spacelike infinity, there is strong support for the past limit of S/sup α/ to be a null vector. This can be viewed as a generalization of Penrose's result on the Pauli--Lubanski vector for classical zero rest-mass particles. The helicity operator at null infinity is rooted in the topology and turns out to be essentially the Hodge duality operator(*). The notion of duality appears as a global concept. Under such conditions, self- and anti-self-dual modes of the Weyl curvature could be viewed as states originating in the nontrivial topology

  8. Should tsunami models use a nonzero initial condition for horizontal velocity?

    Science.gov (United States)

    Nava, G.; Lotto, G. C.; Dunham, E. M.

    2017-12-01

    Tsunami propagation in the open ocean is most commonly modeled by solving the shallow water wave equations. These equations require two initial conditions: one on sea surface height and another on depth-averaged horizontal particle velocity or, equivalently, horizontal momentum. While most modelers assume that initial velocity is zero, Y.T. Song and collaborators have argued for nonzero initial velocity, claiming that horizontal displacement of a sloping seafloor imparts significant horizontal momentum to the ocean. They show examples in which this effect increases the resulting tsunami height by a factor of two or more relative to models in which initial velocity is zero. We test this claim with a "full-physics" integrated dynamic rupture and tsunami model that couples the elastic response of the Earth to the linearized acoustic-gravitational response of a compressible ocean with gravity; the model self-consistently accounts for seismic waves in the solid Earth, acoustic waves in the ocean, and tsunamis (with dispersion at short wavelengths). We run several full-physics simulations of subduction zone megathrust ruptures and tsunamis in geometries with a sloping seafloor, using both idealized structures and a more realistic Tohoku structure. Substantial horizontal momentum is imparted to the ocean, but almost all momentum is carried away in the form of ocean acoustic waves. We compare tsunami propagation in each full-physics simulation to that predicted by an equivalent shallow water wave simulation with varying assumptions regarding initial conditions. We find that the initial horizontal velocity conditions proposed by Song and collaborators consistently overestimate the tsunami amplitude and predict an inconsistent wave profile. Finally, we determine tsunami initial conditions that are rigorously consistent with our full-physics simulations by isolating the tsunami waves (from ocean acoustic and seismic waves) at some final time, and backpropagating the tsunami

  9. Chemical characterisation and allelopathic potential of essential oils from leaves and rhizomes of white ginger

    Directory of Open Access Journals (Sweden)

    Cíntia Alvarenga Santos Fraga Miranda

    Full Text Available ABSTRACTEssential oils have the potential to be used as bioherbicides, and possess the advantage of their biodegradability, high structural diversity and reduced natural resistance to weeds. The essential oils of the leaves and rhizomes of Hedychium coronarium, an exotic invasive plant adapted to different regions of Brazil, were extracted by hydrodistillation and characterised chemically by Gas-Liquid Chromatography and Gas-Liquid Chromatography/Mass Spectrometry. Allelopathic activity was determined using methodologies that evaluate the effects of volatility and direct contact on seed germination and seedling vigour in the lettuce. The major constituents of the essential oil from the leaves were β-pinene (46.9%, α-pinene (19.2% and β-caryophyllene (13.2% and from the rhizomes, β-pinene (41.5%, 1.8-cineole (23.6% and α-pinene (13.1%. When analysing the volatile effects of the essential oils, it was seen that their concentration did not affect seedling first germination count or total germination. The essential oil from the rhizomes was more effective than the essential oil from the leaves in reducing seedling response for SGI, dry weight, and length of the roots and shoots. When evaluating the effect of direct contact with the essential oils, it was seen that both oils reduced the response of all the variables under evaluation, and that in addition, the oil from the rhizomes caused greater reductions than that from the leaves, again for all variables. These results can be attributed to the higher levels of monoterpenes present in the essential oil from the rhizomes, mainly the presence of 1.8-cineole.

  10. Potential of an ensemble Kalman smoother for stratospheric chemical-dynamical data assimilation

    Directory of Open Access Journals (Sweden)

    Thomas Milewski

    2013-02-01

    Full Text Available A new stratospheric ensemble Kalman smoother (EnKS system is introduced, and the potential of assimilating posterior stratospheric observations to better constrain the whole model state at analysis time is investigated. A set of idealised perfect-model Observation System Simulation Experiments (OSSE assimilating synthetic limb-sounding temperature or ozone retrievals are performed with a chemistry–climate model. The impact during the analysis step is characterised in terms of the root mean square error reduction between the forecast state and the analysis state. The performances of (1 a fixed-lag EnKS assimilating observations spread over 48 hours and (2 an ensemble Kalman Filter (EnKF assimilating a denser network of observations are compared with a reference EnKF. The ozone assimilation with EnKS shows a significant additional reduction of analysis error of the order of 10% for dynamical and chemical variables in the extratropical upper troposphere lower stratosphere (UTLS and Polar Vortex regions when compared to the reference EnKF. This reduction has similar magnitude to the one achieved by the denser-network EnKF assimilation. Similarly, the temperature assimilation with EnKS significantly decreases the error in the UTLS for the wind variables like the denser-network EnKF assimilation. However, the temperature assimilation with EnKS has little or no significant impact on the temperature and ozone analyses, whereas the denser-network EnKF shows improvement with respect to the reference EnKF. The different analysis impacts from the assimilation of current and posterior ozone observations indicate the capacity of time-lagged background-error covariances to represent temporal interactions up to 48 hours between variables during the ensemble data assimilation analysis step, and the possibility to use posterior observations whenever additional current observations are unavailable. The possible application of the EnKS for reanalyses is

  11. Chemical Contaminants Associated with Palm Wine from Nigeria Are Potential Food Safety Hazards

    Directory of Open Access Journals (Sweden)

    Ogueri Nwaiwu

    2017-03-01

    Full Text Available Recent analysis of palm wine, a traditional drink fermented mainly by yeasts, revealed the presence of several chemicals that were not products of yeast fermentation. The chemicals included styrene, benzene, trimethyldioxolane, dichloromethane, methylene fluoride, dichloroethanol, benzylisoquinoline and tetraacetyl-d-xylonic nitrile. A review of the concentrations of these compounds in palm wine found that the benzene concentrations in all samples reviewed ranged from 56–343 ppm and were within permissible limits, whereas the styrene values (1505–5614 ppm in all the palm wine samples evaluated were well over the recommended concentration that is immediately dangerous to life or health. Other chemical compounds evaluated varied according to location or sample source. The concentrations obtained are estimates only and a quantitative study needs to be carried out before the impact of these chemicals on health is evaluated. A search on The PubChem Project, the open chemical database, showed the description, properties and uses of these chemicals. Further searches carried out within other databases like PubMed, Scopus and Google Scholar, using each chemical’s name as a search term, showed possible hazards and adverse health conditions caused by these chemicals, especially styrene, benzene and dichloromethane. The point at which the chemicals are introduced into the drink is still not clear and requires further investigation. The chemicals can be hazardous to humans and there is need to establish and maintain a system that can guarantee permissible levels in the drink. This can be carried out using concentrations of the chemicals that are already known to be immediately dangerous to life or health as a reference point.

  12. Prediction of the contact sensitizing potential of chemicals using analysis of gene expression changes in human THP-1 monocytes.

    Science.gov (United States)

    Arkusz, Joanna; Stępnik, Maciej; Sobala, Wojciech; Dastych, Jarosław

    2010-11-10

    The aim of this study was to find differentially regulated genes in THP-1 monocytic cells exposed to sensitizers and nonsensitizers and to investigate if such genes could be reliable markers for an in vitro predictive method for the identification of skin sensitizing chemicals. Changes in expression of 35 genes in the THP-1 cell line following treatment with chemicals of different sensitizing potential (from nonsensitizers to extreme sensitizers) were assessed using real-time PCR. Verification of 13 candidate genes by testing a large number of chemicals (an additional 22 sensitizers and 8 nonsensitizers) revealed that prediction of contact sensitization potential was possible based on evaluation of changes in three genes: IL8, HMOX1 and PAIMP1. In total, changes in expression of these genes allowed correct detection of sensitization potential of 21 out of 27 (78%) test sensitizers. The gene expression levels inside potency groups varied and did not allow estimation of sensitization potency of test chemicals. Results of this study indicate that evaluation of changes in expression of proposed biomarkers in THP-1 cells could be a valuable model for preliminary screening of chemicals to discriminate an appreciable majority of sensitizers from nonsensitizers. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

  13. Simulation of uranium transport with variable temperature and oxidation potential: The computer program THCC [Thermo-Hydro-Chemical Coupling

    International Nuclear Information System (INIS)

    Carnahan, C.L.

    1986-12-01

    A simulator of reactive chemical transport has been constructed with the capabilities of treating variable temperatures and variable oxidation potentials within a single simulation. Homogeneous and heterogeneous chemical reactions are simulated at temperature-dependent equilibrium, and changes of oxidation states of multivalent elements can be simulated during transport. Chemical mass action relations for formation of complexes in the fluid phase are included explicitly within the partial differential equations of transport, and a special algorithm greatly simplifies treatment of reversible precipitation of solid phases. This approach allows direct solution of the complete set of governing equations for concentrations of all aqueous species and solids affected simultaneously by chemical and physical processes. Results of example simulations of transport, along a temperature gradient, of uranium solution species under conditions of varying pH and oxidation potential and with reversible precipitation of uraninite and coffinite are presented. The examples illustrate how inclusion of variable temperature and oxidation potential in numerical simulators can enhance understanding of the chemical mechanisms affecting migration of multivalent waste elements

  14. Assessing potential forest and steel inter-industry residue utilisation by sequential chemical extraction

    Energy Technology Data Exchange (ETDEWEB)

    Makela, M.

    2012-10-15

    Traditional process industries in Finland and abroad are facing an emerging waste disposal problem due recent regulatory development which has increased the costs of landfill disposal and difficulty in acquiring new sites. For large manufacturers, such as the forest and ferrous metals industries, symbiotic cooperation of formerly separate industrial sectors could enable the utilisation waste-labeled residues in manufacturing novel residue-derived materials suitable for replacing commercial virgin alternatives. Such efforts would allow transforming the current linear resource use and disposal models to more cyclical ones and thus attain savings in valuable materials and energy resources. The work described in this thesis was aimed at utilising forest and carbon steel industry residues in the experimental manufacture of novel residue-derived materials technically and environmentally suitable for amending agricultural or forest soil properties. Single and sequential chemical extractions were used to compare the pseudo-total concentrations of trace elements in the manufactured amendment samples to relevant Finnish statutory limit values for the use of fertilizer products and to assess respective potential availability under natural conditions. In addition, the quality of analytical work and the suitability of sequential extraction in the analysis of an industrial solid sample were respectively evaluated through the analysis of a certified reference material and by X-ray diffraction of parallel sequential extraction residues. According to the acquired data, the incorporation of both forest and steel industry residues, such as fly ashes, lime wastes, green liquor dregs, sludges and slags, led to amendment liming capacities (34.9-38.3%, Ca equiv., d.w.) comparable to relevant commercial alternatives. Only the first experimental samples showed increased concentrations of pseudo-total cadmium and chromium, of which the latter was specified as the trivalent Cr(III). Based on

  15. Open Innovation Drug Discovery (OIDD): a potential path to novel therapeutic chemical space.

    Science.gov (United States)

    Alvim-Gaston, Maria; Grese, Timothy; Mahoui, Abdelaziz; Palkowitz, Alan D; Pineiro-Nunez, Marta; Watson, Ian

    2014-01-01

    The continued development of computational and synthetic methods has enabled the enumeration or preparation of a nearly endless universe of chemical structures. Nevertheless, the ability of this chemical universe to deliver small molecules that can both modulate biological targets and have drug-like physicochemical properties continues to be a topic of interest to the pharmaceutical industry and academic researchers alike. The chemical space described by public, commercial, in-house and virtual compound collections has been interrogated by multiple approaches including biochemical, cellular and virtual screening, diversity analysis, and in-silico profiling. However, current drugs and known chemical probes derived from these efforts are contained within a remarkably small volume of the predicted chemical space. Access to more diverse classes of chemical scaffolds that maintain the properties relevant for drug discovery is certainly needed to meet the increasing demands for pharmaceutical innovation. The Lilly Open Innovation Drug Discovery platform (OIDD) was designed to tackle barriers to innovation through the identification of novel molecules active in relevant disease biology models. In this article we will discuss several computational approaches towards describing novel, biologically active, drug-like chemical space and illustrate how the OIDD program may facilitate access to previously untapped molecules that may aid in the search for innovative pharmaceuticals.

  16. Ab Initio Thermodynamic Modeling of Electrified Metal–Oxide Interfaces: Consistent Treatment of Electronic and Ionic Chemical Potentials

    DEFF Research Database (Denmark)

    Zeng, Zhenhua; Hansen, Martin Hangaard; Greeley, Jeffrey Philip

    2014-01-01

    . In this paper we present a scheme to determine the metal–oxide interface structure at a given set of these environmental parameters based on quantum chemical calculations. As an illustration we determine the structure of a Ni-YSZ anode as a function of electrode potential at 0 and 1000 K. We further describe...

  17. Human Pluripotent Stem Cell-Based Assay Predicts Developmental Toxicity Potential of ToxCast Chemicals (ACT meeting)

    Science.gov (United States)

    Worldwide initiatives to screen for toxicity potential among the thousands of chemicals currently in use require inexpensive and high-throughput in vitro models to meet their goals. The devTOX quickPredict platform is an in vitro human pluripotent stem cell-based assay used to as...

  18. Key study on the potential of hydrazine bisborane for solid- and liquid-state chemical hydrogen storage.

    Science.gov (United States)

    Pylypko, Sergii; Petit, Eddy; Yot, Pascal G; Salles, Fabrice; Cretin, Marc; Miele, Philippe; Demirci, Umit B

    2015-05-04

    Hydrazine bisborane N2H4(BH3)2 (HBB; 16.8 wt %) recently re-emerged as a potential hydrogen storage material. However, such potential is controversial: HBB was seen as a hazardous compound up to 2010, but now it would be suitable for hydrogen storage. In this context, we focused on fundamentals of HBB because they are missing in the literature and should help to shed light on its effective potential while taking into consideration any risk. Experimental/computational methods were used to get a complete characterization data sheet, including, e.g., XRD, NMR, FTIR, Raman, TGA, and DSC. From the reported results and discussion, it is concluded that HBB has potential in the field of chemical hydrogen storage given that both thermolytic and hydrolytic dehydrogenations were analyzed. In solid-state chemical hydrogen storage, it cannot be used in the pristine state (risk of explosion during dehydrogenation) but can be used for the synthesis of derivatives with improved dehydrogenation properties. In liquid-state chemical hydrogen storage, it can be studied for room-temperature dehydrogenation, but this requires the development of an active and selective metal-based catalyst. HBB is a thus a candidate for chemical hydrogen storage.

  19. Assessment of the technical and economic potentials of biomass use for the production of steam, chemicals and polymers

    NARCIS (Netherlands)

    Saygin, D.; Gielen, D. J.; Draeck, M.; Worrell, E.; Patel, M. K.

    2014-01-01

    Fossil fuel substitution with biomass is one of the measures to reduce carbon dioxide (CO2) emissions. This paper estimates the cost-effectiveness of raising industrial steam and producing materials (i.e. chemicals, polymers) from biomass. We quantify their long-term global potentials in terms of

  20. On the chiral perturbation theory for two-flavor two-color QCD at finite chemical potential

    Czech Academy of Sciences Publication Activity Database

    Brauner, Tomáš

    2006-01-01

    Roč. 21, č. 7 (2006), s. 559-569 ISSN 0217-7323 R&D Projects: GA ČR(CZ) GD202/05/H003 Institutional research plan: CEZ:AV0Z10480505 Keywords : two-color QCD * chiral perturbation theory * chemical potential Subject RIV: BE - Theoretical Physics Impact factor: 1.564, year: 2006

  1. Chemical Potential for the Interacting Classical Gas and the Ideal Quantum Gas Obeying a Generalized Exclusion Principle

    Science.gov (United States)

    Sevilla, F. J.; Olivares-Quiroz, L.

    2012-01-01

    In this work, we address the concept of the chemical potential [mu] in classical and quantum gases towards the calculation of the equation of state [mu] = [mu](n, T) where n is the particle density and "T" the absolute temperature using the methods of equilibrium statistical mechanics. Two cases seldom discussed in elementary textbooks are…

  2. Osmotic Pressure of Aqueous Electrolyte Solutions via Molecular Simulations of Chemical Potentials: Application to NaCl.

    Czech Academy of Sciences Publication Activity Database

    Smith, W.R.; Moučka, F.; Nezbeda, Ivo

    2016-01-01

    Roč. 407, Sl (2016), s. 76-83 ISSN 0378-3812 Grant - others:NSERC(CA) OGP1041 Institutional support: RVO:67985858 Keywords : osmotic pressure * chemical potential * molecular simulation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.473, year: 2016

  3. Chiral phase transition at finite chemical potential in 2 +1 -flavor soft-wall anti-de Sitter space QCD

    Science.gov (United States)

    Bartz, Sean P.; Jacobson, Theodore

    2018-04-01

    The phase transition from hadronic matter to chirally symmetric quark-gluon plasma is expected to be a rapid crossover at zero quark chemical potential (μ ), becoming first order at some finite value of μ , indicating the presence of a critical point. Using a three-flavor soft-wall model of anti-de Sitter/QCD, we investigate the effect of varying the light and strange quark masses on the order of the chiral phase transition. At zero quark chemical potential, we reproduce the Columbia Plot, which summarizes the results of lattice QCD and other holographic models. We then extend this holographic model to examine the effects of finite quark chemical potential. We find that the the chemical potential does not affect the critical line that separates first-order from rapid crossover transitions. This excludes the possibility of a critical point in this model, suggesting that a different setup is necessary to reproduce all the features of the QCD phase diagram.

  4. Does chemical aposematic (warning) signaling occur between host plants and their potential parasitic plants?

    Science.gov (United States)

    Lev-Yadun, Simcha

    2013-07-01

    Aposematism (warning) signaling is a common defensive mechanism toward predatory or herbivorous animals, i.e., interactions between different trophic levels. I propose that it should be considered at least as a working hypothesis that chemical aposematism operates between certain host plants and their plant predators, parasitic plants, and that although they are also plants, they belong to a higher trophic level. Specific host plant genotypes emit known repelling chemical signals toward parasitic plants, which reduce the level of, slow the directional parasite growth (attack) toward the signaling hosts, or even cause parasitic plants to grow away from them in response to these chemicals. Chemical host aposematism toward parasitic plants may be a common but overlooked defense from parasitic plants.

  5. Antibacterial activity of the sponge Suberites domuncula and its primmorphs: Potential basis for epibacterial chemical defense

    Digital Repository Service at National Institute of Oceanography (India)

    Thakur, N; Hentschel, U.; Krasko, A; Pabel, C; Anil, A.C; Mueller, W.E.G.

    The epibacterial chemical defense of the marine sponge Suberites domuncula was explored by screening sponge extract, sponge primmorph (3-D aggregates containing proliferating cells) extract and sponge-associated as well as primmorph...

  6. Data Quality Objectives Workbook for Assessing Chemical Vulnerability Potential in REDOX and U Plants

    International Nuclear Information System (INIS)

    Bauer, R. G.

    1999-01-01

    The purpose of this data quality objective workbook is to present the rationale for selecting the sampling and characterization strategy that supports the assessment of the chemical vulnerabilities of the five tanks. Since characterization of the tanks' contents is likely to be expensive, a secondary goal was established to characterize the tank contents for proper waste designation and disposal at the same time the tanks are characterized for chemical vulnerability

  7. Discrete-Time Nonzero-Sum Games for Multiplayer Using Policy-Iteration-Based Adaptive Dynamic Programming Algorithms.

    Science.gov (United States)

    Zhang, Huaguang; Jiang, He; Luo, Chaomin; Xiao, Geyang

    2017-10-01

    In this paper, we investigate the nonzero-sum games for a class of discrete-time (DT) nonlinear systems by using a novel policy iteration (PI) adaptive dynamic programming (ADP) method. The main idea of our proposed PI scheme is to utilize the iterative ADP algorithm to obtain the iterative control policies, which not only ensure the system to achieve stability but also minimize the performance index function for each player. This paper integrates game theory, optimal control theory, and reinforcement learning technique to formulate and handle the DT nonzero-sum games for multiplayer. First, we design three actor-critic algorithms, an offline one and two online ones, for the PI scheme. Subsequently, neural networks are employed to implement these algorithms and the corresponding stability analysis is also provided via the Lyapunov theory. Finally, a numerical simulation example is presented to demonstrate the effectiveness of our proposed approach.

  8. Chemical potential pinning due to equilibrium electron transfer at metal/C{sub 60}-doped polymer interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Heller, C.M.; Campbell, I.H.; Smith, D.L. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Barashkov, N.N.; Ferraris, J.P. [The University of Texas at Dallas, Richardson, Texas 75080 (United States)

    1997-04-01

    We report electroabsorption measurements of the built-in electrostatic potential in metal/C{sub 60}-doped polymer/metal structures to investigate chemical potential pinning due to equilibrium electron transfer from a metal contact to the electron acceptor energy level of C{sub 60} molecules in the polymer film. The built-in potentials of a series of structures employing thin films of both undoped and C{sub 60}-doped poly[2-methoxy, 5-(2{sup {prime}}-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were measured. For undoped MEH-PPV, which has an energy gap of about 2.4 eV, the maximum built-in potential is about 2.1 eV, whereas for C{sub 60}-doped MEH-PPV the maximum built-in potential decreases to 1.5 eV. Electron transfer to the C{sub 60} molecules close to the metal interface pins the chemical potential of the metal contact near the electron acceptor energy level of C{sub 60} and decreases the built-in potential of the structure. From the systematic dependence of the built-in potential on the metal work function we find that the electron acceptor energy level of C{sub 60} in MEH-PPV is about 1.7 eV above the hole polaron energy level of MEH-PPV. {copyright} {ital 1997 American Institute of Physics.}

  9. Profiling of the Tox21 Chemical Collection for Mitochondrial Function to Identify Compounds that Acutely Decrease Mitochondrial Membrane Potential

    Science.gov (United States)

    Attene-Ramos, Matias S.; Huang, Ruili; Michael, Sam; Witt, Kristine L.; Richard, Ann; Tice, Raymond R.; Simeonov, Anton; Austin, Christopher P.

    2014-01-01

    Background: Mitochondrial dysfunction has been implicated in the pathogenesis of a variety of disorders including cancer, diabetes, and neurodegenerative and cardiovascular diseases. Understanding whether different environmental chemicals and druglike molecules impact mitochondrial function represents an initial step in predicting exposure-related toxicity and defining a possible role for such compounds in the onset of various diseases. Objectives: We sought to identify individual chemicals and general structural features associated with changes in mitochondrial membrane potential (MMP). Methods: We used a multiplexed [two end points in one screen; MMP and adenosine triphosphate (ATP) content] quantitative high throughput screening (qHTS) approach combined with informatics tools to screen the Tox21 library of 10,000 compounds (~ 8,300 unique chemicals) at 15 concentrations each in triplicate to identify chemicals and structural features that are associated with changes in MMP in HepG2 cells. Results: Approximately 11% of the compounds (913 unique compounds) decreased MMP after 1 hr of treatment without affecting cell viability (ATP content). In addition, 309 compounds decreased MMP over a concentration range that also produced measurable cytotoxicity [half maximal inhibitory concentration (IC50) in MMP assay/IC50 in viability assay ≤ 3; p Tice RR, Simeonov A, Austin CP, Xia M. 2015. Profiling of the Tox21 chemical collection for mitochondrial function to identify compounds that acutely decrease mitochondrial membrane potential. Environ Health Perspect 123:49–56; http://dx.doi.org/10.1289/ehp.1408642 PMID:25302578

  10. A comparison of measured radionuclide release rates from Three Mile Island Unit-2 core debris for different oxygen chemical potentials

    International Nuclear Information System (INIS)

    Baston, V.F.; Hofstetter, K.J.; Ryan, R.F.

    1987-01-01

    Chemical and radiochemical analyses of reactor coolant samples taken during defueling of the Three Mile Island Unit-2 (TMI-2) reactor provide relevant data to assist in understanding the solution chemistry of the radionuclides retained within the TMI-2 reactor coolant system. Hydrogen peroxide was added to various plant systems to provide disinfection for microbial contamination and has provided the opportunity to observe radionuclide release under different oxygen chemical potentials. A comparison of the radionuclide release rates with and without hydrogen peroxide has been made for these separate but related cases, i.e., the fuel transfer canal and connecting spent-fuel pool A with the TMI-2 reactor plenum in the fuel transfer canal, core debris grab sample laboratory experiments, and the reactor vessel fluid and associated core debris. Correlation and comparison of these data indicate a physical parameter dependence (surface-to-volume ratio) affecting all radionuclide release; however, selected radionuclides also demonstrate a chemical dependence release under the different oxygen chemical potentials. Chemical and radiochemical analyses of reactor coolant samples taken during defueling of the Three Mile Island Unit-2 (TMI-2) reactor provide relevant data to assist in understanding the solution chemistry of the radionuclides retained within the TMI-2 reactor coolant system

  11. Chemical Ecology of the Colorado Potato Beetle, Leptinotarsa decemlineata (Say (Coleoptera: Chrysomelidae, and Potential for Alternative Control Methods

    Directory of Open Access Journals (Sweden)

    François J. Verheggen

    2012-12-01

    Full Text Available The Colorado potato beetle (CPB has been a major insect pest to potato farming for over 150 years and various control methods have been established to reduce its impact on potato fields. Crop rotation and pesticide use are currently the most widely used approaches, although alternative methods are being developed. Here we review the role of various volatile and nonvolatile chemicals involved in behavior changes of CPB that may have potential for their control. First, we describe all volatile and nonvolatile chemicals involved in host plant localization and acceptance by CPB beetles, including glycoalcaloids and host plant volatiles used as kairomones. In the second section, we present the chemical signals used by CPB in intraspecific communication, including sex and aggregation pheromones. Some of these chemicals are used by natural enemies of CPBs to locate their prey and are presented in the third section. The last section of this review is devoted a discussion of the potential of some natural chemicals in biological control of CPB and to approaches that already reached efficient field applications.

  12. Potential for MERLIN-Expo, an advanced tool for higher tier exposure assessment, within the EU chemical legislative frameworks

    International Nuclear Information System (INIS)

    Suciu, Nicoleta; Tediosi, Alice; Ciffroy, Philippe; Altenpohl, Annette; Brochot, Céline; Verdonck, Frederik; Ferrari, Federico; Giubilato, Elisa; Capri, Ettore; Fait, Gabriella

    2016-01-01

    MERLIN-Expo merges and integrates advanced exposure assessment methodologies, allowing the building of complex scenarios involving several pollution sources and targets. The assessment of exposure and risks to human health from chemicals is of major concern for policy and ultimately benefits all citizens. The development and operational fusion of the advanced exposure assessment methodologies envisaged in the MERLIN-Expo tool will have a significant impact in the long term on several policies dealing with chemical safety management. There are more than 30 agencies in Europe related to exposure and risk evaluation of chemicals, which have an important role in implementing EU policies, having especially tasks of technical, scientific, operational and/or regulatory nature. The main purpose of the present paper is to introduce MERLIN-Expo and to highlight its potential for being effectively integrated within the group of tools available to assess the risk and exposure of chemicals for EU policy. The main results show that the tool is highly suitable for use in site-specific or local impact assessment, with minor modifications it can also be used for Plant Protection Products (PPPs), biocides and REACH, while major additions would be required for a comprehensive application in the field of consumer and worker exposure assessment. - Highlights: • Exposure and risk evaluation of chemicals • Coupling environmental exposure and pharmacokinetic models • MERLIN-expo as a higher tier exposure tool • MERLIN-expo potential application in EU chemical regulations • EU legislations and policies related to risk assessment and management of chemicals

  13. Potential for MERLIN-Expo, an advanced tool for higher tier exposure assessment, within the EU chemical legislative frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Suciu, Nicoleta, E-mail: nicoleta.suciu@unicatt.it [Università Cattolica del Sacro Cuore, 29122 Piacenza (Italy); Tediosi, Alice [Aeiforia Srl, 29027 Gariga di Podenzano (PC) (Italy); Ciffroy, Philippe [Electricité de France (EDF) R& D, National Hydraulic and Environment Laboratory, 6 quai Watier, 78400 Chatou (France); Altenpohl, Annette [Österreichisches Normungsinstitut/Austrian Standards Institute, Heinestraße 38, 1020 Wien (Austria); Brochot, Céline [INERIS, Parc ALATA, BP2, 60550 Verneuil en Halatte (France); Verdonck, Frederik [ARCHE cvba, Liefkensstraat 35d, 9032 Gent-Wondelgem (Belgium); Ferrari, Federico [Aeiforia Srl, 29027 Gariga di Podenzano (PC) (Italy); Giubilato, Elisa [University Ca Foscari Venice, Department of Environmental Sciences, Informatics and Statistics, via Torino 155, 30172 Mestre-Venice (Italy); Capri, Ettore [Università Cattolica del Sacro Cuore, 29122 Piacenza (Italy); Fait, Gabriella [EFSA, via Carlo Magno 1/a, 43126 Parma (Italy)

    2016-08-15

    MERLIN-Expo merges and integrates advanced exposure assessment methodologies, allowing the building of complex scenarios involving several pollution sources and targets. The assessment of exposure and risks to human health from chemicals is of major concern for policy and ultimately benefits all citizens. The development and operational fusion of the advanced exposure assessment methodologies envisaged in the MERLIN-Expo tool will have a significant impact in the long term on several policies dealing with chemical safety management. There are more than 30 agencies in Europe related to exposure and risk evaluation of chemicals, which have an important role in implementing EU policies, having especially tasks of technical, scientific, operational and/or regulatory nature. The main purpose of the present paper is to introduce MERLIN-Expo and to highlight its potential for being effectively integrated within the group of tools available to assess the risk and exposure of chemicals for EU policy. The main results show that the tool is highly suitable for use in site-specific or local impact assessment, with minor modifications it can also be used for Plant Protection Products (PPPs), biocides and REACH, while major additions would be required for a comprehensive application in the field of consumer and worker exposure assessment. - Highlights: • Exposure and risk evaluation of chemicals • Coupling environmental exposure and pharmacokinetic models • MERLIN-expo as a higher tier exposure tool • MERLIN-expo potential application in EU chemical regulations • EU legislations and policies related to risk assessment and management of chemicals.

  14. Endocrine-Disrupting Chemicals and Oil and Natural Gas Operations: Potential Environmental Contamination and Recommendations to Assess Complex Environmental Mixtures.

    Science.gov (United States)

    Kassotis, Christopher D; Tillitt, Donald E; Lin, Chung-Ho; McElroy, Jane A; Nagel, Susan C

    2016-03-01

    Hydraulic fracturing technologies, developed over the last 65 years, have only recently been combined with horizontal drilling to unlock oil and gas reserves previously deemed inaccessible. Although these technologies have dramatically increased domestic oil and natural gas production, they have also raised concerns for the potential contamination of local water supplies with the approximately 1,000 chemicals that are used throughout the process, including many known or suspected endocrine-disrupting chemicals. We discuss the need for an endocrine component to health assessments for drilling-dense regions in the context of hormonal and antihormonal activities for chemicals used. We discuss the literature on a) surface and groundwater contamination by oil and gas extraction operations, and b) potential human exposure, particularly in the context of the total hormonal and antihormonal activities present in surface and groundwater from natural and anthropogenic sources; we also discuss initial analytical results and critical knowledge gaps. In light of the potential for environmental release of oil and gas chemicals that can disrupt hormone receptor systems, we recommend methods for assessing complex hormonally active environmental mixtures. We describe a need for an endocrine-centric component for overall health assessments and provide information supporting the idea that using such a component will help explain reported adverse health trends as well as help develop recommendations for environmental impact assessments and monitoring programs.

  15. A new cell-based method for assessing the eye irritation potential of chemicals: an alternative to the Draize test.

    Science.gov (United States)

    Cho, Sun-A; An, Susun; Lee, Eunyoung; Shin, Kyeho; Cho, Jun-Cheol; Lee, Tae Ryong

    2012-07-20

    Using a human corneal cell line (HCE-T cells) and 2 evaluation criteria, we developed a new alternative method to assess the eye irritation potential of chemicals. We exposed HCE-T cells to different concentrations of 38 chemicals for 1h and measured relative cell viability (RCV) as an endpoint at each concentration. Using the RCV values, we calculated the RCV50. We also exposed HCE-T cells to 3 fixed concentrations of the 38 chemicals (5%, 0.5%, and 0.05%) for 1h and measured the RCV at each concentration. Using the RCV values at 5%, 0.5%, and 0.05%, we developed a new criterion for eye irritation potential (total eye irritation score, TEIS) and estimated the ocular irritancy. We then assessed the correlation of the results of RCV50 and TEIS with those of the Draize rabbit eye irritation. Both the RCV50 and TEIS results exhibited good positive correlations (sensitivity: 80.77%, specificity: 83.33%, and accuracy: 81.58% for TEIS; sensitivity: 73.08-76.92%, specificity: 75.00%, and accuracy: 73.68-76.32% for RCV50). We conclude that the new in vitro model using HCE-T cells is a good alternative evaluation model for the prediction of the eye irritation potential of chemicals. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

  16. Endocrine-disrupting chemicals and oil and natural gas operations: Potential environmental contamination and recommendations to assess complex environmental mixtures

    Science.gov (United States)

    Kassotis, Christopher D.; Tillitt, Donald E.; Lin, Chung-Ho; McElroy, Jane A.; Nagel, Susan C.

    2016-01-01

    Background: Hydraulic fracturing technologies, developed over the last 65 years, have only recently been combined with horizontal drilling to unlock oil and gas reserves previously deemed inaccessible. While these technologies have dramatically increased domestic oil and natural gas production, they have also raised concerns for the potential contamination of local water supplies with the approximately 1,000 chemicals used throughout the process, including many known or suspected endocrine-disrupting chemicals.Objectives: We discuss the need for an endocrine component to health assessments for drilling-dense regions in the context of hormonal and anti-hormonal activities for chemicals used.Methods: We discuss the literature on 1) surface and ground water contamination by oil and gas extraction operations, and 2) potential human exposure, particularly in context of the total hormonal and anti-hormonal activities present in surface and ground water from natural and anthropogenic sources, with initial analytical results and critical knowledge gaps discussed.Discussion: In light of the potential for environmental release of oil and gas chemicals that can disrupt hormone receptor systems, we recommend methods for assessing complex hormonally active environmental mixtures.Conclusions: We describe a need for an endocrine-centric component for overall health assessments and provide supporting information that using this may help explain reported adverse health trends as well as help develop recommendations for environmental impact assessments and monitoring programs.

  17. Maternal Chemical and Drug Intolerances: Potential Risk Factors for Autism and Attention Deficit Hyperactivity Disorder (ADHD).

    Science.gov (United States)

    Heilbrun, Lynne P; Palmer, Raymond F; Jaen, Carlos R; Svoboda, Melissa D; Perkins, Jimmy; Miller, Claudia S

    2015-01-01

    The aim of this study was to assess whether chemically intolerant women are at greater risk for having a child with autism spectrum disorders (ASD) or attention deficit hyperactivity disorder (ADHD). We conducted a case-control study of chemical intolerance among mothers of children with ASD (n = 282) or ADHD (n = 258) and children without these disorders (n = 154). Mothers participated in an online survey consisting of a validated chemical intolerance screening instrument, the Quick Environmental Exposure and Sensitivity Inventory (QEESI). Cases and controls were characterized by parental report of a professional diagnosis. We used a one-way, unbalanced analysis of variance to compare means across the 3 groups. Both mothers of children with ASD or ADHD had significantly higher mean chemical intolerance scores than did mothers of controls, and they were more likely to report adverse reactions to drugs. Chemically intolerant mothers were 3 times more likely (odds ratio, 3.01; 95% confidence interval, 1.50-6.02) to report having a child with autism or 2.3 times more likely (odds ratio, 2.3; 95% confidence interval, 1.12-5.04) to report a child with ADHD. Relative to controls, these mothers report their children are more prone to allergies (P Family Medicine.

  18. Marine chemical technology and sensors for marine waters: potentials and limits.

    Science.gov (United States)

    Moore, Tommy S; Mullaugh, Katherine M; Holyoke, Rebecca R; Madison, Andrew S; Yücel, Mustafa; Luther, George W

    2009-01-01

    A significant need exists for in situ sensors that can measure chemical species involved in the major processes of primary production (photosynthesis and chemosynthesis) and respiration. Some key chemical species are O2, nutrients (N and P), micronutrients (metals), pCO2, dissolved inorganic carbon (DIC), pH, and sulfide. Sensors need to have excellent detection limits, precision, selectivity, response time, a large dynamic concentration range, low power consumption, robustness, and less variation of instrument response with temperature and pressure, as well as be free from fouling problems (biological, physical, and chemical). Here we review the principles of operation of most sensors used in marine waters. We also show that some sensors can be used in several different oceanic environments to detect the target chemical species, whereas others are useful in only one environment because of various limitations. Several sensors can be used truly in situ, whereas many others involve water brought into a flow cell via tubing to the analyzer in the environment or aboard ship. Multi-element sensors that measure many chemical species in the same water mass should be targeted for further development.

  19. Non-Chemical Stressors and Cumulative Risk Assessment: An Overview of Current Initiatives and Potential Air Pollutant Interactions

    Science.gov (United States)

    Lewis, Ari S.; Sax, Sonja N.; Wason, Susan C.; Campleman, Sharan L.

    2011-01-01

    Regulatory agencies are under increased pressure to consider broader public health concerns that extend to multiple pollutant exposures, multiple exposure pathways, and vulnerable populations. Specifically, cumulative risk assessment initiatives have stressed the importance of considering both chemical and non-chemical stressors, such as socioeconomic status (SES) and related psychosocial stress, in evaluating health risks. The integration of non-chemical stressors into a cumulative risk assessment framework has been largely driven by evidence of health disparities across different segments of society that may also bear a disproportionate risk from chemical exposures. This review will discuss current efforts to advance the field of cumulative risk assessment, highlighting some of the major challenges, discussed within the construct of the traditional risk assessment paradigm. Additionally, we present a summary of studies of potential interactions between social stressors and air pollutants on health as an example of current research that supports the incorporation of non-chemical stressors into risk assessment. The results from these studies, while suggestive of possible interactions, are mixed and hindered by inconsistent application of social stress indicators. Overall, while there have been significant advances, further developments across all of the risk assessment stages (i.e., hazard identification, exposure assessment, dose-response, and risk characterization) are necessary to provide a scientific basis for regulatory actions and effective community interventions, particularly when considering non-chemical stressors. A better understanding of the biological underpinnings of social stress on disease and implications for chemical-based dose-response relationships is needed. Furthermore, when considering non-chemical stressors, an appropriate metric, or series of metrics, for risk characterization is also needed. Cumulative risk assessment research will benefit

  20. Potential of Palm Olein as Green Lubricant Source: Lubrication Analysis and Chemical Characterisation

    International Nuclear Information System (INIS)

    Darfizzi Derawi; Jumat Salimon

    2014-01-01

    Palm olein (PO o ) is widely used as edible oil in tropical countries. The lubrication properties and chemical compositions of PO o being considered to be used as renewable raw material for bio lubricant synthesis. PO o is suitable to be used directly as bio lubricant for medium temperature industrial applications. Palm olein has good viscosity index, oxidative stability, flash and fire point as a lubricant source. PO o contains unsaturated triacylglycerols (TAG): Palmitin-Olein-Olein, POO (33.3 %), Palmitin-Olein-Palmitin, POP (29.6 %), which are very important to produce good lubricant properties. This unsaturated bond is preferable in chemical modification to produce bio lubricant. The chemical compositions of PO o were tested by using high performance liquid chromatography (HPLC) and gas chromatography (GC) techniques. (author)

  1. Relationship between physico-chemical characteristics and potential toxicity of PM10.

    Science.gov (United States)

    Megido, Laura; Suárez-Peña, Beatriz; Negral, Luis; Castrillón, Leonor; Suárez, Susana; Fernández-Nava, Yolanda; Marañón, Elena

    2016-11-01

    PM10 was sampled at a suburban location affected by traffic and industry in the north of Spain. The samples were analysed to determine the chemical components of PM10 (organic and elemental carbon, soluble chemical species and metals). The aim of this study was to assess the toxicity of PM10 in terms of the bulk analysis and the physico-chemical properties of the particles. Total carbon, sulphates, ammonium, chlorides and nitrates were found to be the major constituents of PM10. The contribution of the last of these was found to increase significantly with PM10 concentration (Pearson coefficient correlation of 0.7, p-value major risk to human health. Copyright © 2016 Elsevier Ltd. All rights reserved.

  2. Potential impacts on groundwater resources of deep CO2 storage: natural analogues for assessing potential chemical effects

    Science.gov (United States)

    Lions, J.; Gale, I.; May, F.; Nygaard, E.; Ruetters, H.; Beaubien, S.; Sohrabi, M.; Hatzignatiou, D. G.; CO2GeoNet Members involved in the present study Team

    2011-12-01

    Carbon dioxide Capture and Storage (CCS) is considered as one of the promising options for reducing atmospheric emissions of CO2 related to human activities. One of the main concerns associated with the geological storage of CO2 is that the CO2 may leak from the intended storage formation, migrate to the near-surface environment and, eventually, escape from the ground. This is a concern because such leakage may affect aquifers overlying the storage site and containing freshwater that may be used for drinking, industry and agriculture. The IEA Greenhouse Gas R&D Programme (IEAGHG) recently commissioned the CO2GeoNet Association to undertake a review of published and unpublished literature on this topic with the aim of summarizing 'state of the art' knowledge and identifying knowledge gaps and research priorities in this field. Work carried out by various CO2GeoNet members was also used in this study. This study identifies possible areas of conflict by combining available datasets to map the global and regional superposition of deep saline formations (DSF) suitable for CO2 storage and overlying fresh groundwater resources. A scenario classification is developed for the various geological settings where conflict could occur. The study proposes two approaches to address the potential impact mechanisms of CO2 storage projects on the hydrodynamics and chemistry of shallow groundwater. The first classifies and synthesizes changes of water quality observed in natural/industrial analogues and in laboratory experiments. The second reviews hydrodynamic and geochemical models, including coupled multiphase flow and reactive transport. Various models are discussed in terms of their advantages and limitations, with conclusions on possible impacts on groundwater resources. Possible mitigation options to stop or control CO2 leakage are assessed. The effect of CO2 pressure in the host DSF and the potential effects on shallow aquifers are also examined. The study provides a review of

  3. Computational Methods to Assess the Production Potential of Bio-Based Chemicals

    DEFF Research Database (Denmark)

    Campodonico, Miguel A; Sukumara, Sumesh; Feist, Adam M.

    2018-01-01

    are described in detail. The first tool is GEM-Path: an algorithm to compute all structurally possible pathways from one target molecule to the host metabolome. The second tool is a framework for Modeling Sustainable Industrial Chemicals production (MuSIC), which integrates modeling approaches for cellular...... metabolism, bioreactor design, upstream/downstream processes, and economic impact assessment. Integrating GEM-Path and MuSIC will play a vital role in supporting early phases of research efforts and guide the policy makers with decisions, as we progress toward planning a sustainable chemical industry....

  4. Local and linear chemical reactivity response functions at finite temperature in density functional theory

    International Nuclear Information System (INIS)

    Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto

    2015-01-01

    We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model

  5. Potential of commodity chemicals to become bio-based according to maximum yields and petrochemical prices

    NARCIS (Netherlands)

    Straathof, Adrie J.J.; Bampouli, A.

    2017-01-01

    Carbohydrates are the prevailing biomass components available for bio-based production. The most direct way to convert carbohydrates into commodity chemicals is by one-step conversion at maximum theoretical yield, such as by anaerobic fermentation without side product formation. Considering these

  6. Pelleted biochar: chemical and physical properties show potential use as a substrate in container nurseries

    Science.gov (United States)

    R. Kasten Dumroese; Juha Heiskanen; Karl Englund; Arja Tervahauta

    2011-01-01

    We found that peat moss, amended with various ratios of pellets comprised of equal proportions of biochar and wood flour, generally had chemical and physical properties suitable for service as a substrate during nursery production of plants. High ratios of pellets to peat (>50%) may be less desirable because of high C:N, high bulk density, swelling associated with...

  7. Ecological Recovery Potential of Freshwater Organisms: Consequences for Environmental Risk Asseswsment of Chemicals

    NARCIS (Netherlands)

    Gergs, A.; Classen, S.; Strauss, T.; Ottermans, R.; Brock, T.C.M.; Ratte, H.T.; Hommen, U.; Preuss, T.G.

    2016-01-01

    Chemical contaminants released into the in the environment may have adverse effects on (non-target) species, populations and communities. The return of a stressed system to its pre-disturbance or other reference state, i.e. the ecological recovery, may depend on various factors related to the

  8. Expanding the test set: Chemicals with potential to disrupt mammalian brain development

    Science.gov (United States)

    High-throughput test methods including molecular, cellular, and alternative species-based assays that examine critical events of normal brain development are being developed for detection of developmental neurotoxcants. As new assays are developed, a "training set' of chemicals i...

  9. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    International Nuclear Information System (INIS)

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; Lilienfeld, O. Anatole von; Müller, Klaus-Robert; Tkatchenko, Alexandre

    2015-01-01

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the 'holy grail' of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies

  10. A Potential Use of 3-D Scanning to Evaluate the Chemical Composition of Pork Meat.

    Science.gov (United States)

    Adamczak, Lech; Chmiel, Marta; Florowski, Tomasz; Pietrzak, Dorota; Witkowski, Marcin; Barczak, Tomasz

    2015-07-01

    The aim of this study was to determine the possibility of 3-D scanning method in chemical composition evaluation of pork meat. The sampling material comprised neck muscles (1000 g each) obtained from 20 pork carcasses. The volumetric estimation process of the elements was conducted on the basis of point cloud collected using 3-D scanner. Knowing the weight of neck muscles, their density was calculated which was subsequently correlated with the content of basic chemical components of the pork meat (water, protein and fat content, determined by standard methods). The significant correlations (P ≤ 0.05) between meat density and water (r = 0.5213), protein (r = 0.5887), and fat (r = -0.6601) content were obtained. Based on the obtained results it seems likely to employ the 3-D scanning method to compute the meat chemical composition. The use of the 3-D scanning method in industrial practice will allow to evaluate the chemical composition of meat in online mode on a dressing and fabrication line and in a rapid, noninvasive manner. The control of the raw material using the 3-D scanning will allow to make visual assessment more objective and will enable optimal standardization of meat batches prior to processing stage. It will ensure not only the repeatability of product quality characteristics, but also optimal use of raw material-lean and fat meat. The knowledge of chemical composition of meat is essential due to legal requirements associated with mandatory nutrition facts labels on food products. © 2015 Institute of Food Technologists®

  11. Chemical Potentials of Quarks Extracted from Particle Transverse Momentum Distributions in Heavy Ion Collisions at RHIC Energies

    International Nuclear Information System (INIS)

    Zhao, Hong; Liu, Fu-Hu

    2014-01-01

    In the framework of a multisource thermal model, the transverse momentum distributions of charged particles produced in nucleus-nucleus (A-A) and deuteron-nucleus (d-A) collisions at relativistic heavy ion collider (RHIC) energies are investigated by a two-component revised Boltzmann distribution. The calculated results are in agreement with the PHENIX experimental data. It is found that the source temperature increases obviously with increase of the particle mass and incident energy, but it does not show an obvious change with the collision centrality. Then, the values of chemical potentials for up, down, and strange quarks can be obtained from the antiparticle to particle yield ratios in a wide transverse momentum range. The relationship between the chemical potentials of quarks and the transverse momentum with different centralities is investigated, too

  12. Pore-scale modeling of vapor transport in partially saturated capillary tube with variable area using chemical potential

    DEFF Research Database (Denmark)

    Addassi, Mouadh; Schreyer, Lynn; Johannesson, Björn

    2016-01-01

    Here we illustrate the usefulness of using the chemical potential as the primary unknown by modeling isothermal vapor transport through a partially saturated cylindrically symmetric capillary tube of variable cross-sectional area using a single equation. There are no fitting parameters and the nu......Here we illustrate the usefulness of using the chemical potential as the primary unknown by modeling isothermal vapor transport through a partially saturated cylindrically symmetric capillary tube of variable cross-sectional area using a single equation. There are no fitting parameters...... and the numerical solutions to the equation are compared with experimental results with excellent agreement. We demonstrate that isothermal vapor transport can be accurately modeled without modeling the details of the contact angle, microscale temperature fluctuations, or pressure fluctuations using a modification...

  13. Understanding chemical-potential-related transient pore-pressure response to improve real-time borehole (in)stability predictions

    Energy Technology Data Exchange (ETDEWEB)

    Tare, U. A.; Mody, F. K.; Mese, A. I. [Haliburton Energy Services, TX (United States)

    2002-07-01

    In order to develop a real-time wellbore (in)stability modelling capability, experimental work was carried out to investigate the role of the chemical potential of drilling fluids on transient pore pressure and time-dependent rock property alterations of shale formations. Time-dependent alterations in the pore pressure, acoustic and rock properties of formations subjected to compressive tri-axial test were recorded during the experiments involving the Pore Pressure Transmission (PPT) test. Based on the transient pore pressure of shale exposed to the test fluid presented here, the 20 per cent calcium chloride showed a very low membrane efficiency of 4.45 per cent. The need for a thorough understanding of the drilling fluid/shale interaction prior to applying any chemical potential wellbore (in)stability model to real-time drilling operations was emphasized. 9 refs., 5 figs.

  14. Chemical composition and evaluation of allelopathic potentials of Adiantum tetraphyllum Humb.and Bonpl. Ex. Willd (Pteridaceae)

    International Nuclear Information System (INIS)

    Melos, Jorge L.R.; Silva, Luciana B.; Peres, Marize T. L. P.; Mapeli, Ana M.; Faccenda, Odival; Anjos, Hatino H.; Torres, Thais G.; Tiviroli, Soraia C.; Batista, Ana L.; Almeida, Felipe G. N.; Flauzino, Natasha S.; Tibana, Leticia A.; Hess, Sonia C.; Honda, Neli K.

    2007-01-01

    Chemical studies of green leaves of A. tetraphyllum afforded β-sitosterol, a mixture containing the ethyl esters of long chain carboxylic acids, 30-normethyl-lupan-20-one, hopan-22-ol, phytol, phyten-3(20)-1,2-diol, quercetin and quercetin-3-O-β-D-glucoside. The structures of the compounds were elucidated by spectroscopic and GC analysis. The allelopathic potentials of the crude ethanolic extract and fractions were evaluated against Lactuca sativa (letuce) and Allium cepa (onion) seeds. (author)

  15. Chemical synthesis of a dual branched malto-decaose: A potential substrate for alpha-amylases

    DEFF Research Database (Denmark)

    Damager, Iben; Jensen, Morten; Olsen, Carl Erik

    2005-01-01

    A convergent block strategy for general use in efficient synthesis of complex alpha-(1 -> 4)- and alpha-(1 -> 6)-malto-oligosaccharides is demonstrated with the first chemical synthesis of a malto-oligosaccharide, the decasoccharide 6,6""-bis(alpha-maltosyl)-maltohexaose, with two branch points....... Using this chemically defined branched oligosaccharide as a substrate, the cleavage pattern of seven different alpha-amylases were investigated. alpha-Amylases from human saliva, porcine pancreas, barley alpha-amylose 2 and recombinant barley alpha-amylase 1 all hydrolysed the decasaccharide selectively....... This resulted in a branched hexasaccharide and a branched tetrasoccharide. alpha-Amylases from Asperagillus oryzae, Bacillus licheniformis and Bacillus sp. cleaved the decasoccharide at two distinct sites, either producing two branched pentasoccharides, or a branched hexasoccharide and a branched...

  16. Embedded Fragments from U.S. Military Personnel—Chemical Analysis and Potential Health Implications

    Directory of Open Access Journals (Sweden)

    José A. Centeno

    2014-01-01

    Full Text Available Background: The majority of modern war wounds are characterized by high-energy blast injuries containing a wide range of retained foreign materials of a metallic or composite nature. Health effects of retained fragments range from local or systemic toxicities to foreign body reactions or malignancies, and dependent on the chemical composition and corrosiveness of the fragments in vivo. Information obtained by chemical analysis of excised fragments can be used to guide clinical decisions regarding the need for fragment removal, to develop therapeutic interventions, and to better anticipate future medical problems from retained fragment related injuries. In response to this need, a new U.S Department of Defense (DoD directive has been issued requiring characterization of all removed fragments to provide a database of fragment types occurring in combat injuries. Objectives: The objective of this study is to determine the chemical composition of retained embedded fragments removed from injured military personnel, and to relate results to histological findings in tissue adjacent to fragment material. Methods: We describe an approach for the chemical analysis and characterization of retained fragments and adjacent tissues, and include case examples describing fragments containing depleted uranium (DU, tungsten (W, lead (Pb, and non-metal foreign bodies composed of natural and composite materials. Fragments obtained from four patients with penetrating blast wounds to the limbs were studied employing a wide range of chemical and microscopy techniques. Available adjacent tissues from three of the cases were histologically, microscopically, and chemically examined. The physical and compositional properties of the removed foreign material surfaces were examined with energy dispersive x-ray fluorescence spectrometry (EDXRF, scanning electron microscopy (SEM, laser ablation inductively-coupled plasma mass-spectrometry (LA-ICP-MS, and confocal laser Raman

  17. Coordinating Chemical and Mineralogical Analyses of Antarctic Dry Valley Sediments as Potential Analogs for Mars

    Science.gov (United States)

    Patel, S. N.; Bishop, J. L.; Englert, P.; Gibson, E. K.

    2015-01-01

    The Antarctic Dry Valleys (ADV) provide a unique terrestrial analog for Martian surface processes as they are extremely cold and dry sedimentary environments. The surface geology and the chemical composition of the Dry Valleys that are similar to Mars suggest the possible presence of these soil-formation processes on Mars. The soils and sediments from Wright Valley, Antarctica were investigated in this study to examine mineralogical and chemical changes along the surface layer in this region and as a function of depth. Surface samples collected near Prospect Mesa and Don Juan Pond of the ADV were analyzed using visible/near-infrared (VNIR) and mid-IR reflectance spectroscopy and major and trace element abundances.

  18. Toxicity tests with crustaceans for detecting sublethal effects of potential endocrine disrupting chemicals

    DEFF Research Database (Denmark)

    Wollenberger, Leah

    /antagonistic activity with the ecdysteroid-responsive Drosophila melanogaster BII cell line 6) to draft an OECD guideline proposal for testing of chemicals based on the experimental work performed within this study In preliminary investigations with A. tonsa were studied various parameters related to processes......New and updated test methods to detect and characterise endocrine disrupting chemicals are urgently needed for the purpose of environmental risk assessment. Although endocrine disruption in invertebrates has not been studied as extensive as in vertebrates, in particular in fish, numerous reports...... of the present Ph.D. project were: 1) to develop a fully synthetic saltwater medium suitable for laboratory culturing of marine copepods including their feeding organism as well as for toxicity testing 2) to identify sensitive endpoints related to growth, development and reproduction of the pelagic calanoid...

  19. Agaricus bohusii from Serbia: chemical characterization, antioxidant potential and antifungal preserving properties in cream cheese

    OpenAIRE

    Reis, Filipa S.; Stojković, Dejan; Soković, Marina; Glamočlija, Jasmina; Ćirić, Ana; Barros, Lillian; Ferreira, Isabel C.F.R.

    2012-01-01

    Mushrooms are widely appreciated all over the world for their nutritional and bioactive properties. They have been considered valuable health foods being a source of many different nutraceuticals, including antioxidant and antimicrobial compounds [1,2]. Agaricus bohusii Bon is an edible and prized mushroom especially common in Serbia and southern Europe. As far as we know, there are no studies about this species. In the present work, a detailed chemical characterization of A. bohusii was ...

  20. Modelling the chemically aged and mixed aerosols over the eastern central Atlantic Ocean – potential impacts

    Directory of Open Access Journals (Sweden)

    M. Astitha

    2010-07-01

    Full Text Available Detailed information on the chemical and physical properties of aerosols is important for assessing their role in air quality and climate. This work explores the origin and fate of continental aerosols transported over the Central Atlantic Ocean, in terms of chemical composition, number and size distribution, using chemistry-transport models, satellite data and in situ measurements. We focus on August 2005, a period with intense hurricane and tropical storm activity over the Atlantic Ocean. A mixture of anthropogenic (sulphates, nitrates, natural (desert dust, sea salt and chemically aged (sulphate and nitrate on dust aerosols is found entering the hurricane genesis region, most likely interacting with clouds in the area. Results from our modelling study suggest rather small amounts of accumulation mode desert dust, sea salt and chemically aged dust aerosols in this Atlantic Ocean region. Aerosols of smaller size (Aitken mode are more abundant in the area and in some occasions sulphates of anthropogenic origin and desert dust are of the same magnitude in terms of number concentrations. Typical aerosol number concentrations are derived for the vertical layers near shallow cloud formation regimes, indicating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols shows that the desert dust particles are often transported near the top of the marine cloud layer as they enter into the region where deep convection is initiated. The anthropogenic sulphate aerosol can be transported within a thick layer and enter the cloud deck through multiple ways (from the top, the base of the cloud, and by entrainment. The sodium (sea salt related aerosol is mostly found below the cloud base. The results of this work may provide insights relevant for studies that consider aerosol influences on cloud processes and storm development in the Central Atlantic region.

  1. Chemical Diversity and Biological Potential of Tanacetum praeteritum subsp. praeteritum Essential Oils

    OpenAIRE

    Özek, Gülmira

    2018-01-01

    Two samples of Tanacetumpraeteritum (Horwood) Heywood subsp. praeteritum(Horwood) were collected in flowering period and subjected separately tohydrodistillation to yield the essential oils (A and B). The oils wereinvestigated for chemical composition with GC-FID and GC/MS techniques andevaluated against acetylcholinesterase and a-amylase enzymes andfree radicals (DPPH• and ABTS•+) using microtiter plateassays. Both of the oils were characterized with high abundance of oxygenatedmonoterpenes....

  2. Yeast Tok1p channel is a major contributor to membrane potential maintenance under chemical stress

    Czech Academy of Sciences Publication Activity Database

    Zahumenský, J.; Jančíková, I.; Drietomská, A.; Švenkrtová, Andrea; Hlaváček, Otakar; Hendrych, T.; Plášek, J.; Sigler, Karel; Gášková, D.

    2017-01-01

    Roč. 1859, č. 10 (2017), s. 1974-1985 ISSN 0005-2736 R&D Projects: GA ČR(CZ) GA15-08225S; GA MŠk LH13049; GA MŠk(CZ) ED1.1.00/02.0109 Institutional support: RVO:61388971 Keywords : Chemical stress * Depolarization * Fluorescent probe diS-C-3(3) Subject RIV: EE - Microbiology, Virology OBOR OECD: Microbiology Impact factor: 3.498, year: 2016

  3. Chemical potentials and thermodynamic characteristics of ideal Bose- and Fermi-gases in the region of quantum degeneracy

    Science.gov (United States)

    Sotnikov, A. G.; Sereda, K. V.; Slyusarenko, Yu. V.

    2017-01-01

    Calculations of chemical potentials for ideal monatomic gases with Bose-Einstein and Fermi-Dirac statistics as functions of temperature, across the temperature region that is typical for the collective quantum degeneracy effect, are presented. Numerical calculations are performed without any additional approximations, and explicit dependences of the chemical potentials on temperature are constructed at a fixed density of gas particles. Approximate polynomial dependences of chemical potentials on temperature are obtained that allow for the results to be used in further studies without re-applying the involved numerical methods. The ease of using the obtained representations is demonstrated on examples of deformation of distribution for a population of energy states at low temperatures, and on the impact of quantum statistics (exchange interaction) on the equations of state for ideal gases and some of the thermodynamic properties thereof. The results of this study essentially unify two opposite limiting cases in an intermediate region that are used to describe the equilibrium states of ideal gases, which are well known from university courses on statistical physics, thus adding value from an educational point of view.

  4. Microbiological influence on the electro-chemical potential of stainless steel

    Energy Technology Data Exchange (ETDEWEB)

    Guempel, P.; Moos, O. [Fachhochschule Konstanz, Brauneggerstr. 55, 78462 Konstanz (Germany); Arlt, N. [ThyssenKrupp Nirosta, Postfach 18 02 61, 40569 Duesseldorf (Germany); Telegdi, J. [Chemical Research Center, Hungarian Academy of Sciences, Pusztaszeri ut 59/67, H-1025 Budapest (Hungary); Schiller, D. [WITg, Institut fuer Werkstoffsystemtechnik, Konstanzer Str. 19, CH-8274 Taegerwilen (Switzerland)

    2006-09-15

    The microbiologically caused ennoblement appears in natural water on all stainless steels equally and can only be prevented by the use of biocides. Temperature and supply of nutrients have an influence on the increasing rate of the potential, as well as the presence of manganese ions in the water favors the potential rise. The final value of the potential is substantially regulated by the biological system and is independent of the steel composition. An endangerment of stainless steels by a selective corrosion attack e.g. pitting corrosion arises if the critical repassivation potential of the steel lies below the open-circuit potential appearing in the natural system. This can be due to the alloy composition or due to process-conditioned weakening of the passive layer, for example by annealing colors on and beside welded joints. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  5. Mineralogical, chemical and physical study of potential buffer and backfill materials from ABM. Test Package 1

    International Nuclear Information System (INIS)

    Kumpulainen, S.; Kiviranta, L.

    2011-07-01

    In the ABM experiment, three test packages with centre steel heaters surrounded by stacks of compacted bentonite rings of various clay materials were placed in boreholes in Aespoe tunnel. The first parcel was saturated with Aespoe groundwater and the heater was turned on simultaneously with the start of saturation. This parcel was excavated 30 months after its installation. Chemical, mineralogical and physical properties of the MX-80, Dep-CaN, Asha and Friedland clay samples from the ABM parcel 1 were analysed and compared to reference samples. Chemical analyses (ICP-AES, C, CO 3 , S, water soluble SO 4 , Fe 2+ /Fe 3+ ), exchangeable cation analyses, mineralogical analyses (XRD, FTIR) and selective extractions were used to determine changes in the chemistry and mineralogy of ABM materials. Swelling pressure and hydraulic conductivity measurements were performed both for extracted samples and for ground and recompacted samples. Major changes in exchangeable cation composition were observed in all samples originating from equilibration with Aespoe groundwater and interactions with equilibrated waters from neighbouring block materials. Some minor changes in chemical composition were observed as well. Increases in soluble sulphate content in the vicinity of the heater were thought to result from precipitation of sulphate salts. Decreases in sodium content and increases in calcium content were ascribed to changes in exchangeable cations. Interaction with iron was observed to occur only in the close vicinity (first few mm) of the heater. No significantly measureable change in mineralogical composition was seen in any of the studied materials. Extracted Dep-CaN samples showed a slight decrease in swelling pressure. However, when the material was ground, compacted and measured again the swelling pressure was fully recovered. No related change in hydraulic conductivities was observed. (orig.)

  6. Asymmetric catalysis in Brazil: development and potential for advancement of Brazilian chemical industry

    International Nuclear Information System (INIS)

    Braga, Antonio Luiz; Luedtke, Diogo Seibert; Schneider, Paulo Henrique; Andrade, Leandro Helgueira; Paixao, Marcio Weber

    2013-01-01

    The preparation of enantiomerically pure or enriched substances is of fundamental importance to pharmaceutical, food, agrochemical, and cosmetics industries and involves a growing market of hundreds of billions of dollars. However, most chemical processes used for their production are not environmentally friendly because in most cases, stoichiometric amounts of chiral inductors are used and substantial waste is produced. In this context, asymmetric catalysis has emerged as an efficient tool for the synthesis of enantiomerically enriched compounds using chiral catalysts. More specifically, considering the current scenario in the Brazilian chemical industry, especially that of pharmaceuticals, the immediate prospect for the use of synthetic routes developed in Brazil in an enantioselective fashion or even the discovery of new drugs is practically null. Currently, the industrial production of drugs in Brazil is primarily focused on the production of generic drugs and is basically supported by imports of intermediates from China and India. In order to change this panorama and move forward toward the gradual incorporation of genuinely Brazilian synthetic routes, strong incentive policies, especially those related to continuous funding, will be needed. These incentives could be a breakthrough once we establish several research groups working in the area of organic synthesis and on the development and application of chiral organocatalysts and ligands in asymmetric catalysis, thus contributing to boost the development of the Brazilian chemical industry. Considering these circumstances, Brazil can benefit from this opportunity because we have a wide biodiversity and a large pool of natural resources that can be used as starting materials for the production of new chiral catalysts and are creating competence in asymmetric catalysis and related areas. This may decisively contribute to the growth of chemistry in our country. (author)

  7. Chemical reactivity of potential ferrocyanide precipitates in Hanford tanks with nitrates and nitrites

    International Nuclear Information System (INIS)

    Scheele, R.D.; Burger, L.L.; Tingey, J.M.; Hallen, R.T.; Lilga, M.A.

    1992-01-01

    Ferrocyanide-bearing wastes were produced at the Hanford Site during the 1950s. Safe storage of these wastes has recently drawn increased attention. As a result of these concerns, the Pacific Northwest Laboratory was chartered to investigate the chemical reactivity and explosivity of the ferrocyanide-bearing wastes. We have investigated the thermal sensitivity of synthetic wastes and ferrocyanides and observed oxidation at 130 deg. C and explosions down to 295 deg. C. Coupled with thermodynamic calculations, these thermal studies have also shown a dependence of the reactivity on the synthetic waste composition, which is dependent on the solids settling behavior. (author)

  8. Flavour equilibration studies of quark-gluon plasma with non-zero ...

    Indian Academy of Sciences (India)

    Abstract. Flavour equilibration for a thermally equilibrated but chemically non- equilibrated quark-gluon plasma is presented. Flavour equilibration is studied enforcing baryon number conservation. In addition to the usual processes like single additional gluon production gg ⇌ ggg and its reverse and quark–antiquark pair ...

  9. Massive Gross-Neveu model in the leading order of the 1/N expansion. Allowance for the temperature and the chemical potential

    International Nuclear Information System (INIS)

    Klimenko, K.G.

    1988-01-01

    The massive Gross-Neveu model is treated self-consistently in the leading order of the 1/N expansion. The properties of the model when the temperature and the chemical potential are included are studied. It is shown that there exists a critical value of the chemical potential at which the effective mass of the fermion abruptly changes its value

  10. Ionization Potentials of Chemical Warfare Agents and Related Compounds Determined with Density Functional Theory

    National Research Council Canada - National Science Library

    Wright, J

    2000-01-01

    ...) agents at contaminated sites. Reported herein are theoretical ionization potentials for CW agents and their related compounds calculated using density functional theory at the B3LYP/6-311+G(2d,p) level of theory...

  11. Evaluation of a high-throughput peptide reactivity format assay for assessment of the skin sensitization potential of chemicals

    Directory of Open Access Journals (Sweden)

    Chin Lin eWong

    2016-03-01

    Full Text Available The direct peptide reactivity assay (DPRA is a validated method for in vitro assessment of the skin sensitization potential of chemicals. In the present work, we describe a peptide reactivity assay using 96-well plate format and systematically identified the optimal assay conditions for accurate and reproducible classification of chemicals with known sensitizing capacity. The aim of the research is to ensure that the analytical component of the peptide reactivity assay is robust, accurate and reproducible in accordance with criteria that are used for the validation of bioanalytical methods. Analytical performance was evaluated using quality control samples (QCs; heptapeptides at low, medium and high concentrations and incubation of control chemicals (chemicals with known sensitization capacity, weak, moderate, strong, extreme and non-sensitizers with each of three synthetic heptapeptides, viz Cor1-C420 (Ac-NKKCDLF, cysteine- (Ac-RFAACAA and lysine- (Ac-RFAAKAA containing heptapeptides. The optimal incubation temperature for all three heptapeptides was 25°C. Apparent heptapeptide depletion was affected by vial material composition. Incubation of test chemicals with Cor1-C420, showed that peptide depletion was unchanged in polypropylene vials over 3-days storage in an autosampler but this was not the case for borosilicate glass vials. For cysteine-containing heptapeptide, the concentration was not stable by day 3 post-incubation in borosilicate glass vials. Although the lysine-containing heptapeptide concentration was unchanged in both polypropylene and borosilicate glass vials, the apparent extent of lysine-containing heptapeptide depletion by ethyl acrylate, differed between polypropylene (24.7% and glass (47.3% vials. Additionally, the peptide-chemical complexes for Cor1-C420-cinnamaldehyde and cysteine-containing heptapeptide-2,4-dinitrochlorobenzene were partially reversible during 3-days of autosampler storage. These observations further

  12. Organic Redox Species in Aqueous Flow Batteries: Redox Potentials, Chemical Stability and Solubility

    OpenAIRE

    Kristina Wedege; Emil Dražević; Denes Konya; Anders Bentien

    2016-01-01

    Organic molecules are currently investigated as redox species for aqueous low-cost redox flow batteries (RFBs). The envisioned features of using organic redox species are low cost and increased flexibility with respect to tailoring redox potential and solubility from molecular engineering of side groups on the organic redox-active species. In this paper 33, mainly quinone-based, compounds are studied experimentially in terms of pH dependent redox potential, solubility and stability, combined ...

  13. Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling

    International Nuclear Information System (INIS)

    Valerio, Luis G.; Arvidson, Kirk B.; Chanderbhan, Ronald F.; Contrera, Joseph F.

    2007-01-01

    Consistent with the U.S. Food and Drug Administration (FDA) Critical Path Initiative, predictive toxicology software programs employing quantitative structure-activity relationship (QSAR) models are currently under evaluation for regulatory risk assessment and scientific decision support for highly sensitive endpoints such as carcinogenicity, mutagenicity and reproductive toxicity. At the FDA's Center for Food Safety and Applied Nutrition's Office of Food Additive Safety and the Center for Drug Evaluation and Research's Informatics and Computational Safety Analysis Staff (ICSAS), the use of computational SAR tools for both qualitative and quantitative risk assessment applications are being developed and evaluated. One tool of current interest is MDL-QSAR predictive discriminant analysis modeling of rodent carcinogenicity, which has been previously evaluated for pharmaceutical applications by the FDA ICSAS. The study described in this paper aims to evaluate the utility of this software to estimate the carcinogenic potential of small, organic, naturally occurring chemicals found in the human diet. In addition, a group of 19 known synthetic dietary constituents that were positive in rodent carcinogenicity studies served as a control group. In the test group of naturally occurring chemicals, 101 were found to be suitable for predictive modeling using this software's discriminant analysis modeling approach. Predictions performed on these compounds were compared to published experimental evidence of each compound's carcinogenic potential. Experimental evidence included relevant toxicological studies such as rodent cancer bioassays, rodent anti-carcinogenicity studies, genotoxic studies, and the presence of chemical structural alerts. Statistical indices of predictive performance were calculated to assess the utility of the predictive modeling method. Results revealed good predictive performance using this software's rodent carcinogenicity module of over 1200 chemicals

  14. Bianchi type I universe in brane world scenario with non-zero Weyl tensor of the bulk

    Energy Technology Data Exchange (ETDEWEB)

    Chaudhuri, S. [University of Burdwan, Department of Physics, Burdwan (India)

    2017-09-15

    In the paper, we present exact solutions of gravitational field equations for an anisotropic brane with a Bianchi type I universe with perfect fluid having non-vanishing Weyl tensor of the bulk. It is assumed that the thermodynamic pressure bears a linear relation with the energy density. For a particular non-zero value of the pressure the solutions are obtained in an exact analytic form with and without the cosmological constant for a Bianchi type I universe. The relevant physical quantities associated with the evolution of the universe are also derived in the two cases. (orig.)

  15. Potential external contamination with bisphenol A and other ubiquitous organic environmental chemicals during biomonitoring analysis: an elusive laboratory challenge.

    Science.gov (United States)

    Ye, Xiaoyun; Zhou, Xiaoliu; Hennings, Ryan; Kramer, Joshua; Calafat, Antonia M

    2013-03-01

    Biomonitoring studies are conducted to assess internal dose (i.e., body burden) to environmental chemicals. However, because of the ubiquitous presence in the environment of some of these chemicals, such as bisphenol A (BPA), external contamination during handling and analysis of the biospecimens collected for biomonitoring evaluations could compromise the reported concentrations of such chemicals. We examined the contamination with the target analytes during analysis of biological specimens in biomonitoring laboratories equipped with state-of-the-art analytical instrumentation. We present several case studies using the quantitative determination of BPA and other organic chemicals (i.e., benzophenone-3, triclosan, parabens) in human urine, milk, and serum to identify potential contamination sources when the biomarkers measured are ubiquitous environmental contaminants. Contamination with target analytes during biomonitoring analysis could result from solvents and reagents, the experimental apparatus used, the laboratory environment, and/or even the analyst. For biomonotoring data to be valid-even when obtained from high-quality analytical methods and good laboratory practices-the following practices must be followed to identify and track unintended contamination with the target analytes during analysis of the biological specimens: strict quality control measures including use of laboratory blanks; replicate analyses; engineering controls (e.g., clean rooms, biosafety cabinets) as needed; and homogeneous matrix-based quality control materials within the expected concentration ranges of the study samples.

  16. Gauge-invariant screening masses and static quark free energies in Nf=2 +1 QCD at nonzero baryon density

    Science.gov (United States)

    Andreoli, Michele; Bonati, Claudio; D'Elia, Massimo; Mesiti, Michele; Negro, Francesco; Rucci, Andrea; Sanfilippo, Francesco

    2018-03-01

    We discuss the extension of gauge-invariant electric and magnetic screening masses in the quark-gluon plasma to the case of a finite baryon density, defining them in terms of a matrix of Polyakov loop correlators. We present lattice results for Nf=2 +1 QCD with physical quark masses, obtained using the imaginary chemical potential approach, which indicate that the screening masses increase as a function of μB. A separate analysis is carried out for the theoretically interesting case μB/T =3 i π , where charge conjugation is not explicitly broken and the usual definition of the screening masses can be used for temperatures below the Roberge-Weiss transition. Finally, we investigate the dependence of the static quark free energy on the baryon chemical potential, showing that it is a decreasing function of μB, which displays a peculiar behavior as the pseudocritical transition temperature at μB=0 is approached.

  17. Biochemical methane potential, biodegradability, alkali treatment and influence of chemical composition on methane yield of yard wastes.

    Science.gov (United States)

    Gunaseelan, Victor Nallathambi

    2016-03-01

    In this study, the biochemical CH4 potential, rate, biodegradability, NaOH treatment and the influence of chemical composition on CH4 yield of yard wastes generated from seven trees were examined. All the plant parts were sampled for their chemical composition and subjected to the biochemical CH4 potential assay. The component parts exhibited significant variation in biochemical CH4 potential, which was reflected in their ultimate CH4 yields that ranged from 109 to 382 ml g(-1) volatile solids added and their rate constants that ranged from 0.042 to 0.173 d(-1). The biodegradability of the yard wastes ranged from 0.26 to 0.86. Variation in the biochemical CH4 potential of the yard wastes could be attributed to variation in the chemical composition of the different fractions. In the Thespesia yellow withered leaf, Tamarindus fruit pericarp and Albizia pod husk, NaOH treatment enhanced the ultimate CH4 yields by 17%, 77% and 63%, respectively, and biodegradability by 15%, 77% and 61%, respectively, compared with the untreated samples. The effectiveness of NaOH treatment varied for different yard wastes, depending on the amounts of acid detergent fibre content. Gliricidia petals, Prosopis leaf, inflorescence and immature pod, Tamarindus seeds, Albizia seeds, Cassia seeds and Delonix seeds exhibited CH4 yields higher than 300 ml g(-1) volatile solids added. Multiple linear regression models for predicting the ultimate CH4 yield and biodegradability of yard wastes were designed from the results of this work. © The Author(s) 2016.

  18. The potential for chemical mixtures from the environment to enable the cancer hallmark of sustained proliferative signalling.

    Science.gov (United States)

    Engström, Wilhelm; Darbre, Philippa; Eriksson, Staffan; Gulliver, Linda; Hultman, Tove; Karamouzis, Michalis V; Klaunig, James E; Mehta, Rekha; Moorwood, Kim; Sanderson, Thomas; Sone, Hideko; Vadgama, Pankaj; Wagemaker, Gerard; Ward, Andrew; Singh, Neetu; Al-Mulla, Fahd; Al-Temaimi, Rabeah; Amedei, Amedeo; Colacci, Anna Maria; Vaccari, Monica; Mondello, Chiara; Scovassi, A Ivana; Raju, Jayadev; Hamid, Roslida A; Memeo, Lorenzo; Forte, Stefano; Roy, Rabindra; Woodrick, Jordan; Salem, Hosni K; Ryan, Elizabeth P; Brown, Dustin G; Bisson, William H

    2015-06-01

    The aim of this work is to review current knowledge relating the established cancer hallmark, sustained cell proliferation to the existence of chemicals present as low dose mixtures in the environment. Normal cell proliferation is under tight control, i.e. cells respond to a signal to proliferate, and although most cells continue to proliferate into adult life, the multiplication ceases once the stimulatory signal disappears or if the cells are exposed to growth inhibitory signals. Under such circumstances, normal cells remain quiescent until they are stimulated to resume further proliferation. In contrast, tumour cells are unable to halt proliferation, either when subjected to growth inhibitory signals or in the absence of growth stimulatory signals. Environmental chemicals with carcinogenic potential may cause sustained cell proliferation by interfering with some cell proliferation control mechanisms committing cells to an indefinite proliferative span. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  19. DART MS based chemical profiling for therapeutic potential of Piper betle landraces.

    Science.gov (United States)

    Bajpai, Vikas; Pandey, Renu; Negi, Mahendra Pal Singh; Kumar, Nikhil; Kumar, Brijesh

    2012-12-01

    Piper betle Linn. leaves are traditionally used as a folk medicine in India and other Asiatic countries. Twenty-one P. betle landraces were analyzed using a Direct Analysis in Real Time (DART) mass spectral technique and evaluated on the basis of molecules detected in the leaves. Clustering of landraces based on three well known biologically active phenols (m/z 151,165,193) showed two broad groups with high and low phenol contents suggesting differences in their therapeutic potential. Findings of this study could be useful in rapid screening of the landraces for determining their medicinal potential and optimum utilization of the bioresource.

  20. Magnesium carbide synthesis from methane and magnesium oxide - a potential methodology for natural gas conversion to premium fuels and chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Diaz, A.F.; Modestino, A.J.; Howard, J.B. [Massachusetts Institute of Technology, Cambridge, MA (United States)] [and others

    1995-12-31

    Diversification of the raw materials base for manufacturing premium fuels and chemicals offers U.S. and international consumers economic and strategic benefits. Extensive reserves of natural gas in the world provide a valuable source of clean gaseous fuel and chemical feedstock. Assuming the availability of suitable conversion processes, natural gas offers the prospect of improving flexibility in liquid fuels and chemicals manufacture, and thus, the opportunity to complement, supplement, or displace petroleum-based production as economic and strategic considerations require. The composition of natural gas varies from reservoir to reservoir but the principal hydrocarbon constituent is always methane (CH{sub 4}). With its high hydrogen-to-carbon ratio, methane has the potential to produce hydrogen or hydrogen-rich products. However, methane is a very chemically stable molecule and, thus, is not readily transformed to other molecules or easily reformed to its elements (H{sub 2} and carbon). In many cases, further research is needed to augment selectivity to desired product(s), increase single-pass conversions, or improve economics (e.g. there have been estimates of $50/bbl or more for liquid products) before the full potential of these methodologies can be realized on a commercial scale. With the trade-off between gas conversion and product selectivity, a major challenge common to many of these technologies is to simultaneously achieve high methane single-pass conversions and high selectivity to desired products. Based on the results of the scoping runs, there appears to be strong indications that a breakthrough has finally been achieved in that synthesis of magnesium carbides from MgO and methane in the arc discharge reactor has been demonstrated.

  1. ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions.

    Science.gov (United States)

    Sushko, Iurii; Salmina, Elena; Potemkin, Vladimir A; Poda, Gennadiy; Tetko, Igor V

    2012-08-27

    The article presents a Web-based platform for collecting and storing toxicological structural alerts from literature and for virtual screening of chemical libraries to flag potentially toxic chemicals and compounds that can cause adverse side effects. An alert is uniquely identified by a SMARTS template, a toxicological endpoint, and a publication where the alert was described. Additionally, the system allows storing complementary information such as name, comments, and mechanism of action, as well as other data. Most importantly, the platform can be easily used for fast virtual screening of large chemical datasets, focused libraries, or newly designed compounds against the toxicological alerts, providing a detailed profile of the chemicals grouped by structural alerts and endpoints. Such a facility can be used for decision making regarding whether a compound should be tested experimentally, validated with available QSAR models, or eliminated from consideration altogether. The alert-based screening can also be helpful for an easier interpretation of more complex QSAR models. The system is publicly accessible and tightly integrated with the Online Chemical Modeling Environment (OCHEM, http://ochem.eu). The system is open and expandable: any registered OCHEM user can introduce new alerts, browse, edit alerts introduced by other users, and virtually screen his/her data sets against all or selected alerts. The user sets being passed through the structural alerts can be used at OCHEM for other typical tasks: exporting in a wide variety of formats, development of QSAR models, additional filtering by other criteria, etc. The database already contains almost 600 structural alerts for such endpoints as mutagenicity, carcinogenicity, skin sensitization, compounds that undergo metabolic activation, and compounds that form reactive metabolites and, thus, can cause adverse reactions. The ToxAlerts platform is accessible on the Web at http://ochem.eu/alerts, and it is constantly

  2. The long-term stability of self-esteem: its time-dependent decay and nonzero asymptote.

    Science.gov (United States)

    Kuster, Farah; Orth, Ulrich

    2013-05-01

    How stable are individual differences in self-esteem? We examined the time-dependent decay of rank-order stability of self-esteem and tested whether stability asymptotically approaches zero or a nonzero value across long test-retest intervals. Analyses were based on 6 assessments across a 29-year period of a sample of 3,180 individuals aged 14 to 102 years. The results indicated that, as test-retest intervals increased, stability exponentially decayed and asymptotically approached a nonzero value (estimated as .43). The exponential decay function explained a large proportion of variance in observed stability coefficients, provided a better fit than alternative functions, and held across gender and for all age groups from adolescence to old age. Moreover, structural equation modeling of the individual-level data suggested that a perfectly stable trait component underlies stability of self-esteem. The findings suggest that the stability of self-esteem is relatively large, even across very long periods, and that self-esteem is a trait-like characteristic.

  3. NMR analysis of male fathead minnow urinary metabolites: A potential approach for studying impacts of chemical exposures

    Energy Technology Data Exchange (ETDEWEB)

    Ekman, D.R. [Ecosystems Research Division, U.S. EPA, 960 College Station Road, Athens, GA 30605 (United States)], E-mail: ekman.drew@epa.gov; Teng, Q. [Ecosystems Research Division, U.S. EPA, 960 College Station Road, Athens, GA 30605 (United States); Jensen, K.M.; Martinovic, D.; Villeneuve, D.L.; Ankley, G.T. [Mid-Continent Ecology Division, U.S. EPA, 6201 Congdon Boulevard, Duluth, MN 55804 (United States); Collette, T.W. [Ecosystems Research Division, U.S. EPA, 960 College Station Road, Athens, GA 30605 (United States)

    2007-11-30

    The potential for profiling metabolites in urine from male fathead minnows (Pimephales promelas) to assess chemical exposures was explored using nuclear magnetic resonance (NMR) spectroscopy. Both one-dimensional (1D) and two-dimensional (2D) NMR spectroscopy was used for the assignment of metabolites in urine from unexposed fish. Because fathead minnow urine is dilute, we lyophilized these samples prior to analysis. Furthermore, 1D {sup 1}H NMR spectra of unlyophilized urine from unexposed male fathead minnow and Sprague-Dawley rat were acquired to qualitatively compare rat and fish metabolite profiles and to provide an estimate of the total urinary metabolite pool concentration difference. As a small proof-of-concept study, lyophilized urine samples from male fathead minnows exposed to three different concentrations of the antiandrogen vinclozolin were analyzed by 1D {sup 1}H NMR to assess exposure-induced changes. Through a combination of principal components analysis (PCA) and measurements of {sup 1}H NMR peak intensities, several metabolites were identified as changing with statistical significance in response to exposure. Among those changes occurring in response to exposure to the highest concentration (450 {mu}g/L) of vinclozolin were large increases in taurine, lactate, acetate, and formate. These increases coincided with a marked decrease in hippurate, a combination potentially indicative of hepatotoxicity. The results of these investigations clearly demonstrate the potential utility of an NMR-based approach for assessing chemical exposures in male fathead minnow, using urine collected from individual fish.

  4. NMR analysis of male fathead minnow urinary metabolites: A potential approach for studying impacts of chemical exposures

    International Nuclear Information System (INIS)

    Ekman, D.R.; Teng, Q.; Jensen, K.M.; Martinovic, D.; Villeneuve, D.L.; Ankley, G.T.; Collette, T.W.

    2007-01-01

    The potential for profiling metabolites in urine from male fathead minnows (Pimephales promelas) to assess chemical exposures was explored using nuclear magnetic resonance (NMR) spectroscopy. Both one-dimensional (1D) and two-dimensional (2D) NMR spectroscopy was used for the assignment of metabolites in urine from unexposed fish. Because fathead minnow urine is dilute, we lyophilized these samples prior to analysis. Furthermore, 1D 1 H NMR spectra of unlyophilized urine from unexposed male fathead minnow and Sprague-Dawley rat were acquired to qualitatively compare rat and fish metabolite profiles and to provide an estimate of the total urinary metabolite pool concentration difference. As a small proof-of-concept study, lyophilized urine samples from male fathead minnows exposed to three different concentrations of the antiandrogen vinclozolin were analyzed by 1D 1 H NMR to assess exposure-induced changes. Through a combination of principal components analysis (PCA) and measurements of 1 H NMR peak intensities, several metabolites were identified as changing with statistical significance in response to exposure. Among those changes occurring in response to exposure to the highest concentration (450 μg/L) of vinclozolin were large increases in taurine, lactate, acetate, and formate. These increases coincided with a marked decrease in hippurate, a combination potentially indicative of hepatotoxicity. The results of these investigations clearly demonstrate the potential utility of an NMR-based approach for assessing chemical exposures in male fathead minnow, using urine collected from individual fish

  5. Landfill mining: Resource potential of Austrian landfills--Evaluation and quality assessment of recovered municipal solid waste by chemical analyses.

    Science.gov (United States)

    Wolfsberger, Tanja; Aldrian, Alexia; Sarc, Renato; Hermann, Robert; Höllen, Daniel; Budischowsky, Andreas; Zöscher, Andreas; Ragoßnig, Arne; Pomberger, Roland

    2015-11-01

    Since the need for raw materials in countries undergoing industrialisation (like China) is rising, the availability of metal and fossil fuel energy resources (like ores or coal) has changed in recent years. Landfill sites can contain considerable amounts of recyclables and energy-recoverable materials, therefore, landfill mining is an option for exploiting dumped secondary raw materials, saving primary sources. For the purposes of this article, two sanitary landfill sites have been chosen for obtaining actual data to determine the resource potential of Austrian landfills. To evaluate how pretreating waste before disposal affects the resource potential of landfills, the first landfill site has been selected because it has received untreated waste, whereas mechanically-biologically treated waste was dumped in the second. The scope of this investigation comprised: (1) waste characterisation by sorting analyses of recovered waste; and (2) chemical analyses of specific waste fractions for quality assessment regarding potential energy recovery by using it as solid recovered fuels. The content of eight heavy metals and the net calorific values were determined for the chemical characterisation tests. © The Author(s) 2015.

  6. Gauge invariance and the effective potential: the Abelian Higgs model

    International Nuclear Information System (INIS)

    Ramaswamy, S.

    1995-01-01

    The gauge invariance of the effective potential in the Abelian Higgs model is examined. The Nielsen identities, which ensure gauge independence of the effective potential and other physical quantities, are shown to hold at finite temperature and in the presence of the chemical potential. It is also shown that, as a consequence of the Nielsen identities, the standard order parameter for symmetry breaking, namely the scalar field vacuum expectation value, has a non-zero parametric dependence on the gauge choice employed. These are then verified to one loop at finite temperature. High-temperature symmetry breaking is considered. In the leading high-temperature limit, the potential agrees with the previous calculations. (orig.)

  7. Potential petrophysical and chemical property alterations in a compressed air energy storage porous rock reservoir

    Energy Technology Data Exchange (ETDEWEB)

    Stottlemyre, J.A.; Erikson, R.L.; Smith, R.P.

    1979-10-01

    Successful commercialization of Compressed Air Energy Storage (CAES) systems depends on long-term stability of the underground reservoirs subjected to somewhat unique operating conditions. Specifically, these conditions include elevated and time varying temperatures, effective stresses, and air humidities. To minimize the requirements for premium fuels, it may be desirable to retain the thermal energy of compression. Porous media, e.g., sandstone, may hold promise as elevated temperature reservoirs. In this study, a reservoir composed of clean quartz sandstone and injection air temperatures of 300 to 575/sup 0/K are assumed. Numerical modeling is used to estimate temperature, stress, and humidity conditions within this reference porous media reservoir. A discussion on relative importance to CAES of several potential porous media damage mechanisms is presented. In this context, damage is defined as a reduction in intrinsic permeability (measure of air transport capability), a decrease in effective porosity (measure of storage capability), or an increase in elastic and/or inelastic deformation of the porous material. The potential damage mechanisms presented include: (1) disaggregation, (2) particulate plugging, (3) boundary layer viscosity anomalies, (4) inelastic microstructural consolidation, (5) clay swelling and dispersion, (6) hydrothermal mineral alteration, (7) oxidation reactions, and (8) well casing corrosion. These mechanisms are placed in perspective with respect to anticipated CAES conditions and mechanisms suggested are: (1) of academic interest only, (2) readily identified and controlled via engineering, or (3) potential problem areas requiring additional investigation.

  8. Potential for supernova-induced chemical enrichment of protoglobular cluster clouds

    International Nuclear Information System (INIS)

    Dopita, M.A.; Smith, G.H.; Dominion Astrophysical Observatory, Victoria, Canada)

    1986-01-01

    This paper seeks to explain the large internal abundance variations that are seen in the globular cluster Omega Cen in terms of supernova-induced chemical enrichment that occurred when the cluster was still largely in a gaseous phase and star formation was continuing. Using a simple power-law density model of this protoglobular gas cloud, the conditions under which this can occur have been established analytically. Clouds less massive than about 100,000 solar masses are completely disrupted by supernova explosions in their adiabatic phase. In clouds of greater mass, supernova explosions occurring near the tidal radius tend to lose their hot gas and metals to the intercloud medium. For explosions occurring closer to the mass center the ejecta must be slowed below the escape velocity, and this can only occur in clouds more massive than about 3 x 10 to the 6th solar masses. If this condition is met, then the slow isothermal momentum-conserving shocks generated by the supernova explosions may eventually induce secondary star formation. For such shocks converging on the mass center, it is found that a cloud mass of at least 10 to the 7th solar masses is required for this process to be efficient. From the observed properties of Omega Cen, a primordial mass of order 10 to the 8th solar masses is estimated, which emphasizes the unusual character of this object. 39 references

  9. Potential use of glycogen level as biomarker of chemical stress in Biomphalaria glabrata

    International Nuclear Information System (INIS)

    Ansaldo, Martin; Nahabedian, Daniel E.; Holmes-Brown, Eduardo; Agote, Marcos; Ansay, Cristina V.; Guerrero, Noemi R. Verrengia; Wider, Eva A.

    2006-01-01

    Biomphalaria glabrata, a freshwater gastropod mollusc, was tested as biondicator organism to assess cadmium, lead and arsenic exposure using acute laboratory bioassays. Modifications of glycogen levels were measured in different anatomical regions of B. glabrata in order to test the usefulness of this parameter as a general biomarker of chemical stress. The snails were exposed 96 h to different concentrations of the following contaminants: 0.1 and 0.05 mg Cd/L; 0.5, 0.1 and 0.05 mg Pb/L; 0.5, 0.1 and 0.05 mg As/L. Significant decreases in the polysaccharide content were observed in gonadal region for all treated animals. Arsenic and lead at 0.1 and 0.5 mg/L level of exposure were also able to decrease the levels of glycogen in the pulmonary and digestive gland region. Glycogen content in the cephalopedal region of treated animals presented a significant decrease (p < 0.05) when compared with control organisms only for arsenic at the highest level of exposure. To establish possible correlations between glycogen and contaminants accumulated by snails, analyses of the elements bioaccumulated in the different anatomical regions of B. glabrata were also performed. Cadmium and lead followed a similar pattern of bioaccumulation with highest values in the digestive gland region. Arsenic bioaccumulation, however, was highest in the gonadal region

  10. Synthesis and characterization of hydroxyapatite nanoparticles by chemical precipitation method for potential application in water treatment

    Science.gov (United States)

    Joshi, Parth; Patel, Chirag; Vyas, Meet

    2018-05-01

    Hydroxyapatite (HA) is a unique material having high adsorption capacity of heavy metals, high ion exchange capacity, high biological compatibility, low water solubility, high stability under reducing and oxidizing conditions, availability and low cost. As the starting reagents, analytical grade Ca(NO3)2.4H2O, (NH4)2HPO4 and NaOH were used. In order to study the factors that have an important influence on the chemical precipitation process a experimental platform has been designed for hydroxyapatite synthesis. The addition of Phosphorus pentaoxide to Calcium hydroxide was carried out slowly with simultaneous stirring. After addition, solution was aged for maturation. The precipitate was dried at 80°C overnight and further heat treated at 600°C for 2 hours. The dried and calcined particles were characterized by Fourier transform infra-red spectroscopy and Thermo gravimetric analysis. The particle size and morphology were studied using transmission electron microscopy. TEM examination of the treated powders displayed particles of polygon morphology with dimensions 30-70 nm in length. The FT-IR spectra for sample confirmed the formation of hydroxyapatite. Purity of the prepared Hydroxyapatite has been confirmed by XRD analysis.

  11. The potentiality of botanicals and their products as an alternative to chemical insecticides to sandflies (Diptera: Psychodidae): a review.

    Science.gov (United States)

    Dinesh, Diwakar Singh; Kumari, Seema; Kumar, Vijay; Das, Pradeep

    2014-03-01

    Use of chemical pesticides is the current method for controlling sandflies. However, resistance is being developed in sandflies against the insecticide of choice that is DDT (dichlorodiphenyl trichloroethane). Botanicals have potential to act as an alternative to chemical insecticides as the crude extracts and active molecules of some plants show insecticidal effect to sandflies. This will lead to safe, easy and environment friendly method for control of sandflies. Therefore, information regarding botanicals acting as alternative to chemical insecticide against sandflies assumes importance in the context of development of resistance to insecticides as well as to prevent environment from contamination. This review deals with some plants and their products having repellent and insecticidal effect to sandflies in India and abroad. Different methods of extraction and their bioassay on sandflies have been emphasized in the text. Various extracts of some plants like Ricinus communis (Euphorbiaceae), Solanum jasminoides (Solanaceae), Bougainvillea glabra (Nyctaginaceae), Capparis spinosa (Capparidaceae), Acalypha fruticosa (Euphorbiaceae) and Tagetes minuta (Asteraceae) had shown repellent/insecticidal effect on sandflies. This review will be useful in conducting the research work to find out botanicals of Indian context having insecticidal effect on sandflies.

  12. Exploration of the antibacterial and chemical potential of some Beninese pharmacopoiea traditional plants

    Directory of Open Access Journals (Sweden)

    Boris Lègba

    2018-02-01

    Full Text Available Objectives. This study aims to evaluate the antibacterial and chemical properties of some medicinal plants used in the fight against enteropathogens in Benin. Methods. Aqueous and ethanolic extracts of Senna siamea, Uvaria chamae, Lantana camara and Phyllantus amarus were tested on 10 bacterial strains. Well diffusion technique, coupled with the microdilution determination of Minimum Inhibitory Concentration (MIC and Minimum Bactericidal Concentration (CMB was used for antibacterial testing. The larval cytotoxicity was evaluated by using Artemia salina crustacean larvae. flavonoids and polyphenols were also assayed by the method using aluminum trichloride (AlCl3 and the method using the folin-Ciocalteu reagent, respectively. Results. The results of the study revealed that extracts had an effective antibacterial activity at 100 mg/mL, with MIC between 100 and 25 mg/mL and CMB between 100 and 50 mg/mL. The inhibition diameters of the extracts varied between 7.5 and 21 mm. The ethanolic extract of Phyllantus amarus leaves showed the best antibacterial activity. None of the extracts tested was found to be cytotoxic at the dose of 20 mg/mL. The aqueous Uvaria chamae root extract has the highest polyphenol content (231.896552±0.27586207 in μg EAG/100 mg extract, whereas the aqueous leaf extract of Uvaria chamae is the richest in flavonoids (41.061082 0.43180737 in μg ER/100 mg of extract. Conclusions. These interesting results can be used in the development of improved traditional medicines against enteropathogens.

  13. Overview of a workshop on screening methods for detecting potential (anti-) estrogenic/androgenic chemicals in wildlife

    Science.gov (United States)

    Ankley, Gerald T.; Mihaich, Ellen; Stahl, Ralph G.; Tillitt, Donald E.; Colborn, Theo; McMaster, Suzzanne; Miller, Ron; Bantle, John; Campbell, Pamela; Denslow, Nancy; Dickerson, Richard L.; Folmar, Leroy C.; Fry, Michael; Giesy, John P.; Gray, L. Earl; Guiney, Patrick; Hutchinson, Thomas; Kennedy, Sean W.; Kramer, Vincent; LeBlanc, Gerald A.; Mayes, Monte; Nimrod, Alison; Patino, Reynaldo; Peterson, Richard; Purdy, Richard; Ringer, Robert; Thomas, Peter C.; Touart, Les; Van Der Kraak, Glen; Zacharewski, Tim

    1998-01-01

    The U.S. Congress has passed legislation requiring the U.S. Environmental Protection Agency (U.S. EPA) to develop, validate, and implement screening tests for identifying potential endocrine-disrupting chemicals within 3 years. To aid in the identification of methods suitable for this purpose, the U.S. EPA, the Chemical Manufacturers Association, and the World Wildlife Fund sponsored several workshops, including the present one, which dealt with wildlife species. This workshop was convened with 30 international scientists representing multiple disciplines in March 1997 in Kansas City, Missouri, USA. Participants at the meeting identified methods in terms of their ability to indicate (anti-) estrogenic/androgenic effects, particularly in the context of developmental and reproductive processes. Data derived from structure-activity relationship models and in vitro test systems, although useful in certain contexts, cannot at present replace in vivo tests as the sole basis for screening. A consensus was reached that existing mammalian test methods (e.g., with rats or mice) generally are suitable as screens for assessing potential (anti-) estrogenic/ androgenic effects in mammalian wildlife. However, due to factors such as among-class variation in receptor structure and endocrine function, it is uncertain if these mammalian assays would be of broad utility as screens for other classes of vertebrate wildlife. Existing full and partial life-cycle tests with some avian and fish species could successfully identify chemicals causing endocrine disruption; however, these long-term tests are not suitable for routine screening. However, a number of short-term tests with species from these two classes exist that could serve as effective screening tools for chemicals inducing (anti-) estrogenic/androgenic effects. Existing methods suitable for identifying chemicals with these mechanisms of action in reptiles and amphibians are limited, but in the future, tests with species from

  14. Physical and chemical characterization of the pulp of different varieties of avocado targeting oil extraction potential

    Directory of Open Access Journals (Sweden)

    Edinéia Dotti Mooz

    2012-06-01

    Full Text Available The aim of this study was to evaluate the physicochemical properties of avocado pulp of four different varieties (Avocado, Guatemala, Dickinson, and Butter pear and to identify which has the greatest potential for oil extraction. Fresh avocado pulp was characterized by moisture, protein, fat, ash, carbohydrates and energy contents were determined. The carotenoids and chlorophyll contents were determined by the organic solvent extraction method. The results showed significant differences in the composition of the fruit when varieties are compared. However, the striking feature in all varieties is high lipid content; Avocado and Dickinson are the most suitable varieties for oil extraction, taking into account moisture content and the levels of lipids in the pulp. Moreover, it could be said that the variety Dickinson is the most affected by the parameters evaluated in terms of overall quality. Chlorophyll and carotenoids, fat-soluble pigments, showed a negative correlation with respect to lipids since it could be related to its function in the fruit. The varieties Avocado and Dickinson are an alternative to oil extraction having great commercial potential to be exploited thus avoiding waste and increasing farmers’ income.

  15. Inverse scattering transform and soliton solutions for square matrix nonlinear Schrödinger equations with non-zero boundary conditions

    Science.gov (United States)

    Prinari, Barbara; Demontis, Francesco; Li, Sitai; Horikis, Theodoros P.

    2018-04-01

    The inverse scattering transform (IST) with non-zero boundary conditions at infinity is developed for an m × m matrix nonlinear Schrödinger-type equation which, in the case m = 2, has been proposed as a model to describe hyperfine spin F = 1 spinor Bose-Einstein condensates with either repulsive interatomic interactions and anti-ferromagnetic spin-exchange interactions (self-defocusing case), or attractive interatomic interactions and ferromagnetic spin-exchange interactions (self-focusing case). The IST for this system was first presented by Ieda et al. (2007) , using a different approach. In our formulation, both the direct and the inverse problems are posed in terms of a suitable uniformization variable which allows to develop the IST on the standard complex plane, instead of a two-sheeted Riemann surface or the cut plane with discontinuities along the cuts. Analyticity of the scattering eigenfunctions and scattering data, symmetries, properties of the discrete spectrum, and asymptotics are derived. The inverse problem is posed as a Riemann-Hilbert problem for the eigenfunctions, and the reconstruction formula of the potential in terms of eigenfunctions and scattering data is provided. In addition, the general behavior of the soliton solutions is analyzed in detail in the 2 × 2 self-focusing case, including some special solutions not previously discussed in the literature.

  16. Potential hazards to embryo implantation: A human endometrial in vitro model to identify unwanted antigestagenic actions of chemicals

    International Nuclear Information System (INIS)

    Fischer, L.; Deppert, W.R.; Pfeifer, D.; Stanzel, S.; Weimer, M.; Hanjalic-Beck, A.; Stein, A.; Straßer, M.; Zahradnik, H.P.; Schaefer, W.R.

    2012-01-01

    Embryo implantation is a crucial step in human reproduction and depends on the timely development of a receptive endometrium. The human endometrium is unique among adult tissues due to its dynamic alterations during each menstrual cycle. It hosts the implantation process which is governed by progesterone, whereas 17β-estradiol regulates the preceding proliferation of the endometrium. The receptors for both steroids are targets for drugs and endocrine disrupting chemicals. Chemicals with unwanted antigestagenic actions are potentially hazardous to embryo implantation since many pharmaceutical antiprogestins adversely affect endometrial receptivity. This risk can be addressed by human tissue-specific in vitro assays. As working basis we compiled data on chemicals interacting with the PR. In our experimental work, we developed a flexible in vitro model based on human endometrial Ishikawa cells. Effects of antiprogestin compounds on pre-selected target genes were characterized by sigmoidal concentration–response curves obtained by RT-qPCR. The estrogen sulfotransferase (SULT1E1) was identified as the most responsive target gene by microarray analysis. The agonistic effect of progesterone on SULT1E1 mRNA was concentration-dependently antagonized by RU486 (mifepristone) and ZK137316 and, with lower potency, by 4-nonylphenol, bisphenol A and apigenin. The negative control methyl acetoacetate showed no effect. The effects of progesterone and RU486 were confirmed on the protein level by Western blotting. We demonstrated proof of principle that our Ishikawa model is suitable to study quantitatively effects of antiprogestin-like chemicals on endometrial target genes in comparison to pharmaceutical reference compounds. This test is useful for hazard identification and may contribute to reduce animal studies. -- Highlights: ► We compare progesterone receptor-mediated endometrial effects of chemicals and drugs. ► 4-Nonylphenol, bisphenol A and apigenin exert weak

  17. Potential hazards to embryo implantation: A human endometrial in vitro model to identify unwanted antigestagenic actions of chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, L.; Deppert, W.R. [Department of Obstetrics and Gynecology, University Hospital Freiburg (Germany); Pfeifer, D. [Department of Hematology and Oncology, University Hospital Freiburg (Germany); Stanzel, S.; Weimer, M. [Department of Biostatistics, German Cancer Research Center, Heidelberg (Germany); Hanjalic-Beck, A.; Stein, A.; Straßer, M.; Zahradnik, H.P. [Department of Obstetrics and Gynecology, University Hospital Freiburg (Germany); Schaefer, W.R., E-mail: wolfgang.schaefer@uniklinik-freiburg.de [Department of Obstetrics and Gynecology, University Hospital Freiburg (Germany)

    2012-05-01

    Embryo implantation is a crucial step in human reproduction and depends on the timely development of a receptive endometrium. The human endometrium is unique among adult tissues due to its dynamic alterations during each menstrual cycle. It hosts the implantation process which is governed by progesterone, whereas 17β-estradiol regulates the preceding proliferation of the endometrium. The receptors for both steroids are targets for drugs and endocrine disrupting chemicals. Chemicals with unwanted antigestagenic actions are potentially hazardous to embryo implantation since many pharmaceutical antiprogestins adversely affect endometrial receptivity. This risk can be addressed by human tissue-specific in vitro assays. As working basis we compiled data on chemicals interacting with the PR. In our experimental work, we developed a flexible in vitro model based on human endometrial Ishikawa cells. Effects of antiprogestin compounds on pre-selected target genes were characterized by sigmoidal concentration–response curves obtained by RT-qPCR. The estrogen sulfotransferase (SULT1E1) was identified as the most responsive target gene by microarray analysis. The agonistic effect of progesterone on SULT1E1 mRNA was concentration-dependently antagonized by RU486 (mifepristone) and ZK137316 and, with lower potency, by 4-nonylphenol, bisphenol A and apigenin. The negative control methyl acetoacetate showed no effect. The effects of progesterone and RU486 were confirmed on the protein level by Western blotting. We demonstrated proof of principle that our Ishikawa model is suitable to study quantitatively effects of antiprogestin-like chemicals on endometrial target genes in comparison to pharmaceutical reference compounds. This test is useful for hazard identification and may contribute to reduce animal studies. -- Highlights: ► We compare progesterone receptor-mediated endometrial effects of chemicals and drugs. ► 4-Nonylphenol, bisphenol A and apigenin exert weak

  18. THP-1 monocytes but not macrophages as a potential alternative for CD34+ dendritic cells to identify chemical skin sensitizers

    International Nuclear Information System (INIS)

    Lambrechts, Nathalie; Verstraelen, Sandra; Lodewyckx, Hanne; Felicio, Ana; Hooyberghs, Jef; Witters, Hilda; Tendeloo, Viggo van; Cauwenberge, Paul van; Nelissen, Inge; Heuvel, Rosette van den; Schoeters, Greet

    2009-01-01

    Early detection of the sensitizing potential of chemicals is an emerging issue for chemical, pharmaceutical and cosmetic industries. In our institute, an in vitro classification model for prediction of chemical-induced skin sensitization based on gene expression signatures in human CD34 + progenitor-derived dendritic cells (DC) has been developed. This primary cell model is able to closely mimic the induction phase of sensitization by Langerhans cells in the skin, but it has drawbacks, such as the availability of cord blood. The aim of this study was to investigate whether human in vitro cultured THP-1 monocytes or macrophages display a similar expression profile for 13 predictive gene markers previously identified in DC and whether they also possess a discriminating capacity towards skin sensitizers and non-sensitizers based on these marker genes. To this end, the cell models were exposed to 5 skin sensitizers (ammonium hexachloroplatinate IV, 1-chloro-2,4-dinitrobenzene, eugenol, para-phenylenediamine, and tetramethylthiuram disulfide) and 5 non-sensitizers (L-glutamic acid, methyl salicylate, sodium dodecyl sulfate, tributyltin chloride, and zinc sulfate) for 6, 10, and 24 h, and mRNA expression of the 13 genes was analyzed using real-time RT-PCR. The transcriptional response of 7 out of 13 genes in THP-1 monocytes was significantly correlated with DC, whereas only 2 out of 13 genes in THP-1 macrophages. After a cross-validation of a discriminant analysis of the gene expression profiles in the THP-1 monocytes, this cell model demonstrated to also have a capacity to distinguish skin sensitizers from non-sensitizers. However, the DC model was superior to the monocyte model for discrimination of (non-)sensitizing chemicals.

  19. VirtualToxLab — A platform for estimating the toxic potential of drugs, chemicals and natural products

    Energy Technology Data Exchange (ETDEWEB)

    Vedani, Angelo, E-mail: angelo.vedani@unibas.ch [Biographics Laboratory 3R, Klingelbergstrasse 50, 4056 Basel (Switzerland); Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 50, 4056 Basel (Switzerland); Dobler, Max [Biographics Laboratory 3R, Klingelbergstrasse 50, 4056 Basel (Switzerland); Smieško, Martin [Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 50, 4056 Basel (Switzerland)

    2012-06-01

    The VirtualToxLab is an in silico technology for estimating the toxic potential (endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity) of drugs, chemicals and natural products. The technology is based on an automated protocol that simulates and quantifies the binding of small molecules towards a series of proteins, known or suspected to trigger adverse effects. The toxic potential, a non-linear function ranging from 0.0 (none) to 1.0 (extreme), is derived from the individual binding affinities of a compound towards currently 16 target proteins: 10 nuclear receptors (androgen, estrogen α, estrogen β, glucocorticoid, liver X, mineralocorticoid, peroxisome proliferator-activated receptor γ, progesterone, thyroid α, and thyroid β), four members of the cytochrome P450 enzyme family (1A2, 2C9, 2D6, and 3A4), a cytosolic transcription factor (aryl hydrocarbon receptor) and a potassium ion channel (hERG). The interface to the technology allows building and uploading molecular structures, viewing and downloading results and, most importantly, rationalizing any prediction at the atomic level by interactively analyzing the binding mode of a compound with its target protein(s) in real-time 3D. The VirtualToxLab has been used to predict the toxic potential for over 2500 compounds: the results are posted on (http://www.virtualtoxlab.org). The free platform — the OpenVirtualToxLab — is accessible (in client–server mode) over the Internet. It is free of charge for universities, governmental agencies, regulatory bodies and non-profit organizations. -- Highlights: ► In silico technology for estimating the toxic potential of drugs and chemicals. ► Simulation of binding towards 16 proteins suspected to trigger adverse effects. ► Mechanistic interpretation and real-time 3D visualization. ► Accessible over the Internet. ► Free of charge for universities, governmental agencies, regulatory bodies and NPOs.

  20. VirtualToxLab — A platform for estimating the toxic potential of drugs, chemicals and natural products

    International Nuclear Information System (INIS)

    Vedani, Angelo; Dobler, Max; Smieško, Martin

    2012-01-01

    The VirtualToxLab is an in silico technology for estimating the toxic potential (endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity) of drugs, chemicals and natural products. The technology is based on an automated protocol that simulates and quantifies the binding of small molecules towards a series of proteins, known or suspected to trigger adverse effects. The toxic potential, a non-linear function ranging from 0.0 (none) to 1.0 (extreme), is derived from the individual binding affinities of a compound towards currently 16 target proteins: 10 nuclear receptors (androgen, estrogen α, estrogen β, glucocorticoid, liver X, mineralocorticoid, peroxisome proliferator-activated receptor γ, progesterone, thyroid α, and thyroid β), four members of the cytochrome P450 enzyme family (1A2, 2C9, 2D6, and 3A4), a cytosolic transcription factor (aryl hydrocarbon receptor) and a potassium ion channel (hERG). The interface to the technology allows building and uploading molecular structures, viewing and downloading results and, most importantly, rationalizing any prediction at the atomic level by interactively analyzing the binding mode of a compound with its target protein(s) in real-time 3D. The VirtualToxLab has been used to predict the toxic potential for over 2500 compounds: the results are posted on (http://www.virtualtoxlab.org). The free platform — the OpenVirtualToxLab — is accessible (in client–server mode) over the Internet. It is free of charge for universities, governmental agencies, regulatory bodies and non-profit organizations. -- Highlights: ► In silico technology for estimating the toxic potential of drugs and chemicals. ► Simulation of binding towards 16 proteins suspected to trigger adverse effects. ► Mechanistic interpretation and real-time 3D visualization. ► Accessible over the Internet. ► Free of charge for universities, governmental agencies, regulatory bodies and NPOs.

  1. Few-Layer Nanoplates of Bi 2 Se 3 and Bi 2 Te 3 with Highly Tunable Chemical Potential

    KAUST Repository

    Kong, Desheng

    2010-06-09

    A topological insulator (TI) represents an unconventional quantum phase of matter with insulating bulk band gap and metallic surface states. Recent theoretical calculations and photoemission spectroscopy measurements show that group V-VI materials Bi2Se3, Bi2Te3, and Sb2Te3 are TIs with a single Dirac cone on the surface. These materials have anisotropic, layered structures, in which five atomic layers are covalently bonded to form a quintuple layer, and quintuple layers interact weakly through van der Waals interaction to form the crystal. A few quintuple layers of these materials are predicted to exhibit interesting surface properties. Different from our previous nanoribbon study, here we report the synthesis and characterizations of ultrathin Bi2Te3 and Bi2Se3 nanoplates with thickness down to 3 nm (3 quintuple layers), via catalyst-free vapor-solid (VS) growth mechanism. Optical images reveal thickness-dependent color and contrast for nanoplates grown on oxidized silicon (300 nm SiO2/Si). As a new member of TI nanomaterials, ultrathin TI nanoplates have an extremely large surface-to-volume ratio and can be electrically gated more effectively than the bulk form, potentially enhancing surface state effects in transport measurements. Low-temperature transport measurements of a single nanoplate device, with a high-k dielectric top gate, show decrease in carrier concentration by several times and large tuning of chemical potential. © 2010 American Chemical Society.

  2. Chemical composition and nutritive potential of Cichorium intybus L. leaves from Montenegro

    Directory of Open Access Journals (Sweden)

    Jančić Dejan

    2016-01-01

    Full Text Available The leaves of chicory (Cichorium intybus L. plant have been used for centuries in Montenegro and other Mediterranean countries as a vegetable in salads, sauces and other types of appetizers and meals. The wild and cultivated chicory leaves from different location in Montenegro were analysed regarding several nutrients, major and trace element and vitamin composition using standard methods of analysis. The results of the study indicated that chicory leaves were rich in total dietary fiber and mineral content and had low energy value. Also, they were potential sources of useful nutrients such as potassium, calcium, manganese, iron, and vitamin A, with the average content of 391.9, 164.7, 0.55, 2.33 and 0.47 mg / 100 g in fresh leaves, respectively. Wild plants were superior to the cultivated ones regarding carbohydrate, calcium and manganese content. Origin of the chicory leaves significantly influenced most of the analyzed parameters.

  3. Chemical binding effects in resonance - potential interference scattering for harmonic crystals

    International Nuclear Information System (INIS)

    Kuwaifi, A.; Summerfield, G.C.

    1991-01-01

    The neutron scattering cross section which is the quantity directly measured in experiments is given by the absolute square of the scattering amplitude. For energies near a resonance, this yields three terms: potential, resonant and interference. In this paper we deal with the interference neutron scattering cross section which is written in terms of a three-point correlation function. This function is calculated for the ideal gas and harmonic crystal models. For short collision times, the interference result for harmonic crystals is the same as the ideal gas but it has an effective temperature. This is the same effective temperature as was previously found for absorption and pure resonant processes. Therefore, the interference scattering cross section can be treated in the same way as resonant scattering and absorption are treated using an ideal gas result with the usual effective temperature. (author)

  4. Potential of Coproduction of Energy, Fuels and Chemicals from Biobased Renewable Resources. Transition Path 3. Co-production of Energy, Fuels and Chemicals

    International Nuclear Information System (INIS)

    2006-11-01

    This report shows how in 2030, biobased alternatives can potentially cover up to 30% of the Netherlands' domestic energy and chemicals demand, effectively reducing CO2 emissions. Maximizing the economical potential of biobased alternatives seems the most attractive strategy. The method to compare various routes has been highly simplified and the conclusions of this report are only valid within the limitations of the underlying assumptions. Nevertheless, the Working group WISE BIOMAS of the Platform Biobased Raw Materials feels that the conclusions are valuable for Dutch policy makers and others interested in the use of biobased raw materials. In 2030, biobased alternatives are expected to be sufficiently competitive to fossil-based alternatives, even without subsidies. They are expected to play a significant role in an energy mix comprised of other renewables as well as 'clean' fossil energy sources. Presently, however, the Netherlands needs to step up its stimulation of biobased applications, through substantial investments in R and D programmes, demonstration plants, as well as measures to stimulate implementation. The whole package of tax reductions, local government purchases, etc., as well as direct financial support should amount to approximately 500 million euros per year. The simplified study presented here provides input for more realistic macro-economic scenario analysis taking actual and updated cost-availability relations including second generation biofuels and biochemicals, land use, international trade, etc., into account. Initial discussions with for instance the Netherlands Bureau for Economic Policy Analysis (Centraal Plan Bureau or CPB) have taken place, but are not covered in this report. It is urgently suggested to update macro-economic scenarios for securing the best Netherlands' position among the accelerating global development towards biobased resources

  5. Centrifugal micro-fluidic platform for radiochemistry: Potentialities for the chemical analysis of nuclear spent fuels

    International Nuclear Information System (INIS)

    Bruchet, Anthony; Mariet, Clarisse; Taniga, Velan; Descroix, Stephanie; Malaquin, Laurent; Goutelard, Florence

    2013-01-01

    The use of a centrifugal micro-fluidic platform is for the first time reported as an alternative to classical chromatographic procedures for radiochemistry. The original design of the micro-fluidic platform has been thought to fasten and simplify the prototyping process with the use of a circular platform integrating four rectangular microchips made of thermoplastic. The microchips, dedicated to anion-exchange chromatographic separations, integrate a localized monolithic stationary phase as well as injection and collection reservoirs. The results presented here were obtained with a simplified simulated nuclear spent fuel sample composed of non-radioactive isotopes of Europium and Uranium, in proportion usually found for uranium oxide nuclear spent fuel. While keeping the analytical results consistent with the conventional procedure (extraction yield for Europium of ∼97%), the use of the centrifugal micro-fluidic platform allowed to reduce the volume of liquid needed by a factor of ∼250. Thanks to their unique 'easy-to-use' features, centrifugal micro-fluidic platforms are potential successful candidates for the down-scaling of chromatographic separation of radioactive samples (automation, multiplexing, easy integration in glove-boxes environment and low cost of maintenance). (authors)

  6. The role of cell progression in potentiation of radiation lethality by hyperthermia and by chemical means

    International Nuclear Information System (INIS)

    Djordjevic, B.; Lange, C.S.

    1984-01-01

    Aerobic stationary dense cultures of HeLa cells show very little potentiation of radiation lethality when irradiated cells are incubated with procaine HCl for two hours at 37 0 C, but if cells are diluted in fresh medium after irradiation and incubated for two hours with procaine, a high degree of radiopotentiation is obtained. This effect is not cell density dependent, since the addition of heavily irradiated cells to achieve comparable densities did not diminish lethality in the diluted culture. Procaine radiopotentiation at 37 0 C could be prevented by simultaneous administration with procaine of the protein synthesis inhibitor cycloheximide. Since cycloheximide inhibits cell cycle progression (with block points in G1 and G2) progression is strongly implicated in the phenomenon of radiopotentiation. Cell progression may be also involved in hyperthermic radiopotentiation: adding cycloheximide during heating of irradiated cells at 41 0 C for two hours increased survival. This effect of cycloheximide is even more pronounced in cells also treated with procaine during heating, thus diminishing the interaction of heat and procaine in radiopotentiation. Data pertaining to cell progression in synchronous cultures of HeLa cells under various treatment conditions are presented and discussed

  7. Measurement of chemical leaching potential of sulfate from landfill disposed sulfate containing wastes.

    Science.gov (United States)

    Sun, Wenjie; Barlaz, Morton A

    2015-02-01

    A number of sulfate-containing wastes are disposed in municipal solid wastes (MSW) landfills including residues from coal, wood, and MSW combustion, and construction and demolition (C&D) waste. Under anaerobic conditions that dominate landfills, the sulfate can be reduced to hydrogen sulfide which is problematic for several reasons including its low odor threshold, toxicity, and corrosive nature. The overall objective of this study was to evaluate existing protocols for the quantification of total leachable sulfate from solid samples and to compare their effectiveness and efficiency with a new protocol described in this study. Methods compared include two existing acid extraction protocols commonly used in the U.S., a pH neutral protocol that requires multiple changes of the leaching solution, and a new acid extraction method. The new acid extraction method was shown to be simple and effective to measure the leaching potential of sulfate from a range of landfill disposed sulfate-containing wastes. However, the acid extraction methods do not distinguish between sulfate and other forms of sulfur and are thus most useful when sulfate is the only form of sulfur present. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. NOx Direct Decomposition: Potentially Enhanced Thermodynamics and Kinetics on Chemically Modified Ferroelectric Surfaces

    Science.gov (United States)

    Kakekhani, Arvin; Ismail-Beigi, Sohrab

    2014-03-01

    NOx are regulated pollutants produced during automotive combustion. As part of an effort to design catalysts for NOx decomposition that operate in oxygen rich environment and permit greater fuel efficiency, we study chemistry of NOx on (001) ferroelectric surfaces. Changing the polarization at such surfaces modifies electronic properties and leads to switchable surface chemistry. Using first principles theory, our previous work has shown that addition of catalytic RuO2 monolayer on ferroelectric PbTiO3 surface makes direct decomposition of NO thermodynamically favorable for one polarization. Furthermore, the usual problem of blockage of catalytic sites by strong oxygen binding is overcome by flipping polarization that helps desorb the oxygen. We describe a thermodynamic cycle for direct NO decomposition followed by desorption of N2 and O2. We provide energy barriers and transition states for key steps of the cycle as well as describing their dependence on polarization direction. We end by pointing out how a switchable order parameter of substrate,in this case ferroelectric polarization, allows us to break away from some standard compromises for catalyst design(e.g. the Sabatier principle). This enlarges the set of potentially catalytic metals. Primary support from Toyota Motor Engineering and Manufacturing, North America, Inc.

  9. Chemical characterisation of dredged sediments in relation to their potential use in civil engineering.

    Science.gov (United States)

    Zuliani, Tea; Mladenovič, Ana; Ščančar, Janez; Milačič, Radmila

    2016-04-01

    During capital and/or maintenance dredging operations, large amounts of material are produced. Instead of their discharge, dredged sediments may be a valuable natural resource if not contaminated. One of the possible areas of application is civil engineering. In the present work, the environmental status of seaport dredged sediment was evaluated in order to investigate its potential applicability as a secondary raw material. Sediments were analysed for element concentrations in digested samples, aqueous extracts and fractions from sequential extraction; for fluoride, chloride and sulphate concentrations in aqueous extracts; and for tributyltin (TBT). Granulometric and mineralogical compositions were also analysed. The elemental impact was evaluated by calculation of the enrichment factors. The total element concentrations determined showed moderate contamination of the dredged sediments as was confirmed also by their moderate enrichment factors, presumably as a result of industrial and port activities. Elemental concentrations in the aqueous extract were very low and therefore do not represent any hazard for the environment. The water-soluble element concentrations were under the threshold levels set by the EU Directive on the landfill of waste, on the basis of which the applicability of dredged sediments in civil engineering is evaluated, while the content of chloride and sulphate were above the threshold levels. It was found out that due to the large amounts of sediment available, civil engineering applications such as the construction of embankments and backfilling is the most beneficial recycling solution at present.

  10. Chemical Composition and Food Potential of Pachymerus nucleorum Larvae Parasitizing Acrocomia aculeata Kernels.

    Directory of Open Access Journals (Sweden)

    Ariana Vieira Alves

    Full Text Available Insect consumption as food is culturally practiced in various regions of the world. In Brazil, there are more than 130 species of edible insects registered, from nine orders, among which stands out the Coleoptera. The larva of the beetle Pachymerus nucleorum Fabricius, 1792, grows into the bocaiuva fruit (Acrocomia aculeata (Jacq. Lodd. Ex Mart., 1845, which has proven nutritional quality. The aim of this work was to evaluate the nutritional potential of P. nucleorum larvae compared to bocaiuva kernels for human consumption. Proteins were the second largest portion of the larvae nutritional composition (33.13%, with percentage higher than the bocaiuva kernels (14.21%. The larval lipid content (37.87% was also high, very close to the kernels (44.96%. The fraction corresponding to fatty acids in the oil extracted from the larvae was 40.17% for the saturated and 46.52% for the unsaturated. The antioxidant activity value was 24.3 uM trolox/g of oil extracted from larvae. The larvae tryptic activity was 0.032±0.006 nmol BAPNA/min. Both the larvae and the bocaiuva kernel presented absence of anti-nutritional factors. These results favor the use of P. nucleorum larvae as food, which are a great protein and lipid sources with considerable concentrations of unsaturated fatty acids compared to the bocaiuva kernel.

  11. Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication

    Directory of Open Access Journals (Sweden)

    Flávia V. Soares

    2018-04-01

    Full Text Available Organophosphorus compounds (OP are part of a group of compounds that may be hazardous to health. They are called neurotoxic agents because of their action on the nervous system, inhibiting the acetylcholinesterase (AChE enzyme and resulting in a cholinergic crisis. Their high toxicity and rapid action lead to irreversible damage to the nervous system, drawing attention to developing new treatment methods. The diisopropyl fluorophosphatase (DFPase enzyme has been considered as a potent biocatalyst for the hydrolysis of toxic OP and has potential for bioremediation of this kind of intoxication. In order to investigate the degradation process of the nerve agents Tabun, Cyclosarin and Soman through the wild-type DFPase, and taking into account their stereochemistry, theoretical studies were carried out. The intermolecular interaction energy and other parameters obtained from the molecular docking calculations were used to construct a data matrix, which were posteriorly treated by statistical analyzes of chemometrics, using the PCA (Principal Components Analysis multivariate analysis. The analyzed parameters seem to be quite important for the reaction mechanisms simulation (QM/MM. Our findings showed that the wild-type DFPase enzyme is stereoselective in hydrolysis, showing promising results for the catalytic degradation of the neurotoxic agents under study, with the degradation mechanism performed through two proposed pathways.

  12. Potentially beneficial spill-related effects of chemicals routinely added to crude oils

    International Nuclear Information System (INIS)

    Ross, S.; Maharaj, S.

    1993-01-01

    Amoco Trinidad Oil Company produces 60,000 bbl/d of oil from the Trinidadian offshore. The oil is pipelined ashore where it is processed and returned offshore to a buoy mooring for transport up Trinidad's east coast. Amoco Trinidad has developed comprehensive oil spill contingency plans, starting from computer models of spill scenarios. The models used initially assumed that the oils would emulsify quickly and the spills would become highly viscous and persistent, reaching the shoreline in 15-24 h. Such behavior would render ineffective the use of dispersants as a spill countermeasure. Studies showed a poor potential capability of physical recovery systems for spills off the Trinidad east coast due to high sea states, strong winds, and other factors. These results led to questioning of the spill model's assumptions, and laboratory tests were conducted to study the actual behavior of the crude oils. It was found that the oil was difficult to emulsify and highly prone to breakup and dispersion. These surprising results were explained by the presence of surfactants added during processing. A revised modelling exercise showed that if the surfactants stay with the oil, spills up to 100,000 bbl will dissipate in 15 h or less at average wind conditions. To guard against the possibility that the surfactants may not stay with the spilled oil, and to help accelerate dispersion of oil spills, Amoco Trinidad has developed a dispersant-use capacity for its spill contingency plan. It is suggested that additives normally added to crude oils during production and processing in other areas may also be providing spill cleanup benefits similar to those found in the Trinidad case. 9 refs., 1 fig., 4 tabs

  13. Semileptonic B to D Decays at Nonzero Recoil with 2+1 Flavors of Improved Staggered Quarks

    International Nuclear Information System (INIS)

    Qiu, Si-Wei; DeTar, Carleton; Du, Daping; Kronfeld, Andreas S.; Laiho, Jack; Van de Water, Ruth S.

    2011-01-01

    The Fermilab Lattice-MILC collaboration is completing a comprehensive program of heavy-light physics on the MILC (2+1)-flavor asqtad ensembles with lattice spacings as small as 0.045 fm and light-to-strange-quark mass ratios as low as 1/20. We use the Fermilab interpretation of the clover action for heavy valence quarks and the asqtad action for light valence quarks. The central goal of the program is to provide ever more exacting tests of the unitarity of the CKM matrix. We give a progress report on one part of the program, namely the analysis of the semileptonic decay B to D at both zero and nonzero recoil. Although final results are not presented, we discuss improvements in the analysis methods, the statistical errors, and the parameter coverage that we expect will lead to a significant reduction in the final error for |V cb | from this decay channel.

  14. Cellular uptake and cytotoxic potential of respirable bentonite particles with different quartz contents and chemical modifications in human lung fibroblasts

    Energy Technology Data Exchange (ETDEWEB)

    Geh, Stefan; Rettenmeier, Albert W.; Dopp, Elke [University Hospital, Institute of Hygiene and Occupational Medicine, Essen (Germany); Yuecel, Raif [University Hospital, Institute of Cell Biology (Cancer Research), Essen (Germany); Duffin, Rodger [Institute of Environmental Health Research (IUF), Duesseldorf (Germany); University of Edinburgh, ELEGI COLT Lab, Scotland (United Kingdom); Albrecht, Catrin; Borm, Paul J.A. [Institute of Environmental Health Research (IUF), Duesseldorf (Germany); Armbruster, Lorenz [Verein fuer Technische Sicherheit und Umweltschutz e.V., Gotha (Germany); Raulf-Heimsoth, Monika; Bruening, Thomas [Research Institute for Occupational Medicine of the Institutions for Statutory Accident Insurance and Prevention (BGFA), Bochum (Germany); Hoffmann, Eik [University of Rostock, Institute of Biology, Department of Cell Biology and Biosystems Technology, Rostock (Germany)

    2006-02-01

    Considering the biological reactivity of pure quartz in lung cells, there is a strong interest to clarify the cellular effects of respirable siliceous dusts, like bentonites. In the present study, we investigated the cellular uptake and the cytotoxic potential of bentonite particles (Oe< 10 {mu}m) with an {alpha}-quartz content of up to 6% and different chemical modifications (activation: alkaline, acidic, organic) in human lung fibroblasts (IMR90). Additionally, the ability of the particles to induce apoptosis in IMR90-cells and the hemolytic activity was tested. All bentonite samples were tested for endotoxins with the in vitro-Pyrogen test and were found to be negative. Cellular uptake of particles by IMR90-cells was studied by transmission electron microscopy (TEM). Cytotoxicity was analyzed in IMR90-cells by determination of viable cells using flow cytometry and by measuring of the cell respiratory activity. Induced apoptotic cells were detected by AnnexinV/Propidiumiodide-staining and gel electrophoresis. Our results demonstrate that activated bentonite particles are better taken up by IMR90-cells than untreated (native) bentonite particles. Also, activated bentonite particles with a quartz content of 5-6% were more cytotoxic than untreated bentonites or bentonites with a quartz content lower than 4%. The bentonite samples induced necrotic as well as apoptotic cell death. In general, bentonites showed a high membrane-damaging potential shown as hemolytic activity in human erythrocytes. We conclude that cellular effects of bentonite particles in human lung cells are enhanced after chemical treatment of the particles. The cytotoxic potential of the different bentonites is primarily characterized by a strong lysis of the cell membrane. (orig.)

  15. Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

    Science.gov (United States)

    Bereau, Tristan; DiStasio, Robert A.; Tkatchenko, Alexandre; von Lilienfeld, O. Anatole

    2018-06-01

    Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning (ML), coined IPML, which is transferable across small neutral organic and biologically relevant molecules. ML models provide on-the-fly predictions for environment-dependent local atomic properties: electrostatic multipole coefficients (significant error reduction compared to previously reported), the population and decay rate of valence atomic densities, and polarizabilities across conformations and chemical compositions of H, C, N, and O atoms. These parameters enable accurate calculations of intermolecular contributions—electrostatics, charge penetration, repulsion, induction/polarization, and many-body dispersion. Unlike other potentials, this model is transferable in its ability to handle new molecules and conformations without explicit prior parametrization: All local atomic properties are predicted from ML, leaving only eight global parameters—optimized once and for all across compounds. We validate IPML on various gas-phase dimers at and away from equilibrium separation, where we obtain mean absolute errors between 0.4 and 0.7 kcal/mol for several chemically and conformationally diverse datasets representative of non-covalent interactions in biologically relevant molecules. We further focus on hydrogen-bonded complexes—essential but challenging due to their directional nature—where datasets of DNA base pairs and amino acids yield an extremely encouraging 1.4 kcal/mol error. Finally, and as a first look, we consider IPML for denser systems: water clusters, supramolecular host-guest complexes, and the benzene crystal.

  16. ANATOMICAL CHARACTERISTICS AND CHEMICAL PROPERTIES OF THE BRANCH-WOOD OF Schizolobium amazonicum DUCKE SPECIES AND ITS POTENTIAL USES

    Directory of Open Access Journals (Sweden)

    Yusup Amin

    2013-10-01

    Full Text Available The scale of forest degradation and deforestation in Indonesia has inspired the use of lesser-known wood species, which are potentially abundant and so far has not much been utilized. Utilization of these woods should be imposed not only of the stem wood but also of the branch-wood portions. Schizolobiumamazonicum Ducke treeis one of those lesser-known species, and growing fast with an MAIof3.68 cm/year.In Indonesia this species is only found in the Purwodadi Botanical Garden. A research was conducted to study the basic characteristics (anatomical aspects and chemical properties of the branch-wood portion of this species. The branch-wood materials were obtained from the Purwodadi Botanical Garden situated in Pasuruan (East Java. The specimens used were the first branch of the trunk (stem of nine-year old S. amazonicum tree (= 29.46 cm. The branch-wood samples were then examined for the anatomical aspects (macroscopic and microscopic characteristics and chemical properties (chemical composition. Results revealed that the anatomical properties of S.amazonicum branch-wood exhibited close similarities to those of sengon wood; it was light in appearance and white in color. Its fiber averaged about 1500 μm, and based on the fiber dimension's derived values the branch- wood fiber of this species was categorized into first-class quality for pulp and paper manufacture. Further, the chemical composition of this branch-wood compared favorably with that of sengon and mangium wood. The composition of extractive content thatsoluble in alcohol-benzene; lignin; holocellulose; and α-cellulose of this branch-wood were 2.46; 28.71; 80.64; and 50.47%, respectively. The overall assessment implied that the branch-wood portion of S.amazonicum tree affords favorable potential to be developed as raw material for pulp and paper manufacture. Also, considering that both sengon and mangium woods were already used in the pulp and paper industries as well as the trees are

  17. The calculation of electron chemical potential and ion charge state and their influence on plasma conductivity in electrical explosion of metal wire

    International Nuclear Information System (INIS)

    Shi, Zongqian; Wang, Kun; Li, Yao; Shi, Yuanjie; Wu, Jian; Jia, Shenli

    2014-01-01

    The electron chemical potential and ion charge state (average ion charge and ion distribution) are important parameters in calculating plasma conductivity in electrical explosion of metal wire. In this paper, the calculating method of electron chemical potential and ion charge state is discussed at first. For the calculation of electron chemical potential, the ideal free electron gas model and Thomas-Fermi model are compared and analyzed in terms of the coupling constant of plasma. The Thomas-Fermi ionization model, which is used to calculate ion charge state, is compared with the method based on Saha equation. Furthermore, the influence of electron degenerated energy levels and ion excited states in Saha equation on the ion charge state is also analyzed. Then the influence of different calculating methods of electron chemical potential and ion charge state on plasma conductivity is discussed by applying them in the Lee-More conductivity model

  18. Null geodesics in black hole metrics with non-zero cosmological constant

    International Nuclear Information System (INIS)

    Stuchlik, Z.; Calvani, M.

    1990-02-01

    We study the radial motion along null geodesics in the Reissner-Nordstroem-de Sitter and Kerr-de Sitter space-times. We analyze the properties of the effective potential and we discuss circular orbits. We find that the radii of circular geodesics in the Reissner-Nordstroem-de Sitter space-time do not depend on the cosmological constant, and we explain this property using the optical reference geometry. In addition, we describe the unusual consequences of the interplay between rotation of the source and cosmological repulsion. (author). 16 refs, 8 figs

  19. Role of structural relaxations and chemical substitutions on piezoelectric fields and potential lineup in GaN/Al junctions

    Science.gov (United States)

    Picozzi, S.; Profeta, G.; Continenza, A.; Massidda, S.; Freeman, A. J.

    2002-04-01

    First-principles full-potential linearized augmented plane wave calculations are performed to clarify the role of the interface geometry on piezoelectric fields and potential lineups in [0001] wurtzite and [111]-zincblende GaN/Al junctions. The electric field (polarity and magnitude) is found to be strongly affected by atomic relaxations in the interface region. A procedure is used to evaluate the Schottky-barrier height in the presence of electric fields, showing that their effect is relatively small (a few tenths of an eV). These calculations assess the rectifying behavior of the GaN/Al contact, in agreement with experimental values for the barrier. We disentangle chemical and structural effects on the relevant properties (such as the potential discontinuity and the electric field) by studying unrelaxed ideal nitride/metal systems. Using simple electronegativity arguments, we outline the leading mechanisms that define the values of the electric field and Schottky barrier in these ideal systems. Finally, the transitivity rule is proved to be well satisfied.

  20. Carbon emissions reduction potential in the US chemicals and pulp and paper industries by applying CHP technologies

    International Nuclear Information System (INIS)

    Khrushch, M.; Worrell, E.; Price, L.; Martin, N.; Einstein, D.

    1999-01-01

    The chemical and the pulp/paper industries combined provide 55% of CHP generation in the US industry. Yet, significant potential for new CHP capacities exists in both industries. From the present steam consumption data, the authors estimate about 50 GW of additional technical potential for CHP in both industries. The reduced carbon emissions will be equivalent to 44% of the present carbon emissions in these industries. They find that most of the carbon emissions reductions can be achieved at negative costs. Depending on the assumptions used in calculations, the economic potential of CHP in these industries can be significantly lower, and carbon emissions mitigation costs can be much higher. Using sensitivity analyses, they determine that the largest effect on the CHP estimate have the assumptions in the costs of CHP technology, in the assumed discount rates, in improvements in efficiency of CHP technologies, and in the CHP equipment depreciation periods. Changes in fuel and electricity prices and the growth in the industries' steam demand have less of an effect. They conclude that the lowest carbon mitigation costs are achieved with the CHP facility is operated by the utility and when industrial company that owns the CHP unit can sell extra electricity and steam to the open wholesale market. Based on the results of the analyses they discuss policy implications

  1. Chemical and nano-mineralogical study for determining potential uses of legal Colombian gold mine sludge: Experimental evidence.

    Science.gov (United States)

    Sánchez-Peña, Nazly E; Narváez-Semanate, José L; Pabón-Patiño, Daniela; Fernández-Mera, Javier E; Oliveira, Marcos L S; da Boit, Kátia; Tutikian, Bernardo F; Crissien, Tito J; Pinto, Diana C; Serrano, Iván D; Ayala, Claudia I; Duarte, Ana L; Ruiz, José D; Silva, Luis F O

    2018-01-01

    The present study is focused on the chemical and nano-mineralogical characterization of sludge from gold mine activities, in order to put forward diverse solution alternatives, where lack of knowledge has been found. The sample was collected from "La Estrella" mine of Suarez, located in Department of Cauca, south-west Colombia. The sludge micro-structure and chemical composition were analyzed using a high resolution transmission electron microscopy (HR-TEM) equipped with a dispersive X-ray detector (EDS). X-ray diffraction technique was employed to identify the mineralogical phases present in the sludge. Additional mineralogical characterization was done by using RAMAN spectroscopy. Main findings points to its potential to be used as a fertilizer, this is why, mine sludge contains macronutrients such as P, Ca and S, together with micronutrients like Cu. However, the presence of goethite could decrease the mobilization of nutrients to soils, thus additional alternatives, for instance, a mixture with humus or another material containing Humic Acids should be done, in order to minimizing its retention effect. Additionally, another possible uses to explore could be as construction and ceramic material or in the wastewater treatment for nutrient retention and organic material removal. Rutile (TiO 2 nanoparticles) particles have been also detected, what could cause health concern due to its nanoparticle toxic character, mainly during gold extraction process. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Chemical Structure, Property and Potential Applications of Biosurfactants Produced by Bacillus subtilis in Petroleum Recovery and Spill Mitigation

    Science.gov (United States)

    Liu, Jin-Feng; Mbadinga, Serge Maurice; Yang, Shi-Zhong; Gu, Ji-Dong; Mu, Bo-Zhong

    2015-01-01

    Lipopeptides produced by microorganisms are one of the five major classes of biosurfactants known and they have received much attention from scientific and industrial communities due to their powerful interfacial and biological activities as well as environmentally friendly characteristics. Microbially produced lipopeptides are a series of chemical structural analogues of different families and, among them, 26 families covering about 90 lipopeptide compounds have been reported in the last two decades. This paper reviews the chemical structural characteristics and molecular behaviors of surfactin, one of the representative lipopeptides of the 26 families. In particular, two novel surfactin molecules isolated from cell-free cultures of Bacillus subtilis HSO121 are presented. Surfactins exhibit strong self-assembly ability to form sphere-like micelles and larger aggregates at very low concentrations. The amphipathic and surface properties of surfactins are related to the existence of the minor polar and major hydrophobic domains in the three 3-D conformations. In addition, the application potential of surfactin in bioremediation of oil spills and oil contaminants, and microbial enhanced oil recovery are discussed. PMID:25741767

  3. Chemical potential for the interacting classical gas and the ideal quantum gas obeying a generalized exclusion principle

    International Nuclear Information System (INIS)

    Sevilla, F J; Olivares-Quiroz, L

    2012-01-01

    In this work, we address the concept of the chemical potential μ in classical and quantum gases towards the calculation of the equation of state μ = μ(n, T) where n is the particle density and T the absolute temperature using the methods of equilibrium statistical mechanics. Two cases seldom discussed in elementary textbooks are presented with detailed calculations. The first one refers to the explicit calculation of μ for the interacting classical gas exemplified by van der Waals gas. For this purpose, we used the method described by van Kampen (1961 Physica 27 783). The second one refers to the calculation of μ for ideal quantum gases that obey a generalized Pauli's exclusion principle that leads to statistics that go beyond the Bose-Einstein and Fermi-Dirac cases. The audience targeted in this work corresponds mainly to advanced undergraduates and graduate students in the physical-chemical sciences but it is not restricted to them. In regard of this, we have put a special emphasis on showing some additional details of calculations that usually do not appear explicitly in textbooks. (paper)

  4. Chemical Structure, Property and Potential Applications of Biosurfactants Produced by Bacillus subtilis in Petroleum Recovery and Spill Mitigation

    Directory of Open Access Journals (Sweden)

    Jin-Feng Liu

    2015-03-01

    Full Text Available Lipopeptides produced by microorganisms are one of the five major classes of biosurfactants known and they have received much attention from scientific and industrial communities due to their powerful interfacial and biological activities as well as environmentally friendly characteristics. Microbially produced lipopeptides are a series of chemical structural analogues of different families and, among them, 26 families covering about 90 lipopeptide compounds have been reported in the last two decades. This paper reviews the chemical structural characteristics and molecular behaviors of surfactin, one of the representative lipopeptides of the 26 families. In particular, two novel surfactin molecules isolated from cell-free cultures of Bacillus subtilis HSO121 are presented. Surfactins exhibit strong self-assembly ability to form sphere-like micelles and larger aggregates at very low concentrations. The amphipathic and surface properties of surfactins are related to the existence of the minor polar and major hydrophobic domains in the three 3-D conformations. In addition, the application potential of surfactin in bioremediation of oil spills and oil contaminants, and microbial enhanced oil recovery are discussed.

  5. Graphene on Cu(111) at the nonzero temperatures: Molecular dynamic simulation

    Science.gov (United States)

    Sidorenkov, A. V.; Kolesnikov, S. V.; Saletsky, A. M.

    2017-11-01

    We present results of molecular dynamic simulation of continuous graphene monolayer on Cu(111). In this paper, we investigate the dependencies of the average binding energy and the average binding distance on the temperature. The interaction between carbon and copper atoms was described by Lennard-Jones potential. It is shown that the binding energy practically remains constant in a wide range of temperatures 0-800 K. However, in the same temperature range, the binding distance of graphene on Cu(111) surface has a linear dependence on temperature. The dependence of the linear thermal expansion coefficient of the binding distance on Lennard-Jones parameters has been calculated. We suggest a simple theoretical model to explain this dependence qualitatively.

  6. Anti-biofilm potential of phenolic acids: the influence of environmental pH and intrinsic physico-chemical properties.

    Science.gov (United States)

    Silva, Sara; Costa, Eduardo M; Horta, Bruno; Calhau, Conceição; Morais, Rui M; Pintado, M Manuela

    2016-09-13

    Phenolic acids are a particular group of small phenolic compounds which have exhibited some anti-biofilm activity, although the link between their activity and their intrinsic pH is not clear. Therefore, the present work examined the anti-biofilm activity (inhibition of biomass and metabolic activity) of phenolic acids in relation to the environmental pH, as well as other physico-chemical properties. The results indicate that, while Escherichia coli was not inhibited by the phenolic acids, both methicillin resistant Staphylococcus aureus and methicillin resistant Staphylococcus epidermidis were susceptible to the action of all phenolic acids, with the pH playing a relevant role in the activity: a neutral pH favored MRSE inhibition, while acidic conditions favored MRSA inhibition. Some links between molecular polarity and size were associated only with their potential as metabolic inhibitors, with the overall interactions hinting at a membrane-based mechanism for MRSA and a cytoplasmic effect for MRSE.

  7. Mixing of charged and neutral Bose condensates at nonzero temperature and magnetic field

    Directory of Open Access Journals (Sweden)

    Haber Alexander

    2017-01-01

    Full Text Available It is expected that in the interior of compact stars a proton superconductor coexists with and couples to a neutron superfluid. Starting from a field-theoretical model for two complex scalar fields – one of which is electrically charged – we derive a Ginzburg-Landau potential which includes entrainment between the two fluids and temperature effects from thermal excitations of the two scalar fields and the gauge field. The Ginzburg-Landau description is then used for an analysis of the phase structure in the presence of an external magnetic field. In particular, we study the effect of the superfluid on the flux tube phase by computing the various critical magnetic fields and deriving an approximation for the flux tube interaction. As a result, we point out differences to the naive expectations from an isolated superconductor, for instance the existence of a first-order flux tube onset, resulting in a more complicated phase structure in the region between type-I and type-II superconductivity.

  8. Linking hydrologic, physical and chemical habitat environments for the potential assessment of fish community rehabilitation in a developing city

    Science.gov (United States)

    Zhao, C. S.; Yang, S. T.; Liu, C. M.; Dou, T. W.; Yang, Z. L.; Yang, Z. Y.; Liu, X. L.; Xiang, H.; Nie, S. Y.; Zhang, J. L.; Mitrovic, S. M.; Yu, Q.; Lim, R. P.

    2015-04-01

    Aquatic ecological rehabilitation is increasingly attracting considerable public and research attention. An effective method that requires less data and expertise would help in the assessment of rehabilitation potential and in the monitoring of rehabilitation activities as complicated theories and excessive data requirements on assemblage information make many current assessment models expensive and limit their wide use. This paper presents an assessment model for restoration potential which successfully links hydrologic, physical and chemical habitat factors to fish assemblage attributes drawn from monitoring datasets on hydrology, water quality and fish assemblages at a total of 144 sites, where 5084 fish were sampled and tested. In this model three newly developed sub-models, integrated habitat index (IHSI), integrated ecological niche breadth (INB) and integrated ecological niche overlap (INO), are established to study spatial heterogeneity of the restoration potential of fish assemblages based on gradient methods of habitat suitability index and ecological niche models. To reduce uncertainties in the model, as many fish species as possible, including important native fish, were selected as dominant species with monitoring occurring over several seasons to comprehensively select key habitat factors. Furthermore, a detrended correspondence analysis (DCA) was employed prior to a canonical correspondence analysis (CCA) of the data to avoid the "arc effect" in the selection of key habitat factors. Application of the model to data collected at Jinan City, China proved effective reveals that three lower potential regions that should be targeted in future aquatic ecosystem rehabilitation programs. They were well validated by the distribution of two habitat parameters: river width and transparency. River width positively influenced and transparency negatively influenced fish assemblages. The model can be applied for monitoring the effects of fish assemblage restoration

  9. Aerobic biodegradation potential of endocrine disrupting chemicals in surface-water sediment at Rocky Mountains National Park, USA

    Science.gov (United States)

    Bradley, Paul M.; Battaglin, William A.; Iwanowicz, Luke R.; Clark, Jimmy M.; Journey, Celeste A.

    2016-01-01

    Endocrine disrupting chemicals (EDC) in surface water and bed sediment threaten the structure and function of aquatic ecosystems. In natural, remote, and protected surface-water environments where contaminant releases are sporadic, contaminant biodegradation is a fundamental driver of exposure concentration, timing, duration, and, thus, EDC ecological risk. Anthropogenic contaminants, including known and suspected EDC, were detected in surface water and sediment collected from 2 streams and 2 lakes in Rocky Mountains National Park (ROMO). The potential for aerobic EDC biodegradation was assessed in collected sediments using 6 14C-radiolabeled model compounds. Aerobic microbial mineralization of natural (estrone and 17β-estradiol) and synthetic (17α-ethinylestradiol) estrogen was significant at all sites. ROMO bed sediment microbial communities also effectively degraded the xenoestrogens, bisphenol-A and 4-nonylphenol. The same sediment samples exhibited little potential for aerobic biodegradation of triclocarban, however, illustrating the need to assess a wider range of contaminant compounds. The current results support recent concerns over the widespread environmental occurrence of carbanalide antibacterials, like triclocarban and triclosan, and suggest that backcountry use of products containing these compounds should be discouraged.

  10. Nonequilibrium chemical potential in a two-dimensional electron gas in the quantum-Hall-effect regime

    Energy Technology Data Exchange (ETDEWEB)

    Pokhabov, D. A., E-mail: pokhabov@isp.nsc.ru; Pogosov, A. G.; Budantsev, M. V.; Zhdanov, E. Yu.; Bakarov, A. K. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation)

    2016-08-15

    The nonequilibrium state of a two-dimensional electron gas in the quantum-Hall-effect regime is studied in Hall bars equipped with additional inner contacts situated within the bar. The magnetic-field dependence of the voltage drop between different contact pairs are studied at various temperatures. It was found that the voltage between the inner and outer contacts exhibits peaks of significant amplitude in narrow magnetic-field intervals near integer filling factors. Furthermore, the magnetic-field dependence of the voltage in these intervals exhibits a hysteresis, whereas the voltage between the outer contacts remains zero in the entire magnetic-field range. The appearance of the observed voltage peaks and their hysteretic behavior can be explained by an imbalance between the chemical potentials of edge and bulk states, resulting from nonequilibrium charge redistribution between the edge and bulk states when the magnetic field sweeps under conditions of the quantum Hall effect. The results of the study significantly complement the conventional picture of the quantum Hall effect, explicitly indicating the existence of a significant imbalance at the edge of the two-dimensional electron gas: the experimentally observed difference between the electrochemical potentials of the edge and bulk exceeds the distance between Landau levels by tens of times.

  11. Assessment of potential biomarkers, metallothionein and vitellogenin mRNA expressions in various chemically exposed benthic Chironomus riparius larvae

    Science.gov (United States)

    Park, Kiyun; Kwak, Inn-Sil

    2012-12-01

    The objective of this study was conducted to identify the possibility of using Chironomus metallothionein (MT) and vitellogenin (VTG) as biomarkers of stress caused by endocrinedisrupting chemicals (EDCs), heavy metals, herbicides and veterinary antibiotics. We characterized the MT and VTG cDNA in Chironomus riparius and evaluated their mRNA expression profiles following exposure to different environmental pollutants. The gene expression analysis showed that the MT mRNA levels increased significantly after long-term exposure to cadmium (Cd), copper (Cu), Lead (Pb), di(2-ethylhexyl) phthalate (DEHP), and 2,4-dichlorophenoxyacetic acid (2,4-D). Moreover, the VTG mRNA expression increased significantly in C. riparius larvae exposed to BPA, NP, DEHP, Cd, 2,4-D and fenbendazole. Evaluation of the long-term effects of environmental pollutants revealed up regulation of Chironomus MT mRNA in response to DEHP exposure among EDCs, and the level of the VTG mRNA was increased significantly following treatment with Cd and herbicide 2,4-D at all concentrations in a dose-dependent manner. These results indicate that VTG could be used as a potential biomarker of herbicide and Cd as well as EDCs, while MT was a potential biomarker of heavy metals such as Cd, Cu, and Pb in aquatic environments.

  12. Aerobic biodegradation potential of endocrine-disrupting chemicals in surface-water sediment at Rocky Mountain National Park, USA.

    Science.gov (United States)

    Bradley, Paul M; Battaglin, William A; Iwanowicz, Luke R; Clark, Jimmy M; Journey, Celeste A

    2016-05-01

    Endocrine-disrupting chemicals (EDCs) in surface water and bed sediment threaten the structure and function of aquatic ecosystems. In natural, remote, and protected surface-water environments where contaminant releases are sporadic, contaminant biodegradation is a fundamental driver of exposure concentration, timing, duration, and, thus, EDC ecological risk. Anthropogenic contaminants, including known and suspected EDCs, were detected in surface water and sediment collected from 2 streams and 2 lakes in Rocky Mountain National Park (Colorado, USA). The potential for aerobic EDC biodegradation was assessed in collected sediments using 6 (14) C-radiolabeled model compounds. Aerobic microbial mineralization of natural (estrone and 17β-estradiol) and synthetic (17α-ethinylestradiol) estrogen was significant at all sites. Bed sediment microbial communities in Rocky Mountain National Park also effectively degraded the xenoestrogens bisphenol-A and 4-nonylphenol. The same sediment samples exhibited little potential for aerobic biodegradation of triclocarban, however, illustrating the need to assess a wider range of contaminant compounds. The present study's results support recent concerns over the widespread environmental occurrence of carbanalide antibacterials, like triclocarban and triclosan, and suggest that backcountry use of products containing these compounds should be discouraged. Published 2015 Wiley Periodicals Inc. on behalf of SETAC. This article is a US Government work and, as such, is in the public domain in the United States of America.

  13. Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems.

    Science.gov (United States)

    Shi, Jiajia; Liu, Yuhai; Guo, Ran; Li, Xiaopei; He, Anqi; Gao, Yunlong; Wei, Yongju; Liu, Cuige; Zhao, Ying; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

    2015-11-01

    A new concentration series is proposed for the construction of a two-dimensional (2D) synchronous spectrum for orthogonal sample design analysis to probe intermolecular interaction between solutes dissolved in the same solutions. The obtained 2D synchronous spectrum possesses the following two properties: (1) cross peaks in the 2D synchronous spectra can be used to reflect intermolecular interaction reliably, since interference portions that have nothing to do with intermolecular interaction are completely removed, and (2) the two-dimensional synchronous spectrum produced can effectively avoid accidental collinearity. Hence, the correct number of nonzero eigenvalues can be obtained so that the number of chemical reactions can be estimated. In a real chemical system, noise present in one-dimensional spectra may also produce nonzero eigenvalues. To get the correct number of chemical reactions, we classified nonzero eigenvalues into significant nonzero eigenvalues and insignificant nonzero eigenvalues. Significant nonzero eigenvalues can be identified by inspecting the pattern of the corresponding eigenvector with help of the Durbin-Watson statistic. As a result, the correct number of chemical reactions can be obtained from significant nonzero eigenvalues. This approach provides a solid basis to obtain insight into subtle spectral variations caused by intermolecular interaction.

  14. REHABILITATION OF PATIENTS WITH ENCEPHALOPATHY CAUSED BY ACUTE CHEMICAL AGENTS POISONING. P300 OF AUDITORY EVENT RELATED POTENTIALS AND ELECTROENCEPHALOGRAPHY

    Directory of Open Access Journals (Sweden)

    I. U. Berezina

    2014-01-01

    Full Text Available RELEVANCE. Patients with encephalopathy due to acute chemical agents poisoning have some brain functioning changes and a cognitive impairment during the rehabilitation program. These changes require correction of appropriate diagnostic protocol and treatment.AIM. The aim of this study was to estimate changes of electroencephalography (EEG and the P3 component of the event related potential (P300 ERP that are observed in patients with encephalopathy due to acute chemical agents poisoning during stage of rehabilitation.MATERIAL AND METHODS. The study was included 25 patients (age 37 (32; 51 poisoned different kind of neurotoxic substances (drugs, ethanol and complicated by toxic and hypoxic encephalopathy. They have got the treatment of encephalopathy by mexidol intravenously, mesodiencephalic modulation (MDM and hyperbaric oxygen therapy (HBOT. All patients were recoded EEG (electroencephalograph of “MBN” company, Russia and P300 ERP (“Neuron-Spectrum-5/EP” of “Neurosoft”, Russia according to the international recommendations of clinical neurophysiologists. Neuropsychological testing was used for the assessment of cognitive functions.RESULTS. There were some disturbances in primary electroencephalograms of all subjects. The follow-up EEG recording showed the main group of patients who had got the treatment (mexidol, MDM, HBOT had more often (11 patients the EEG improvements compared to the controls (1 patient. The main group had more rarely the EEG impairments compared to the control group. 6 patients of main group and 3 patients of controls did not have EEG changes during the follow-up EEG recordings. All controls and 17 patients of the main group patients had different cognitive disturbances. After the treatment 15 patients of the main group had improved on neuropsychological tests (MMSE, Munsterberg test, Schulte table, Number Connecting Test. They also had a decrease in the N200, P300 peak latency and an increase in the N200, P300

  15. CORRELATION OF POTENTIAL Z AND PHYSICO-CHEMICAL PARAMETERS IN EXTRACTS OF GROUND SATURATION OF THE DR03, VALLEY OF THE MEZQUITAL, HIDALGO, MEXICO

    Directory of Open Access Journals (Sweden)

    Francisco Prieto Garcia

    2009-01-01

    Full Text Available The study of physico-chemical characterization of soils sustaining crops (8912 ha of the Actopan-Ixmiquilpan zone is realised, which are irrigated with black waters. The physico-chemical characterization was realised by means of established determinations in NOM-021- RECNAT-2000 from the saturation extracts. The potential Z was moderate in these extracts and were correlated with physico-chemical parameters. From the calculated correlations it was possible to be determined that a correlation between physico-chemical properties of grounds like the pH and the potential Z exists (pZ. Also other correspondences between the values of pZ settle down, with the years of applications of the irrigation with black waters in these grounds. These studies provide the bases for later evaluations of probable affectations to the quality of grounds by the extensive use of irrigation with black waters.

  16. Nonlinear image encryption using a fully phase nonzero-order joint transform correlator in the Gyrator domain

    Science.gov (United States)

    Vilardy, Juan M.; Millán, María S.; Pérez-Cabré, Elisabet

    2017-02-01

    A novel nonlinear image encryption scheme based on a fully phase nonzero-order joint transform correlator architecture (JTC) in the Gyrator domain (GD) is proposed. In this encryption scheme, the two non-overlapping data distributions of the input plane of the JTC are fully encoded in phase and this input plane is transformed using the Gyrator transform (GT); the intensity distribution captured in the GD represents a new definition of the joint Gyrator power distribution (JGPD). The JGPD is modified by two nonlinear operations with the purpose of retrieving the encrypted image, with enhancement of the decrypted signal quality and improvement of the overall security. There are three keys used in the encryption scheme, two random phase masks and the rotation angle of the GT, which are all necessary for a proper decryption. Decryption is highly sensitivity to changes of the rotation angle of the GT as well as to little changes in other parameters or keys. The proposed encryption scheme in the GD still preserves the shift-invariance properties originated in the JTC-based encryption in the Fourier domain. The proposed encryption scheme is more resistant to brute force attacks, chosen-plaintext attacks, known-plaintext attacks, and ciphertext-only attacks, as they have been introduced in the cryptanalysis of the JTC-based encryption system. Numerical results are presented and discussed in order to verify and analyze the feasibility and validity of the novel encryption-decryption scheme.

  17. The O(N) model at nonzero temperature: renormalization of the gap equations in Hartree and large-N approximations

    International Nuclear Information System (INIS)

    Lenaghan, J.T.; Rischke, D.H.

    2000-01-01

    The temperature dependence of the sigma meson and pion masses is studied in the framework of the O(N ) model. The Cornwall-Jackiw-Tomboulis formalism is applied to derive gap equations for the masses in the Hartree and large-N approximations. Renormalization of the gap equations is carried out within the cut-off and counter-term renormalization schemes. A consistent renormalization of the gap equations within the cut-off scheme is found to be possible only in the large-N approximation and for a finite value of the cut-off. On the other hand, the counter-term scheme allows for a consistent renormalization of both the large-N and Hartree approximations. In these approximations, the meson masses at a given nonzero temperature depend in general on the choice of the cut-off or renormalization scale. As an application, we also discuss the in-medium on-shell decay widths for sigma mesons and pions at rest. (author)

  18. A two-component wave equation for particles of spin 1/2 and non-zero rest mass

    International Nuclear Information System (INIS)

    Srivastava, T.

    1981-11-01

    We have discussed here the qualifications of the equation (delta 0 +sigmasup(k)deltasub(k))psi = -kappaTpsi, where deltasub(μ) is identical to delta/deltaxsup(μ), sigmasup(k) are the Pauli spin matrices, T is the linear operator which changes the sign of t, kappa=m 0 c/(h/2π) and psi a function with two components, as a suitable wave equation for a spin 1/2 particle with non-zero rest mass. We have established that both components of all its solutions satisfy the Klein-Gordon equation and that a 1-1 correspondence can be set up between its solutions and the positive energy solutions of the Dirac equation which preserves inner products (suitably defined for our case). We have then gone on to show covariance under transformations of the proper Lorentz group as also under space and time inversions and translations. Eigenfunctions of energy-momentum and spin have been explicitly found and it is shown that causality is preserved and a Green's function exists. A list appears, at the end, of points to be discussed in Part II of this paper, points which, it is hoped, will complete the acceptability of the theory. (author)

  19. Phonon self-energy corrections to non-zero wavevector phonon modes in single-layer graphene

    Science.gov (United States)

    Araujo, Paulo; Mafra, Daniela; Sato, Kentaro; Saito, Richiiro; Kong, Jing; Dresselhaus, Mildred

    2012-02-01

    Phonon self-energy corrections have mostly been studied theoretically and experimentally for phonon modes with zone-center (q = 0) wave-vectors. Here, gate-modulated Raman scattering is used to study phonons of a single layer of graphene (1LG) in the frequency range from 2350 to 2750 cm-1, which shows the G* and the G'-band features originating from a double-resonant Raman process with q 0. The observed phonon renormalization effects are different from what is observed for the zone-center q = 0 case. To explain our experimental findings, we explored the phonon self-energy for the phonons with non-zero wave-vectors (q 0) in 1LG in which the frequencies and decay widths are expected to behave oppositely to the behavior observed in the corresponding zone-center q = 0 processes. Within this framework, we resolve the identification of the phonon modes contributing to the G* Raman feature at 2450 cm-1 to include the iTO+LA combination modes with q 0 and the 2iTO overtone modes with q = 0, showing both to be associated with wave-vectors near the high symmetry point K in the Brillouin zone.

  20. Phonon Self-Energy Corrections to Nonzero Wave-Vector Phonon Modes in Single-Layer Graphene

    Science.gov (United States)

    Araujo, P. T.; Mafra, D. L.; Sato, K.; Saito, R.; Kong, J.; Dresselhaus, M. S.

    2012-07-01

    Phonon self-energy corrections have mostly been studied theoretically and experimentally for phonon modes with zone-center (q=0) wave vectors. Here, gate-modulated Raman scattering is used to study phonons of a single layer of graphene originating from a double-resonant Raman process with q≠0. The observed phonon renormalization effects are different from what is observed for the zone-center q=0 case. To explain our experimental findings, we explored the phonon self-energy for the phonons with nonzero wave vectors (q≠0) in single-layer graphene in which the frequencies and decay widths are expected to behave oppositely to the behavior observed in the corresponding zone-center q=0 processes. Within this framework, we resolve the identification of the phonon modes contributing to the G⋆ Raman feature at 2450cm-1 to include the iTO+LA combination modes with q≠0 and also the 2iTO overtone modes with q=0, showing both to be associated with wave vectors near the high symmetry point K in the Brillouin zone.

  1. The Effect of Nonzero Autocorrelation Coefficients on the Distributions of Durbin-Watson Test Estimator: Three Autoregressive Models

    Directory of Open Access Journals (Sweden)

    Mei-Yu LEE

    2014-11-01

    Full Text Available This paper investigates the effect of the nonzero autocorrelation coefficients on the sampling distributions of the Durbin-Watson test estimator in three time-series models that have different variance-covariance matrix assumption, separately. We show that the expected values and variances of the Durbin-Watson test estimator are slightly different, but the skewed and kurtosis coefficients are considerably different among three models. The shapes of four coefficients are similar between the Durbin-Watson model and our benchmark model, but are not the same with the autoregressive model cut by one-lagged period. Second, the large sample case shows that the three models have the same expected values, however, the autoregressive model cut by one-lagged period explores different shapes of variance, skewed and kurtosis coefficients from the other two models. This implies that the large samples lead to the same expected values, 2(1 – ρ0, whatever the variance-covariance matrix of the errors is assumed. Finally, comparing with the two sample cases, the shape of each coefficient is almost the same, moreover, the autocorrelation coefficients are negatively related with expected values, are inverted-U related with variances, are cubic related with skewed coefficients, and are U related with kurtosis coefficients.

  2. Experimental terrestrial soil-core microcosm test protocol. A method for measuring the potential ecological effects, fate, and transport of chemicals in terrestrial ecosystems

    Energy Technology Data Exchange (ETDEWEB)

    Van Voris, P.; Tolle, D.A.; Arthur, M.F.

    1985-06-01

    In order to protect the environment properly and have a realistic appraisal of how a chemical will act in the environment, tests of ecological effects and chemical fate must be performed on complex assemblages of biotic and abiotic components (i.e., microcosms) as well as single species. This protocol is one which could be added to a series of tests recently developed as guidelines for Section 4 of the Toxic Substances Control Act (P.L. 94-469; U.S.C., Section 2601-2629). The terrestrial soil-core microcosm is designed to supply site-specific and possibly regional information on the probable chemical fate and ecological effects resulting from release of a chemical substance to a terrestrial ecosystem. The EPA will use the data resulting from this test system to compare the potential hazards of a chemical with others that have been previously evaluated.

  3. Chemical mixtures in untreated water from public-supply wells in the U.S. — Occurrence, composition, and potential toxicity

    International Nuclear Information System (INIS)

    Toccalino, Patricia L.; Norman, Julia E.; Scott, Jonathon C.

    2012-01-01

    Chemical mixtures are prevalent in groundwater used for public water supply, but little is known about their potential health effects. As part of a large-scale ambient groundwater study, we evaluated chemical mixtures across multiple chemical classes, and included more chemical contaminants than in previous studies of mixtures in public-supply wells. We (1) assessed the occurrence of chemical mixtures in untreated source-water samples from public-supply wells, (2) determined the composition of the most frequently occurring mixtures, and (3) characterized the potential toxicity of mixtures using a new screening approach. The U.S. Geological Survey collected one untreated water sample from each of 383 public wells distributed across 35 states, and analyzed the samples for as many as 91 chemical contaminants. Concentrations of mixture components were compared to individual human-health benchmarks; the potential toxicity of mixtures was characterized by addition of benchmark-normalized component concentrations. Most samples (84%) contained mixtures of two or more contaminants, each at concentrations greater than one-tenth of individual benchmarks. The chemical mixtures that most frequently occurred and had the greatest potential toxicity primarily were composed of trace elements (including arsenic, strontium, or uranium), radon, or nitrate. Herbicides, disinfection by-products, and solvents were the most common organic contaminants in mixtures. The sum of benchmark-normalized concentrations was greater than 1 for 58% of samples, suggesting that there could be potential for mixtures toxicity in more than half of the public-well samples. Our findings can be used to help set priorities for groundwater monitoring and suggest future research directions for drinking-water treatment studies and for toxicity assessments of chemical mixtures in water resources. - Highlights: ► We assessed mixtures in untreated groundwater samples from public-supply wells. ► A screening

  4. Resolving the chemical structures of off-odorants and potentially harmful substances in toys-example of children's swords.

    Science.gov (United States)

    Denk, Philipp; Velasco-Schön, Cristina; Buettner, Andrea

    2017-09-01

    Most children's toys on the market are primarily made out of plastic and other complex composite materials. Consumer complaints about offensive odors or irritating effects associated with toy products have increased in recent years. One example is the strongly perceivable negative odor reported for a particular series of toy swords. Characterizing the presence of contaminants, including those that have the potential to be deleterious to health, in such products is a significant analytical challenge due to the high baseline abundance of chemical constituents of the materials used in the products. In the present study, the nature of offensive odorants associated with toy sword products was examined by gas chromatography (GC). After initial sensory evaluations, the volatile compounds from the toy products were recovered using solvent extraction and solvent-assisted flavor evaporation. The extracts were analyzed using GC-olfactometry (GC-O) and two-dimensional GC-O coupled with mass spectrometry (GC-GC-MS/O). A total of 26 odor-active compounds, including aromatic hydrocarbons and phenols, were identified among numerous non-odorous volatile by-products. These substances also included polycyclic aromatic hydrocarbons, which were analyzed by GC-MS. Representative substances were naphthalene and 1,2-dihydronaphthalene that exhibited moldy, mothball-like odor impressions, and phenol derivatives with leather-like, phenolic, horse-stable-like smells. The odorants detected correlated with the assigned attributes from the sensory analyses. This study clearly shows that the detection and identification of such odorous contaminants can provide key indications of potentially harmful yet unknown substances in everyday products such as toys. Graphical abstract ᅟ.

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

    Directory of Open Access Journals (Sweden)

    Minakshi Rana

    2016-07-01

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

  6. Physico-chemical Properties and Assessment of Edible Oil Potential of Peanuts Grown in Kurram Agency, Parachinar

    Directory of Open Access Journals (Sweden)

    Rahib Hussain

    2015-06-01

    Full Text Available This study was carried out to investigate the oil potential of peanuts for domestic and commercial uses. Peanut oil yield and the physico-chemical properties of extracted oil were investigated on different temperatures (50, 55, 60 and 65 °C and sun drying. Results showed maximum oil yield of 47.2 % at sun drying and lowest values of 37.0 % at 65 °C. Highest and lowest acid values are 25.52 and 5.89 mg/KOH/g at 60 °C and 50 °C respectively. The Free Fatty Acid (FFA content were obtained 12.76 and 2.94 mg/g at 60 °C and 50 °C, while saponification values were 61.71 and 32.25 mg/KOH/g at 60 °C and 50 °C respectively. The highest Peroxide value of 92 mg/KOH/g was recorded at 55 °C which dropped to 43.4 mg/KOH/g at 65 °C. Refractive index (RI and density were not changed significantly (p≤0.05 on all temperatures, while pH was somewhat higher on 50 °C. The moisture content was found lowest up to 3.0 % on 65 °C while highest was 5 % on 50 °C.

  7. Understanding chemical-potential-related transient pore-pressure response to improve real-time borehole (in)stability predictions

    Energy Technology Data Exchange (ETDEWEB)

    Tare, U.A.; Mody, F.K.; Mese, A.I. [Halliburton Energy Services, Cairo (Egypt)

    2000-11-01

    Experimental studies were conducted to explain the concept of a real-time wellbore (in)stability logging methodology. The role of the chemical potential of drilling fluids on transient pore pressure and time-dependent rock property alterations of shale formations was examined by providing details about a pore pressure transmission (PPT) test. The PPT experiments exposed formation (shale) cores under simulated downhole conditions to various salt solutions and drilling fluids. The main objective was to translate the results of the PPT tests to actual drilling conditions. A 20 per cent w/w calcium chloride solution was exposed to a Pierre II shale under high pressure in the PPT apparatus. The PPT test was used to estimate the impact of a drilling fluid on shale pore pressure. The efficiency of the salt solution/shale system was also estimated. Estimates of the dynamic rock properties were made based on the obtained acoustic data. It was determined that in order to accurately model time-dependent wellbore (in)stability in the field, it is important to calibrate representative shale core response to drilling fluids under realistic in-situ conditions. The 20 per cent w/w calcium chloride solution showed very low membrane efficiency of 4.45 per cent. It was concluded that changes in the shale dynamic rock properties as a function of test fluid exposure can be obtained from the simultaneous acquisition of sonic compression and shear wave velocity data. 12 refs., 5 figs.

  8. Physico-chemical properties and assessment of adible oil potential of peanuts grown in kurram agency, parachinar

    International Nuclear Information System (INIS)

    Hussain, R.; Sattar, S.; Zeb, M.

    2015-01-01

    This study was carried out to investigate the oil potential of peanuts for domestic and commercial uses. Peanut oil yield and the physico-chemical properties of extracted oil were investigated on different temperatures (50, 55, 60 and 65 degree C) and sun drying. Results showed maximum oil yield of 47.2 % at sun drying and lowest values of 37.0 % at 65 degree C. Highest and lowest acid values are 25.52 and 5.89 mg/KOH/g at 60 degree C and 50 degree C respectively. The Free Fatty Acid (FFA) content were obtained 12.76 and 2.94 mg/g at 60 degree C and 50 degree C, while saponification values were 61.71 and 32.25 mg/KOH/g at 60 degree C and 50 degree C respectively. The highest Peroxide value of 92 mg/KOH/g was recorded at 55 degree C which dropped to 43.4 mg/KOH/g at 65 degree C. Refractive index (RI) and density were not changed significantly (p<=0.05) on all temperatures, while pH was somewhat higher on 50 degree C. The moisture content was found lowest up to 3.0 % on 65 degree C while highest was 5 % on 50 degree C. (author)

  9. Matrix metalloproteinases regulate the formation of dendritic spine head protrusions during chemically induced long-term potentiation.

    Directory of Open Access Journals (Sweden)

    Zsuzsanna Szepesi

    Full Text Available Dendritic spines are are small membranous protrusions that extend from neuronal dendrites and harbor the majority of excitatory synapses. Increasing evidence has shown that matrix metalloproteinases (MMPs, a family of extracellularly acting and Zn(2+-dependent endopeptidases, are able to rapidly modulate dendritic spine morphology. Spine head protrusions (SHPs are filopodia-like processes that extend from the dendritic spine head, representing a form of postsynaptic structural remodeling in response to altered neuronal activity. Herein, we show that chemically induced long-term potentiation (cLTP in dissociated hippocampal cultures upregulates MMP-9 activity that controls the formation of SHPs. Blocking of MMPs activity or microtubule dynamics abolishes the emergence of SHPs. In addition, autoactive recombinant MMP-9, promotes the formation of SHPs in organotypic hippocampal slices. Furthermore, spines with SHPs gained postsynaptic α-amino-3-hydroxyl-5-methyl-4-isoxazole propionic acid (AMPA receptors upon cLTP and the synaptic delivery of AMPA receptors was controlled by MMPs. The present results strongly imply that MMP-9 is functionally involved in the formation of SHPs and the control of postsynaptic receptor distribution upon cLTP.

  10. The antimicrobial potential of algicolous marine fungi for counteracting multidrug-resistant bacteria: phylogenetic diversity and chemical profiling.

    Science.gov (United States)

    Gnavi, Giorgio; Palma Esposito, Fortunato; Festa, Carmen; Poli, Anna; Tedesco, Pietro; Fani, Renato; Monti, Maria Chiara; de Pascale, Donatella; D'Auria, Maria Valeria; Varese, Giovanna Cristina

    2016-01-01

    Marine fungi represent an important but still largely unexplored source of novel and potentially bioactive secondary metabolites. The antimicrobial activity of nine sterile mycelia isolated from the green alga Flabellia petiolata collected from the Mediterranean Sea was tested on four antibiotic-resistant bacterial strains using extracellular and intracellular extracts obtained from each fungal strain. The isolated fungi were identified at the molecular level and assigned to one of the Dothideomycetes, Sordariomycetes or Eurotiomycetes classes. Following assessment of inhibition of bacterial growth (IC50), all crude extracts were subjected to preliminary (1)H NMR and TLC analysis. According to preliminary pharmacologic and spectroscopic/chromatographic results, extracts of fungal strains MUT 4865, classified as Beauveria bassiana, and MUT 4861, classified as Microascacea sp.2, were selected for LC-HRMS analysis. Chemical profiling of antibacterial extracts from MUT 4861 and MUT 4865 by LC HRMS allowed identification of the main components of the crude extracts. Several sphingosine bases were identified, including a compound previously unreported from natural sources, which gave a rationale to the broad spectrum of antibacterial activity exhibited. Copyright © 2016 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

  11. Chemical rules on the assessment of antioxidant potential in food and food additives aimed at reducing oxidative stress and neurodegeneration.

    Science.gov (United States)

    Franco, Rafael; Martínez-Pinilla, Eva

    2017-11-15

    Antioxidants (aOXs) enlarge the useful life of products consumed by humans. Life requires oxidation of glucose/fatty acids and, therefore, "antioxidant" becomes an oxymoron when trying to define benefits in organisms living in an oxygen-rich atmosphere. According to basic physico-chemical principles, the in vivo aOX potential of food supplements is negligible when compared with the main aOX molecules in the animal Kingdom: glucose and fatty acids. Thus, the aOX assumption to improve life-quality is misleading as oxidative stress and exacerbation occur when oxidant foods (e.g. fava beans) are consumed. Evolution produced potent detoxification mechanisms to handle these situations. When age/genetic/environmental factors negatively impact on detoxification mechanisms, nutrition helps on providing metabolites/precursors needed for boosting innate resources. Ambiguous techniques that attempt to measure in vivo aOX power, should give way to measuring the level of supplements and their metabolites in body fluids/tissues, and to measure the efficacy on antioxidant boosting REDOX pathways. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

    Science.gov (United States)

    Jia, Weile; Lin, Lin

    2017-10-01

    Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

  13. Unusually large chemical potential shift in a degenerate semiconductor: Angle-resolved photoemission study of SnSe and Na-doped SnSe

    Science.gov (United States)

    Maeda, M.; Yamamoto, K.; Mizokawa, T.; Saini, N. L.; Arita, M.; Namatame, H.; Taniguchi, M.; Tan, G.; Zhao, L. D.; Kanatzidis, M. G.

    2018-03-01

    We have studied the electronic structure of SnSe and Na-doped SnSe by means of angle-resolved photoemission spectroscopy. The valence-band top reaches the Fermi level by the Na doping, indicating that Na-doped SnSe can be viewed as a degenerate semiconductor. However, in the Na-doped system, the chemical potential shift with temperature is unexpectedly large and is apparently inconsistent with the degenerate semiconductor picture. The large chemical potential shift and anomalous spectral shape are key ingredients for an understanding of the novel metallic state with the large thermoelectric performance in Na-doped SnSe.

  14. Assessing Uncertainties in Boundary Layer Transition Predictions for HIFiRE-1 at Non-zero Angles of Attack

    Science.gov (United States)

    Marek, Lindsay C.

    2011-01-01

    Boundary layer stability was analyzed for the HIFiRE-1 flight vehicle geometry for ground tests conducted at the CUBRC LENS I hypersonic shock test facility and the Langley Research Center (LaRC) 20- inch Mach 6 Tunnel. Boundary layer stability results were compared to transition onset location obtained from discrete heat transfer measurements from thin film gauges during the CUBRC test and spatially continuous heat transfer measurements from thermal phosphor paint data during the LaRC test. The focus of this analysis was on conditions at non-zero angles of attack as stability analysis has already been performed at zero degrees angle of attack. Also, the transition onset data obtained during flight testing was at nonzero angles of attack, so this analysis could be expanded in the future to include the results of the flight test data. Stability analysis was performed using the 2D parabolized stability software suite STABL (Stability and Transition Analysis for Hypersonic Boundary Layers) developed at the University of Minnesota and the mean flow solutions were computed using the DPLR finite volume Navier-Stokes computational fluid dynamics (CFD) solver. A center line slice of the 3D mean flow solution was used for the stability analysis to incorporate the angle of attack effects while still taking advantage of the 2D STABL software suite. The N-factors at transition onset and the value of Re(sub theta)/M(sub e), commonly used to predict boundary layer transition onset, were compared for all conditions analyzed. Ground test data was analyzed at Mach 7.2 and Mach 6.0 and angles of attack of 1deg, 3deg and 5deg. At these conditions, the flow was found to be second mode dominant for the HIFiRE-1 slender cone geometry. On the leeward side of the vehicle, a strong trend of transition onset location with angle of attack was observed as the boundary layer on the leeward side of the vehicle developed inflection points at streamwise positions on the vehicle that correlated to

  15. Energy Saving Potential, Costs and Uncertainties in the Industry: A Case Study of the Chemical Industry in Germany

    DEFF Research Database (Denmark)

    Bühler, Fabian; Guminski, Andrej; Gruber, Anna

    2017-01-01

    In Germany, 19.6 % of the industrial final energy consumption (FEC) can be allocated to the chemical industry. Energy efficiency measures with focus on the chemical industry could thus significantly contribute to reaching the German goal of reducing greenhouse gas emissions by 80 % in 2050 compared...

  16. Use of chemicals and biological products in Asian aquacultire and their potential environmental risks: a critical review

    NARCIS (Netherlands)

    Rico, A.; Satapornvanit, K.; Haque, M.M.; Min, J.; Nguyen, P.T.; Telfer, T.; Brink, van den P.J.

    2012-01-01

    Over the past few decades, Asian aquaculture production has intensified rapidly through the adoption of technological advances, and the use of a wide array of chemical and biological products to control sediment and water quality and to treat and prevent disease outbreaks. The use of chemicals in

  17. Enhancing the Benefit of the Chemical Mixture Methodology: A Report on Methodology Testing and Potential Approaches for Improving Performance

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Xiao-Ying; Yao, Juan; He, Hua; Glantz, Clifford S.; Booth, Alexander E.

    2012-01-01

    Extensive testing shows that the current version of the Chemical Mixture Methodology (CMM) is meeting its intended mission to provide conservative estimates of the health effects from exposure to airborne chemical mixtures. However, the current version of the CMM could benefit from several enhancements that are designed to improve its application of Health Code Numbers (HCNs) and employ weighting factors to reduce over conservatism.

  18. Chemical compositions of the marine algae Gracilaria salicornia (Rhodophyta) and Ulva lactuca (Chlorophyta) as a potential food source.

    Science.gov (United States)

    Tabarsa, Mehdi; Rezaei, Masoud; Ramezanpour, Zohreh; Waaland, Joseph Robert

    2012-09-01

    The nutritional compositions of two edible red (Gracilaria salicornia) and green (Ulva lactuca) seaweeds were determined to evaluate their possible uses as potential food ingredients. In general, these species contained limited amounts of lipids ranging between 0.99 and 2.00 g 100 g(-1) dry weight) and considerably high amount of minerals, especially in G. salicornia (38.91 g 100 g(-1) d.w.). The crude protein values varied between 9.58 and 10.69 g 100 g(-1) d.w. Amounts for total amino acids were 889.78 ± 22.64 mg g(-1) protein d.w. in G. salicornia and 543.3 ± 15.14 mg g(-1) protein d.w. in U. lactuca. The most abundant fatty acids were C12:0, C16:0, C20:4 ω6 and C22:5 ω3, in addition to C18:1 in G. salicornia. Both seaweed species were balanced sources of ω3 and ω6 fatty acids with a ratio of ω6/ω3 that varied between 1.2 and 1.17. Between the seaweeds investigated, high levels of K (2414.02-11 380.06 mg 100 g(-1) d.w.) were observed and the amounts of Ca, Na and Fe were higher than those reported for land plants. Thus, G. salicornia and U. lactuca may be utilised as value-added products for human nutrition purposes. Copyright © 2012 Society of Chemical Industry.

  19. Physico-chemical analysis and antimicrobial potential of A pis dorsata, A pis mellifera and Z iziphus jujube honey samples from Pakistan

    Directory of Open Access Journals (Sweden)

    Hira Fahim

    2014-08-01

    Conclusion: Physico-chemical analysis of honey samples confirmed good quality of honey according to the standards set by European Union Commission and Codex Alimentarius Commission. Evaluation of these honey samples confirms antimicrobial potential of particular types of honeys indigenous to Pakistan.

  20. Amorphization induced by chemical disorder in crystalline NiZr2: A molecular-dynamics study based on an n-body potential

    International Nuclear Information System (INIS)

    Massobrio, C.; Pontikis, V.; Martin, G.

    1989-01-01

    We present the first molecular-dynamics study of the amorphization of a crystalline alloy (NiZr 2 ) induced by chemical disorder. We used a n-body potential in conjunction with isobaric-isothermal molecular dynamics. The behavior of the pair distribution function suggests that the instability leading to the amorphous state is a first-order phase transformation

  1. Analysis of Probability of Non-zero Secrecy Capacity for Multi-hop Networks in Presence of Hardware Impairments over Nakagami-m Fading Channels

    Directory of Open Access Journals (Sweden)

    T.-T. Phu

    2016-12-01

    Full Text Available In this paper, we evaluate probability of non-zero secrecy capacity of multi-hop relay networks over Nakagami-m fading channels in presence of hardware impairments. In the considered protocol, a source attempts to transmit its data to a destination by using multi-hop randomize-and-forward (RF strategy. The data transmitted by the source and relays are overheard by an eavesdropper. For performance evaluation, we derive exact expressions of probability of non-zero secrecy capacity (PoNSC, which are expressed by sums of infinite series of exponential functions and exponential integral functions. We then perform Monte Carlo simulations to verify the theoretical analysis.

  2. Steady bound electromagnetic eigenstate arises in a homogeneous isotropic linear metamaterial with zero-real-part-of-impedance and nonzero-imaginary-part-of-wave-vector

    Science.gov (United States)

    Chen, Jiangwei; Dai, Yuyao; Yan, Lin; Zhao, Huimin

    2018-04-01

    In this paper, we shall demonstrate theoretically that steady bound electromagnetic eigenstate can arise in an infinite homogeneous isotropic linear metamaterial with zero-real-part-of-impedance and nonzero-imaginary-part-of-wave-vector, which is partly attributed to that, here, nonzero-imaginary-part-of-wave-vector is not involved with energy losses or gain. Altering value of real-part-of-impedance of the metamaterial, the bound electromagnetic eigenstate may become to be a progressive wave. Our work may be useful to further understand energy conversion and conservation properties of electromagnetic wave in the dispersive and absorptive medium and provides a feasible route to stop, store and release electromagnetic wave (light) conveniently by using metamaterial with near-zero-real-part-of-impedance.

  3. The ground water chemical characteristics of Beishan area-the China's potential high level radioactive waste repository

    International Nuclear Information System (INIS)

    Yang Tianxiao; Guo Yonghai

    2004-01-01

    The ground water chemical characteristics have impact on nuclide migration in high level waste repository, so the study on the ground water chemical characteristics is an important aspect in site screening and characterization. The geochemical modeling of the reaction trend between ground water and solid phase, the water-rock interaction modeling of the formation and evolution of ground water chemistry, the modeling of the reaction between ground water and nuclear waste are all carried out in this paper to study the ground water chemical characteristics in Beishan area. The study illustrates that the ground water chemical characteristics in Beishan area is favorable to the disposal of high level nuclear waste and to prevent the nuclides migration. (author)

  4. Potential of Near-Infrared Chemical Imaging as Process Analytical Technology Tool for Continuous Freeze-Drying.

    Science.gov (United States)

    Brouckaert, Davinia; De Meyer, Laurens; Vanbillemont, Brecht; Van Bockstal, Pieter-Jan; Lammens, Joris; Mortier, Séverine; Corver, Jos; Vervaet, Chris; Nopens, Ingmar; De Beer, Thomas

    2018-04-03

    Near-infrared chemical imaging (NIR-CI) is an emerging tool for process monitoring because it combines the chemical selectivity of vibrational spectroscopy with spatial information. Whereas traditional near-infrared spectroscopy is an attractive technique for water content determination and solid-state investigation of lyophilized products, chemical imaging opens up possibilities for assessing the homogeneity of these critical quality attributes (CQAs) throughout the entire product. In this contribution, we aim to evaluate NIR-CI as a process analytical technology (PAT) tool for at-line inspection of continuously freeze-dried pharmaceutical unit doses based on spin freezing. The chemical images of freeze-dried mannitol samples were resolved via multivariate curve resolution, allowing us to visualize the distribution of mannitol solid forms throughout the entire cake. Second, a mannitol-sucrose formulation was lyophilized with variable drying times for inducing changes in water content. Analyzing the corresponding chemical images via principal component analysis, vial-to-vial variations as well as within-vial inhomogeneity in water content could be detected. Furthermore, a partial least-squares regression model was constructed for quantifying the water content in each pixel of the chemical images. It was hence concluded that NIR-CI is inherently a most promising PAT tool for continuously monitoring freeze-dried samples. Although some practicalities are still to be solved, this analytical technique could be applied in-line for CQA evaluation and for detecting the drying end point.

  5. Chemical characterization of 21 species of marine macroalgae common in Norwegian waters: benefits of and limitations to their potential use in food and feed.

    Science.gov (United States)

    Biancarosa, Irene; Belghit, Ikram; Bruckner, Christian G; Liland, Nina S; Waagbø, Rune; Amlund, Heidi; Heesch, Svenja; Lock, Erik-Jan

    2018-03-01

    In the past few years, much effort has been invested into developing a new blue economy based on harvesting, cultivating and processing marine macroalgae in Norway. Macroalgae have high potential for a wide range of applications, e.g. as source of pharmaceuticals, production of biofuels or as food and feed. However, data on the chemical composition of macroalgae from Norwegian waters are scant. This study was designed to characterize the chemical composition of 21 algal species. Both macro- and micronutrients were analysed. Concentrations of heavy metals and the metalloid arsenic in the algae were also quantified. The results confirm that marine macroalgae contain nutrients which are relevant for both human and animal nutrition, the concentrations whereof are highly dependent on species. Although heavy metals and arsenic were detected in the algae studied, concentrations were mostly below maximum allowed levels set by food and feed legislation in the EU. This study provides chemical data on a wide range of algal species covering the three taxonomic groups (brown, red and green algae) and discusses both benefits of and potential limitations to their use for food and feed purposes. © 2017 The Authors. Journal of The Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry. © 2017 The Authors. Journal of The Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

  6. Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk.

    Science.gov (United States)

    Mung, Dorothea; Li, Liang

    2018-02-25

    There is an increasing demand for donor human milk to feed infants for various reasons including that a mother may be unable to provide sufficient amounts of milk for their child or the milk is considered unsafe for the baby. Selling and buying human milk via the Internet has gained popularity. However, there is a risk of human milk sold containing other adulterants such as animal or plant milk. Analytical tools for rapid detection of adulterants in human milk are needed. We report a quantitative metabolomics method for detecting potential milk adulterants (soy, almond, cow, goat and infant formula milk) in human milk. It is based on the use of a high-performance chemical isotope labeling (CIL) LC-MS platform to profile the metabolome of an unknown milk sample, followed by multivariate or univariate comparison of the resultant metabolomic profile with that of human milk to determine the differences. Using dansylation LC-MS to profile the amine/phenol submetabolome, we could detect an average of 4129 ± 297 (n = 9) soy metabolites, 3080 ± 470 (n = 9) almond metabolites, 4256 ± 136 (n = 18) cow metabolites, 4318 ± 198 (n = 9) goat metabolites, 4444 ± 563 (n = 9) infant formula metabolites, and 4020 ± 375 (n = 30) human metabolites. This high level of coverage allowed us to readily differentiate the six different types of samples. From the analysis of binary mixtures of human milk containing 5, 10, 25, 50 and 75% other type of milk, we demonstrated that this method could be used to detect the presence of as low as 5% adulterant in human milk. We envisage that this method could be applied to detect contaminant or adulterant in other types of food or drinks. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. SWMF simulation of field-aligned currents for a varying northward and duskward IMF with nonzero dipole tilt

    Directory of Open Access Journals (Sweden)

    H. Wang

    2008-06-01

    Full Text Available This study concentrates on the FACs distribution for the varying northward and duskward interplanetary magnetic field (IMF conditions when the dipole tilt is nonzero. A global MHD simulation (the Space Weather Modeling Framework, SWMF has been used to perform this study. Hemispheric asymmetry of the time evolution of northward IMF Bz (NBZ FACs is found. As the IMF changes from strictly northward to duskward, NBZ FACs shift counterclockwise in both summer and winter hemispheres. However, in the winter hemisphere, the counterclockwise rotation prohibits the duskward NBZ FACs from evolving into the midday R1 FACs. The midday R1 FACs seem to be an intrusion of dawnside R1 FACs. In the summer hemisphere, the NBZ FACs can evolve into the DPY FACs, consisting of the midday R0 and R1 FACs, after the counterclockwise rotation. The hemispheric asymmetry is due to the fact that the dipole tilt favors more reconnection between the IMF and the summer magnetosphere. When mapping the NBZ and DPY FACs into the magnetosphere it is found that the NBZ currents are located on both open and closed field lines, irrespective of the IMF direction. For the DPY FACs the hemispheric asymmetry emerges: the midday R1 FACs and a small part of R0 FACs are on closed field lines in the winter hemisphere, while a small part of the midday R1 FACs and all the R0 FACs are on open field lines in the summer hemisphere. Both IMF By and dipole tilt cause the polar cap hemispheric and local time asymmetric. When the IMF is northward, the summer polar cap is closed on the nightside while the winter polar cap is open. The polar cap boundary tends to move equatorward as the IMF rotates from northward to duskward, except in the summer hemisphere, the polar cap on the dawnside shifts poleward when the clock angle is less than 10°. The further poleward displacement of the polar cap boundary on one oval side is caused by the twist of the tail plasma sheet, which is in accordance with the

  8. Asymmetric kinetic equilibria: Generalization of the BAS model for rotating magnetic profile and non-zero electric field

    Science.gov (United States)

    Dorville, Nicolas; Belmont, Gérard; Aunai, Nicolas; Dargent, Jérémy; Rezeau, Laurence

    2015-09-01

    , 110702 (2013)], and more recently in a fully kinetic simulation as well [J. Dargent and N. Aunai, Phys. Plasmas (submitted)]. Nevertheless, in most asymmetric layers like the terrestrial magnetopause, one would indeed expect a magnetic field rotation from one direction to another without going through zero [J. Berchem and C. T. Russell, J. Geophys. Res. 87, 8139-8148 (1982)], and a non-zero normal electric field. In this paper, we propose the corresponding generalization: in the model presented, the profiles can be freely imposed for the magnetic field rotation (although restricted to a 180 rotation hitherto) and for the normal electric field. As it was done previously, the equilibrium is tested with a hybrid simulation.

  9. Asymmetric kinetic equilibria: Generalization of the BAS model for rotating magnetic profile and non-zero electric field

    International Nuclear Information System (INIS)

    Dorville, Nicolas; Belmont, Gérard; Aunai, Nicolas; Dargent, Jérémy; Rezeau, Laurence

    2015-01-01

    ) 20, 110702 (2013)], and more recently in a fully kinetic simulation as well [J. Dargent and N. Aunai, Phys. Plasmas (submitted)]. Nevertheless, in most asymmetric layers like the terrestrial magnetopause, one would indeed expect a magnetic field rotation from one direction to another without going through zero [J. Berchem and C. T. Russell, J. Geophys. Res. 87, 8139–8148 (1982)], and a non-zero normal electric field. In this paper, we propose the corresponding generalization: in the model presented, the profiles can be freely imposed for the magnetic field rotation (although restricted to a 180 rotation hitherto) and for the normal electric field. As it was done previously, the equilibrium is tested with a hybrid simulation

  10. Energy saving analysis and management modeling based on index decomposition analysis integrated energy saving potential method: Application to complex chemical processes

    International Nuclear Information System (INIS)

    Geng, Zhiqiang; Gao, Huachao; Wang, Yanqing; Han, Yongming; Zhu, Qunxiong

    2017-01-01

    Highlights: • The integrated framework that combines IDA with energy-saving potential method is proposed. • Energy saving analysis and management framework of complex chemical processes is obtained. • This proposed method is efficient in energy optimization and carbon emissions of complex chemical processes. - Abstract: Energy saving and management of complex chemical processes play a crucial role in the sustainable development procedure. In order to analyze the effect of the technology, management level, and production structure having on energy efficiency and energy saving potential, this paper proposed a novel integrated framework that combines index decomposition analysis (IDA) with energy saving potential method. The IDA method can obtain the level of energy activity, energy hierarchy and energy intensity effectively based on data-drive to reflect the impact of energy usage. The energy saving potential method can verify the correctness of the improvement direction proposed by the IDA method. Meanwhile, energy efficiency improvement, energy consumption reduction and energy savings can be visually discovered by the proposed framework. The demonstration analysis of ethylene production has verified the practicality of the proposed method. Moreover, we can obtain the corresponding improvement for the ethylene production based on the demonstration analysis. The energy efficiency index and the energy saving potential of these worst months can be increased by 6.7% and 7.4%, respectively. And the carbon emissions can be reduced by 7.4–8.2%.

  11. Assessing the carcinogenic potential of low-dose exposures to chemical mixtures in the environment: the challenge ahead.

    Science.gov (United States)

    Goodson, William H; Lowe, Leroy; Carpenter, David O; Gilbertson, Michael; Manaf Ali, Abdul; Lopez de Cerain Salsamendi, Adela; Lasfar, Ahmed; Carnero, Amancio; Azqueta, Amaya; Amedei, Amedeo; Charles, Amelia K; Collins, Andrew R; Ward, Andrew; Salzberg, Anna C; Colacci, Annamaria; Olsen, Ann-Karin; Berg, Arthur; Barclay, Barry J; Zhou, Binhua P; Blanco-Aparicio, Carmen; Baglole, Carolyn J; Dong, Chenfang; Mondello, Chiara; Hsu, Chia-Wen; Naus, Christian C; Yedjou, Clement; Curran, Colleen S; Laird, Dale W; Koch, Daniel C; Carlin, Danielle J; Felsher, Dean W; Roy, Debasish; Brown, Dustin G; Ratovitski, Edward; Ryan, Elizabeth P; Corsini, Emanuela; Rojas, Emilio; Moon, Eun-Yi; Laconi, Ezio; Marongiu, Fabio; Al-Mulla, Fahd; Chiaradonna, Ferdinando; Darroudi, Firouz; Martin, Francis L; Van Schooten, Frederik J; Goldberg, Gary S; Wagemaker, Gerard; Nangami, Gladys N; Calaf, Gloria M; Williams, Graeme; Wolf, Gregory T; Koppen, Gudrun; Brunborg, Gunnar; Lyerly, H Kim; Krishnan, Harini; Ab Hamid, Hasiah; Yasaei, Hemad; Sone, Hideko; Kondoh, Hiroshi; Salem, Hosni K; Hsu, Hsue-Yin; Park, Hyun Ho; Koturbash, Igor; Miousse, Isabelle R; Scovassi, A Ivana; Klaunig, James E; Vondráček, Jan; Raju, Jayadev; Roman, Jesse; Wise, John Pierce; Whitfield, Jonathan R; Woodrick, Jordan; Christopher, Joseph A; Ochieng, Josiah; Martinez-Leal, Juan Fernando; Weisz, Judith; Kravchenko, Julia; Sun, Jun; Prudhomme, Kalan R; Narayanan, Kannan Badri; Cohen-Solal, Karine A; Moorwood, Kim; Gonzalez, Laetitia; Soucek, Laura; Jian, Le; D'Abronzo, Leandro S; Lin, Liang-Tzung; Li, Lin; Gulliver, Linda; McCawley, Lisa J; Memeo, Lorenzo; Vermeulen, Louis; Leyns, Luc; Zhang, Luoping; Valverde, Mahara; Khatami, Mahin; Romano, Maria Fiammetta; Chapellier, Marion; Williams, Marc A; Wade, Mark; Manjili, Masoud H; Lleonart, Matilde E; Xia, Menghang; Gonzalez, Michael J; Karamouzis, Michalis V; Kirsch-Volders, Micheline; Vaccari, Monica; Kuemmerle, Nancy B; Singh, Neetu; Cruickshanks, Nichola; Kleinstreuer, Nicole; van Larebeke, Nik; Ahmed, Nuzhat; Ogunkua, Olugbemiga; Krishnakumar, P K; Vadgama, Pankaj; Marignani, Paola A; Ghosh, Paramita M; Ostrosky-Wegman, Patricia; Thompson, Patricia A; Dent, Paul; Heneberg, Petr; Darbre, Philippa; Sing Leung, Po; Nangia-Makker, Pratima; Cheng, Qiang Shawn; Robey, R Brooks; Al-Temaimi, Rabeah; Roy, Rabindra; Andrade-Vieira, Rafaela; Sinha, Ranjeet K; Mehta, Rekha; Vento, Renza; Di Fiore, Riccardo; Ponce-Cusi, Richard; Dornetshuber-Fleiss, Rita; Nahta, Rita; Castellino, Robert C; Palorini, Roberta; Abd Hamid, Roslida; Langie, Sabine A S; Eltom, Sakina E; Brooks, Samira A; Ryeom, Sandra; Wise, Sandra S; Bay, Sarah N; Harris, Shelley A; Papagerakis, Silvana; Romano, Simona; Pavanello, Sofia; Eriksson, Staffan; Forte, Stefano; Casey, Stephanie C; Luanpitpong, Sudjit; Lee, Tae-Jin; Otsuki, Takemi; Chen, Tao; Massfelder, Thierry; Sanderson, Thomas; Guarnieri, Tiziana; Hultman, Tove; Dormoy, Valérian; Odero-Marah, Valerie; Sabbisetti, Venkata; Maguer-Satta, Veronique; Rathmell, W Kimryn; Engström, Wilhelm; Decker, William K; Bisson, William H; Rojanasakul, Yon; Luqmani, Yunus; Chen, Zhenbang; Hu, Zhiwei

    2015-06-01

    Lifestyle factors are responsible for a considerable portion of cancer incidence worldwide, but credible estimates from the World Health Organization and the International Agency for Research on Cancer (IARC) suggest that the fraction of cancers attributable to toxic environmental exposures is between 7% and 19%. To explore the hypothesis that low-dose exposures to mixtures of chemicals in the environment may be combining to contribute to environmental carcinogenesis, we reviewed 11 hallmark phenotypes of cancer, multiple priority target sites for disruption in each area and prototypical chemical disruptors for all targets, this included dose-response characterizations, evidence of low-dose effects and cross-hallmark effects for all targets and chemicals. In total, 85 examples of chemicals were reviewed for actions on key pathways/mechanisms related to carcinogenesis. Only 15% (13/85) were found to have evidence of a dose-response threshold, whereas 59% (50/85) exerted low-dose effects. No dose-response information was found for the remaining 26% (22/85). Our analysis suggests that the cumulative effects of individual (non-carcinogenic) chemicals acting on different pathways, and a variety of related systems, organs, tissues and cells could plausibly conspire to produce carcinogenic synergies. Additional basic research on carcinogenesis and research focused on low-dose effects of chemical mixtures needs to be rigorously pursued before the merits of this hypothesis can be further advanced. However, the structure of the World Health Organization International Programme on Chemical Safety 'Mode of Action' framework should be revisited as it has inherent weaknesses that are not fully aligned with our current understanding of cancer biology. © The Author 2015. Published by Oxford University Press.

  12. Assessing the carcinogenic potential of low-dose exposures to chemical mixtures in the environment: the challenge ahead

    Science.gov (United States)

    Goodson, William H.; Lowe, Leroy; Carpenter, David O.; Gilbertson, Michael; Manaf Ali, Abdul; Lopez de Cerain Salsamendi, Adela; Lasfar, Ahmed; Carnero, Amancio; Azqueta, Amaya; Amedei, Amedeo; Charles, Amelia K.; Collins, Andrew R.; Ward, Andrew; Salzberg, Anna C.; Colacci, Anna Maria; Olsen, Ann-Karin; Berg, Arthur; Barclay, Barry J.; Zhou, Binhua P.; Blanco-Aparicio, Carmen; Baglole, Carolyn J.; Dong, Chenfang; Mondello, Chiara; Hsu, Chia-Wen; Naus, Christian C.; Yedjou, Clement; Curran, Colleen S.; Laird, Dale W.; Koch, Daniel C.; Carlin, Danielle J.; Felsher, Dean W.; Roy, Debasish; Brown, Dustin G.; Ratovitski, Edward; Ryan, Elizabeth P.; Corsini, Emanuela; Rojas, Emilio; Moon, Eun-Yi; Laconi, Ezio; Marongiu, Fabio; Al-Mulla, Fahd; Chiaradonna, Ferdinando; Darroudi, Firouz; Martin, Francis L.; Van Schooten, Frederik J.; Goldberg, Gary S.; Wagemaker, Gerard; Nangami, Gladys N.; Calaf, Gloria M.; Williams, Graeme P.; Wolf, Gregory T.; Koppen, Gudrun; Brunborg, Gunnar; Lyerly, H. Kim; Krishnan, Harini; Ab Hamid, Hasiah; Yasaei, Hemad; Sone, Hideko; Kondoh, Hiroshi; Salem, Hosni K.; Hsu, Hsue-Yin; Park, Hyun Ho; Koturbash, Igor; Miousse, Isabelle R.; Scovassi, A.Ivana; Klaunig, James E.; Vondráček, Jan; Raju, Jayadev; Roman, Jesse; Wise, John Pierce; Whitfield, Jonathan R.; Woodrick, Jordan; Christopher, Joseph A.; Ochieng, Josiah; Martinez-Leal, Juan Fernando; Weisz, Judith; Kravchenko, Julia; Sun, Jun; Prudhomme, Kalan R.; Narayanan, Kannan Badri; Cohen-Solal, Karine A.; Moorwood, Kim; Gonzalez, Laetitia; Soucek, Laura; Jian, Le; D’Abronzo, Leandro S.; Lin, Liang-Tzung; Li, Lin; Gulliver, Linda; McCawley, Lisa J.; Memeo, Lorenzo; Vermeulen, Louis; Leyns, Luc; Zhang, Luoping; Valverde, Mahara; Khatami, Mahin; Romano, Maria Fiammetta; Chapellier, Marion; Williams, Marc A.; Wade, Mark; Manjili, Masoud H.; Lleonart, Matilde E.; Xia, Menghang; Gonzalez Guzman, Michael J.; Karamouzis, Michalis V.; Kirsch-Volders, Micheline; Vaccari, Monica; Kuemmerle, Nancy B.; Singh, Neetu; Cruickshanks, Nichola; Kleinstreuer, Nicole; van Larebeke, Nik; Ahmed, Nuzhat; Ogunkua, Olugbemiga; Krishnakumar, P.K.; Vadgama, Pankaj; Marignani, Paola A.; Ghosh, Paramita M.; Ostrosky-Wegman, Patricia; Thompson, Patricia A.; Dent, Paul; Heneberg, Petr; Darbre, Philippa; Leung, Po Sing; Nangia-Makker, Pratima; Cheng, Qiang (Shawn); Robey, R.Brooks; Al-Temaimi, Rabeah; Roy, Rabindra; Andrade-Vieira, Rafaela; Sinha, Ranjeet K.; Mehta, Rekha; Vento, Renza; Di Fiore, Riccardo; Ponce-Cusi, Richard; Dornetshuber-Fleiss, Rita; Nahta, Rita; Castellino, Robert C.; Palorini, Roberta; Hamid, Roslida A.; Langie, Sabine A.S.; Eltom, Sakina E.; Brooks, Samira A.; Ryeom, Sandra; Wise, Sandra S.; Bay, Sarah N.; Harris, Shelley A.; Papagerakis, Silvana; Romano, Simona; Pavanello, Sofia; Eriksson, Staffan; Forte, Stefano; Casey, Stephanie C.; Luanpitpong, Sudjit; Lee, Tae-Jin; Otsuki, Takemi; Chen, Tao; Massfelder, Thierry; Sanderson, Thomas; Guarnieri, Tiziana; Hultman, Tove; Dormoy, Valérian; Odero-Marah, Valerie; Sabbisetti, Venkata; Maguer-Satta, Veronique; Rathmell, W.Kimryn; Engström, Wilhelm; Decker, William K.; Bisson, William H.; Rojanasakul, Yon; Luqmani, Yunus; Chen, Zhenbang; Hu, Zhiwei

    2015-01-01

    Lifestyle factors are responsible for a considerable portion of cancer incidence worldwide, but credible estimates from the World Health Organization and the International Agency for Research on Cancer (IARC) suggest that the fraction of cancers attributable to toxic environmental exposures is between 7% and 19%. To explore the hypothesis that low-dose exposures to mixtures of chemicals in the environment may be combining to contribute to environmental carcinogenesis, we reviewed 11 hallmark phenotypes of cancer, multiple priority target sites for disruption in each area and prototypical chemical disruptors for all targets, this included dose-response characterizations, evidence of low-dose effects and cross-hallmark effects for all targets and chemicals. In total, 85 examples of chemicals were reviewed for actions on key pathways/mechanisms related to carcinogenesis. Only 15% (13/85) were found to have evidence of a dose-response threshold, whereas 59% (50/85) exerted low-dose effects. No dose-response information was found for the remaining 26% (22/85). Our analysis suggests that the cumulative effects of individual (non-carcinogenic) chemicals acting on different pathways, and a variety of related systems, organs, tissues and cells could plausibly conspire to produce carcinogenic synergies. Additional basic research on carcinogenesis and research focused on low-dose effects of chemical mixtures needs to be rigorously pursued before the merits of this hypothesis can be further advanced. However, the structure of the World Health Organization International Programme on Chemical Safety ‘Mode of Action’ framework should be revisited as it has inherent weaknesses that are not fully aligned with our current understanding of cancer biology. PMID:26106142

  13. Are electrostatic potentials between regions of different chemical composition measurable? The Gibbs-Guggenheim Principle reconsidered, extended and its consequences revisited.

    Science.gov (United States)

    Pethica, Brian A

    2007-12-21

    As indicated by Gibbs and made explicit by Guggenheim, the electrical potential difference between two regions of different chemical composition cannot be measured. The Gibbs-Guggenheim Principle restricts the use of classical electrostatics in electrochemical theories as thermodynamically unsound with some few approximate exceptions, notably for dilute electrolyte solutions and concomitant low potentials where the linear limit for the exponential of the relevant Boltzmann distribution applies. The Principle invalidates the widespread use of forms of the Poisson-Boltzmann equation which do not include the non-electrostatic components of the chemical potentials of the ions. From a thermodynamic analysis of the parallel plate electrical condenser, employing only measurable electrical quantities and taking into account the chemical potentials of the components of the dielectric and their adsorption at the surfaces of the condenser plates, an experimental procedure to provide exceptions to the Principle has been proposed. This procedure is now reconsidered and rejected. No other related experimental procedures circumvent the Principle. Widely-used theoretical descriptions of electrolyte solutions, charged surfaces and colloid dispersions which neglect the Principle are briefly discussed. MD methods avoid the limitations of the Poisson-Bolzmann equation. Theoretical models which include the non-electrostatic components of the inter-ion and ion-surface interactions in solutions and colloid systems assume the additivity of dispersion and electrostatic forces. An experimental procedure to test this assumption is identified from the thermodynamics of condensers at microscopic plate separations. The available experimental data from Kelvin probe studies are preliminary, but tend against additivity. A corollary to the Gibbs-Guggenheim Principle is enunciated, and the Principle is restated that for any charged species, neither the difference in electrostatic potential nor the

  14. Chemical contaminants in water and sediment near fish nesting sites in the Potomac River basin: determining potential exposures to smallmouth bass (Micropterus dolomieu).

    Science.gov (United States)

    Kolpin, Dana W; Blazer, Vicki S; Gray, James L; Focazio, Michael J; Young, John A; Alvarez, David A; Iwanowicz, Luke R; Foreman, William T; Furlong, Edward T; Speiran, Gary K; Zaugg, Steven D; Hubbard, Laura E; Meyer, Michael T; Sandstrom, Mark W; Barber, Larry B

    2013-01-15

    The Potomac River basin is an area where a high prevalence of abnormalities such as testicular oocytes (TO), skin lesions, and mortality has been observed in smallmouth bass (SMB, Micropterus dolomieu). Previous research documented a variety of chemicals in regional streams, implicating chemical exposure as one plausible explanation for these biological effects. Six stream sites in the Potomac basin (and one out-of-basin reference site) were sampled to provide an assessment of chemicals in these streams. Potential early life-stage exposure to chemicals detected was assessed by collecting samples in and around SMB nesting areas. Target chemicals included those known to be associated with important agricultural and municipal wastewater sources in the Potomac basin. The prevalence and severity of TO in SMB were also measured to determine potential relations between chemistry and biological effects. A total of 39 chemicals were detected at least once in the discrete-water samples, with atrazine, caffeine, deethylatrazine, simazine, and iso-chlorotetracycline being most frequently detected. Of the most frequently detected chemicals, only caffeine was detected in water from the reference site. No biogenic hormones/sterols were detected in the discrete-water samples. In contrast, 100 chemicals (including six biogenic hormones/sterols) were found in a least one passive-water sample, with 25 being detected at all such samples. In addition, 46 chemicals (including seven biogenic hormones/sterols) were found in the bed-sediment samples, with caffeine, cholesterol, indole, para-cresol, and sitosterol detected in all such samples. The number of herbicides detected in discrete-water samples per site had a significant positive relation to TO(rank) (a nonparametric indicator of TO), with significant positive relations between TO(rank) and atrazine concentrations in discrete-water samples and to total hormone/sterol concentration in bed-sediment samples. Such significant

  15. Dispersion forces in micromechanics: Casimir and Casimir-Polder forces affected by geometry and non-zero temperature

    Energy Technology Data Exchange (ETDEWEB)

    Ellingsen, Simen Andreas Aadnoey

    2011-01-15

    The present thesis focuses on several topics within three separate but related branches of the overall field of dispersion forces. The three branches are: temperature corrections to the Casimir force between real materials (Part 1), explicit calculation of Casimir energy in wedge geometries (Part 2), and Casimir-Polder forces on particles out of thermal equilibrium (Part 3). Part 1 deals primarily with analysis of a previously purported thermodynamic inconsistency in the Casimir-Lifshitz free energy of the interaction of two plane mirrors - violation of the third law of thermodynamics - when the latter's dielectric response is described with dissipative models. It is shown analytically and numerically that the Casimir entropy of the interaction between two metallic mirrors described by the Drude model does tend to zero at zero temperature, provided electronic relaxation does not vanish. The leading order terms at low temperature are found. A similar calculation is carried out for the interaction of semiconductors with small but non-zero DC conductivity. In a generalisation, it is shown that a violation of the third law can only occur for permittivities whose low-frequency behaviour is temperature dependent near zero temperature. A calculation using path integral methods shows that the low temperature behaviour of the interaction of fluctuating Foucault currents in two mirrors of Drude metal is identical to that of the full Casimir-Lifshitz free energy, reasserting a previous finding by Intravaia and Henkel that such fluctuating bulk currents are the physical reason for the anomalous entropy behaviour. In a related effort, an analysis of the frequency dependence of the Casimir force by Ford is generalised to imperfectly reflecting mirrors. A paradox is pointed out, in that the effects of a perturbation of the reflecting properties of the mirrors in a finite frequency window can be calculated in two ways giving different results. It is concluded that optimistic

  16. Comparative study for the effect of biofertilizers and chemical fertilizers on soybean oil content and its potential for biodiesel production

    International Nuclear Information System (INIS)

    Nosheen, A.; Bano, A.

    2009-01-01

    The present study makes comparative evaluation of biofertilizers (brands Biopower and Biozote) and chemical fertilizers (urea and diamonium phosphate (DAP)) on yield and the quality of soybean cv.NARC-1. Significant increase in number of pods per plant, seed oil content and specific gravity of oil was observed in case of chemical fertilizer treatment. All the treatments decreased the acid value and free fatty acid (oleic acid) content of oil, maximum reduction being in the case of Biopower treatment. Biopower treated plant seed oil exhibited higher refractive index and maximum conversion to methyl esters/biodiesel. (author)

  17. Chemical characterization by GC-MS and phytotoxic potential of non-polar and polar fractions of seeds of Dioteryx odorata (Aubl. Willd. from Venezuelan regions

    Directory of Open Access Journals (Sweden)

    Alberto de J. Oliveros-Bastidas

    2013-01-01

    Full Text Available Dipteryx odorata (Aubl. Willd. is a tall arboreal species native to Central and Northern South America. This paper describes the chemical characterization and phytotoxic potential of polar and non-polar extracts from D. odorata seeds. Structural determinations were accomplished by chemical derivatization and analyzed by GC/MS. The chemical composition of the non-polar fraction (hexane and dichloromethane presented fatty acids as major constituent. Medium polar and polar fractions (ethyl acetate and ethanol: water contained carboxylic acid and high 6,7-Dyhidroxycoumarin-β-D-glucopyranoside content, not previously reported for seeds of D. odorata. Extracts showed a significant level of phytotoxic activity, correlated to the content of coumarin derivatives, predominantly in the polar fraction.

  18. SLUG FLOW PROCESSING IN MICROREACTORS FOR BIO-BASED CHEMICAL MANUFACTURING: SYNTHESIS AND OXIDATION OF 5-HYDROXYMETHYLFURFURAL AS POTENTIAL APPLICATIONS

    NARCIS (Netherlands)

    Yue, Jun; Deuss, Peter; Zhang, Zheng; Hommes, Arne; Heeres, Hero

    2016-01-01

    The ever increasing global demand on fossil resources that are limited in reserves has directed numerous research efforts recently towards the development of more sustainable feedstocks as the source for the production of fuels, chemicals and (performance) materials. Conversion of biomass

  19. Top Value Added Chemicals From Biomass. Volume 1 - Results of Screening for Potential Candidates From Sugars and Synthesis Gas

    Science.gov (United States)

    2004-08-01

    UsesIntermediatesBiomass Feedstocks Sugars Glucose Fructose Xylose Arabinose Lactose Sucrose Starch Starch Cellulose Lignin Oil Protein Hemicellulose...these goals, the Program supports the integrated biorefinery, a processing facility that extracts carbohydrates, oils, lignin , and other materials from...biomass, converts them into multiple products including fuels and high value chemicals and materials. Already today, corn wet and dry mills, and

  20. The critical review of methodologies and approaches to assess the inherent skin sensitization potential (skin allergies) of chemicals. Part II

    DEFF Research Database (Denmark)

    Thyssen, Jacob P; Giménez-Arnau, Elena; Lepoittevin, Jean-Pierre

    2012-01-01

    To identify specific cases, classes or specific use situations of chemicals for which 'safety thresholds' or 'safety limits' were set (in regulations, standards, in scientific research/clinical work, etc.) and critically review the scientific and methodological parameters used to set those limits....

  1. Development and Utilization of an Ex Vivo Bromodeoxyuridine Local Lymph Node Assay (LLNA) Protocol for Assessing Potential Chemical Sensitizers

    Science.gov (United States)

    The murine local lymph node assay (LLNA) is widely used to identify chemicals that may cause allergic contact dermatitis. Exposure to a dermal sensitizer results in proliferation of local lymph node T cells, which has traditionally been measured by in vivo incorporation of [3H]m...

  2. Using Alternative Approaches to Prioritize Testing for the Universe of Chemicals with Potential for Human Exposure (WC9)

    Science.gov (United States)

    One use of alternative methods is to target animal use at only those chemicals and tests that are absolutely necessary. We discuss prioritization of testing based on high-throughput screening assays (HTS), QSAR modeling, high-throughput toxicokinetics (HTTK), and exposure modelin...

  3. Use of short-term test systems for the prediction of the hazard represented by potential chemical carcinogens

    International Nuclear Information System (INIS)

    Glass, L.R.; Jones, T.D.; Easterly, C.E.; Walsh, P.J.

    1990-10-01

    It has been hypothesized that results from short-term bioassays will ultimately provide information that will be useful for human health hazard assessment. Historically, the validity of the short-term tests has been assessed using the framework of the epidemiologic/medical screens. In this context, the results of the carcinogen (long-term) bioassay is generally used as the standard. However, this approach is widely recognized as being biased and, because it employs qualitative data, cannot be used to assist in isolating those compounds which may represent a more significant toxicologic hazard than others. In contrast, the goal of this research is to address the problem of evaluating the utility of the short-term tests for hazard assessment using an alternative method of investigation. Chemicals were selected mostly from the list of carcinogens published by the International Agency for Research on Carcinogens (IARC); a few other chemicals commonly recognized as hazardous were included. Tumorigenicity and mutagenicity data on 52 chemicals were obtained from the Registry of Toxic Effects of Chemical Substances (RTECS) and were analyzed using a relative potency approach. The data were evaluated in a format which allowed for a comparison of the ranking of the mutagenic relative potencies of the compounds (as estimated using short-term data) vs. the ranking of the tumorigenic relative potencies (as estimated from the chronic bioassays). Although this was a preliminary investigation, it offers evidence that the short-term tests systems may be of utility in ranking the hazards represented by chemicals which may contribute to increased carcinogenesis in humans as a result of occupational or environmental exposures. 177 refs., 8 tabs

  4. Use of short-term test systems for the prediction of the hazard represented by potential chemical carcinogens

    Energy Technology Data Exchange (ETDEWEB)

    Glass, L.R.; Jones, T.D.; Easterly, C.E.; Walsh, P.J.

    1990-10-01

    It has been hypothesized that results from short-term bioassays will ultimately provide information that will be useful for human health hazard assessment. Historically, the validity of the short-term tests has been assessed using the framework of the epidemiologic/medical screens. In this context, the results of the carcinogen (long-term) bioassay is generally used as the standard. However, this approach is widely recognized as being biased and, because it employs qualitative data, cannot be used to assist in isolating those compounds which may represent a more significant toxicologic hazard than others. In contrast, the goal of this research is to address the problem of evaluating the utility of the short-term tests for hazard assessment using an alternative method of investigation. Chemicals were selected mostly from the list of carcinogens published by the International Agency for Research on Carcinogens (IARC); a few other chemicals commonly recognized as hazardous were included. Tumorigenicity and mutagenicity data on 52 chemicals were obtained from the Registry of Toxic Effects of Chemical Substances (RTECS) and were analyzed using a relative potency approach. The data were evaluated in a format which allowed for a comparison of the ranking of the mutagenic relative potencies of the compounds (as estimated using short-term data) vs. the ranking of the tumorigenic relative potencies (as estimated from the chronic bioassays). Although this was a preliminary investigation, it offers evidence that the short-term tests systems may be of utility in ranking the hazards represented by chemicals which may contribute to increased carcinogenesis in humans as a result of occupational or environmental exposures. 177 refs., 8 tabs.

  5. Characterization and pyrolysis of Chlorella vulgaris and Arthrospira platensis: potential of bio-oil and chemical production by Py-GC/MS analysis.

    Science.gov (United States)

    Almeida, Hanna N; Calixto, Guilherme Q; Chagas, Bruna M E; Melo, Dulce M A; Resende, Fabio M; Melo, Marcus A F; Braga, Renata Martins

    2017-06-01

    Biofuels have been seen as potential sources to meet future energy demand as a renewable and sustainable energy source. Despite the fact that the production technology of first-generation biofuels is consolidated, these biofuels are produced from foods crops such as grains, sugar cane, and vegetable oils competing with food for crop use and agricultural land. In recent years, it was found that microalgae have the potential to provide a viable alternative to fossil fuels as source of biofuels without compromising food supplies or arable land. On this scenario, this paper aims to demonstrate the energetic potential to produce bio-oil and chemicals from microalgae Chlorella vulgaris and Arthrospira platensis. The potential of these biomasses was evaluated in terms of physical-chemical characterization, thermogravimetric analysis, and analytical pyrolysis interfaced with gas chromatograph (Py-GC/MS). The results show that C. vulgaris and A. platensis are biomasses with a high heating value (24.60 and 22.43 MJ/kg) and low ash content, showing a high percentage of volatile matter (72.49 and 79.42%). These characteristics confirm their energetic potential for conversion process through pyrolysis, whereby some important aromatic compounds such as toluene, styrene, and phenol were identified as pyrolysis products, which could turn these microalgae a potential for biofuels and bioproduct production through the pyrolysis.

  6. Assessing the carcinogenic potential of low-dose exposures to chemical mixtures in the environment: focus on the cancer hallmark of tumor angiogenesis.

    Science.gov (United States)

    Hu, Zhiwei; Brooks, Samira A; Dormoy, Valérian; Hsu, Chia-Wen; Hsu, Hsue-Yin; Lin, Liang-Tzung; Massfelder, Thierry; Rathmell, W Kimryn; Xia, Menghang; Al-Mulla, Fahd; Al-Temaimi, Rabeah; Amedei, Amedeo; Brown, Dustin G; Prudhomme, Kalan R; Colacci, Annamaria; Hamid, Roslida A; Mondello, Chiara; Raju, Jayadev; Ryan, Elizabeth P; Woodrick, Jordan; Scovassi, A Ivana; Singh, Neetu; Vaccari, Monica; Roy, Rabindra; Forte, Stefano; Memeo, Lorenzo; Salem, Hosni K; Lowe, Leroy; Jensen, Lasse; Bisson, William H; Kleinstreuer, Nicole

    2015-06-01

    One of the important 'hallmarks' of cancer is angiogenesis, which is the process of formation of new blood vessels that are necessary for tumor expansion, invasion and metastasis. Under normal physiological conditions, angiogenesis is well balanced and controlled by endogenous proangiogenic factors and antiangiogenic factors. However, factors produced by cancer cells, cancer stem cells and other cell types in the tumor stroma can disrupt the balance so that the tumor microenvironment favors tumor angiogenesis. These factors include vascular endothelial growth factor, endothelial tissue factor and other membrane bound receptors that mediate multiple intracellular signaling pathways that contribute to tumor angiogenesis. Though environmental exposures to certain chemicals have been found to initiate and promote tumor development, the role of these exposures (particularly to low doses of multiple substances), is largely unknown in relation to tumor angiogenesis. This review summarizes the evidence of the role of environmental chemical bioactivity and exposure in tumor angiogenesis and carcinogenesis. We identify a number of ubiquitous (prototypical) chemicals with disruptive potential that may warrant further investigation given their selectivity for high-throughput screening assay targets associated with proangiogenic pathways. We also consider the cross-hallmark relationships of a number of important angiogenic pathway targets with other cancer hallmarks and we make recommendations for future research. Understanding of the role of low-dose exposure of chemicals with disruptive potential could help us refine our approach to cancer risk assessment, and may ultimately aid in preventing cancer by reducing or eliminating exposures to synergistic mixtures of chemicals with carcinogenic potential. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  7. Chemical characterization of 21 species of marine macroalgae common in Norwegian waters: benefits of and limitations to their potential use in food and feed

    Science.gov (United States)

    Biancarosa, Irene; Belghit, Ikram; Bruckner, Christian G; Liland, Nina S; Waagbø, Rune; Amlund, Heidi; Heesch, Svenja

    2018-01-01

    Abstract BACKGROUND In the past few years, much effort has been invested into developing a new blue economy based on harvesting, cultivating and processing marine macroalgae in Norway. Macroalgae have high potential for a wide range of applications, e.g. as source of pharmaceuticals, production of biofuels or as food and feed. However, data on the chemical composition of macroalgae from Norwegian waters are scant. This study was designed to characterize the chemical composition of 21 algal species. Both macro‐ and micronutrients were analysed. Concentrations of heavy metals and the metalloid arsenic in the algae were also quantified. RESULTS The results confirm that marine macroalgae contain nutrients which are relevant for both human and animal nutrition, the concentrations whereof are highly dependent on species. Although heavy metals and arsenic were detected in the algae studied, concentrations were mostly below maximum allowed levels set by food and feed legislation in the EU. CONCLUSION This study provides chemical data on a wide range of algal species covering the three taxonomic groups (brown, red and green algae) and discusses both benefits of and potential limitations to their use for food and feed purposes. © 2017 The Authors. Journal of The Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry. PMID:29193189

  8. Evidence of chemical-potential shift with hole doping in Bi2Sr2CaCu2O8+δ

    International Nuclear Information System (INIS)

    Shen, Z.; Dessau, D.S.; Wells, B.O.; Olson, C.G.; Mitzi, D.B.; Lombado, L.; List, R.S.; Arko, A.J.

    1991-01-01

    We have performed photoemission studies on high-quality Bi 2 Sr 2 CaCu 2 O 8+δ samples with various δ. Our results show a clear chemical-potential shift (0.15--0.2 eV) as a function of doping. This result and the existing angle-resolved-photoemission data give a rather standard doping behavior of this compound in its highly doped regime

  9. Influence of external magnetic field, finite-size effects and chemical potential on the phase transition of a complex scalar field

    Energy Technology Data Exchange (ETDEWEB)

    Cavalcanti, E.; Castro, E.; Malbouisson, A.P.C. [Centro Brasileiro de Pesquisas Fisicas/MCTI, Rio de Janeiro, RJ (Brazil); Linhares, C.A. [Universidade do Estado do Rio de Janeiro, Instituto de Fisica, Rio de Janeiro, RJ (Brazil)

    2017-10-15

    A scalar model is built, as a quantum field theory defined on a toroidal topology, to describe a phase transition in films subjected to periodic boundary conditions and influenced by an external and constant magnetic field. Criticality is studied and the relations between the critical temperature, the film thickness, the magnetic field strength and the chemical potential are investigated. Since the model describes a second-order phase transition a comparison with the Ginzburg-Landau theory is made. (orig.)

  10. Quantitative structure-activity relationships for predicting potential ecological hazard of organic chemicals for use in regulatory risk assessments.

    Science.gov (United States)

    Comber, Mike H I; Walker, John D; Watts, Chris; Hermens, Joop

    2003-08-01

    The use of quantitative structure-activity relationships (QSARs) for deriving the predicted no-effect concentration of discrete organic chemicals for the purposes of conducting a regulatory risk assessment in Europe and the United States is described. In the United States, under the Toxic Substances Control Act (TSCA), the TSCA Interagency Testing Committee and the U.S. Environmental Protection Agency (U.S. EPA) use SARs to estimate the hazards of existing and new chemicals. Within the Existing Substances Regulation in Europe, QSARs may be used for data evaluation, test strategy indications, and the identification and filling of data gaps. To illustrate where and when QSARs may be useful and when their use is more problematic, an example, methyl tertiary-butyl ether (MTBE), is given and the predicted and experimental data are compared. Improvements needed for new QSARs and tools for developing and using QSARs are discussed.

  11. Assessing potential health hazards from radiation generated at the tailings management facilities of the Prydniprovsky chemical plant

    International Nuclear Information System (INIS)

    Kovalenko, G.; Durasova, N.

    2015-01-01

    The study has involved the assessment of the tailings management facilities operated at the Prydniprovsky Chemical Plant. The authors have estimated individual and collective exposure doses that may be caused by the emissions of radon, radon decay products and radioactive dust, for each human settlement located within the area of impact of the tailings management facilities. These tailings management facilities have been ranked to describe their relative hazard based on their estimated contribution to the collective exposure dose levels and associated risks

  12. Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone.

    Science.gov (United States)

    Feyer, Vitaliy; Prince, Kevin C; Coreno, Marcello; Melandri, Sonia; Maris, Assimo; Evangelisti, Luca; Caminati, Walther; Giuliano, Barbara M; Kjaergaard, Henrik G; Carravetta, Vincenzo

    2018-02-01

    We have performed core level photoemission spectroscopy of gaseous acetylacetone, its fully deuterated form, and two derivatives, benzoylacetone and dibenzoylmethane. These molecules show intramolecular hydrogen bonds, with a proton located in a double-well potential, whose barrier height is different for the three compounds. This has allowed us to examine the effect of the double-well potential on photoemission spectra. Two distinct O 1s core hole peaks are observed, previously assigned to two chemical states of oxygen. We provide an alternative assignment of the double-peak structure of O 1s spectra by taking full account of the extended nature of the wave function associated with the nuclear motion of the proton, the shape of the ground and final state potentials in which the proton is located, and the nonzero temperature of the samples. The peaks are explained in terms of an unusual Franck-Condon factor distribution.

  13. Chemical Peel

    Science.gov (United States)

    ... your expectations. Talk with your doctor about your motivations and expectations, as well as the potential risks. ... the sun permanently to prevent changes in skin color. Keep in mind that chemical peel results might ...

  14. Chemical hydrogels based on a hyaluronic acid-graft-α-elastin derivative as potential scaffolds for tissue engineering

    International Nuclear Information System (INIS)

    Palumbo, Fabio Salvatore; Pitarresi, Giovanna; Fiorica, Calogero; Rigogliuso, Salvatrice; Ghersi, Giulio; Giammona, Gaetano

    2013-01-01

    In this work hyaluronic acid (HA) functionalized with ethylenediamine (EDA) has been employed to graft α-elastin. In particular a HA-EDA derivative bearing 50 mol% of pendant amino groups has been successfully employed to produce the copolymer HA-EDA-g-α-elastin containing 32% w/w of protein. After grafting with α-elastin, remaining free amino groups reacted with ethylene glycol diglycidyl ether (EGDGE) for producing chemical hydrogels, proposed as scaffolds for tissue engineering. Swelling degree, resistance to chemical and enzymatic hydrolysis, as well as preliminary biological properties of HA-EDA-g-α-elastin/EGDGE scaffold have been evaluated and compared with a HA-EDA/EGDGE scaffold. The presence of α-elastin grafted to HA-EDA improves attachment, viability and proliferation of primary rat dermal fibroblasts and human umbilical artery smooth muscle cells. Biological performance of HA-EDA-g-α-elastin/EGDGE scaffold resulted comparable to that of a commercial collagen type I sponge (Antema®), chosen as a positive control. - Highlights: ► Hyaluronic acid (HA) has been functionalized with ethylenediamine (EDA). ► Amino groups of HA-EDA allow the reaction with α-elastin and ethylene glycol diglycidyl ether (EGDGE). ► Chemical scaffolds of HA-EDA-graft-α-elastin/EGDGE have been characterized. ► The presence of α-elastin affects porosity, swelling and enzymatic degradation of scaffolds. ► The presence of α-elastin improves attachment, viability and proliferation of fibroblasts and smooth muscle cells

  15. Chemical hydrogels based on a hyaluronic acid-graft-α-elastin derivative as potential scaffolds for tissue engineering

    Energy Technology Data Exchange (ETDEWEB)

    Palumbo, Fabio Salvatore [Dipartimento di Scienze e Tecnologie Molecolari e Biomolecolari, Sezione di Chimica e Tecnologie Farmaceutiche, Università degli Studi di Palermo, Via Archirafi 32, 90123, Palermo (Italy); Pitarresi, Giovanna, E-mail: giovanna.pitarresi@unipa.it [Dipartimento di Scienze e Tecnologie Molecolari e Biomolecolari, Sezione di Chimica e Tecnologie Farmaceutiche, Università degli Studi di Palermo, Via Archirafi 32, 90123, Palermo (Italy); Institute of Biophysics at Palermo, Italian National Research Council, Via Ugo La Malfa 153, 90146 Palermo (Italy); Fiorica, Calogero [Dipartimento di Scienze e Tecnologie Molecolari e Biomolecolari, Sezione di Chimica e Tecnologie Farmaceutiche, Università degli Studi di Palermo, Via Archirafi 32, 90123, Palermo (Italy); Rigogliuso, Salvatrice; Ghersi, Giulio [Dipartimento di Scienze e Tecnologie Molecolari e Biomolecolari, Sezione di Biologia Cellulare, Università degli Studi di Palermo, Viale delle Scienze ed. 16, 90128, Palermo (Italy); Giammona, Gaetano [Dipartimento di Scienze e Tecnologie Molecolari e Biomolecolari, Sezione di Chimica e Tecnologie Farmaceutiche, Università degli Studi di Palermo, Via Archirafi 32, 90123, Palermo (Italy); IBIM-CNR, Via Ugo La Malfa 153, 90146 Palermo (Italy)

    2013-07-01

    In this work hyaluronic acid (HA) functionalized with ethylenediamine (EDA) has been employed to graft α-elastin. In particular a HA-EDA derivative bearing 50 mol% of pendant amino groups has been successfully employed to produce the copolymer HA-EDA-g-α-elastin containing 32% w/w of protein. After grafting with α-elastin, remaining free amino groups reacted with ethylene glycol diglycidyl ether (EGDGE) for producing chemical hydrogels, proposed as scaffolds for tissue engineering. Swelling degree, resistance to chemical and enzymatic hydrolysis, as well as preliminary biological properties of HA-EDA-g-α-elastin/EGDGE scaffold have been evaluated and compared with a HA-EDA/EGDGE scaffold. The presence of α-elastin grafted to HA-EDA improves attachment, viability and proliferation of primary rat dermal fibroblasts and human umbilical artery smooth muscle cells. Biological performance of HA-EDA-g-α-elastin/EGDGE scaffold resulted comparable to that of a commercial collagen type I sponge (Antema®), chosen as a positive control. - Highlights: ► Hyaluronic acid (HA) has been functionalized with ethylenediamine (EDA). ► Amino groups of HA-EDA allow the reaction with α-elastin and ethylene glycol diglycidyl ether (EGDGE). ► Chemical scaffolds of HA-EDA-graft-α-elastin/EGDGE have been characterized. ► The presence of α-elastin affects porosity, swelling and enzymatic degradation of scaffolds. ► The presence of α-elastin improves attachment, viability and proliferation of fibroblasts and smooth muscle cells.

  16. Characterization and chemical activity of Portland cement and two experimental cements with potential for use in dentistry.

    Science.gov (United States)

    Camilleri, J

    2008-09-01

    To evaluate the chemical activity of Portland cement and two other cement types with similar chemical composition to mineral trioxide aggregate with the aim of developing these cements for further applications in dentistry. The chemical composition of the three cement types namely Portland cement, calcium sulpho-aluminate cement and calcium fluoro-aluminate cement was evaluated by elemental analysis using energy dispersive analysis with X-ray under the scanning electron microscope and by X-ray diffraction analysis (XRD) to determine the phases. The constituents of the hydration reaction by-products were evaluated by XRD analysis of the set cements at 1, 7, 28 and 56 days and by analysis of the leachate by ion chromatography. The pH of both cements and leachate was determined at different time intervals. Cements admixed with micro-silica were also tested to determine the effect of micro-silica on the reaction by-products. All three cement types were composed of tricalcium silicate as the main constituent phase. The hydration reaction of Portland cement produced calcium hydroxide. However, this was not present in the other cements tested at all ages. Admixed micro-silica had little or no effect on the cements with regard to reaction by-products. The pH of all cements tested was alkaline. Both the experimental calcium sulpho-aluminate cement and calcium fluoro-aluminate cement had different hydration reactions to that of Portland cement even though calcium silicate was the major constituent element of both cement types. No calcium hydroxide was produced as a by-product to cement hydration. Micro-silica addition to the cement had no effect on the hydration reaction.

  17. Asymptotic Performance Analysis of Two-Way Relaying FSO Networks with Nonzero Boresight Pointing Errors Over Double-Generalized Gamma Fading Channels

    KAUST Repository

    Yang, Liang; Alouini, Mohamed-Slim; Ansari, Imran Shafique

    2018-01-01

    In this correspondence, an asymptotic performance analysis for two-way relaying free-space optical (FSO) communication systems with nonzero boresight pointing errors over double-generalized gamma fading channels is presented. Assuming amplify-and-forward (AF) relaying, two nodes having the FSO ability can communicate with each other through the optical links. With this setup, an approximate cumulative distribution function (CDF) expression for the overall signal-to-noise ratio (SNR) is presented. With this statistic distribution, we derive the asymptotic analytical results for the outage probability and average bit error rate. Furthermore, we provide the asymptotic average capacity analysis for high SNR by using the momentsbased method.

  18. Asymptotic Performance Analysis of Two-Way Relaying FSO Networks with Nonzero Boresight Pointing Errors Over Double-Generalized Gamma Fading Channels

    KAUST Repository

    Yang, Liang

    2018-05-07

    In this correspondence, an asymptotic performance analysis for two-way relaying free-space optical (FSO) communication systems with nonzero boresight pointing errors over double-generalized gamma fading channels is presented. Assuming amplify-and-forward (AF) relaying, two nodes having the FSO ability can communicate with each other through the optical links. With this setup, an approximate cumulative distribution function (CDF) expression for the overall signal-to-noise ratio (SNR) is presented. With this statistic distribution, we derive the asymptotic analytical results for the outage probability and average bit error rate. Furthermore, we provide the asymptotic average capacity analysis for high SNR by using the momentsbased method.

  19. Laboratory evaluation of the potential for in situ treatment of chromate-contaminated groundwater by chemical precipitation

    International Nuclear Information System (INIS)

    Thornton, E.C.; Beck, M.A.; Jurgensmeier, C.A.

    1995-03-01

    The objective of this paper is to present the results of a series of small-scale batch tests performed to assess the effectiveness of chemical precipitation in the remediation of chromate-contaminated groundwater. These tests involved treatment of chromate solutions with ferrous and sulfide ions. In addition, tests were conducted that involved treatment of mixtures of chromate-contaminated groundwater and uncontaminated soil with the ferrous ion. A combination of ferrous sulfate and sodium sulfide was also tested in the groundwater treatment tests, since this approach has been shown to be an efficient method for treating electroplating wastewaters

  20. Essential oils of Pinus nigra J.F. Arnold subsp. laricio Maire: Chemical composition and study of their herbicidal potential

    OpenAIRE

    Ismail Amri; Mohsen Hanana; Bassem Jamoussi; Lamia Hamrouni

    2017-01-01

    The chemical composition of essential oils isolated by hydrodistillation from the needles of Tunisian Pinus nigra L. subsp. laricio was analyzed by GC and GC/MS. 27 compounds were identified, representing 97.9% of total oil, which was found to be rich in oxygenated diterpenes (38.5%) particularly manool oxide (38%) and sesquiterpene hydrocarbons (41.4%) that included germacrene D (16.7%), δ-cadinene (9%) and (E)-caryophyllene (8.9%). Results of the herbicidal effects of the oil when tested on...

  1. Slow-light enhanced absorption for bio-chemical sensing applications: potential of low-contrast lossy materials

    DEFF Research Database (Denmark)

    Pedersen, Jesper Goor; Xiao, Sanshui; Mortensen, Niels Asger

    2008-01-01

    Slow-light enhanced absorption in liquid-infiltrated photonic crystals has recently been proposed as a route to compensate for the reduced optical path in typical lab-on-a-chip systems for bio-chemical sensing applications. A simple perturbative expression has been applied to ideal structures...... composed of lossless dielectrics. In this work we study the enhancement in structures composed of lossy dielectrics such as a polymer. For this particular sensing application we find that the material loss has an unexpected limited drawback and surprisingly, it may even add to increase the bandwidth...

  2. Assessment of the eye irritation potential of chemicals: A comparison study between two test methods based on human 3D hemi-cornea models.

    Science.gov (United States)

    Tandon, R; Bartok, M; Zorn-Kruppa, M; Brandner, J M; Gabel, D; Engelke, M

    2015-12-25

    We have recently developed two hemi-cornea models (Bartok et al., Toxicol in Vitro 29, 72, 2015; Zorn-Kruppa et al. PLoS One 9, e114181, 2014), which allow the correct prediction of eye irritation potential of chemicals according to the United Nations globally harmonized system of classification and labeling of chemicals (UN GHS). Both models comprise a multilayered epithelium and a stroma with embedded keratocytes in a collagenous matrix. These two models were compared, using a set of fourteen test chemicals. Their effects after 10 and 60 minutes (min) exposure were assessed from the quantification of cell viability using the MTT reduction assay. The first approach separately quantifies the damage inflicted to the epithelium and the stroma. The second approach quantifies the depth of injury by recording cell death as a function of depth. The classification obtained by the two models was compared to the Draize rabbit eye test and an ex vivo model using rabbit cornea (Jester et al. Toxicol in Vitro. 24, 597-604, 2010). With a 60 min exposure, both of our models are able to clearly differentiate UN GHS Category 1 and UN GHS Category 2 test chemicals. Copyright © 2015 Elsevier Ltd. All rights reserved.

  3. Chemical hydrogels based on a hyaluronic acid-graft-α-elastin derivative as potential scaffolds for tissue engineering.

    Science.gov (United States)

    Palumbo, Fabio Salvatore; Pitarresi, Giovanna; Fiorica, Calogero; Rigogliuso, Salvatrice; Ghersi, Giulio; Giammona, Gaetano

    2013-07-01

    In this work hyaluronic acid (HA) functionalized with ethylenediamine (EDA) has been employed to graft α-elastin. In particular a HA-EDA derivative bearing 50 mol% of pendant amino groups has been successfully employed to produce the copolymer HA-EDA-g-α-elastin containing 32% w/w of protein. After grafting with α-elastin, remaining free amino groups reacted with ethylene glycol diglycidyl ether (EGDGE) for producing chemical hydrogels, proposed as scaffolds for tissue engineering. Swelling degree, resistance to chemical and enzymatic hydrolysis, as well as preliminary biological properties of HA-EDA-g-α-elastin/EGDGE scaffold have been evaluated and compared with a HA-EDA/EGDGE scaffold. The presence of α-elastin grafted to HA-EDA improves attachment, viability and proliferation of primary rat dermal fibroblasts and human umbilical artery smooth muscle cells. Biological performance of HA-EDA-g-α-elastin/EGDGE scaffold resulted comparable to that of a commercial collagen type I sponge (Antema®), chosen as a positive control. Copyright © 2013 Elsevier B.V. All rights reserved.

  4. Environmental effects and potential hazards of chemical substances used in waste water purification; Umweltvertraeglichkeit und Gefaehrdungspotentiale von Abwasserbehandlungschemikalien

    Energy Technology Data Exchange (ETDEWEB)

    Schumann, H. [Umweltbundesamt, Berlin (Germany). Inst. fuer Wasser-, Boden- und Lufthygiene

    1999-07-01

    Waste water purification in sewage systems would be impossible without additions of chemical substances for coagulation, flocculation and neutralisation. However, these substances also pollute the purified waste water and the freshwater supplies. In addition, the non-reactive fraction of toxic substances originally contained in the waste water is discharged with the purified waste water and adds to the pollution of freshwater reservoirs. Detailed investigations are required for defining the state of the art in the use of chemical substances for waste water purification. [German] Um Schadstoffe aus dem Abwasser zu entfernen, werden in der Klaeranlage bestimmte Hilfsstoffe zugesetzt, ohne die eine Reinigung des Abwassers nicht in dieser Qualitaet moeglich waere und unverhaeltnismaessig teuer wuerde. Die Hilfsstoffe unterstuetzen den Reinigungsprozess durch Faellung, Flockung und Neutralisation. Durch den Einsatz dieser Chemikalien zur Behandlung von Abwaessern gelangen jedoch auch - Verunreinigungen durch die Nebenstoff-Matrix der eingesetzten Behandlungschemikalien in das behandelte Abwasser und in die Gewaesser und - durch ueberstoechiometrische Dosierung oder Additive tritt der nicht reagierende Teil toxischer Substanzen ebenfalls im behandelten Abwasserablauf und im Gewaesser auf. Detaillierte Untersuchungen erscheinen geboten, um auf dieser Grundlage den Stand der Technik beim Einsatz von Chemikalien zur Abwasserbehandlung zu formulieren. (orig./SR)

  5. Evaluation of Chemical and Physical-morphological Factors as Potential Determinants of Biomphalaria pfeifferi (Krauss, 1848 Distribution

    Directory of Open Access Journals (Sweden)

    Utzinger Jürg

    1997-01-01

    Full Text Available This study was carried out in five sites along a small perennial river system in south-central Tanzania, which had been identified as the focus for transmission of intestinal schistosomiasis in the area. Malacological surveys preceding the study showed a focal distribution of Biomphalaria pfeifferi, intermediate host snail of Schistosoma mansoni, the snails being present in three sites but absent from the other two sites. The objective of this study was to evaluate to what extent chemical and/or physical-morphological factors determine the distribution of B. pfeifferi between these five sites. It was found that none of the chemical constituents in the waters examined were outside the tolerance range of B. pfeifferi snails. Moreover, the composition of water from B. pfeifferi-free sites was not different from that in those sites where snails occurred. Furthermore, none of the physical-morphological constituents seemed likely to be a determinant for the absence of B. pfeifferi. In view of these findings, and those of previous studies, it is concluded that the focal distribution of B. pfeifferi cannot be associated with a single environmental factor and is rather the result of more complex interactions of habitat factors

  6. Biocidal Potential and Chemical Composition of Industrial Essential Oils from Hyssopus officinalis, Lavandula × intermedia var. Super, and Santolina chamaecyparissus.

    Science.gov (United States)

    Ortiz de Elguea-Culebras, Gonzalo; Sánchez-Vioque, Raúl; Berruga, María Isabel; Herraiz-Peñalver, David; González-Coloma, Azucena; Andrés, María Fé; Santana-Méridas, Omar

    2018-01-01

    This work presents the biocidal (insecticidal, ixodicidal, nematicidal, and phytotoxic) effects and chemical compositions of three essential oils obtained from the industrial steam distillation (IEOs) of hyssop (Hyssopus officinalis L.), lavandin (Lavandula × intermedia or L. × hybrida var. Super), and cotton lavender (Santolina chamaecyparissus L.). Their chemical composition analyzed by gas chromatography coupled to mass spectrometry showed 1,8-cineole (53%) and β-pinene (16%) as the major components of H. officinalis, linalyl acetate (38%) and linalool (29%) of L. × intermedia; and 1,8-cineole (10%) and 8-methylene-3-oxatricyclo[5.2.0.0 2,4 ]nonane (8%) in S. chamaecyparissus. The biocidal tests showed that L. × intermedia IEO was the most active against the insect Spodoptera littoralis and toxic to the tick Hyalomma lusitanicum, IEO of H. officinalis was strongly active against S. littoralis, and finally, S. chamaecyparissus IEO was a strong antifeedant against the aphid Rhopalosiphum padi, toxic to H. lusitanicum and with moderate effects against Leptinotarsa decemlineata, S. littoralis, and Lolium perenne. © 2018 Wiley-VHCA AG, Zurich, Switzerland.

  7. Potential of dispersion of Tecoma stans and chemical attributes of some soils of the Paraná state

    Directory of Open Access Journals (Sweden)

    Celina Wisniewski

    2009-03-01

    Full Text Available This work correlated invasiveness characteristic (potential dispersion of Tecoma stans (L. Jussieu ex. Kunth(BIGNONIACEAE known as a Yellow-Bell. Open field test was developed starting from stakes in vases with four different types soilsof the Paraná State, conduced to randomized block design with four treatments and five replications. The soils were analyzedregarding the pH, CTC, level of C, Al+³, macro and micronutrients, and content of sand, silt and clay. After 6 months the leaf area, dryweight of leaves and potential dispersion, calculated by given numeric values from 1 to 4 for phonological phases presented. Themacro and micronutrients content (except K and Fe were high in all the soils. The correlations between dispersion potential and pHand the V% were positive and significant and with effective CTC, the Fe and clay content were negative. It was not found significantcorrelations between the dispersion potential and biomass or leaf area. Positive and significant correlations of biomass and leaf areawith macro (except P and micronutrients (except Cu apparently indicate that if the evaluation had been accomplished at the end of theflowering period of the species, nutritional relationships with the dispersion potential would be clearer, although it can be concludedthat the species has a preference for less acid soils.

  8. Essential oils of Pinus nigra J.F. Arnold subsp. laricio Maire: Chemical composition and study of their herbicidal potential

    Directory of Open Access Journals (Sweden)

    Ismail Amri

    2017-05-01

    Full Text Available The chemical composition of essential oils isolated by hydrodistillation from the needles of Tunisian Pinus nigra L. subsp. laricio was analyzed by GC and GC/MS. 27 compounds were identified, representing 97.9% of total oil, which was found to be rich in oxygenated diterpenes (38.5% particularly manool oxide (38% and sesquiterpene hydrocarbons (41.4% that included germacrene D (16.7%, δ-cadinene (9% and (E-caryophyllene (8.9%. Results of the herbicidal effects of the oil when tested on Phalaris canariensis L., Trifolium campestre Schreb. and Sinapis arvensis L., indicated that the oil completely inhibited germination and seedling growth at a high concentration (5 μL/mL−1, while at low doses the oil acted by decreasing germination and partially inhibiting seedling growth of all tested weeds.

  9. Estimation of the potential leakage of the chemical munitions based on two hydrodynamical models implemented for the Baltic Sea

    Science.gov (United States)

    Jakacki, Jaromir; Golenko, Mariya

    2014-05-01

    Two hydrodynamical models (Princeton Ocean Model (POM) and Parallel Ocean Program (POP)) have been implemented for the Baltic Sea area that consists of locations of the dumped chemical munitions during II War World. The models have been configured based on similar data source - bathymetry, initial conditions and external forces were implemented based on identical data. The horizontal resolutions of the models are also very similar. Several simulations with different initial conditions have been done. Comparison and analysis of the bottom currents from both models have been performed. Based on it estimating of the dangerous area and critical time have been done. Also lagrangian particle tracking and passive tracer were implemented and based on these results probability of the appearing dangerous doses and its time evolution have been presented. This work has been performed in the frame of the MODUM project financially supported by NATO.

  10. The role of chemical processes and brittle deformation during shear zone formation and its potential geophysical implications

    Science.gov (United States)

    Goncalves, Philippe; Leydier, Thomas; Mahan, Kevin; Albaric, Julie; Trap, Pierre; Marquer, Didier

    2017-04-01

    Ductile shear zones in the middle and lower continental crust are the locus of interactions between mechanical and chemical processes. Chemical processes encompass metamorphic reactions, fluid-rock interactions, fluid flow and chemical mass-transfer. Studying these processes at the grain scale, and even the atom scale, on exposed inactive shear zones can give insights into large-scale geodynamics phenomena (e.g. crustal growth and mountain building through the reconstruction of P-T-t-D-Ɛ evolutionary paths. However, other major issues in earth sciences can be tackled through these studies as well. For instance, the mechanism of fluid flow and mass transfer in the deep crust where permeability should be small and transient is still largely debated. Studying exhumed inactive shear zones can also help to interpret several new geophysical observations like (1) the origin of tremor and very low frequency earthquakes observed in the ductile middle and lower crust, (2) mechanisms for generating slow slip events and (3) the physical origin of puzzling crustal anisotropy observed in major active crustal shear zones. In this contribution, we present a collection of data (deformation, petrology, geochemistry, microtexture) obtained on various shear zones from the Alps that were active within the viscous regime (T > 450°C). Our observations show that the development of a shear zone, from its nucleation to its growth and propagation, is not only governed by ductile deformation coeval with reactions but also involves brittle deformation. Although brittle deformation is a very short-lived phenomenon, our petrological and textural observations show that brittle failure is also associated with fluid flow, mass transfer, metasomatic reactions and recrystallization. We speculate that the fluids and the associated mineralogical changes involved during this brittle failure in the ductile crust might play a role in earthquake / tremor triggering below the brittle - ductile transition

  11. Development and utilization of an ex vivo bromodeoxyuridine local lymph node assay protocol for assessing potential chemical sensitizers.

    Science.gov (United States)

    Williams, W C; Copeland, C; Boykin, E; Quell, S J; Lehmann, D M

    2015-01-01

    The murine local lymph node assay (LLNA) is widely used to identify chemicals that may cause allergic contact dermatitis. Exposure to a dermal sensitizer results in proliferation of local lymph node T cells, which has traditionally been measured by in vivo incorporation of [(3) H]methyl thymidine. A more recent non-isotopic variation of the assay utilizes bromodeoxyuridine (BrdU) incorporation in vivo. To further improve the utility of this assay, we developed an ex vivo BrdU labeling procedure eliminating the need for in vivo injections. The results of this assay correctly identified a strong sensitizer (i.e., trimellitic anhydride) as well as weak/moderate sensitizers (i.e., eugenol, cinnamaldehyde and hexylcinnaminic aldehyde). As anticipated, neither non-sensitizers isopropanol and lactic acid nor the false negative chemical nickel II sulfate hexahydrate induced a positive threshold response in the assay. The results of this assay are in close agreement with those of the in vivo LLNA:BrdU-enzyme-linked immunosorbent assay labeling procedure. We also used the ex vivo BrdU LLNA procedure to evaluate ammonium hexachloroplatinate, ammonium tetrachloroplatinate and cis-diamminedichloroplatinum(II) and the assay correctly identified them as sensitizers based on the calculation of EC2 values. We conclude that this ex vivo BrdU labeling method offers predictive capacity comparable to previously established LLNA protocols while eliminating animal injections and the use of radioisotope. Published 2014. This article is a U.S. Government work and is in the public domain in the USA. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.

  12. Development of a risk-ranking framework to evaluate potential high-threat microorganisms, toxins, and chemicals in food.

    Science.gov (United States)

    Newsome, R; Tran, N; Paoli, G M; Jaykus, L A; Tompkin, B; Miliotis, M; Ruthman, T; Hartnett, E; Busta, F F; Petersen, B; Shank, F; McEntire, J; Hotchkiss, J; Wagner, M; Schaffner, D W

    2009-03-01

    Through a cooperative agreement with the U.S. Food and Drug Administration, the Institute of Food Technologists developed a risk-ranking framework prototype to enable comparison of microbiological and chemical hazards in foods and to assist policy makers, risk managers, risk analysts, and others in determining the relative public health impact of specific hazard-food combinations. The prototype is a bottom-up system based on assumptions that incorporate expert opinion/insight with a number of exposure and hazard-related risk criteria variables, which are propagated forward with food intake data to produce risk-ranking determinations. The prototype produces a semi-quantitative comparative assessment of food safety hazards and the impacts of hazard control measures. For a specific hazard-food combination the prototype can produce a single metric: a final risk value expressed as annual pseudo-disability adjusted life years (pDALY). The pDALY is a harmonization of the very different dose-response relationships observed for chemicals and microbes. The prototype was developed on 2 platforms, a web-based user interface and an Analytica(R) model (Lumina Decision Systems, Los Gatos, Calif., U.S.A.). Comprising visual basic language, the web-based platform facilitates data input and allows use concurrently from multiple locations. The Analytica model facilitates visualization of the logic flow, interrelationship of input and output variables, and calculations/algorithms comprising the prototype. A variety of sortable risk-ranking reports and summary information can be generated for hazard-food pairs, showing hazard and dose-response assumptions and data, per capita consumption by population group, and annual p-DALY.

  13. Bioaccumulation Potential Of Air Contaminants: Combining Biological Allometry, Chemical Equilibrium And Mass-Balances To Predict Accumulation Of Air Pollutants In Various Mammals

    Energy Technology Data Exchange (ETDEWEB)

    Veltman, Karin; McKone, Thomas E.; Huijbregts, Mark A.J.; Hendriks, A. Jan

    2009-03-01

    In the present study we develop and test a uniform model intended for single compartment analysis in the context of human and environmental risk assessment of airborne contaminants. The new aspects of the model are the integration of biological allometry with fugacity-based mass-balance theory to describe exchange of contaminants with air. The developed model is applicable to various mammalian species and a range of chemicals, while requiring few and typically well-known input parameters, such as the adult mass and composition of the species, and the octanol-water and air-water partition coefficient of the chemical. Accumulation of organic chemicals is typically considered to be a function of the chemical affinity forlipid components in tissues. Here, we use a generic description of chemical affinity for neutral and polar lipids and proteins to estimate blood-air partition coefficients (Kba) and tissue-air partition coefficients (Kta) for various mammals. This provides a more accurate prediction of blood-air partition coefficients, as proteins make up a large fraction of total blood components. The results show that 75percent of the modeled inhalation and exhalation rate constants are within a factor of 2 from independent empirical values for humans, rats and mice, and 87percent of the predicted blood-air partition coefficients are within a factor of 5 from empirical data. At steady-state, the bioaccumulation potential of air pollutants is shown to be mainly a function of the tissue-air partition coefficient and the biotransformation capacity of the species and depends weakly on the ventilation rate and the cardiac output of mammals.

  14. Thermal and chemical evolution in the early Solar System as recorded by FUN CAIs: Part II - Laboratory evaporation of potential CMS-1 precursor material

    Science.gov (United States)

    Mendybaev, Ruslan A.; Williams, Curtis D.; Spicuzza, Michael J.; Richter, Frank M.; Valley, John W.; Fedkin, Alexei V.; Wadhwa, Meenakshi

    2017-03-01

    We present the results of laboratory experiments in which a forsterite-rich melt estimated to be a potential precursor of Allende CMS-1 FUN CAI was evaporated into vacuum for different lengths of time at 1900 °C. The evaporation of this melt resulted in residues that define trajectories in chemical as well as magnesium, silicon and oxygen isotopic composition space and come very close to the measured properties of CMS-1. The isotopic composition of the evaporation residues was also used to determine the kinetic isotopic fractionation factors [α2,1 (vapor-melt) defined as the ratio of isotopes 2 and 1 of a given element in the evaporating gas divided by their ratio in the evaporating source] for evaporation of magnesium (α25,24 for 25Mg/24Mg), silicon (α29,28 for 29Si/28Si) and oxygen (α18,16 for 18O/16O) from the forsterite-rich melt at 1900 °C. The values of α25,24 = 0.98383 ± 0.00033 and α29,28 = 0.99010 ± 0.00038 are essentially independent of change in the melt composition as evaporation proceeds. In contrast, α18,16 changes from 0.9815 ± 0.0016 to ∼0.9911 when the residual melt composition changes from forsteritic to melilitic. Using the determined values of α25,24 and α29,28 and present-day bulk chemical composition of the CMS-1, the composition of the precursor of the inclusion was estimated to be close to the clinopyroxene + spinel + forsterite assemblage condensed from a solar composition gas. The correspondence between the chemical composition and isotopic fractionation of experimental evaporation residues and the present-day bulk chemical and isotopic compositions of CMS-1 is evidence that evaporation played a major role in the chemical evolution of CMS-1.

  15. Plasma Nitriding of AISI 304 Stainless Steel in Cathodic and Floating Electric Potential: Influence on Morphology, Chemical Characteristics and Tribological Behavior

    Science.gov (United States)

    Li, Yang; He, Yongyong; Wang, Wei; Mao, Junyuan; Zhang, Lei; Zhu, Yijie; Ye, Qianwen

    2018-03-01

    In direct current plasma nitriding (DCPN), the treated components are subjected to a high cathodic potential, which brings several inherent shortcomings, e.g., damage by arcing and the edging effect. In active screen plasma nitriding (ASPN) processes, the cathodic potential is applied to a metal screen that surrounds the workload, and the component to be treated is placed in a floating potential. Such an electrical configuration allows plasma to be formed on the metal screen surface rather than on the component surface; thus, the shortcomings of the DCPN are eliminated. In this work, the nitrided experiments were performed using a plasma nitriding unit. Two groups of samples were placed on the table in the cathodic and the floating potential, corresponding to the DCPN and ASPN, respectively. The floating samples and table were surrounded by a steel screen. The DCPN and ASPN of the AISI 304 stainless steels are investigated as a function of the electric potential. The samples were characterized using scanning electron microscopy with energy-dispersive x-ray spectroscopy, x-ray diffraction, atomic force microscopy and transmission electron microscope. Dry sliding ball-on-disk wear tests were conducted on the untreated substrate, DCPN and ASPN samples. The results reveal that all nitrided samples successfully produced similar nitrogen-supersaturated S phase layers on their surfaces. This finding also shows the strong impact of the electric potential of the nitriding process on the morphology, chemical characteristics, hardness and tribological behavior of the DCPN and ASPN samples.

  16. Vibrational deactivation on chemically reactive potential surfaces: An exact quantum study of a low barrier collinear model of H + FH, D + FD, H + FD and D + FH

    International Nuclear Information System (INIS)

    Schatz, G.C.; Kuppermann, A.

    1980-01-01

    We study vibrational deactivation processes on chemically reactive potential energy surfaces by examining accurate quantum mechanical transition probabilities and rate constants for the collinear H + FH(v), D + FD(v), H + FD(v), and D + FH(v) reactions. A low barrier (1.7 kcal/mole) potential surface is used in these calculations, and we find that for all four reactions, the reactive inelastic rate constants are larger than the nonreactive ones for the same initial and final vibrational states. However, the ratios of these reactive and nonreactive rate constants depend strongly on the vibrational quantum number v and the isotopic composition of the reagents. Nonreactive and reactive transition probabilities for multiquantum jump transitions are generally comparable to those for single quantum transitions. This vibrationally nonadiabatic behavior is a direct consequence of the severe distortion of the diatomic that occurs in a collision on a low barrier reactive surface, and can make chemically reactive atoms like H or D more efficient deactivators of HF or DF than nonreactive collision partners. Many conclusions are in at least qualitative agreement with those of Wilkin's three dimensional quasiclassical trajectory study on the same systems using a similar surface. We also present results for H + HF(v) collisions which show that for a higher barrier potential surface (33 rather than 1.7 kcal/mole), the deactivation process becomes similar in character to that for nonreactive partners, with v→v-1 processes dominating

  17. Exposure to modern, widespread environmental endocrine disrupting chemicals and their effect on the reproductive potential of women: an overview of current epidemiological evidence.

    Science.gov (United States)

    Karwacka, Anetta; Zamkowska, Dorota; Radwan, Michał; Jurewicz, Joanna

    2017-07-31

    Growing evidence indicates that exposure to widespread, environmental contaminants called endocrine disruptors (EDCs) negatively affects animal and human reproductive health and has been linked to several diseases including infertility. This review aims to evaluate the impact of environmental exposure to endocrine disrupting chemicals [phthalates, parabens, triclosan, bisphenol A (BPA), organochlorine (PCBs) and perfluorinated (PFCs) compounds] on the reproductive potential among women, by reviewing most recently published literature. Epidemiological studies focusing on EDCs exposure and reproductive potential among women for the last 16 years were identified by a search of the PUBMED, MEDLINE, EBSCO and TOXNET literature databases. The results of the presented studies show that exposure to EDCs impacts the reproductive potential in women, measured by ovarian reserve and by assisted reproductive technology outcomes. Exposure to environmental endocrine disrupting chemicals decrease: (i) oestradiol levels (BPA); (ii) anti-Müllerian hormone concentrations (PCBs); (iii) antral follicle count (BPA, parabens, phthalates); (iv) oocyte quality (BPA, triclosan, phthalates, PCBs); (v) fertilization rate (PFCs, PCBs); (vi) implantation (BPA, phthalates, PCBs); (vii) embryo quality (triclosan, PCBs, BPA); (viii) rate of clinical pregnancy and live births (parabens, phthalates). The studies were mostly well-designed and used prospective cohorts with the exposure assessment based on the biomarker of exposure. Considering the suggested health effects, more epidemiological data is urgently needed to confirm the presented findings.

  18. Physico-Chemical and Bacterial Evaluation of Public and Packaged Drinking Water in Vikarabad, Telangana, India - Potential Public Health Implications.

    Science.gov (United States)

    Rao, Koppula Yadav; Anjum, Mohammad Shakeel; Reddy, Peddireddy Parthasarathi; Monica, Mocherla; Hameed, Irram Abbass; Sagar, Goje Vidya

    2016-05-01

    Humanity highly depends on water and its proper utilization and management. Water has various uses and its use as thirst quenching fluid is the most significant one. To assess physical, chemical, trace metal and bacterial parameters of various public and packaged drinking water samples collected from villages of Vikarabad mandal. Public and packaged drinking water samples collected were analysed for various parameters using American Public Health Association (APHA 18(th) edition 1992) guidelines and the results obtained were compared with bureau of Indian standards for drinking water. Descriptive statistics and Pearson's correlations were done. Among bottled water samples, magnesium in 1 sample was >30mg/litre, nickel in 2 samples was >0.02mg/litre. Among sachet water samples, copper in 1 sample was >0.05mg/litre, nickel in 2 samples was >0.02mg/litre. Among canned water samples, total hardness in 1 sample was >200mg/litre, magnesium in 3 samples was >30mg/litre. In tap water sample, calcium was >75mg/litre, magnesium was >30mg/litre, nickel was >0.02mg/litre. Among public bore well water samples, pH in 1 sample was >8.5, total dissolved solids in 17 samples was >500mg/litre, total alkalinity in 9 samples was >200mg/litre, total hardness in 20 samples was >200mg/litre, calcium in 14 samples was >75mg/litre, fluoride in 1 sample was >1mg/litre, magnesium in 14 samples was >30mg/litre. Total coliform was absent in bottled water, sachet water, canned water, tap water samples. Total Coliform was present but E. coli was absent in 4 public bore well water samples. The MPN per 100 ml in those 4 samples of public bore well water was 50. Physical, chemical, trace metal and bacterial parameters tested in present study showed values greater than acceptable limit for some samples, which can pose serious threat to consumers of that region.

  19. Internal rotation potential and structure of six fluorine substituted nitrobenzenes studied by microwave spectroscopy supported by quantum chemical calculations

    DEFF Research Database (Denmark)

    Larsen, Niels Wessel; Nielsen, Ole Vesterlund

    2014-01-01

    the potential minima in the non-planar molecules were 125.5, 74.9, 98.4 and 163 cm-1 respectively. Parameters for structural relaxation during the internal rotation were calculated by the B3LYP method using aug-cc-pVDZ basis and by the MP2(full) method using aug-cc-pVTZ basis. Using these relaxation parameters...

  20. Chemical Composition of Hexane Extract of Different Parts of Anthemis talyschensis and its Potential to Use in Sunscreen Products

    Directory of Open Access Journals (Sweden)

    Alireza Motavalizadehkakhky

    2016-06-01

    Full Text Available In this study, both the presence and concentration of some unsaturated compounds in hexane extracts of different parts of Anthemis talyschensis showing absorption at wavelength 280-450 nm were surveyed, with the view of possibly using extracts of this plant in new formulations of sunscreen creams. The hexane extracts of flower, leaf and stem of A. talyschensis, collected from Northwest Iran, were obtained using a Soxhlet apparatus. The fatty acids were derivatized to methyl esters and were determined by gas chromatography/flame ionization detector (GC/FID and gas chromatography/mass spectrometry (GC/MS systems. The chemical analysis resulted in identification of 14, 9 and 29 constituents, comprising about 99.5, 97.1 and 98.2% of the total constituents in hexane extracts of flower, leaf and stem, respectively. The main unsaturated constituents in the hexane extract of A. talyschensis flower were 9, 12-octadecadienoic acid, 9-octadecenoic acid and 6, 9, 12-octadecatrienoic acid; while the leaf's extract contained 9, 12-octadecadienoic acid and 9-octadecenoic acid; no unsaturated compounds were detected in the stem. The ratios of unsaturated fatty acid /saturated fatty acid were 13.6, 9.3 and 0 in extracts of the flower, leaf and stem, respectively, but the total amounts in the leaf were much greater. It can be concluded the leaf extract is more likely to be suitable for producing sunscreens creams than others.