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Sample records for isospin chemical potentials

  1. Dual condensates at finite isospin chemical potential

    NASA Astrophysics Data System (ADS)

    Zhang, Zhao; Miao, Qing

    2016-02-01

    The dual observables as order parameters for center symmetry are tested at finite isospin chemical potential μI in a Polyakov-loop enhanced chiral model of QCD with physical quark masses. As a counterpart of the dressed Polyakov-loop, the first Fourier moment of pion condensate is introduced for μI >mπ / 2 under the temporal twisted boundary conditions for quarks. We demonstrate that this dual condensate exhibits the similar temperature dependence as the conventional Polyakov-loop. We confirm that its rapid increase with T is driven by the evaporating of pion condensation. On the other hand, the dressed Polyakov-loop shows abnormal thermal behavior, which even decreases with T at low temperatures due to the influence of pion condensate. We also find that the dressed Polyakov-loop always rises most steeply at the chiral transition temperature, which is consistent with the previous results in Nambu-Jona-Lasinio (NJL) model and its variants without considering the center symmetry. Since both quantities are strongly affected by the chiral symmetry and pion condensation, we conclude that it is difficult to clarify the deconfinement transition from the dual condensates in this situation within this model.

  2. Deconfinement transition at high isospin chemical potential and low temperature

    NASA Astrophysics Data System (ADS)

    Cohen, Thomas D.; Sen, Srimoyee

    2015-10-01

    We consider QCD with two degenerate flavors of light quarks (up and down) at asymptotically high isospin (μI) with zero baryon chemical potential (μB) and calculate for the first time a quantitative expression for the critical temperature of the deconfinement transition in this regime. At high isospin chemical potential and sufficiently low temperatures this theory becomes equivalent to a pure Yang-Mills theory and accordingly has a first order deconfinement phase transition. Although this was conjectured in a seminal paper by Son and Stephanov in the year 2001, the critical temperature of this deconfinement phase transition was not computed. This paper computes the energy scale associated with this transition as a function of the chemical potential μI by relating the parameters of the equivalent Yang-Mills theory to those of the underlying theory. We also relate the equation of state in one strongly interacting regime of QCD namely at finite isospin density to that in pure Yang-Mills, with the latter being amenable to straightforward numerical calculation. Our results for the critical temperature of deconfinement transition can be compared with future lattice calculations.

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

    SciTech Connect

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

    2011-10-21

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

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

    SciTech Connect

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

    2010-12-01

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

  5. Skyrmion semiclassical quantization in the presence of an isospin chemical potential

    SciTech Connect

    Cohen, Thomas D.; Ponciano, Juan A.; Scoccola, Norberto N.

    2008-08-01

    The semiclassical description of Skyrmions at small isospin chemical potential {mu}{sub I} is carefully analyzed. We show that when the calculation of the energy of a nucleon is performed using the straightforward generalization of the vacuum sector techniques ({mu}{sub I}=0), together with the 'natural' assumption {mu}{sub I}=O(N{sub c}{sup 0}), the proton and neutron masses are nonlinear in {mu}{sub I} in the regime |{mu}{sub I}|isospin, I{approx}N{sub c}.

  6. Three-loop hard-thermal-loop perturbation theory thermodynamics at finite temperature and finite baryonic and isospin chemical potential

    NASA Astrophysics Data System (ADS)

    Andersen, Jens O.; Haque, Najmul; Mustafa, Munshi G.; Strickland, Michael

    2016-03-01

    In a previous paper [N. Haque et al., J. High Energy Phys. 05 (2014) 27], we calculated the three-loop thermodynamic potential of QCD at finite temperature T and quark chemical potentials μq using the hard-thermal-loop perturbation theory (HTLpt) reorganization of finite temperature and density QCD. The result allows us to study the thermodynamics of QCD at finite temperature and finite baryon, strangeness, and isospin chemical potentials μB, μS, and μI. We calculate the pressure at nonzero μB and μI with μS=0 , and the energy density, the entropy density, the trace anomaly, and the speed of sound at nonzero μI with μB=μS=0 . The second- and fourth-order isospin susceptibilities are calculated at μB=μS=μI=0 . Our results can be directly compared to lattice QCD without Taylor expansions around μq=0 since QCD has no sign problem at μB=μS=0 and finite isospin chemical potential μI.

  7. Isospin diffusion in thermal AdS/CFT correspondence with flavor

    SciTech Connect

    Erdmenger, Johanna; Kaminski, Matthias; Rust, Felix

    2007-08-15

    We study the gauge/gravity dual of a finite temperature field theory at finite isospin chemical potential by considering a probe of two coincident D7-branes embedded in the AdS-Schwarzschild black hole background. The isospin chemical potential is obtained by giving a vacuum expectation value to the time component of the non-Abelian gauge field on the brane. The fluctuations of the non-Abelian gauge field on the brane are dual to the SU(2) flavor current in the field theory. For the embedding corresponding to vanishing quark mass, we calculate all Green functions corresponding to the components of the flavor current correlator. We discuss the physical properties of these Green functions, which go beyond linear response theory. In particular, we show that the isospin chemical potential leads to a frequency-dependent isospin diffusion coefficient.

  8. Global analysis of isospin dependent microscopic nucleon-nucleus optical potentials in a Dirac-Brueckner-Hartree-Fock approach

    NASA Astrophysics Data System (ADS)

    Xu, Ruirui; Ma, Zhongyu; Zhang, Yue; Tian, Yuan; van Dalen, E. N. E.; Müther, H.

    2016-09-01

    Background: For the study of exotic nuclei it is important to have an optical model potential that is reliable not only for stable nuclei but can also be extrapolated to nuclear systems with exotic numbers of protons and neutrons. An efficient way to obtain such a potential is to develop a microscopic optical potential (MOP) based on a fundamental theory with a minimal number of free parameters, which are adjusted to describe stable nuclei all over the nuclide chart. Purpose: The choice adopted in the present work is to develop the MOP within a relativistic scheme which provides a natural and consistent relation between the spin-orbit part and the central part of the potential. The Dirac-Brueckner-Hartree-Fock (DBHF) approach provides such a microscopic relativistic scheme, which is based on a realistic nucleon-nucleon interaction and reproduces the saturation properties of symmetric nuclear matter without any adjustable parameter. Its solution using the projection technique within the subtracted T -matrix representation provides a reliable extension to asymmetric nuclear matter, which is important to describe the features of isospin asymmetric nuclei. The present work performs a global analysis of the isospin dependent nucleon-nucleus MOP based on the DBHF calculation in symmetric and asymmetric nuclear matter. Methods: The DBHF approach is used to evaluate the relativistic structure of the nucleon self-energies in nuclear matter at various densities and asymmetries. The Schrödinger equivalent potentials of finite nuclei are derived from these Dirac components by a local density approximation (LDA). The density distributions of finite nuclei are taken from the Hartree-Fock-Bogoliubov approach with Gogny D1S force. An improved LDA approach (ILDA) is employed to get a better prediction of the scattering observables. A χ2 assessment system based on the global simulated annealing algorithm is developed to optimize the very few free components in this study. Results

  9. Thermodynamics of (2+1)-flavor strongly interacting matter at nonzero isospin

    NASA Astrophysics Data System (ADS)

    Stiele, Rainer; Fraga, Eduardo S.; Schaffner-Bielich, Jürgen

    2014-02-01

    We investigate the phase structure of strongly interacting matter at non-vanishing isospin before the onset of pion condensation in the framework of the unquenched Polyakov-Quark-Meson model with 2+1 quark flavors. We show results for the order parameters and all relevant thermodynamic quantities. In particular, we obtain a moderate change of the pressure with isospin at vanishing baryon chemical potential, whereas the chiral condensate decreases more appreciably. We compare the effective model to recent lattice data for the decrease of the pseudo-critical temperature with the isospin chemical potential. We also demonstrate the major role played by the value of the pion mass in the curvature of the transition line, and the need for lattice results with a physical pion mass. Limitations of the model at nonzero chemical potential are also discussed.

  10. Isospinning baby Skyrmion solutions

    NASA Astrophysics Data System (ADS)

    Battye, Richard A.; Haberichter, Mareike

    2013-12-01

    We perform full two-dimensional (2D) numerical relaxations of isospinning soliton solutions in the baby Skyrme model in which the global O(3) symmetry is broken by the 2D analogue of the pion mass term in the Skyrme model. In our calculations we explicitly allow the isospinning solitons to deform and to break the symmetries of the static configurations. We find that stable isospinning baby Skyrme solutions can be constructed numerically for all angular frequencies ω≤min⁡(μ,1), where μ is the mass parameter of the model. Stable, rotationally symmetric baby Skyrmion solutions for higher angular velocities are simply an artefact of the hedgehog approximation. Isospinning multisoliton solutions of topological charge B turn out to be unstable to break up into their B charge-1 constituents at some critical breakup frequency value. Furthermore, we find that for μ sufficiently large the rotational symmetry of charge-2 baby Skyrmions becomes broken at a critical angular frequency ω.

  11. Ginocchio model with isospin

    NASA Astrophysics Data System (ADS)

    Okai, Tadashi; Otsuka, Takaharu; Arima, Akito

    1992-02-01

    We study the sp(8) subgroup of the isospin-invariant Ginnocchio model. The allowed quantum numbers are determined in terms of Young's diagrams. Using this result, we discuss the excitation energy of a model hamiltonian.

  12. Isospin effect of Coulomb interaction on the dissipation and fragmentation in intermediate energy heavy ion collisions

    SciTech Connect

    Liu Jianye; Guo Wenjun; Gao Yuanyi; Xing Yongzhong; Li Xiguo

    2004-09-01

    We investigate separately the isospin effects of Coulomb interaction and symmetry potential on the dissipation and fragmentation in the intermediate energy heavy ion collisions by using isospin-dependent quantum molecular dynamics model. The calculated results show that the Coulomb interaction induces the reductions of both isospin fractionation ratio and nuclear stopping (momentum dissipation). However, the Coulomb interaction not only does not change obviously the strong isospin effect of the symmetry potential on the isospin fractionation ratio but also does not change obviously that of in-medium two-body collision on the nuclear stopping. On the contrary, the symmetry potential induces the enhancement of the isospin fractionation ratio but it is insensitive to the nuclear stopping. Finally, the competition between the Coulomb interaction and symmetry potential induces the reductions of both isospin fractionation ratio and nuclear stopping for two forms of symmetry potentials in this paper.

  13. Functional integrals for QCD at nonzero chemical potential and zero density.

    PubMed

    Cohen, Thomas D

    2003-11-28

    In a Euclidean space functional integral treatment of the free energy of QCD, a chemical potential enters only through the functional determinant of the Dirac operator which for any flavor is /D+m-mu(f)gamma(0) (where mu(f) is the chemical potential for the given flavor). Any nonzero mu alters all of the eigenvalues of the Dirac operator relative to the mu=0 value, leading to a naive expectation that the determinant is altered and which thereby alters the free energy. Phenomenologically, this does not occur at T=0 for sufficiently small mu, in contradiction to this naive expectation. The problem of how to understand this phenomenological behavior in terms of functional integrals is solved for the case of an isospin chemical through the study of the spectrum of the operator gamma(0)(/D+m). The case of the baryon chemical potential is briefly discussed.

  14. Nuclear isospin asymmetry in α decay of heavy nuclei

    NASA Astrophysics Data System (ADS)

    Shin, Eunkyoung; Lim, Yeunhwan; Hyun, Chang Ho; Oh, Yongseok

    2016-08-01

    The effects of nuclear isospin asymmetry on α -decay lifetimes of heavy nuclei are investigated within various phenomenological models of the nuclear potential for the α particle. We consider the widely used simple square-well potential and Woods-Saxon potential and modify them by including an isospin asymmetry term. We then suggest a model for the potential of the α particle motivated by a microscopic phenomenological approach of the Skyrme force model, which naturally introduces the isospin-dependent form of the nuclear potential for the α particle. The empirical α -decay lifetime formula of Viola and Seaborg [J. Inorg. Nucl. Chem. 28, 741 (1966), 10.1016/0022-1902(66)80412-8] is also modified to include isospin asymmetry effects. The obtained α -decay half-lives are in good agreement with the experimental data, and we find that including the nuclear isospin effects somehow improves the theoretical results for α -decay half-lives. The implications of these results are discussed, and the predictions on the α -decay lifetimes of superheavy elements are also presented.

  15. Dependence on Spin and Isospin of Short-Range Nuclear Forces in Modified OPEG

    NASA Astrophysics Data System (ADS)

    Tamagaki, R.; Takatsuka, T.

    2001-06-01

    Dependence on spin and isospin of nucleon-nucleon potentials at small inernucleon distances is studied by observing the operator forms deduced from two modified versions of OPEG potentials with the OPEP-tail and Gaussian core terms. A significant difference between their spin- and isospin-dependent features in the core region is noted.

  16. Investigations of QCD at non-zero isospin density

    SciTech Connect

    Zhifeng Shi, William Detmold

    2011-12-01

    We investigate the QCD phase diagram as a function of isospin chemical potential at a fixed temperature by directly putting large numbers of {pi}{sup +}s into the system. Correlation functions of N {pi}{sup +}s systems involves N!N! contractions, and become extremely expensive when N is large. In order to alleviate this problem, a recursion relation of correlation functions has been derived in Ref. [1] that substantially reduces the number of independent contractions needed and makes the study of many pions systems be possible. In this proceeding this method is investigated numerically. We have also constructed a new method that is even more efficient, enabling us to study systems of up to 72 {pi}{sup +}s.

  17. Probing the hadron-quark mixed phase at high isospin and baryon density. Sensitive observables

    NASA Astrophysics Data System (ADS)

    Di Toro, Massimo; Colonna, Maria; Greco, Vincenzo; Shao, Guo-Yun

    2016-08-01

    We discuss the isospin effect on the possible phase transition from hadronic to quark matter at high baryon density and finite temperatures. The two-Equation of State (Two-EoS) model is adopted to describe the hadron-quark phase transition in dense matter formed in heavy-ion collisions. For the hadron sector we use Relativistic Mean-Field (RMF) effective models, already tested on heavy-ion collision (HIC). For the quark phase we consider various effective models, the MIT-Bag static picture, the Nambu-Jona-Lasinio (NJL) approach with chiral dynamics and finally the NJL coupled to the Polyakov-loop field (PNJL), which includes both chiral and (de)confinement dynamics. The idea is to extract mixed phase properties which appear robust with respect to the model differences. In particular we focus on the phase transitions of isospin asymmetric matter, with two main results: i) an earlier transition to a mixed hadron-quark phase, at lower baryon density/chemical potential with respect to symmetric matter; ii) an "Isospin Distillation" to the quark component of the mixed phase, with predicted effects on the final hadron production. Possible observation signals are suggested to probe in heavy-ion collision experiments at intermediate energies, in the range of the NICA program.

  18. Transverse isospin response function of asymmetric nuclear matter from a local isospin density functional

    NASA Astrophysics Data System (ADS)

    Lipparini, Enrico; Pederiva, Francesco

    2016-08-01

    The time dependent local isospin density approximation (TDLIDA) has been extended to the study of the transverse isospin response function in nuclear matter with an arbitrary neutron-proton asymmetry parameter ξ . The energy density functional has been chosen in order to fit existing accurate quantum Monte Carlo calculations with a density dependent potential. The evolution of the response with ξ in the Δ Tz=±1 channels is quite different. While the strength of the Δ Tz=+1 channel disappears rather quickly by increasing the asymmetry, the Δ Tz=-1 channel develops a stronger and stronger collective mode that in the regime typical of neutron star matter at β equilibrium almost completely exhausts the excitation spectrum of the system. The neutrino mean free paths obtained from the TDLIDA responses are strongly dependent on ξ and on the presence of collective modes, leading to a sizable difference with respect to the prediction of the Fermi gas model.

  19. Chemical Potentials and Activities: An Electrochemical Introduction.

    ERIC Educational Resources Information Center

    Wetzel, T. L.; And Others

    1986-01-01

    Describes a laboratory experiment which explores the effects of adding inert salts to electrolytic cells and demonstrates the difference between concentration and chemical activity. Examines chemical potentials as the driving force of reactions. Provides five examples of cell potential and concentration change. (JM)

  20. QCD sign problem for small chemical potential

    SciTech Connect

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

    2007-06-01

    The expectation value of the complex phase factor of the fermion determinant is computed in the microscopic domain of QCD at nonzero chemical potential. We find that the average phase factor is nonvanishing below a critical value of the chemical potential equal to half the pion mass and vanishes exponentially in the volume for larger values of the chemical potential. This holds for QCD with dynamical quarks as well as for quenched and phase quenched QCD. The average phase factor has an essential singularity for zero chemical potential and cannot be obtained by analytic continuation from imaginary chemical potential or by means of a Taylor expansion. The leading order correction in the p-expansion of the chiral Lagrangian is calculated as well.

  1. The potential for chemical evolution on Titan

    NASA Technical Reports Server (NTRS)

    Beauchamp, P. M.; Lunine, J. I.; Welch, C.

    2002-01-01

    Sampling of organics to determine oxygen content, extent of acetylene polymerization, existence of chiral molecules and enantiomeric excesses, and searches for specific polymer products, would be of interest in assessing how organic chemistry evolves toward biochemistry. Such efforts would require fairly sophisticated chemical analyses from landed missions. This paper examines this chemistry and the potential instruments that could distinguish chemical evolution.

  2. Classically spinning and isospinning solitons

    NASA Astrophysics Data System (ADS)

    Battye, Richard A.; Haberichter, Mareike

    2012-09-01

    We investigate classically spinning topological solitons in (2+1)- and (3+1)-dimensional models; more explicitely spinning sigma model solitons in 2+1 dimensions and Skyrme solitons in 2+1 and 3+1 dimensions. For example, such types of solitons can be used to describe quasiparticle excitations in ferromagnetic quantum Hall systems or to model spin and isospin states of nuclei. The standard way to obtain solitons with quantised spin and isospin is the semiclassical quantization procedure: One parametrizes the zero-mode space - the space of energy-degenerate soliton configurations generated from a single soliton by spatial translations and rotations in space and isospace - by collective coordinates which are then taken to be time-dependent. This gives rise to additional dynamical terms in the Hamiltonian which can then be quantized following semiclassical quantization rules. A simplification which is often made in the literature is to apply a simple adiabatic approximation to the (iso)rotational zero modes of the soliton by assuming that the soliton's shape is rotational frequency independent. Our numerical results on classically spinning arbitrarily deforming soliton solutions clearly show that soliton deformation cannot be ignored.

  3. The Encyclopedia of Chemical Electrode Potentials

    SciTech Connect

    Antelman, M.S.

    1982-01-01

    Designed for industrial chemists concerned with chemical potential data in their day-to-day performance of experiments, The Encyclopedia of Chemical Electrode Potentials is the most comprehensive listing of chemical electrode potentials available today, including dat derived from many different reports, articles, and tabulations, and also previously unpublished complex formation EMF data. Thermodynamic calculations based on data reflecting varying conditions have made it possible to integrate results obtained at different pressures and electrolyte concentrations into a useful electromotive series. The electrochemical series which constitutes the core of the Encyclopedia embodies a novel arrangement which differentiates between anions, cations, complexes, and compounds. For the convenience of the practicing chemist, the data are made accessible in a number of different ways: all the information in the electrochemical series is reorganized into a listing of electrode potentials by element.

  4. Isobaric Multiplet Yrast Energies and Isospin Nonconserving Forces

    NASA Astrophysics Data System (ADS)

    Zuker, A. P.; Lenzi, S. M.; Martínez-Pinedo, G.; Poves, A.

    2002-09-01

    The isovector and isotensor energy differences between yrast states of isobaric multiplets in the lower half of the pf region are quantitatively reproduced in a shell model context. The isospin nonconserving nuclear interactions are found to be at least as important as the Coulomb potential. Their isovector and isotensor channels are dominated by J=2 and J=0 pairing terms, respectively. The results are sensitive to the radii of the states, whose evolution along the yrast band can be accurately followed.

  5. Models of isospin violating ADM

    SciTech Connect

    Okada, Nobuchika; Seto, Osamu

    2014-06-24

    The isospin violating dark matter (IVDM) scenario offers an interesting possibility to reconcile conflicting results among direct dark matter search experiments for a mass range around 10 GeV. We consider two simple renormalizable IVDM models with a complex scalar dark matter and a Dirac fermion dark matter, respectively, whose stability is ensured by the conservation of “dark matter number.” Although both models successfully work as the IVDM scenario with destructive interference between effective couplings to proton and neutron, the dark matter annihilation cross section is found to exceed the cosmological/astrophysical upper bounds. Then, we propose a simple scenario to reconcile the IVDM scenario with the cosmological/astrophysical bounds, namely, the IVDM being asymmetric. We also discuss collider experimental constraints on the models and an implication to Higgs boson physics.

  6. Potential community exposure to toxic chemicals

    SciTech Connect

    LaGrone, F.S. )

    1991-03-01

    There is increasing public concern over potential exposure to airborne chemical substances from all sources. Industries in Houston have cooperated to implement a comprehensive regional monitoring program to address the issue of long-term community exposure to toxic airborne chemicals. The initial results from the HRM Volatile Organic Indicator Compound Study have been used effectively to address public concerns regarding the air quality impact of airborne toxic emissions reported under Section 313 of SARA Title III.

  7. Potentiation of Chemical Ototoxicity by Noise

    PubMed Central

    Steyger, Peter S.

    2010-01-01

    High-intensity and/or prolonged exposure to noise causes temporary or permanent threshold shifts in auditory perception. Occupational exposure to solvents or administration of clinically important drugs, such as aminoglycoside antibiotics and cisplatin, also can induce permanent hearing loss. The mechanisms by which these ototoxic insults cause auditory dysfunction are still being unraveled, yet they share common sequelae, particularly generation of reactive oxygen species, that ultimately lead to hearing loss and deafness. Individuals are frequently exposed to ototoxic chemical contaminants (e.g., fuel) and noise simultaneously in a variety of work and recreational environments. Does simultaneous exposure to chemical ototoxins and noise potentiate auditory dysfunction? Exposure to solvent vapor in noisy environments potentiates the permanent threshold shifts induced by noise alone. Moderate noise levels potentiate both aminoglycoside- and cisplatin-induced ototoxicity in both rate of onset and in severity of auditory dysfunction. Thus, simultaneous exposure to chemical ototoxins and moderate levels of noise can potentiate auditory dysfunction. Preventing the ototoxic synergy of noise and chemical ototoxins requires removing exposure to ototoxins and/or attenuating noise exposure levels when chemical ototoxins are present. PMID:20523755

  8. Holographic vector mesons from spectral functions at finite baryon or isospin density

    SciTech Connect

    Erdmenger, Johanna; Kaminski, Matthias; Rust, Felix

    2008-02-15

    We consider gauge/gravity duality with flavor for the finite-temperature field theory dual of the AdS-Schwarzschild black hole background with embedded D7-brane probes. In particular, we investigate spectral functions at finite baryon density in the black hole phase. We determine the resonance frequencies corresponding to meson-mass peaks as function of the quark mass over temperature ratio. We find that these frequencies have a minimum for a finite value of the quark mass. If the quotient of quark mass and temperature is increased further, the peaks move to larger frequencies. At the same time the peaks narrow, in agreement with the formation of nearly stable vector meson states which exactly reproduce the meson-mass spectrum found at zero temperature. We also calculate the diffusion coefficient, which has finite value for all quark mass to temperature ratios, and exhibits a first-order phase transition. Finally we consider an isospin chemical potential and find that the spectral functions display a resonance peak splitting, similar to the isospin meson-mass splitting observed in effective QCD models.

  9. Chemical-Sensing Cables Detect Potential Threats

    NASA Technical Reports Server (NTRS)

    2007-01-01

    Intelligent Optical Systems Inc. (IOS) completed Phase I and II Small Business Innovation Research (SBIR) contracts with NASA's Langley Research Center to develop moisture- and pH-sensitive sensors to detect corrosion or pre-corrosive conditions, warning of potentially dangerous conditions before significant structural damage occurs. This new type of sensor uses a specially manufactured optical fiber whose entire length is chemically sensitive, changing color in response to contact with its target, and demonstrated to detect potentially corrosive moisture incursions to within 2 cm. After completing the work with NASA, the company received a Defense Advanced Research Projects Agency (DARPA) Phase III SBIR to develop the sensors further for detecting chemical warfare agents, for which they proved just as successful. The company then worked with the U.S. Department of Defense (DoD) to fine tune the sensors for detecting potential threats, such as toxic industrial compounds and nerve agents. In addition to the work with government agencies, Intelligent Optical Systems has sold the chemically sensitive fiber optic cables to major automotive and aerospace companies, who are finding a variety of uses for the devices. Marketed under the brand name Distributed Intrinsic Chemical Agent Sensing and Transmission (DICAST), these unique continuous-cable fiber optic chemical sensors can serve in a variety of applications: Corrosive-condition monitoring, aiding experimentation with nontraditional power sources, as an economical means of detecting chemical release in large facilities, as an inexpensive "alarm" systems to alert the user to a change in the chemical environment anywhere along the cable, or in distance-resolved optical time domain reflectometry systems to provide detailed profiles of chemical concentration versus length.

  10. Isospin dependence of the three-nucleon force

    SciTech Connect

    Evgeny Epelbaum; Ulf-G. Meissner; Juan Palomar

    2004-07-01

    We classify A--nucleon forces according to their isospin dependence and discuss the most general isospin structure of the three--nucleon force. We derive the leading and subleading isospin--breaking corrections to the three--nucleon force using the framework of chiral effective field theory.

  11. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1994-01-01

    Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

  12. Isospin-violating nucleon-nucleon forces using the method of unitary transformation

    SciTech Connect

    Evgeny Epelbaum; Ulf-G. Meissner

    2005-02-01

    Recently, we have derived the leading and subleading isospin-breaking three-nucleon forces using the method of unitary transformation. In the present work we extend this analysis and consider the corresponding two-nucleon forces using the same approach. Certain contributions to the isospin-violating one- and two-pion exchange potential have already been discussed by various groups within the effective field theory framework. Our findings agree with the previously obtained results. In addition, we present the expressions for the subleading charge-symmetry-breaking two-pion exchange potential which were not considered before. These corrections turn out to be numerically important. Together with the three-nucleon force results presented in our previous work, the results of the present study specify completely isospin-violating nuclear force up to the order {Lambda}{sup 5}.

  13. Quark number fluctuations at finite temperature and finite chemical potential via the Dyson-Schwinger equation approach

    NASA Astrophysics Data System (ADS)

    Xin, Xian-yin; Qin, Si-xue; Liu, Yu-xin

    2014-10-01

    We investigate the quark number fluctuations up to the fourth order in the matter composed of two light flavor quarks with isospin symmetry and at finite temperature and finite chemical potential using the Dyson-Schwinger equation approach of QCD. In order to solve the quark gap equation, we approximate the dressed quark-gluon vertex with the bare one and adopt both the Maris-Tandy model and the infrared constant (Qin-Chang) model for the dressed gluon propagator. Our results indicate that the second, third, and fourth order fluctuations of net quark number all diverge at the critical endpoint (CEP). Around the CEP, the second order fluctuation possesses obvious pump while the third and fourth order ones exhibit distinct wiggles between positive and negative. For the Maris-Tandy model and the Qin-Chang model, we give the pseudocritical temperature at zero quark chemical potential as Tc=146 MeV and 150 MeV, and locate the CEP at (μEq,TE)=(120,124) MeV and (124,129) MeV, respectively. In addition, our results manifest that the fluctuations are insensitive to the details of the model, but the location of the CEP shifts to low chemical potential and high temperature as the confinement length scale increases.

  14. Isospin Splittings of Doubly Heavy Baryons

    SciTech Connect

    Brodsky, Stanley J.; Guo, Feng-Kun; Hanhart, Christoph; Meissner, Ulf-G.; /Julich, Forschungszentrum /JCHP, Julich /IAS, Julich /Bonn U., HISKP /Bonn U.

    2011-08-18

    The SELEX Collaboration has reported a very large isospin splitting of doubly charmed baryons. We show that this effect would imply that the doubly charmed baryons are very compact. One intriguing possibility is that such baryons have a linear geometry Q-q-Q where the light quark q oscillates between the two heavy quarks Q, analogous to a linear molecule such as carbon dioxide. However, using conventional arguments, the size of a heavy-light hadron is expected to be around 0.5 fm, much larger than the size needed to explain the observed large isospin splitting. Assuming the distance between two heavy quarks is much smaller than that between the light quark and a heavy one, the doubly heavy baryons are related to the heavy mesons via heavy quark-diquark symmetry. Based on this symmetry, we predict the isospin splittings for doubly heavy baryons including {Xi}{sub cc}, {Xi}{sub bb} and {Xi}{sub bc}. The prediction for the {Xi}{sub cc} is much smaller than the SELEX value. On the other hand, the {Xi}{sub bb} baryons are predicted to have an isospin splitting as large as (6.3 {+-} 1.7) MeV. An experimental study of doubly bottomed baryons is therefore very important to better understand the structure of baryons with heavy quarks.

  15. Chemical Potential of a Lennard Jones Fluid

    NASA Astrophysics Data System (ADS)

    Celebonovic, V.

    2010-12-01

    The aim of this paper is to present results of analytical calculation of chemical potential of a Lennard Jones (LJ) fluid performed in two ways: by using the thermodynamical formalism and the formalism of statistical mechanics. The integration range is divided into two regions. In the small distance region, which is r≤σ in the usual notation, the integration range had to be cut off in order to avoid the occurence of divergences. In the large distance region, the calculation is technically simpler. The calculation reported here will be useful in all kinds of studies concerning phase equilibrium in a LJ fluid. Interesting kinds of such systems are the giant planets and the icy satellites in various planetary systems, but also the (so far) hypothetical quark stars.

  16. Holographic phase transitions at finite chemical potential

    NASA Astrophysics Data System (ADS)

    Mateos, David; Matsuura, Shunji; Myers, Robert C.; Thomson, Rowan M.

    2007-11-01

    Recently, holographic techniques have been used to study the thermal properties of Script N = 2 super-Yang-Mills theory, with gauge group SU(Nc) and coupled to Nf << Nc flavours of fundamental matter, at large Nc and large 't Hooft coupling. Here we consider the phase diagram as a function of temperature and baryon chemical potential μb. For fixed μb < NcMq there is a line of first order thermal phase transitions separating a region with vanishing baryon density and one with nonzero density. For fixed μb>Nc Mq there is no phase transition as a function of the temperature and the baryon density is always nonzero. We also compare the present results for the grand canonical ensemble with those for canonical ensemble in which the baryon density is held fixed [1].

  17. Dynamical isospin effects in nucleon-induced reactions

    SciTech Connect

    Ou Li; Li Zhuxia; Wu Xizhen

    2008-10-15

    The isospin effects in proton-induced reactions on isotopes of {sup 112-132}Sn and the corresponding {beta}-stable isobars are studied by means of the improved quantum molecular dynamics model and some sensitive probes for the density dependence of the symmetry energy at subnormal densities are proposed. The beam energy range is chosen to be 100-300 MeV. Our study shows that the system size dependence of the reaction cross sections for p+{sup 112-132}Sn deviates from the Carlson's empirical expression obtained by fitting the reaction cross sections for proton on nuclei along the {beta}-stability line and sensitively depends on the stiffness of the symmetry energy. We also find that the angular distribution of elastic scattering for p+{sup 132}Sn at large impact parameters is very sensitive to the density dependence of the symmetry energy, which is uniquely due to the effect of the symmetry potential with no mixture of the effect from the isospin dependence of the nucleon-nucleon cross sections. The isospin effects in neutron-induced reactions are also studied and it is found that the effects are just opposite to that in proton-induced reactions. We find that the difference between the peaks of the angular distributions of elastic scattering for p+{sup 132}Sn and n+{sup 132}Sn at E{sub p,n}=100 MeV and b=7.5 fm is positive for soft symmetry energy U{sub sym}{sup sf} and negative for super-stiff symmetry energy U{sub sym}{sup nlin} and close to zero for linear density dependent symmetry energy U{sub sym}{sup lin}, which seems very useful for constraining the density dependence of the symmetry energy at subnormal densities.

  18. Light scalar susceptibilities and isospin breaking

    SciTech Connect

    Andres, R. Torres; Nicola, A. Gomez

    2010-12-28

    Making a thermal analysis in the context of NLO SU(3) Chiral Perturbation Theory we see that isospin breaking (IB) corrections (both electromagnetic and QCD ones) to quark condensates are of order O(e{sup 2}) and O({epsilon}), with {epsilon} the {pi}{sup 0}-{eta} mixing angle. However the combination {chi}{sub uu}-{chi}{sub ud} of flavour breaking susceptibilities, which vanishes in the isospin limit and can be identified essentially with the connected susceptibility, has an order O(1) contribution enhanced with T because of the {pi}{sup 0}-{eta}) mixing. Finally we present a thermal sum rule that relates quark condensate ratios and the light scalar susceptibility without IB, {chi}(T)-{chi}(0).

  19. Isospin purity in the A=42 isobars

    SciTech Connect

    Orce, J.N.; McKay, C.J.; Choudry, S.N.; Lesher, S.L.; Mynk, M.; Bandyopadhyay, D.; Yates, S.W.; McEllistrem, M.T.; Petkov, P.

    2004-09-13

    The lifetime of the first 2{sub T=1}{sup +} state in 42Sc has been measured as 74(16) fs. This result gives a value for the isoscalar matrix element of M0=6.63(76). From the mirror nuclei, 42Ca and 42Ti, the isoscalar matrix element is given as 7.15(48) W.u., confirming isospin purity in the A=42 isobars.

  20. Variation after Spin-Isospin Projection in the Skyrme Model

    NASA Astrophysics Data System (ADS)

    Shiino, E.; Hosaka, A.; Toki, H.

    1987-07-01

    We calculate nucleon, delta and higher spin-isospin baryons by making variation of the hedgehog function after the spin-isospin projection. The nucleon and delta masses are lowered only a small amount as compared to the case of variation before spin-isospin projection. The axial coupling g_{A} of the nucleon is, however, changed from 1.33 to 1.20.

  1. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Levin, Eugene

    1993-01-01

    A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

  2. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1990-01-01

    The objective was to obtain accurate potential energy surfaces (PES's) for a number of reactions which are important in the H/N/O combustion process. The interest in this is centered around the design of the SCRAM jet engine for the National Aerospace Plane (NASP), which was envisioned as an air-breathing hydrogen-burning vehicle capable of reaching velocities as large as Mach 25. Preliminary studies indicated that the supersonic flow in the combustor region of the scram jet engine required accurate reaction rate data for reactions in the H/N/O system, some of which was not readily available from experiment. The most important class of combustion reactions from the standpoint of the NASP project are radical recombinaton reactions, since these reactions result in most of the heat release in the combustion process. Theoretical characterizations of the potential energy surfaces for these reactions are presented and discussed.

  3. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    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.

  4. EVALUATION OF TRICLOSAN AS A POTENTIAL ENDOCRINE DISRUPTING CHEMICAL

    EPA Science Inventory

    Triclosan is an industrial antibacterial agent commonly used in soaps, toothpaste and cleaners. The present investigation was designed to examine the endocrine modulating potential of Triclosan because its chemical structure closely resembles known non-steroidial estrogens (e.g. ...

  5. Dependence of fusion on isospin dynamics

    NASA Astrophysics Data System (ADS)

    Godbey, K.; Umar, A. S.; Simenel, C.

    2017-01-01

    We introduce a new microscopic approach to calculate the dependence of fusion barriers and cross sections on isospin dynamics. The method is based on the time-dependent Hartree-Fock theory and the isoscalar and isovector properties of the energy density functional (EDF). The contribution to the fusion barriers originating from the isoscalar and isovector parts of the EDF is calculated. It is shown that, for nonsymmetric systems, the isovector dynamics influence the subbarrier fusion cross sections. For most systems this results in an enhancement of the subbarrier cross sections, while for others we observe differing degrees of hindrance. We use this approach to provide an explanation of recently measured fusion cross sections which show a enhancement at low Ec .m . energies for the system 40Ca+132Sn as compared with the more neutron-rich system 48Ca+132Sn and discuss the dependence of subbarrier fusion cross sections on transfer.

  6. Charmed mesons at finite temperature and chemical potential

    NASA Astrophysics Data System (ADS)

    Serna, Fernando E.; Krein, Gastão

    2017-03-01

    We compute the masses of the pseudoscalar mesons π+, K0 and D+ at finite temperature and baryon chemical potential. The computations are based on a symmetry-preserving Dyson-Schwinger equation treatment of a vector-vector four quark contact interaction. The results found for the temperature dependence of the meson masses are in qualitative agreement with lattice QCD data and QCD sum rules calculations. The chemical potential dependence of the masses provide a novel prediction of the present computation.

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

    PubMed

    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.

  8. Valley-isospin dependence of the quantum Hall effect in a graphene p-n junction

    NASA Astrophysics Data System (ADS)

    Tworzydło, J.; Snyman, I.; Akhmerov, A. R.; Beenakker, C. W. J.

    2007-07-01

    We calculate the conductance G of a bipolar junction in a graphene nanoribbon, in the high-magnetic-field regime where the Hall conductance in the p -doped and n -doped regions is 2e2/h . In the absence of intervalley scattering, the result G=(e2/h)(1-cosΦ) depends only on the angle Φ between the valley isospins ( =Bloch vectors representing the spinor of the valley polarization) at the two opposite edges. This plateau in the conductance versus Fermi energy is insensitive to electrostatic disorder, while it is destabilized by the dispersionless edge state which may exist at a zigzag boundary. A strain-induced vector potential shifts the conductance plateau up or down by rotating the valley isospin.

  9. Perturbative thermodynamics at nonzero isospin density for cold QCD

    NASA Astrophysics Data System (ADS)

    Graf, Thorben; Schaffner-Bielich, Juergen; Fraga, Eduardo S.

    2016-04-01

    We use next-to-leading order in perturbation theory to investigate the effects of a finite isospin density on the thermodynamics of cold strongly interacting matter. Our results include nonzero quark masses and are compared to lattice data.

  10. Shell Model Depiction of Isospin Mixing in sd Shell

    SciTech Connect

    Lam, Yi Hua; Smirnova, Nadya A.; Caurier, Etienne

    2011-11-30

    We constructed a new empirical isospin-symmetry breaking (ISB) Hamiltonian in the sd(1s{sub 1/2}, 0d{sub 5/2} and 0d{sub 3/2}) shell-model space. In this contribution, we present its application to two important case studies: (i){beta}-delayed proton emission from {sup 22}Al and (ii) isospin-mixing correction to superallowed 0{sup +}{yields}0{sup +}{beta}-decay ft-values.

  11. In vitro screening for potential chemical inhibitors of ...

    EPA Pesticide Factsheets

    Control of thyroid hormone (TH) signaling in vertebrates is dependent upon multiple key events including iodide uptake, hormone synthesis, metabolism and elimination, to maintain proper homeostasis of the hormones. Deiodinase enzymes interconvert THs between less active and more active forms via release of iodide from the substrate hormones. The activity of deiodinases has been identified as an important endpoint to include in the context of screening chemicals for thyroid hormone disruption. To address the lack of data regarding the potential for chemicals to inhibit these enzymes a research effort was initially focused on human deiodinase type 1 (D1). We utilized an adenovirus expression system for production of D1 enzyme, established robust assay parameters for non-radioactive determination of iodide release by the Sandell-Kolthoff method, and employed a 96-well plate format for screening chemical libraries. An initial set of 19 chemicals was used to establish the assay. Included in this set was the known D1 inhibitor 6-propylthiouracil (used as a positive control). Over 1800 unique chemicals primarily from the EPA’s ToxCast phase 1_v2, phase 2, and e1K chemical libraries were tested in the screening assay. Chemicals were initially screened at a single high concentration of 200 µM to identify potential D1 inhibitors. The majority of the chemicals did not inhibit D1 activity in this initial screen as defined as a response of less than 20% inhibition c

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

    PubMed

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

    2015-10-21

    We extend the definition of the electronic chemical potential (μe) and chemical hardness (ηe) 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, μe. 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.

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

    SciTech Connect

    Franco-Pérez, Marco E-mail: jlgm@xanum.uam.mx; Gázquez, José L. E-mail: jlgm@xanum.uam.mx; Ayers, Paul W.; Vela, Alberto

    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.

  14. Potential Impacts of Spilled Hydraulic Fracturing Fluid Chemicals on Water Resources: Types, Volumes, and Physical-chemical Properties of Chemicals

    NASA Astrophysics Data System (ADS)

    Knightes, C. D.; Daiss, R.; Williams, L.; Singer, A.

    2015-12-01

    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 fluid, proppant, and additives. Additives, comprised of one or more chemicals, are serve a specific engineering purpose (e.g., friction reducer, scale inhibitor, biocide). As part of the USEPA's Draft Assessment of the Potential Impacts of Hydraulic Fracturing for Oil and Gas on Drinking Water Resources, we investigated the different types, volumes injected, and physical-chemical properties of HF fluid chemicals. The USEPA identified 1,076 chemicals used in HF fluids, based on 10 sources covering chemical use from 2005 to 2013. These chemicals fall into different classes: acids, alcohols, aromatic hydrocarbons, bases, hydrocarbon mixtures, polysaccharides, and surfactants. The physical-chemical properties of these chemicals vary, which affects their movement through the environment if spilled. Properties range from fully miscible to insoluble, from highly hydrophobic to highly hydrophilic. Most of these chemicals are not volatile. HF fluid composition varies from site to site depending on a range of factors. No single chemical or set of chemicals are used at every site. A median of 14 chemicals are used per well, with a range of four to 28 (5th and 95th percentiles). Methanol was the chemical most commonly reported in FracFocus 1.0 (72% of disclosures), and hydrotreated light petroleum distillates and hydrochloric acid were both reported in over half the disclosures. Operators store chemicals on-site, often in multiple containers (typically in 760 to 1,500 L totes). We estimated that the total volume of all chemicals used per well ranges from approximately 10,000 to 110,000 L. The views expressed here are those of the authors and do not necessarily represent the views or policies of the USEPA.

  15. Unusual Isospin-Breaking and Isospin-Mixing Effects in the A=35 Mirror Nuclei

    NASA Astrophysics Data System (ADS)

    Ekman, J.; Rudolph, D.; Fahlander, C.; Zuker, A. P.; Bentley, M. A.; Lenzi, S. M.; Andreoiu, C.; Axiotis, M.; de Angelis, G.; Farnea, E.; Gadea, A.; Kröll, Th.; Mărginean, N.; Martinez, T.; Mineva, M. N.; Rossi-Alvarez, C.; Ur, C. A.

    2004-04-01

    Excited states have been studied in 35Ar following the 16O(24Mg,1α1n)35Ar fusion-evaporation reaction at 60MeV using the Ge-detector array GASP. A comparison with the mirror nucleus 35Cl shows two remarkable features: (i)A surprisingly large energy difference for the 13/2- states, in which the hitherto overlooked electromagnetic spin-orbit term is shown to play a major role, and (ii)a very different decay pattern for the 7/2- states, which provides direct evidence of isospin mixing.

  16. Unusual isospin-breaking and isospin-mixing effects in the A=35 mirror nuclei.

    PubMed

    Ekman, J; Rudolph, D; Fahlander, C; Zuker, A P; Bentley, M A; Lenzi, S M; Andreoiu, C; Axiotis, M; de Angelis, G; Farnea, E; Gadea, A; Kröll, Th; Mărginean, N; Martinez, T; Mineva, M N; Rossi-Alvarez, C; Ur, C A

    2004-04-02

    Excited states have been studied in 35Ar following the 16O(24Mg,1alpha1n)35Ar fusion-evaporation reaction at 60 MeV using the Ge-detector array GASP. A comparison with the mirror nucleus 35Cl shows two remarkable features: (i) A surprisingly large energy difference for the 13/2(-) states, in which the hitherto overlooked electromagnetic spin-orbit term is shown to play a major role, and (ii) a very different decay pattern for the 7/2(-) states, which provides direct evidence of isospin mixing.

  17. Chemical potential effects on neutrino diffusion in supernovae

    NASA Technical Reports Server (NTRS)

    Mazurek, T. J.

    1975-01-01

    The validity of imposing a zero chemical potential for neutrinos in hydrodynamic calculations of collapsing supernovae is investigated in the diffusion approximation of neutrino transport. A coupled system of equations is solved for neutrino and energy diffusion fluxes as well as lepton diffusion in a collapsing supernovae ambient medium, and the results indicate a substantial growth in the neutrino chemical potential for densities greater than 10 to the 12th power gm/cu cm. The rate of energy transport is shown to be significantly affected by increases in Fermi integrals and chemical-potential gradients accompanied by decreases in temperature, and the extent of neutrino particle/antiparticle reactions is found also to affect energy diffusion rates. It is concluded that the photon-like behavior usually assumed for neutrinos may be incorrect and that an extension of the Sn transport approximation to include lepton characteristics is necessary for a definitive answer to the question of neutrino transport in supernovae.

  18. Catalysis of dynamical chiral symmetry breaking by chiral chemical potential

    NASA Astrophysics Data System (ADS)

    Braguta, V. V.; Kotov, A. Yu.

    2016-05-01

    In this paper, we study the properties of media with chiral imbalance parametrized by chiral chemical potential. It is shown that depending on the strength of interaction between constituents in the media the chiral chemical potential either creates or enhances dynamical chiral symmetry breaking. Thus, the chiral chemical potential plays the role of the catalyst of dynamical chiral symmetry breaking. Physically, this effect results from the appearance of the Fermi surface and additional fermion states on this surface, which take part in dynamical chiral symmetry breaking. An interesting conclusion which can be drawn is that at sufficiently small temperature chiral plasma is unstable with respect to condensation of Cooper pairs and dynamical chiral symmetry breaking even for vanishingly small interactions between constituents.

  19. Isospin asymmetry dependence of the α spectroscopic factor for heavy nuclei

    NASA Astrophysics Data System (ADS)

    Seif, W. M.; Shalaby, M.; Alrakshy, M. F.

    2011-12-01

    Both the valence nucleons (holes) and the isospin asymmetry dependencies of the preformation probability of an α-cluster inside parents radioactive nuclei are investigated. The calculations are employed in the framework of the density-dependent cluster model of an α-decay process for the even-even spherical parents nuclei with protons number around the closed shell Z0 = 82 and neutrons number around the closed shells Z0 = 82 and Z0 = 126. The microscopic α-daughter nuclear interaction potential is calculated in the framework of the Hamiltonian energy density approach based on the SLy4 Skyrme-like effective interaction. Also, the calculations based on the realistic effective M3Y-Paris nucleon-nucleon force have been used to confirm the results. The calculations then proceed to find the assault frequency and the α penetration probability within the WKB approximation. The half-lives of the different mentioned α decays are then determined and have been used in turn to find the α spectroscopic factor. We found that the spectroscopic factor increases with increasing the isospin asymmetry of the parent nuclei if they have valence protons and neutrons. When the parent nuclei have neutron or proton holes in addition to the valence protons or neutrons, then the spectroscopic factor is found to decrease with increasing isospin asymmetry. The obtained results show also that the deduced spectroscopic factors follow individual linear behaviors as a function of the multiplication of the valence proton (Np) and neutron (Nn) numbers. These linear dependencies are correlated with the closed shells core (Z0,N0). The same individual linear behaviors are obtained as a function of the multiplication of NpNn and the isospin asymmetry parameter, NpNnI. Moreover, the whole deduced spectroscopic factors are found to exhibit a nearly general linear trend with the function NpNn/(Z0+N0).

  20. Isospin and particle representations for quasi-bound state of kaonic clusters

    NASA Astrophysics Data System (ADS)

    Filikhin, Igor; Kezerashvili, Roman; Vlahovic, Branislav

    2017-01-01

    In the framework of the method of the Faddeev equations in configuration space, the NNK (I = 0) (and KK) kaonic cluster system including two identical particles is considered. We use the formalism of isospin and particle representations to describe the systems. The treatment of I = 1 and I = 0 isospin KN channels is discussed. The presence of the Coulomb force in ppK- channel violates the isospin symmetry of the NNK (I = 0) system. According to the particle representation, NNK is a two-level system of coupled ppK- and ppnl channels with and without the Coulomb energy, respectively. The results of calculations for the bound states with the phenomenological and chiral motivated KN potentials are given for different representations. In particular, new single channel calculations for the ppK- (and K-K- p) cluster are presented. It is shown that the exchange of identical particles plays an important role in the formation of a bound state of the systems. The relation of the exchange and the three-body mass rearrangement effects is discussed. This work is supported by the National Science Foundation grant Supplement to the NSF grant HRD-1345219 and NASA (NNX09AV07A).

  1. Chemical potential calculations in dense liquids using metadynamics

    NASA Astrophysics Data System (ADS)

    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.

  2. Responses of quark condensates to the chemical potential

    NASA Astrophysics Data System (ADS)

    Miyamura, O.; Choe, S.; Liu, Y.; Takaishi, T.; Nakamura, A.

    2002-10-01

    The responses of quark condensates to the chemical potential, as a function of temperature T and chemical potential μ, are calculated within the Nambu-Jona-Lasinio (NJL) model. We compare our results with those from the recent lattice QCD simulations [QCD-TARO Collaboration, S. Choe et al., Nucl. Phys. B (Proc. Suppl.) 106, 462 (2002)]. The NJL model and lattice calculations show qualitatively similar behavior, and they will be complimentary ways to study hadrons at finite density. The behavior above Tc requires more elaborated analyses.

  3. Phase of the fermion determinant at nonzero chemical potential.

    PubMed

    Splittorff, K; Verbaarschot, J J M

    2007-01-19

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

  4. Isospin of topological defects in Dirac systems

    NASA Astrophysics Data System (ADS)

    Herbut, Igor F.

    2012-02-01

    We study the Dirac quasiparticles in d-dimensional lattice systems of electrons in the presence of domain walls (d=1), vortices (d=2), or hedgehogs (d=3) of superconducting and/or insulating, order parameters, which appear as mass terms in the Dirac equation. Such topological defects have been known to carry nontrivial quantum numbers, such as charge and spin. Here we discuss their additional internal degree of freedom: irrespective of the dimensionality of space and the nature of orders that support the defect, an extra mass order parameter is found to emerge in their core. Six linearly independent local orders, which close two mutually commuting three-dimensional Clifford algebras, are proven to be in general possible. We show how the particle-hole symmetry restricts the defects to always carry the quantum numbers of a single effective isospin 1/2, quite independently of the values of their electric charge or true spin. Examples of this new degree of freedom in graphene and on surfaces of topological insulators are discussed.

  5. Modulation of mechanical resonance by chemical potential oscillation in graphene

    NASA Astrophysics Data System (ADS)

    Chen, Changyao; Deshpande, Vikram V.; Koshino, Mikito; Lee, Sunwoo; Gondarenko, Alexander; MacDonald, Allan H.; Kim, Philip; Hone, James

    2016-03-01

    The classical picture of the force on a capacitor assumes a large density of electronic states, such that the electrochemical potential of charges added to the capacitor is given by the external electrostatic potential and the capacitance is determined purely by geometry. Here we consider capacitively driven motion of a nano-mechanical resonator with a low density of states, in which these assumptions can break down. We find three leading-order corrections to the classical picture: the first of which is a modulation in the static force due to variation in the internal chemical potential; the second and third are changes in the static force and dynamic spring constant due to the rate of change of chemical potential, expressed as the quantum (density of states) capacitance. As a demonstration, we study capacitively driven graphene mechanical resonators, where the chemical potential is modulated independently of the gate voltage using an applied magnetic field to manipulate the energy of electrons residing in discrete Landau levels. In these devices, we observe large periodic frequency shifts consistent with the three corrections to the classical picture. In devices with extremely low strain and disorder, the first correction term dominates and the resonant frequency closely follows the chemical potential. The theoretical model fits the data with only one adjustable parameter representing disorder-broadening of the Landau levels. The underlying electromechanical coupling mechanism is not limited by the particular choice of material, geometry, or mechanism for variation in the chemical potential, and can thus be extended to other low-dimensional systems.

  6. Scenario projections for future market potentials of biobased bulk chemicals.

    PubMed

    Dornburg, Veronika; Hermann, Barbara G; Patel, Martin K

    2008-04-01

    Three scenario projections for future market potentials of biobased bulk chemicals produced by means of white biotechnology are developed for Europe (EU-25) until the year 2050, and potential nonrenewable energy savings, greenhouse gas emission reduction, and land use consequences are analyzed. These scenarios assume benign, moderate, and disadvantageous conditions for biobased chemicals. The scenario analysis yields a broad range of values for the possible market development of white biotechnology chemicals, that is, resulting in a share of white biotechnology chemicals relative to all organic chemicals of about 7 (or 5 million tonnes), 17.5 (or 26 million tonnes), or 38% (or 113 million tonnes) in 2050. We conclude that under favorable conditions, white biotechnology enables substantial savings of nonrenewable energy use (NREU) and greenhouse gas (GHG) emissions compared to the energy use of the future production of all organic chemicals from fossil resources. Savings of NREU reach up to 17% for starch crops and up to 31% for lignocellulosic feedstock by 2050, and saving percentages for GHG emissions are in a similar range. Parallel to these environmental benefits, economic advantages of up to 75 billion Euro production cost savings arise.

  7. Toxicological procedures for assessing the carcinogenic potential of agricultural chemicals.

    PubMed

    Krewski, D; Clayson, D; Collins, B; Munro, I C

    1982-01-01

    Pesticides and other agricultural chemicals are now widely used throughout the world as a means of improving crop yields in order to meet the increasing demands being placed upon the global food supply. In Canada, the use of such chemicals is controlled through government regulations established jointly by the Department of Agriculture and the Department of National Health & Welfare. Such regulations require a detailed evaluation of the toxicological characteristics of the chemical prior to its being cleared for use. In this paper, procedures for assessing the carcinogenic potential of agricultural and other chemicals are discussed. Consideration is given to both the classical long-term in vivo carcinogen bioassay in rodent or other species and the more recently developed short-term in vitro tests based on genetic alterations in bacterial and other test systems.

  8. Response of quark condensate to the chemical potential

    SciTech Connect

    Jiang Yu; Zhang Yanbin; Sun Weimin; Zong Hongshi

    2008-07-01

    In this paper we propose a new method for calculating the response of the quark condensate to the chemical potential. Based on the method of calculating the dressed-quark propagator at finite chemical potential in the framework of the rainbow-ladder approximation of the Dyson-Schwinger approach proposed in [H. S. Zong, L. Chang, F. Y. Hou, W. M. Sun, and Y. X. Liu, Phys. Rev. C 71, 015205 (2005).] and adopting the meromorphic form of the quark propagator given in [R. Alkofer, W. Detmold, C. S. Fischer, and P. Maris, Phys. Rev. D 70, 014014 (2004).][M. S. Bhagwat, M. A. Pichowsky, and P. C. Tandy, Phys. Rev. D 67, 054019 (2003).], the quark condensate at finite chemical potential [{mu}] is calculated analytically. The obtained expression for [{mu}] is real, which is different from the results in the previous literature. In addition, it is found that when the chemical potential {mu} is less than a critical one [{mu}] is kept unchanged from its vacuum value. A comparison is made between this behavior of the quark condensate and those reported in the previous literatures.

  9. Chemical potential and dimensions of chain molecules in athermal environments

    NASA Astrophysics Data System (ADS)

    Escobedo, Fernando A.

    A recently developed method for the simulation of chemical potentials of chain molecules (EVALENCH) is applied here to obtain the chemical potential, the mean square end-to-end distance (R2n) and the mean square radius of gyration (R2g) of dilute chains in different athermal media. The environments considered in this work are a frozen network structure, a deformable network matrix and a monomeric solvent at various densities. The properties of all chain lengths smaller than a preset maximum are calculated in a single simulation. A novel method is also presented for locating and computing the fraction of sampling space available to append one segment of an existing chain. This method enhances the range of densities where simulations of chemical potential are feasible. Simulated chemical potentials are compared with the predictions of two theories; good agreement is found in both cases. We find that R2n and R2g are reduced as the density of the medium is increased (network or solvent), while they are increased when the network is frozen and as the monomeric solvent size is made larger than that of the chain sites. At the conditions studied here, no direct evidence of chain collapse is observed.

  10. Response of quark condensate to the chemical potential

    NASA Astrophysics Data System (ADS)

    Jiang, Yu; Zhang, Yan-Bin; Sun, Wei-Min; Zong, Hong-Shi

    2008-07-01

    In this paper we propose a new method for calculating the response of the quark condensate to the chemical potential. Based on the method of calculating the dressed-quark propagator at finite chemical potential in the framework of the rainbow-ladder approximation of the Dyson-Schwinger approach proposed in [H. S. Zong, L. Chang, F. Y. Hou, W. M. Sun, and Y. X. Liu, Phys. Rev. C 71, 015205 (2005).PRVCAN0556-281310.1103/PhysRevC.71.015205] and adopting the meromorphic form of the quark propagator given in [R. Alkofer, W. Detmold, C. S. Fischer, and P. Maris, Phys. Rev. D 70, 014014 (2004).PRVDAQ0556-282110.1103/PhysRevD.70.014014][M. S. Bhagwat, M. A. Pichowsky, and P. C. Tandy, Phys. Rev. D 67, 054019 (2003).PRVDAQ0556-282110.1103/PhysRevD.67.054019], the quark condensate at finite chemical potential ⟨ qmacr q⟩[μ] is calculated analytically. The obtained expression for ⟨ qmacr q⟩[μ] is real, which is different from the results in the previous literature. In addition, it is found that when the chemical potential μ is less than a critical one ⟨ qmacr q⟩[μ] is kept unchanged from its vacuum value. A comparison is made between this behavior of the quark condensate and those reported in the previous literatures.

  11. Synthetic Chemicals with Potential for Natural Attenuation (Postprint)

    DTIC Science & Technology

    2012-07-01

    1273. Synthetic Chemicals with Potential for Natural Attenuation (_ Suflita, J. M. and G. T. Townsend. 1995. "The microbial ecology and physiology...of the microbial community. Therefore, the process can be self- sustaining and is limited only by the presence of electron acceptors or inorganic...Hydrocarbons Figure 1. Contaminant-microbe interactions . When microorganisms encounter organic contaminants, several responses are possible. Both

  12. A multivariate chemical map of industrial chemicals--assessment of various protocols for identification of chemicals of potential concern.

    PubMed

    Stenberg, Mia; Linusson, Anna; Tysklind, Mats; Andersson, Patrik L

    2009-08-01

    In present study the Industrial chemical map was created, and investigated. Molecular descriptors were calculated for 56072 organic substances from the European inventory of existing commercial chemical substances (EINECS). The resulting multivariate dataset was subjected to principal component analysis (PCA), giving five principal components, mainly reflecting size, hydrophobicity, flexibility, halogenation and electronical properties. It is these five PCs that form the basis of the map of organic, industrial chemicals, the Industrial chemical map. The similarities and diversity in chemical characteristics of the substances in relation to their persistence (P), bioaccumulation (B) and long-range transport potential were then examined, by superimposing five sets of entries obtained from other relevant databases onto the Industrial chemical map. These sets displayed very similar diversity patterns in the map, although with a spread in all five PC vectors. Substances listed by the United Nations Environment Program as persistent organic pollutants (UNEP POPs) were on the other hand clearly grouped with respect to each of the five PCs. Illustrating similarities and differences in chemical properties are one of the strengths of the multivariate data analysis method, and to be able to make predictions of, and investigate new chemicals. Further, the results demonstrate that non-testing methods as read-across, based on molecular similarities, can reduce the requirements to test industrial chemicals, provided that they are applied carefully, in combination with sound chemical knowledge.

  13. Isospin symmetry breaking in the chiral quark model

    NASA Astrophysics Data System (ADS)

    Song, Huiying; Zhang, Xinyu; Ma, Bo-Qiang

    2010-12-01

    We discuss the isospin symmetry breaking (ISB) of the valence- and sea-quark distributions between the proton and the neutron in the framework of the chiral quark model. We assume that isospin symmetry breaking is the result of mass differences between isospin multiplets and then analyze the effects of isospin symmetry breaking on the Gottfried sum rule and the NuTeV anomaly. We show that, although both flavor asymmetry in the nucleon sea and the ISB between the proton and the neutron can lead to the violation of the Gottfried sum rule, the main contribution is from the flavor asymmetry in the framework of the chiral quark model. We also find that the correction to the NuTeV anomaly is in an opposite direction, so the NuTeV anomaly cannot be removed by isospin symmetry breaking in the chiral quark model. It is remarkable that our results of ISB for both valence- and sea-quark distributions are consistent with the Martin-Roberts-Stirling-Thorne parametrization of quark distributions.

  14. Potential Health Effects Associated with Dermal Exposure to Occupational Chemicals

    PubMed Central

    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. PMID:25574139

  15. Molecular dynamics simulations of solutions at constant chemical potential

    NASA Astrophysics Data System (ADS)

    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.

  16. Conservation of Isospin in Neutron-rich Fission Fragments

    SciTech Connect

    Jain, A.K.; Choudhury, D.; Maheshwari, B.

    2014-06-15

    On the occasion of the 75{sup th} anniversary of the fission phenomenon, we present a surprisingly simple result which highlights the important role of isospin and its conservation in neutron rich fission fragments. We have analysed the fission fragment mass distribution from two recent heavyion reactions {sup 238}U({sup 18}O,f) and {sup 208}Pb({sup 18}O,f) as well as a thermal neutron fission reaction {sup 245}Cm(n{sup th},f). We find that the conservation of the total isospin explains the overall trend in the observed relative yields of fragment masses in each fission pair partition. The isospin values involved are very large making the effect dramatic. The findings open the way for more precise calculations of fission fragment distributions in heavy nuclei and may have far reaching consequences for the drip line nuclei, HI fusion reactions, and calculation of decay heat in the fission phenomenon.

  17. Estimates of isospin breaking contributions to baryon masses

    SciTech Connect

    Ha, Phuoc

    2007-10-01

    We estimate the isospin breaking contributions to the baryon masses which we analyzed recently using a loop expansion in the heavy-baryon chiral effective field theory. To one loop, the isospin breaking corrections come from the effects of the d, u quark mass difference, the Coulomb and magnetic moment interactions, and effective point interactions attributable to color-magnetic effects. The addition of the first meson loop corrections introduces new structure. We estimate the resulting low-energy, long-range contributions to the mass splittings by regularizing the loop integrals using connections to dynamical models for finite-size baryons. We find that the resulting contributions to the isospin breaking corrections are of the right general size, have the correct sign pattern, and agree with the experimental values within the margin of error.

  18. Chemical potential in the first law for holographic entanglement entropy

    NASA Astrophysics Data System (ADS)

    Kastor, David; Ray, Sourya; Traschen, Jennie

    2014-11-01

    Entanglement entropy in conformal field theories is known to satisfy a first law. For spherical entangling surfaces, this has been shown to follow via the AdS/CFT correspondence and the holographic prescription for entanglement entropy from the bulk first law for Killing horizons. The bulk first law can be extended to include variations in the cosmological constant Λ, which we established in earlier work. Here we show that this implies an extension of the boundary first law to include varying the number of degrees of freedom of the boundary CFT. The thermodynamic potential conjugate to Λ in the bulk is called the thermodynamic volume and has a simple geometric formula. In the boundary first law it plays the role of a chemical potential. For the bulk minimal surface Σ corresponding to a boundary sphere, the thermodynamic volume is found to be proportional to the area of Σ, in agreement with the variation of the known result for entanglement entropy of spheres. The dependence of the CFT chemical potential on the entanglement entropy and number of degrees of freedom is similar to how the thermodynamic chemical potential of an ideal gas depends on entropy and particle number.

  19. Microscopy of chemical-potential variations on an atomic scale

    NASA Astrophysics Data System (ADS)

    Williams, C. C.; Wickramasinghe, H. K.

    1990-03-01

    THE invention of the scanning tunnelling microscope1 (STM) has stimulated the development of several new forms of probe microscopy2-10. Here we demonstrate the use of a microscope that is capable of measuring chemical-potential variations on an atomic scale-the scanning chemical potential microscope (SCPM). The system is based on a recently developed tunnelling thermometer11, which allows the spatial mapping, on an atomic scale, of thermoelectric potential variations resulting from absorption of light, by scanning a conducting tip within tunnelling range of a conducting (or semiconducting) sample. In the SCPM, we replace the optical pump with an electrical sample heater, to generate a temperature gradient between the sample and the tunnel-current-measuring device. We measure the spatial variations in the thermoelectric voltage across the tip-sample system as the tip is scanned across the sample surface with no external bias. This signal can be shown to be equal to the product of the local gradient of chemical potential with respect to temperature and the temperature differential normal to the surface being imaged. The images obtained in this way show features that are not present in the conventional STM images.

  20. POTLIB 2001: A potential energy surface library for chemical systems

    NASA Astrophysics Data System (ADS)

    Duchovic, Ronald J.; Volobuev, Yuri L.; Lynch, Gillian C.; Truhlar, Donald G.; Allison, Thomas C.; Wagner, Albert F.; Garrett, Bruce C.; Corchado, Jose C.

    2002-04-01

    POTLIB 2001 is a computer program library of global chemical potential energy surface (PES) functions (91 functions in version 1.0) along with test data, a suite of utility programs, and a convenient user interface. The PES programs are written in ANSI standard FORTRAN77 and can be used to determine the Born-Oppenheimer potential energy of chemical systems as a function of the internal coordinates. The accompanying test data allow users to verify local implementations of this library. Finally, the utility programs permit use of this library in conjunction with a variety of chemical dynamics and chemical kinetics computer codes. Interface routines are provided for the POLYRATE and ABCRATE program packages of Truhlar and co-workers, the VENUS96 program package of Hase and co-workers, and the VARIFLEX program package of Klippenstein and co-workers; the routines in this library can also be used in conjunction with the DYNASOL program package of Zhang and co-workers. This article describes the library and the utility programs and outlines the systematic conventions used for interfaces in the computer programs contained in the library. Adherence to these conventions will allow future PESs to be compatible with this library.

  1. Relativistic second-order dissipative hydrodynamics at finite chemical potential

    NASA Astrophysics Data System (ADS)

    Jaiswal, Amaresh; Friman, Bengt; Redlich, Krzysztof

    2015-12-01

    Starting from the Boltzmann equation in the relaxation time approximation and employing a Chapman-Enskog like expansion for the distribution function close to equilibrium, we derive second-order evolution equations for the shear stress tensor and the dissipative charge current for a system of massless quarks and gluons. The transport coefficients are obtained exactly using quantum statistics for the phase space distribution functions at non-zero chemical potential. We show that, within the relaxation time approximation, the second-order evolution equations for the shear stress tensor and the dissipative charge current can be decoupled. We find that, for large values of the ratio of chemical potential to temperature, the charge conductivity is small compared to the coefficient of shear viscosity. Moreover, we show that in the relaxation-time approximation, the limiting behaviour of the ratio of heat conductivity to shear viscosity is qualitatively similar to that obtained for a strongly coupled conformal plasma.

  2. QCD phase diagram with a chiral chemical potential

    NASA Astrophysics Data System (ADS)

    Lu, Ya; Cui, Zhu-Fang; Pan, Zan; Chang, Chao-Hsi; Zong, Hong-Shi

    2016-04-01

    The effect of chirality imbalance on the QCD phase diagram is studied within the two flavors Nambu-Jona-Lasinio model. We focus especially on the issues related to how the chiral chemical potential (μ5 ) affects the phase diagram, and find the "chiral catalysis" as well as "inverse chiral catalysis" effects, which are analogous to the magnetic catalysis and inverse magnetic catalysis effects. Furthermore, our results are different from the existing chiral model calculations, namely, there is no CEP5 on the T -μ5 plane, since the whole phase transition is a crossover. In addition, with the introduction of the chiral chemical potential, various QCD susceptibilities and the corresponding critical exponents are also studied.

  3. Shielding, the bulk chemical potential, and cohesion in alloys

    NASA Technical Reports Server (NTRS)

    Stern, E. A.

    1976-01-01

    It is shown that the bulk chemical potential in alloys is intimately related to the spatial dependence of the shielding cloud that results when the electronic charge rearranges itself as one atom type is replaced by another at a given site. Such a relationship fixes the relative energy scale between the alloy and its pure constituents, important in determining the stability of alloys. A correct treatment of shielding is thus essential to quantitative calculations of alloy stability. A model calculation of the bulk chemical potential and cohesion of alloys in the tight-binding approximation is presented as a numerical example. In the course of this investigation a general invariant of an integral over the shielding cloud is derived.

  4. Mapping the chemical potential landscape of a triple quantum dot

    NASA Astrophysics Data System (ADS)

    Broome, M. A.; Gorman, S. K.; Keizer, J. G.; Watson, T. F.; Hile, S. J.; Baker, W. J.; Simmons, M. Y.

    2016-08-01

    We investigate the nonequilibrium charge dynamics of a triple quantum dot and demonstrate how electron transport through these systems can give rise to nontrivial tunneling paths. Using a real-time charge sensing method, we establish tunneling pathways taken by particular electrons under well-defined electrostatic configurations. We show how these measurements map to the chemical potentials for different charge states across the system. We use a modified Hubbard Hamiltonian to describes the system dynamics and show is reproduces all experimental observations.

  5. Aspects of holographic entanglement at finite temperature and chemical potential

    NASA Astrophysics Data System (ADS)

    Kundu, Sandipan; Pedraza, Juan F.

    2016-08-01

    We investigate the behavior of entanglement entropy at finite temperature and chemical potential for strongly coupled large-N gauge theories in d-dimensions ( d ≥ 3) that are dual to Anti-de Sitter-Reissner-Nordstrom geometries in ( d + 1)-dimensions, in the context of gauge-gravity duality. We develop systematic expansions based on the Ryu-Takayanagi prescription that enable us to derive analytic expressions for entanglement entropy and mutual information in different regimes of interest. Consequently, we identify the specific regions of the bulk geometry that contribute most significantly to the entanglement entropy of the boundary theory at different limits. We define a scale, dubbed as the effective temperature, which determines the behavior of entanglement in different regimes. At high effective temperature, entanglement entropy is dominated by the thermodynamic entropy, however, mutual information subtracts out this contribution and measures the actual quantum entanglement. Finally, we study the entanglement/disentanglement transition of mutual information in the presence of chemical potential which shows that the quantum entanglement between two sub-regions decreases with the increase of chemical potential.

  6. Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.

    PubMed

    Yildiz, Dilan; Bozkaya, Uğur

    2016-01-30

    The extended Koopmans' theorem (EKT) provides a straightforward way to compute ionization potentials and electron affinities from any level of theory. Although it is widely applied to ionization potentials, the EKT approach has not been applied to evaluation of the chemical reactivity. We present the first benchmarking study to investigate the performance of the EKT methods for predictions of chemical potentials (μ) (hence electronegativities), chemical hardnesses (η), and electrophilicity indices (ω). We assess the performance of the EKT approaches for post-Hartree-Fock methods, such as Møller-Plesset perturbation theory, the coupled-electron pair theory, and their orbital-optimized counterparts for the evaluation of the chemical reactivity. Especially, results of the orbital-optimized coupled-electron pair theory method (with the aug-cc-pVQZ basis set) for predictions of the chemical reactivity are very promising; the corresponding mean absolute errors are 0.16, 0.28, and 0.09 eV for μ, η, and ω, respectively.

  7. On the splitting of nucleon effective masses at high isospin density: reaction observables

    SciTech Connect

    Di Toro, M.; Colonna, M.; Rizzo, J.

    2005-10-14

    We review the present status of the nucleon effective mass splitting puzzle in asymmetric matter, with controversial predictions within both non-relativistic and relativistic approaches to the effective in medium interactions. Based on microscopic transport rimulations we suggest some rather sensitive observables in collisions of asymmetric (unstable) ions at intermediate (RIA) energies: i) Energy systematics of Lane Potentials; ii) Isospin content of fast emitted nucleons; iii) Differential Collective Flows. Similar measurements for light isobars (like 3H-3He) could be also important.

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

    PubMed Central

    Ahlborg, G; Bergström, B; Hogstedt, C; Einistö, P; Sorsa, M

    1985-01-01

    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. PMID:3899158

  9. Mustard: a potential agent of chemical warfare and terrorism.

    PubMed

    Saladi, R N; Smith, E; Persaud, A N

    2006-01-01

    As one of the most important vesicant agents, the destructive properties of mustards on the skin, eyes and respiratory system, combined with a lack of antidote, makes them effective weapons. Such weapons are inexpensive, easily obtainable and frequently stockpiled. Sulphur mustard (mustard gas) has been used as a chemical warfare agent in at least 10 conflicts. In this article, the use of mustard as a potential agent of chemical warfare and terrorism is outlined. The dose-dependent effects of acute sulphur mustard exposure on the skin, eyes, and respiratory system are described, as well as the possible extents of injuries, the mechanisms of action and the long-term complications. Prevention and management of mustard exposure are briefly discussed. The need for awareness and preparedness in the dermatological community regarding mustard exposure is emphasized.

  10. Comparing Chemical Mechanisms using Tagged Ozone Production Potentials

    NASA Astrophysics Data System (ADS)

    Coates, J.; Butler, T. M.

    2013-12-01

    Tropospheric ozone (O3) is a short-lived climate forcing pollutant that is detrimental to human health and crop growth. It is produced by reactions of volatile organic compounds (VOCs) and nitrogen oxides (NOx) in the presence of sunlight [Atkinson,2000]. The chemistry of intermediate species formed during VOC degradation show a time dependence and impacts the amount of O3 produced by the VOC [Butler et al., 2011]. Representing the intricacies of these reactions is not viable for chemical mechanisms used in global and regional models due to the computational resources available. Thus, chemical mechanisms reduce the amount of reactions either by lumping chemical species together as a model species, reducing the number of reaction pathways or both. As different chemical mechanisms use varying reduction techniques and assumptions especially with respect to the intermediate degradation species, it is important to compare the temporal evolution of ozone production obtained from differing chemical mechanisms. In this study, chemical mechanisms are compared using Tagged Ozone Production Potentials (TOPP) [Butler et al.,2011]. TOPPs measure the effect of a VOC on the odd oxygen family (Ox), which includes O3, nitrogen dioxide (NO2) and other species whose cycling effect O3 and NO2 production. TOPP values are obtained via a boxmodel run lasting seven diurnal cycles and tagging all species produced during VOC degradation; this enables the Ox production to be attributed to the VOC. This technique enables the temporal evolution of a VOCs' Ox production to be compared between the mechanisms. Comparing the TOPP profiles of the VOCs obtained using different mechanisms shows the effect of reduction techniques implemented by the mechanism and also allows a comparison of the tropospheric chemistry represented in the mechanisms. [Atkinson,2000] Atkinson, R. (2000). Atmospheric chemistry of VOCs and NOx. Atmospheric Environment, 34:2063-2101 [Butler et al., 2011] Butler, T. M

  11. Harmonic expansion of the effective potential in a functional renormalization group at finite chemical potential

    NASA Astrophysics Data System (ADS)

    Barnaföldi, G. G.; Jakovác, A.; Pósfay, P.

    2017-01-01

    In this paper we propose a method to study the functional renormalization group (FRG) at finite chemical potential. The method consists of mapping the FRG equations within the Fermi surface into a differential equation defined on a rectangle with zero boundary conditions. To solve this equation we use an expansion of the potential in a harmonic basis. With this method we determined the phase diagram of a simple Yukawa-type model; as expected, the bosonic fluctuations decrease the strength of the transition.

  12. The role of the chemical potential in the BCS theory

    NASA Astrophysics Data System (ADS)

    Anghel, Dragoş-Victor; Nemnes, George Alexandru

    2016-12-01

    We study the effect of the chemical potential on the results of the BCS theory of superconductivity. We assume that the pairing interaction is manifested between electrons of single-particle energies in an interval [ μ - ħωc , μ + ħωc ] , where μ and ωc are parameters of the model- μ need not be equal to the chemical potential of the system, denoted here by μR. The BCS results are recovered if μ =μR. If μ ≠μR the physical properties change significantly: the energy gap Δ is smaller than the BCS gap, a population imbalance appears, and the superconductor-normal metal phase transition is of the first order. The quasiparticle imbalance is an equilibrium property that appears due to the asymmetry with respect to μR of the single-particle energy interval in which the pairing potential is manifested. For μR - μ taking values in some ranges, the equation for Δ may have more than one solution at the same temperature, forming branches of solutions when Δ is plotted vs. μR - μ at fixed T. The solution with the highest energy gap, which corresponds to the BCS solution when μ =μR, ceases to exist if | μ -μR | ≥ 2Δ0 (Δ0 is the BCS gap at zero temperature). Therefore the superconductivity is conditioned by the existence of the pairing interaction and also by the value of μR - μ.

  13. Chemical genetics and its potential in cardiac stem cell therapy.

    PubMed

    Vieira, Joaquim M; Riley, Paul R

    2013-05-01

    Over the last decade or so, intensive research in cardiac stem cell biology has led to significant discoveries towards a potential therapy for cardiovascular disease; the main cause of morbidity and mortality in humans. The major goal within the field of cardiovascular regenerative medicine is to replace lost or damaged cardiac muscle and coronaries following ischaemic disease. At present, de novo cardiomyocytes can be generated either in vitro, for cell transplantation or disease modelling using directed differentiation of embryonic stem cells or induced pluripotent stem cells, or in vivo via direct reprogramming of resident adult cardiac fibroblast or ectopic stimulation of resident cardiac stem or progenitor cells. A major bottleneck with all of these approaches is the low efficiency of cardiomyocyte differentiation alongside their relative functional immaturity. Chemical genetics, and the application of phenotypic screening with small molecule libraries, represent a means to enhance understanding of the molecular pathways controlling cardiovascular cell differentiation and, moreover, offer the potential for discovery of new drugs to invoke heart repair and regeneration. Here, we review the potential of chemical genetics in cardiac stem cell therapy, highlighting not only the major contributions to the field so far, but also the future challenges.

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

    NASA Astrophysics Data System (ADS)

    Bender, I.; Rothe, H. J.; Stamatescu, I. O.; Wetzel, W.

    1993-06-01

    We study the free fermion gas at finite temperature and chemical potential in the lattice regularized version proposed by Hasenfratz and Karsch and by Kogut et al. 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.

  15. Instanton-dyon liquid model. III. Finite chemical potential

    NASA Astrophysics Data System (ADS)

    Liu, Yizhuang; Shuryak, Edward; Zahed, Ismail

    2016-11-01

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

  16. CHEMICAL HAZARD EVALUATION FOR MANAGEMENT STRATEGIES: A METHOD FOR RANKING AND SCORING CHEMICALS BY POTENTIAL HUMAN HEALTH AND ENVIRONMENTAL IMPACTS

    EPA Science Inventory

    Between 60,000 and 100,000 of the over than 8,000,000 chemicals listed by the Chemical Abstracts Services Registry are commercially produced and are potential environmental pollutants. Risk-based evaluation for these chemicals is often required to evaluate the potential impacts...

  17. Chemicals from biomass: an assessment of the potential for production of chemical feedstocks from renewable resources

    SciTech Connect

    Donaldson, T.L.; Culberson, O.L.

    1983-06-01

    This assessment of the potential for production of commodity chemicals from renewable biomass resources is based on (1) a Delphi study with 50 recognized authorities to identify key technical issues relevant to production of chemicals from biomass, and (2) a systems model based on linear programming for a commodity chemicals industry using renewable resources and coal as well as gas and petroleum-derived resources. Results from both parts of the assessment indicate that, in the absence of gas and petroleum, coal undoubtedly would be a major source of chemicals first, followed by biomass. The most attractive biomass resources are wood, agricultural residues, and sugar and starch crops. A reasonable approximation to the current product slate for the petrochemical industry could be manufactured using only renewable resources for feedstocks. Approximately 2.5 quads (10/sup 15/ Btu (1.055 x 10/sup 18/ joules)) per year of oil and gas would be released. Further use of biomass fuels in the industry could release up to an additional 1.5 quads. however, such an industry would be unprofitable under current economic conditions with existing or near-commercial technology. As fossil resources become more expensive and biotechnology becomes more efficient, the economics will be more favorable. Use of the chemicals industry model to evaluate process technologies is demonstrated. Processes are identified which have potential for significant added value to the system if process improvements can be made to improve the economics. Guidelines and recommendations for research and development programs to improve the attractiveness of chemicals from biomass are discussed.

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

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

    2013-06-01

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

  20. Nonequilibrium Casimir Force with a Nonzero Chemical Potential for Photons

    NASA Astrophysics Data System (ADS)

    Chen, Kaifeng; Fan, Shanhui

    2016-12-01

    We introduce a new class of nonequilibrium Casimir forces, where the deviation from equilibrium is achieved through the use of a nonzero chemical potential of photons. Such a force can be observed when two semiconductors are brought in close proximity to each other, and when at least one of the semiconductors is subject to an external voltage. By exact numerical calculations of a sphere-plate configuration, we show that in the total force the non-equilibrium component can dominate over its equilibrium counterpart with a relatively modest external voltage, even when the sphere-plate separation is in the nanoscale. As a result, repulsion can be achieved at the nanoscale even with a relatively modest applied voltage. The results here point to a pathway that can significantly advance the quest for observing and harnessing nonequilibrium Casimir forces in solid-state systems.

  1. Isospin effects on neutrons as a probe of nuclear dissipation

    SciTech Connect

    Ye, W.

    2009-03-15

    Based on a dynamical Langevin equation coupled with a statistical decay model, we calculate the excess of the precision neutron multiplicity of the heavy nuclei {sup 240}Cf, {sup 246}Cf, {sup 252}Cf, and {sup 240}U over that predicted by the standard statistical model as a function of the postsaddle dissipation strength. We find that with increasing isospin of the system, the sensitivity of the excess to the dissipation strength decreases substantially. Moreover, for {sup 240}U, this excess is no longer sensitive to the nuclear dissipation. These results suggest that, on the experimental side, to accurately obtain information of the postsaddle dissipation strength by measuring the neutron multiplicity evaporated during the fission process of heavy nuclei, it is best to populate those compound systems with low isospin.

  2. Isospin-violating dark matter from a double portal

    SciTech Connect

    Bélanger, Geneviève; Goudelis, Andreas; Park, Jong-Chul; Pukhov, Alexander E-mail: andreas.goudelis@lapth.cnrs.fr E-mail: pukhov@lapth.cnrs.fr

    2014-02-01

    We study a simple model that can give rise to isospin-violating interactions of Dirac fermion asymmetric dark matter to protons and neutrons through the interference of a scalar and U(1)' gauge boson contribution. The model can yield a large suppression of the elastic scattering cross section off Xenon relative to Silicon thus reconciling CDMS-Si and LUX results while being compatible with LHC findings on the 126 GeV Higgs, electroweak precision tests and flavour constraints.

  3. Further study of α-decay in heavy isotopic chains considering the isospin effect

    NASA Astrophysics Data System (ADS)

    Qian, Yibin; Ren, Zhongzhou

    2016-06-01

    We have enhanced the deformed density-dependent cluster model to improve the quantitative description of α-decay in heavy even-even nuclei with 84≤slant Z≤slant 92. To preliminarily introduce the isospin effect into α-decay, the neutron excess term is added in the establishment of the crucial α-core potential. The proton and neutron density distributions are respectively considered in different parameterized formulas by combining them with available experimental data of both the charge radius and the neutron skin thickness. The calculated α-decay half-lives are found to be in somewhat better agreement with the experimental data as compared with our previous results. Strikingly, it is noted that the relatively large deviation between theory and experiment, along the tail of the isotopic chain, is obviously reduced and smoother. This may indicate the necessity of considering the isospin effect in α-decay, especially for extremely neutron-rich nuclei, which appears to be essential for the extended study of heaviest nuclei as well.

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

    PubMed Central

    Cheng, Yue; Yang, Jingjing; Lu, Qiannan; Tang, Hao; Huang, Ming

    2016-01-01

    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. PMID:27240372

  5. Crataegus pinnatifida: chemical constituents, pharmacology, and potential applications.

    PubMed

    Wu, Jiaqi; Peng, Wei; Qin, Rongxin; Zhou, Hong

    2014-01-30

    Crataegus pinnatifida (Hawthorn) is widely distributed in China and has a long history of use as a traditional medicine. The fruit of C. pinnatifida has been used for the treatment of cardiodynia, hernia, dyspepsia, postpartum blood stasis, and hemafecia and thus increasing interest in this plant has emerged in recent years. Between 1966 and 2013, numerous articles have been published on the chemical constituents, pharmacology or pharmacologic effects and toxicology of C. pinnatifida. To review the pharmacologic advances and to discuss the potential perspective for future investigation, we have summarized the main literature findings of these publications. So far, over 150 compounds including flavonoids, triterpenoids, steroids, monoterpenoids, sesquiterpenoids, lignans, hydroxycinnamic acids, organic acids and nitrogen-containing compounds have been isolated and identified from C. pinnatifida. It has been found that these constituents and extracts of C. pinnatifida have broad pharmacological effects with low toxicity on, for example, the cardiovascular, digestive, and endocrine systems, and pathogenic microorganisms, supporting the view that C. pinnatifida has favorable therapeutic effects. Thus, although C. pinnatifida has already been widely used as pharmacological therapy, due to its various active compounds, further research is warranted to develop new drugs.

  6. Black hole phase transitions and the chemical potential

    NASA Astrophysics Data System (ADS)

    Maity, Reevu; Roy, Pratim; Sarkar, Tapobrata

    2017-02-01

    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.

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

    PubMed

    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.

  8. Exposure to Chemical and Non-Chemical Stressors in Vulnerable Groups and Potential Health Impacts

    EPA Science Inventory

    Exposures to chemical stressors Understanding of the myriad non-chemical stressorsLinkages between chemical and non-chemical stressors and health and well-beingPriority research in children’s environmental health, Tribal research needs, and disproportionately impacted comm...

  9. Chemically treated carbon black waste and its potential applications.

    PubMed

    Dong, Pengwei; Maneerung, Thawatchai; Ng, Wei Cheng; Zhen, Xu; Dai, Yanjun; Tong, Yen Wah; Ting, Yen-Peng; Koh, Shin Nuo; Wang, Chi-Hwa; Neoh, Koon Gee

    2017-01-05

    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 2M nitric acid for 1h 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 HNO3 as an absorbent for dye removal was investigated. This treated carbon black waste has high adsorption capacity (∼361.2mg dye/g carbonblack), which can be attributed to its high specific surface area (∼559m(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. 10S/cm), making it a potentially valuable source of conductive material.

  10. Isospin odd @pK scattering length [rapid communication

    NASA Astrophysics Data System (ADS)

    Schweizer, J.

    2005-10-01

    We make use of the chiral two-loop representation of the πK scattering amplitude [J. Bijnens, P. Dhonte, P. Talavera, JHEP 0405 (2004) 036] to investigate the isospin odd scattering length at next-to-next-to-leading order in the SU (3) expansion. This scattering length is protected against contributions of ms in the chiral expansion, in the sense that the corrections to the current algebra result are of order Mπ2. In view of the planned lifetime measurement on πK atoms at CERN it is important to understand the size of these corrections.

  11. Isospin symmetry breaking in 93Tc and statistical properties

    NASA Astrophysics Data System (ADS)

    Åberg, S.; Heine, A.; Mitchell, G. E.; Richter, A.

    2004-09-01

    We present a statistical analysis of proton resonances in the compound nucleus 93Tc in terms of random matrix theory (RMT). The fluctuation properties of energy levels and reduced widths from data measured by Bilpuch et al. [Phys. Rev. C 9 (1974) 1589] are studied. We conclude that one T> = 9 / 2 isobaric analog state does not affect the spectral correlations of a sequence of 124 T< = 7 / 2 states, and that the observed deviations from RMT are due to unobserved levels. For the reduced widths, however, certain deviations from Porter-Thomas statistics are attributed to the effect of isospin mixing.

  12. Isospin constraints from/on B to ππ

    NASA Astrophysics Data System (ADS)

    Pivk, M.; Le Diberder, F. R.

    2005-02-01

    The Standard Model constraints on α which can be derived from the Brightarrowππ decays are revisited in some depth. As experimental inputs, the B^0rightarrowπ^ + π^-, B^ + rightarrowπ^ + π^0 decays complemented by the B^0rightarrowπ^0π^0 decays, the CP parameters S_{ππ} and C_{ππ}, and/or the value of α as determined by the global CKM fit are used. The constraints discussed here are model independent in the sense that they rely only on Isospin symmetry, following the Gronau-London proposal. A new bound on mathcal{B}^{00} and the function C_{00}(mathcal{B}^{00}) are introduced. While another bound applied to BABAR results is shown to imply that \\cos(2α_eff) is negative. The Grossman-Quinn bound is rediscussed. A close form expression is given for α as a function of the measurements. Various scenarios for the future of the isospin analysis are explored. To probe the Standard Model the (mathcal{B}^{00},C_{00}) plane is introduced.

  13. Hubbard pair cluster in the external fields. Studies of the chemical potential

    NASA Astrophysics Data System (ADS)

    Balcerzak, T.; Szałowski, K.

    2017-02-01

    The chemical potential of the two-site Hubbard cluster (pair) embedded in the external electric and magnetic fields is studied by exact diagonalization of the Hamiltonian. The formalism of the grand canonical ensemble is adopted. The influence of temperature, Hubbard on-site Coulombic energy U and electron concentration on the chemical potential is investigated and illustrated in figures. In particular, a discontinuous behaviour of the chemical potential (or electron concentration) in the ground state is discussed.

  14. OPTIMIZING POTENTIAL GREEN REPLACEMENT CHEMICALS – BALANCING FUNCTION AND RISK

    EPA Science Inventory

    An important focus of green chemistry is the design of new chemicals that are inherently less toxic than the ones they might replace, but still retain required functional properties. A variety of methods exist to measure or model both functional and toxicity surrogates that could...

  15. STICK INSECT CHEMICAL DEFENSES: POTENTIAL FOR USEFUL CHEMISTRY (ORDER PHASMATODEA)

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Insects make up the most numerous and diverse group of organisms on the planet, yet make up one of the least explored groups of organisms in natural products research (Dossey, A. T., Nat. Prod Rep. 2010, 27, 1737–1757). For about five years our stick insect chemical defense research has led to sever...

  16. Neutron-proton effective mass splitting in neutron-rich matter at normal density from analyzing nucleon-nucleus scattering data within an isospin dependent optical model

    NASA Astrophysics Data System (ADS)

    Li, Xiao-Hua; Guo, Wen-Jun; Li, Bao-An; Chen, Lie-Wen; Fattoyev, Farrukh J.; Newton, William G.

    2015-04-01

    The neutron-proton effective mass splitting in asymmetric nucleonic matter of isospin asymmetry δ and normal density is found to be mn-p* ≡ (mn* - mp*) / m = (0.41 ± 0.15) δ from analyzing globally 1088 sets of reaction and angular differential cross sections of proton elastic scattering on 130 targets with beam energies from 0.783 MeV to 200 MeV, and 1161 sets of data of neutron elastic scattering on 104 targets with beam energies from 0.05 MeV to 200 MeV within an isospin dependent non-relativistic optical potential model. It sets a useful reference for testing model predictions on the momentum dependence of the nucleon isovector potential necessary for understanding novel structures and reactions of rare isotopes.

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

    SciTech Connect

    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.

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

    EPA Science Inventory

    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...

  19. Effect of isospin dependence of radius on transverse flow and fragmentation in isobaric pairs

    NASA Astrophysics Data System (ADS)

    Gautam, Sakshi

    2013-11-01

    We study the role of nuclear structure effects through radius in reaction dynamics via transverse flow and multifragmentation of isobaric colliding pairs. Our study reveals that isospin-dependent radius [proposed by Royer and Rousseau [Eur. Phys. J. A10.1140/epja/i2008-10745-8 42, 541 (2009)] has significant effect towards isospin effects. The collective flow behavior and fragmentation pattern of neutron-rich system with respect to neutron-deficient system is found to get reversed with isospin-dependent radius compared to that with liquid drop radius.

  20. Study of isospin nonconservation in the framework of spectral distribution theory

    NASA Astrophysics Data System (ADS)

    Kar, Kamales; Sarkar, Sukhendusekhar

    2015-05-01

    The observed isospin-symmetry breaking in light nuclei are caused not only by the Coulomb interaction but also by the isovector one- and two-body plus isotensor two- body nuclear interactions. Spectral distribution theory, which treats nuclear spectroscopy and other structural properties in a statistical framework, has been applied mostly to isospin conserving Hamiltonians. In this paper we extend that to include the nuclear interactions non-scalar in isospin and work out examples in the sd shell to calculate the linear term in the isobaric mass-multiplet equation originating from these non-isoscalar parts.

  1. Isospin-mixing correction for fp-shell Fermi transitions

    SciTech Connect

    Ormand, W.E.; Brown, B.A.

    1995-10-01

    Isospin-mixing corrections for superallowed Fermi transitions in fp-shell nuclei are computed within the framework of the shelf model. The study includes a re-evaluation of three nuclei that are part of the set of nine accurately measured transitions and five new cases that are expected to be measured in the future at radioactive-beam facilities. For the heavier fp-shell nuclei, both the configuration mixing term, {delta}{sub IM}, and the radial-overlap mis-match correction, {delta}{sub RO}, are much larger than in the case of the previous nine transitions. For the nine accurately measured transitions, excellent agreement with the CVC hypothesis is found. but the CKM matrix is found to violate the unitarity condition at the level of 3 {sigma}.

  2. Trojan Penguins and Isospin Violation in Hadronic B Decays

    SciTech Connect

    Grossman, yuval

    1999-09-10

    Some rare hadronic decays of B mesons, such as B {yields} {pi}K, are sensitive to isospin-violating contributions from physics beyond the Standard Model. Although commonly referred to as electroweak penguins, such contributions can often arise through tree-level exchanges of heavy particles, or through strong-interaction loop diagrams. The Wilson coefficients of the corresponding electroweak penguin operators are calculated in a large class of New Physics models, and in many cases are found not to be suppressed with respect to the QCD penguin coefficients. Several tests for these effects using observables in B{sup {+-}} {yields} {pi}K decays are discussed, and nontrivial bounds on the couplings of the various New Physics models are derived.

  3. Isospin properties of electric dipole excitations in 48Ca

    NASA Astrophysics Data System (ADS)

    Derya, V.; Savran, D.; Endres, J.; Harakeh, M. N.; Hergert, H.; Kelley, J. H.; Papakonstantinou, P.; Pietralla, N.; Ponomarev, V. Yu.; Roth, R.; Rusev, G.; Tonchev, A. P.; Tornow, W.; Wörtche, H. J.; Zilges, A.

    2014-03-01

    Two different experimental approaches were combined to study the electric dipole strength in the doubly-magic nucleus 48Ca below the neutron threshold. Real-photon scattering experiments using bremsstrahlung up to 9.9 MeV and nearly mono-energetic linearly polarized photons with energies between 6.6 and 9.51 MeV provided strength distribution and parities, and an (α,α‧γ) experiment at Eα=136 MeV gave cross sections for an isoscalar probe. The unexpected difference observed in the dipole response is compared to calculations using the first-order random-phase approximation and points to an energy-dependent isospin character. A strong isoscalar state at 7.6 MeV was identified for the first time supporting a recent theoretical prediction.

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

    PubMed

    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.

  5. Potential for portal detection of human chemical and biological contamination

    NASA Astrophysics Data System (ADS)

    Settles, Gary S.; McGann, William J.

    2001-08-01

    The walk-through metal-detection portal is a paradigm of non-intrusive passenger screening in aviation security. Modern explosive detection portals based on this paradigm will soon appear in airports. This paper suggests that the airborne trace detection technology developed for that purpose can also be adapted to human chemical and biological contamination. The waste heat of the human body produces a rising warm-air sheath of 50-80 liters/sec known as the human thermal plume. Contained within this plume are hundreds of bioeffluents from perspiration and breath, and millions of skin flakes. Since early medicine, the airborne human scent was used in the diagnosis of disease. Recent examples also include toxicity and substance abuse, but this approach has never been quantified. The appearance of new bioeffluents or subtle changes in the steady-state may signal the onset of a chemical/biological attack. Portal sampling of the human thermal plume is suggested, followed by a pre-concentration step and the detection of the attacking agent or the early human response. The ability to detect nanogram levels of explosive trace contamination this way was already demonstrated. Key advantages of the portal approach are its rapidity and non-intrusiveness, and the advantage that it does not require the traditional bodily fluid or tissue sampling.

  6. Post-accelerator issues at the IsoSpin Laboratory

    SciTech Connect

    Chattopadhyay, S.; Nitschke, J.M.

    1994-05-01

    The workshop on ``Post-Accelerator Issues at the Isospin Laboratory`` was held at the Lawrence Berkeley Laboratory from October 27--29, 1993. It was sponsored by the Center for Beam Physics in the Accelerator and Fusion Research Division and the ISL Studies Group in the Nuclear Science Division. About forty scientists from around the world participated vigorously in this two and a half day workshop, (c.f. Agenda, Appendix D). Following various invited review talks from leading practitioners in the field on the first day, the workshop focussed around two working groups: (1) the Ion Source and Separators working group and (2) the Radio Frequency Quadrupoles and Linacs working group. The workshop closed with the two working groups summarizing and outlining the tasks for the future. This report documents the proceedings of the workshop and includes the invited review talks, the two summary talks from the working groups and individual contributions from the participants. It is a complete assemblage of state-of-the-art thinking on ion sources, low-{beta}, low(q/A) accelerating structures, e.g. linacs and RFQS, isobar separators, phase-space matching, cyclotrons, etc., as relevant to radioactive beam facilities and the IsoSpin Laboratory. We regret to say that while the fascinating topic of superconducting low-velocity accelerator structure was covered by Dr. K. Shepard during the workshop, we can only reproduce the copies of the transparencies of his talk in the Appendix, since no written manuscript was available at the time of publication of this report. The individual report have been catologed separately elsewhere.

  7. Potential Military Chemical/Biological Agents and Compounds

    DTIC Science & Technology

    2005-01-01

    toxins, bioregulators, or prions. (1) Pathogens. Pathogens are disease-producing microorganisms,6 such as bacteria , rickettsiae , or viruses...disability. Potential biological antipersonnel agents include toxins, bacteria , rickettsiae , viruses, and toxins. (2) Antianimal. Biological...microorganisms such as pathogens (which include disease-causing bacteria , rickettsiae , and viruses) and toxins. NOTES: 1. See Table IV-1 (page IV-2) for the

  8. Use of the bioaccumulation factor to screen chemicals for bioaccumulation potential.

    PubMed

    Costanza, Jed; Lynch, David G; Boethling, Robert S; Arnot, Jon A

    2012-10-01

    The fish bioconcentration factor (BCF), as calculated from controlled laboratory tests, is commonly used in chemical management programs to screen chemicals for bioaccumulation potential. The bioaccumulation factor (BAF), as calculated from field-caught fish, is more ecologically relevant because it accounts for dietary, respiratory, and dermal exposures. The BCFBAF™ program in the U.S. Environmental Protection Agency's Estimation Programs Interface Suite (EPI Suite™ Ver 4.10) screening-level tool includes the Arnot-Gobas quantitative structure-activity relationship model to estimate BAFs for organic chemicals in fish. Bioaccumulation factors can be greater than BCFs, suggesting that using the BAF rather than the BCF for screening bioaccumulation potential could have regulatory and resource implications for chemical assessment programs. To evaluate these potential implications, BCFBAF was used to calculate BAFs and BCFs for 6,034 U.S. high- and medium-production volume chemicals. The results indicate no change in the bioaccumulation rating for 86% of these chemicals, with 3% receiving lower and 11% receiving higher bioaccumulation ratings when using the BAF rather than the BCF. All chemicals that received higher bioaccumulation ratings had log K(OW ) values greater than 4.02, in which a chemical's BAF was more representative of field-based bioaccumulation than its BCF. Similar results were obtained for 374 new chemicals. Screening based on BAFs provides ecologically relevant results without a substantial increase in resources needed for assessments or the number of chemicals screened as being of concern for bioaccumulation potential.

  9. Molecular simulation of aqueous electrolytes: water chemical potential results and Gibbs-Duhem equation consistency tests.

    PubMed

    Moučka, Filip; Nezbeda, Ivo; Smith, William R

    2013-09-28

    This paper deals with molecular simulation of the chemical potentials in aqueous electrolyte solutions for the water solvent and its relationship to chemical potential simulation results for the electrolyte solute. We use the Gibbs-Duhem equation linking the concentration dependence of these quantities to test the thermodynamic consistency of separate calculations of each quantity. We consider aqueous NaCl solutions at ambient conditions, using the standard SPC/E force field for water and the Joung-Cheatham force field for the electrolyte. We calculate the water chemical potential using the osmotic ensemble Monte Carlo algorithm by varying the number of water molecules at a constant amount of solute. We demonstrate numerical consistency of these results in terms of the Gibbs-Duhem equation in conjunction with our previous calculations of the electrolyte chemical potential. We present the chemical potential vs molality curves for both solvent and solute in the form of appropriately chosen analytical equations fitted to the simulation data. As a byproduct, in the context of the force fields considered, we also obtain values for the Henry convention standard molar chemical potential for aqueous NaCl using molality as the concentration variable and for the chemical potential of pure SPC/E water. These values are in reasonable agreement with the experimental values.

  10. Nonperturbative charming penguin contributions to isospin asymmetries in radiative B decays

    SciTech Connect

    Kim, Chul; Mehen, Thomas; Leibovich, Adam K.

    2008-09-01

    Recent experimental data on the radiative decays B{yields}V{gamma}, where V is a light vector meson, find small isospin violation in B{yields}K*{gamma} while isospin asymmetries in B{yields}{rho}{gamma} are of order 20%, with large uncertainties. Using soft-collinear effective theory, we calculate isospin asymmetries in these radiative B decays up to O(1/m{sub b}), also including O(v{alpha}{sub s}) contributions from nonperturbative charming penguins (NPCP). In the absence of NPCP contributions, the theoretical predictions for the asymmetries are a few percent or less. Including the NPCP can significantly increase the isospin asymmetries for both B{yields}V{gamma} modes. We also consider the effect of the NPCP on the branching ratio and CP asymmetries in B{sup {+-}}{yields}V{sup {+-}}{gamma}.

  11. Chemical analysis and potential health risks of hookah charcoal.

    PubMed

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

    2016-11-01

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

  12. Potential use of ultrasound in chemical monitoring. Project report

    SciTech Connect

    Orzechowska, G.E.; Poziomek, E.J.

    1994-07-01

    The U.S. Environmental Protection Agency has been examining the potential of combining sonication with existing measurement technologies for monitoring specific classes of organic pollutants in water. The research specifically addressed using ultrasound (ultrasonic) processors to decompose aqueous organochlorine compounds into ions as a screening method for organochlorine pollutants in water. Anions specific to the inorganic components would be produced in sonication. Changes in ion concentrations before and after sonication would be used in monitoring for the pollutants. The success with compounds served as proof-of-principle and forms a rationale for expanding the research to other pollutant classes.

  13. Options for modeling ground water pollution potential by dissolved chemicals

    NASA Astrophysics Data System (ADS)

    Jury, William A.; Tseng, Peng-Hsiang

    A common characteristic of virtually all forms of non-point source pollutants is that they move downward through the soil under the influence of erratic and generally unsaturated water flow. As a consequence, both soil-water flow and solute-transport properties must be known to model the event on a field or larger scale. The extensive spatial variability of these properties make deterministic modeling unfeasible at this scale, necessitating some form of approximate stochastic approach that extrapolates from limited samples of properties and input parameters. There are a number of options for exercising this strategy, but most of them involve using a local-model representation that is averaged over the spatial domain in a statistical sense, by using a number of discrete one-dimensional simulations in parallel. With this strategy, the important question becomes what type of local model to use, and how complex to make it. This paper explores options for local representation in modeling the water flow regime, ranging from full simulation using the Richards flow equation, to steady flow using only the field-capacity estimate of water content. Simulations of flow and transport to ground water are run on a hypothetical field with variable climatic data and properties generated by geometric scaling theory, using data from 20 sites averaged in parallel to represent field-scale movement to ground water for a conservative and reactive chemical pulse. Although the transient-flow model is necessary to achieve accurate representation of the position of the pulse within the profile, mass loading of ground water was represented quite accurately with a simple flow regime assuming steady-state flow and uniform, water content. The field-capacity estimate was greatly out of agreement with the other methods, however.

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

    PubMed

    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. Chemical composition and methane potential of commercial food wastes.

    PubMed

    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.

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

    PubMed

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

    2015-12-01

    The present study systematically examined the kinetics of a hydroxyl radical scavenging reaction of various carbon nanotubes (CNTs) including double-walled and multi-walled carbon nanotubes (DWCNTs and MWCNTs), and carbon nano peapods (AuCl3@DWCNT). The theoretical model that we recently proposed based on the redox potential of CNTs was used to analyze the experimental results. The reaction kinetics for DWCNTs and thin MWCNTs agreed well with the theoretical model and was consistent with each other. On the other hand, thin and thick MWCNTs behaved differently, which was consistent with the theory. Additionally, surface morphology of CNTs substantially influenced the reaction kinetics, while the doped particles in the center hollow parts of CNTs (AuCl3@DWCNT) shifted the redox potential in a different direction. These findings make it possible to predict the chemical and biological reactivity of CNTs based on the structural and chemical nature and their influence on the redox potential.

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

    PubMed Central

    Castranova, Vincent; Porter, Dale W.; Yanagisawa, Takashi; Saito, Naoto; Kobayashi, Shinsuke; Endo, Morinobu

    2016-01-01

    The present study systematically examined the kinetics of a hydroxyl radical scavenging reaction of various carbon nanotubes (CNTs) including double-walled and multi-walled carbon nanotubes (DWCNTs and MWCNTs), and carbon nano peapods (AuCl3@DWCNT). The theoretical model that we recently proposed based on the redox potential of CNTs was used to analyze the experimental results. The reaction kinetics for DWCNTs and thin MWCNTs agreed well with the theoretical model and was consistent with each other. On the other hand, thin and thick MWCNTs behaved differently, which was consistent with the theory. Additionally, surface morphology of CNTs substantially influenced the reaction kinetics, while the doped particles in the center hollow parts of CNTs (AuCl3@DWCNT) shifted the redox potential in a different direction. These findings make it possible to predict the chemical and biological reactivity of CNTs based on the structural and chemical nature and their influence on the redox potential. PMID:26783369

  18. POTENTIAL INHALATION EXPOSURE TO VOLATILE CHEMICALS IN WATER-BASED HARD-SURFACE CLEANERS

    EPA Science Inventory

    Potential inhalation exposure of building occupants to volatile chemicals in water-based hard-surface cleaners was evaluated by analyzing 267 material safety data sheets (MSDSs). Among the 154 chemicals reported, 44 are volatile or semi-volatile. Hazardous air pollutants (HAPs) r...

  19. CURRENT STATE OF PREDICTING THE RESPIRATORY ALLERGY POTENTIAL OF CHEMICALS: WHAT ARE THE ISSUES?

    EPA Science Inventory

    Current State of Predicting the Respiratory Allergy Potential of Chemicals: What Are the Issues? M I. Gilmour1 and S. E. Loveless2, 1USEPA, Research Triangle Park, NC and 2DuPont Haskell Laboratory, Newark, DE.

    Many chemicals are clearly capable of eliciting immune respon...

  20. An Event-Related Potentials Study of Mental Rotation in Identifying Chemical Structural Formulas

    ERIC Educational Resources Information Center

    Huang, Chin-Fei; Liu, Chia-Ju

    2012-01-01

    The purpose of this study was to investigate how mental rotation strategies affect the identification of chemical structural formulas. This study conducted event-related potentials (ERPs) experiments. In addition to the data collected in the ERPs, a Chemical Structure Conceptual Questionnaire and interviews were also admin-istered for data…

  1. Potential Applicability of Assembled Chemical Weapons Assessment Technologies to RCRA Waste Streams and Contaminated Media (PDF)

    EPA Pesticide Factsheets

    This report provides an evaluation of the potential applicability of Assembled Chemical Weapons Assessment (ACWA) technologies to RCRA waste streams and contaminated media found at RCRA and Superfund sites.

  2. EVALUATION OF TRICLOSAN AS A POTENTIAL ENDOCRINE DISRUPTING CHEMICAL (POSTER SESSION)

    EPA Science Inventory

    Triclosan is an industrial antibacterial agent commonly used in soaps, toothpaste and cleaners. The present investigation was designed to examine the endocrine modulating potential of Triclosan because its chemical structure closely resembles known non-steroidial estrogens (e.g. ...

  3. Prioritizing chemicals for environmental management in China based on screening of potential risks

    NASA Astrophysics Data System (ADS)

    Yu, Xiangyi; Mao, Yan; Sun, Jinye; Shen, Yingwa

    2014-03-01

    The rapid development of China's chemical industry has created increasing pressure to improve the environmental management of chemicals. To bridge the large gap between the use and safe management of chemicals, we performed a comprehensive review of the international methods used to prioritize chemicals for environmental management. By comparing domestic and foreign methods, we confirmed the presence of this gap and identified potential solutions. Based on our literature review, we developed an appropriate screening method that accounts for the unique characteristics of chemical use within China. The proposed method is based on an evaluation using nine indices of the potential hazard posed by a chemical: three environmental hazard indices (persistence, bioaccumulation, and eco-toxicity), four health hazard indices (acute toxicity, carcinogenicity, mutagenicity, and reproductive and developmental toxicity), and two environmental exposure hazard indices (chemical amount and utilization pattern). The results of our screening agree with results of previous efforts from around the world, confirming the validity of the new system. The classification method will help decisionmakers to prioritize and identify the chemicals with the highest environmental risk, thereby providing a basis for improving chemical management in China.

  4. Comparison of Modeling Approaches to Prioritize Chemicals Based on Estimates of Exposure and Exposure Potential

    EPA Science Inventory

    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 ecologic...

  5. Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series.

    PubMed

    Cárdenas, Carlos; Heidar-Zadeh, Farnaz; Ayers, Paul W

    2016-09-14

    We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities. In cases where the energies needed to compute these quantities are not available, we estimate the ionization potential of the metastable (di)anions by extrapolation along the isoelectronic series, taking care to ensure that the extrapolated data satisfy reasonable intuitive rules to the maximum possible extent. We also propose suitable values for the chemical potential and chemical hardness of zero-electron species. Because the values we report are faithful to the trends in accurate data on atomic energies, we believe that our proposed values for the chemical potential and chemical hardness are ideally suited to conceptual studies of chemical trends across the periodic table. The critical nuclear charge (Z critical) of the isoelectronic series with 2 < N < 96 has also been reported for the first time.

  6. Evaluation of the potential of benchmarking to facilitate the measurement of chemical persistence in lakes.

    PubMed

    Zou, Hongyan; MacLeod, Matthew; McLachlan, Michael S

    2014-01-01

    The persistence of chemicals in the environment is rarely measured in the field due to a paucity of suitable methods. Here we explore the potential of chemical benchmarking to facilitate the measurement of persistence in lake systems using a multimedia chemical fate model. The model results show that persistence in a lake can be assessed by quantifying the ratio of test chemical and benchmark chemical at as few as two locations: the point of emission and the outlet of the lake. Appropriate selection of benchmark chemicals also allows pseudo-first-order rate constants for physical removal processes such as volatilization and sediment burial to be quantified. We use the model to explore how the maximum persistence that can be measured in a particular lake depends on the partitioning properties of the test chemical of interest and the characteristics of the lake. Our model experiments demonstrate that combining benchmarking techniques with good experimental design and sensitive environmental analytical chemistry may open new opportunities for quantifying chemical persistence, particularly for relatively slowly degradable chemicals for which current methods do not perform well.

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

    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 lengths. Proceeding from a linearized Boltzmann equation, we derive expressions for length scales and transport coefficients. For yttrium iron garnet (YIG) at room temperature we find that long-range transport is dominated by the magnon chemical potential. We compare the model's results with recent experiments on YIG with Pt contacts [L. J. Cornelissen et al., Nat. Phys. 11, 1022 (2015), 10.1038/nphys3465] and extract a magnon spin conductivity of σm=5 ×105 S/m. Our results for the spin Seebeck coefficient in YIG agree with published experiments. We conclude that the magnon chemical potential is an essential ingredient for energy and spin transport in magnetic insulators.

  8. The QCD deconfinement transition for heavy quarks and all baryon chemical potentials

    NASA Astrophysics Data System (ADS)

    Fromm, Michael; Langelage, Jens; Lottini, Stefano; Philipsen, Owe

    2012-01-01

    Using combined strong coupling and hopping parameter expansions, we derive an effective three-dimensional theory from thermal lattice QCD with heavy Wilson quarks. The theory depends on traced Polyakov loops only and correctly reflects the centre symmetry of the pure gauge sector as well as its breaking by finite mass quarks. It is valid up to certain orders in the lattice gauge coupling and hopping parameter, which can be systematically improved. To its current order it is controlled for lattices up to N τ ~ 6 at finite temperature. For nonzero quark chemical potentials, the effective theory has a fermionic sign problem which is mild enough to carry out simulations up to large chemical potentials. Moreover, by going to a flux representation of the partition function, the sign problem can be solved. As an application, we determine the deconfinement transition and its critical end point as a function of quark mass and all chemical potentials.

  9. Equation of state for five-dimensional hyperspheres from the chemical-potential route.

    PubMed

    Rohrmann, René D; Santos, Andrés

    2015-08-01

    We use the Percus-Yevick approach in the chemical-potential route to evaluate the equation of state of hard hyperspheres in five dimensions. The evaluation requires the derivation of an analytical expression for the contact value of the pair distribution function between particles of the bulk fluid and a solute particle with arbitrary size. The equation of state is compared with those obtained from the conventional virial and compressibility thermodynamic routes and the associated virial coefficients are computed. The pressure calculated from all routes is exact up to third density order, but it deviates with respect to simulation data as density increases, the compressibility and the chemical-potential routes exhibiting smaller deviations than the virial route. Accurate linear interpolations between the compressibility route and either the chemical-potential route or the virial one are constructed.

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

    PubMed

    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.

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

    PubMed Central

    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

  12. Effective Field Theory and Isospin Violation in Few-Nucleon Systems

    SciTech Connect

    Evgeny Epelbaum

    2004-08-01

    I discuss the leading and subleading isospin--breaking three--nucleon forces in the chiral effective field theory framework. I have discussed the leading and subleading isospin-violating 3NFs. The leading contributions are generated by one- and two-pion exchange diagrams with their strength given by the strong neutron-proton mass difference. The subleading corrections are again given by one- and two-pion exchange diagrams, driven largely by the charged-to-neutral pion mass difference and also by the electromagnetic neutron-proton mass difference and the dimension two electromagnetic LEC f{sub 1}. In the future, these isospin-breaking forces should be used to analyze few-nucleon systems based on chiral EFT.

  13. Study of isospin violating phi excitation in e+e- → ωπ0

    NASA Astrophysics Data System (ADS)

    Li, Gang; Zhang, Yuan-Jiang; Zhao, Qiang

    2009-08-01

    We study the reaction e+e- → ωπ0 in the vicinity of the phi mass region. The isospin-violating phi excitation is accounted for by two major mechanisms. One is electromagnetic transition and the other is strong isospin violations. For the latter, we consider contributions from the intermediate hadronic meson loops and phi-ρ0 mixing as the major mechanisms via the t- and s-channel transitions, respectively. By fitting the recent KLOE data, we succeed in constraining the model parameters and extracting the phi → ωπ0 branching ratio. It shows that the branching ratio is sensitive to the phi excitation line shape and background contributions. Some crucial insights into the correlation between isospin violation and Okubo-Zweig-Iizuka rule evading transitions are also learned.

  14. Overlap Dirac operator at nonzero chemical potential and random matrix theory.

    PubMed

    Bloch, Jacques; Wettig, Tilo

    2006-07-07

    We show how to introduce a quark chemical potential in the overlap Dirac operator. The resulting operator satisfies a Ginsparg-Wilson relation and has exact zero modes. It is no longer gamma5 Hermitian, but its nonreal eigenvalues still occur in pairs. We compute the spectral density of the operator on the lattice and show that, for small eigenvalues, the data agree with analytical predictions of non-Hermitian chiral random matrix theory for both trivial and nontrivial topology. We also explain an observed change in the number of zero modes as a function of chemical potential.

  15. Thermodynamical vibronic coupling constant and density: Chemical potential and vibronic coupling in reactions

    NASA Astrophysics Data System (ADS)

    Sato, Tohru; Haruta, Naoki; Tanaka, Kazuyoshi

    2016-05-01

    Vibronic coupling constant (VCC) and density (VCD) defined for a pure state, which have been successfully applied for reactions of fullerenes and nanographenes as reactivity indices, are extended for a mixed state. The extended VCC and VCD, thermodynamical vibronic coupling constant (ThVCC) and density (ThVCD), are formulated in the finite-temperature grand-canonical ensemble. ThVCD can be applied for charge transfer of a fractional number of electron. Based on the total differential of chemical potential, the relationship between chemical potential, absolute hardness, and vibronic coupling in a bimolecular reaction is discussed.

  16. Experimental validation of the largest calculated isospin-symmetry-breaking effect in a superallowed Fermi decay.

    PubMed

    Melconian, D; Triambak, S; Bordeanu, C; García, A; Hardy, J C; Iacob, V E; Nica, N; Park, H I; Tabacaru, G; Trache, L; Towner, I S; Tribble, R E; Zhai, Y

    2011-10-28

    A precision measurement of the γ yields following the β decay of (32)Cl has determined its isobaric-analogue branch to be (22.47(-0.18)(+0.21))%. Since it is an almost pure-Fermi decay, we can also determine the amount of isospin-symmetry breaking in this superallowed transition. We find a very large value, δ(C) = 5.3(9)%, in agreement with a shell-model calculation. This result sets a benchmark for isospin-symmetry-breaking calculations and lends support for similarly calculated, yet smaller, corrections that are currently applied to 0+ → 0 + transitions for tests of the standard model.

  17. Mirror energy differences at large isospin studied through direct two-nucleon knockout.

    PubMed

    Davies, P J; Bentley, M A; Henry, T W; Simpson, E C; Gade, A; Lenzi, S M; Baugher, T; Bazin, D; Berryman, J S; Bruce, A M; Diget, C Aa; Iwasaki, H; Lemasson, A; McDaniel, S; Napoli, D R; Ratkiewicz, A; Scruton, L; Shore, A; Stroberg, R; Tostevin, J A; Weisshaar, D; Wimmer, K; Winkler, R

    2013-08-16

    The first spectroscopy of excited states in 52Ni (T(z)=-2) and 51Co (T(z)=-3/2) has been obtained using the highly selective two-neutron knockout reaction. Mirror energy differences between isobaric analogue states in these nuclei and their mirror partners are interpreted in terms of isospin nonconserving effects. A comparison between large-scale shell-model calculations and data provides the most compelling evidence to date that both electromagnetic and an additional isospin nonconserving interactions for J=2 couplings, of unknown origin, are required to obtain good agreement.

  18. Isospin-mixing corrections for {ital fp}-shell Fermi transitions

    SciTech Connect

    Ormand, W.E. |; Brown, B.A.

    1995-11-01

    Isospin-mixing corrections for superallowed Fermi transitions in {ital fp}-shell nuclei are computed within the framework of the shell model. The study includes three nuclei that are part of the set of nine accurately measured transitions as well as five cases that are expected to be measured in the future at radioactive-beam facilities. We also include some new calculations for {sup 10}C. With the isospin-mixing corrections applied to the nine accurately measured {ital ft} values, the conserved-vector-current hypothesis and the unitarity condition of the Cabbibo-Kobayashi-Maskawa matrix are tested.

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

    SciTech Connect

    Biddy, Mary J.; Scarlata, Christopher; Kinchin, Christopher

    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.

  20. Chemical potential dependence of particle ratios within a unified thermal approach

    NASA Astrophysics Data System (ADS)

    Bashir, I.; Nanda, H.; Uddin, S.

    2016-06-01

    A unified statistical thermal freeze-out model (USTFM) is used to study the chemical potential dependence of identified particle ratios at mid-rapidity in heavy-ion collisions. We successfully reproduce the experimental data ranging from SPS energies to LHC energies, suggesting the statistical nature of the particle production in these collisions and hence the validity of our approach. The behavior of the freeze-out temperature is studied with respect to chemical potential. The freeze-out temperature is found to be universal at the RHIC and LHC and is close to the QCD predicted phase transition temperature, suggesting that the chemical freeze-out occurs soon after the hadronization takes place.

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

    PubMed Central

    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

  2. Field Characterization of Potential Reference Sediments in the Gulf of Mexico: Chemical and Biological Quality

    EPA Science Inventory

    Lewis, Michael A., Jed G. Campbell, Peggy S. Harris, Darrin D. Dantin, Steve S. Foss, Robert L. Quarles, James C. Moore and Cynthia A. Chancy. Submitted. Characterization of Potential Reference Areas in the Gulf of Mexico: Near-Coastal Sediment Chemical and Biological Quality. En...

  3. DEVELOPMENT OF A DIETARY EXPOSURE POTENTIAL MODEL FOR EVALUATING DIETARY EXPOSURE TO CHEMICAL RESIDUES IN FOOD

    EPA Science Inventory

    The Dietary Exposure Potential Model (DEPM) is a computer-based model developed for estimating dietary exposure to chemical residues in food. The DEPM is based on food consumption data from the 1987-1988 Nationwide Food Consumption Survey (NFCS) administered by the United States ...

  4. Susceptibility based upon Chemical Interaction with Disease Processes: Potential Implications for Risk Assessment

    EPA Science Inventory

    One of the challenges facing toxicology and risk assessment is that numerous host and environmental factors may modulate vulnerability and risk. An area of increasing interest is the potential for chemicals to interact with background aging and disease processes, an interaction...

  5. MAMMALIAN SCREENING ASSAYS FOR THE DETECTION OF POTENTIAL ENDOCRINE DISRUPTING CHEMICALS WITH AN EMPHASIS ON MALES

    EPA Science Inventory

    MAMMALIAN SCREENING ASSAYS FOR THE DETECTION OF POTENTIAL
    ENDOCRINE DISRUPTING CHEMICALS WITH AN EMPHASIS ON MALES.
    Authors: L E Gray 1 , J Furr 1 , M G Price 2 , C J Wolf 3 and J S Ostby 1
    Institutions: 1. Endocrinology Branch, Reproductive Toxicology Division, NH...

  6. Dopant gas effect on silicon chemical vapor depositions: A surface potential model

    NASA Technical Reports Server (NTRS)

    Chang, C. A.

    1975-01-01

    A surface potential model is proposed to consistently explain the known dopant gas effects on silicon chemical vapor deposition. This model predicts that the effects of the same dopant gases on the diamond deposition rate using methane and carbon tetrachloride should be opposite and similar to those of silane, respectively. Available data are in agreement with this prediction.

  7. Iso-chemical potential trajectories in the P-T plane for He II

    NASA Technical Reports Server (NTRS)

    Maytal, B.; Nissen, J. A.; Van Sciver, S. W.

    1990-01-01

    Trajectories of constant chemical potential in the P-T plane serve as an integral formulation of London's equation. The trajectories are useful for analysis and synthesis of fountain effect pump performance. A family of trajectories is generated from available numerical codes.

  8. Estimating the Potential Toxicity of Chemicals Associated with Hydraulic Fracturing Operations Using Quantitative Structure-Activity Relationship Modeling

    EPA Pesticide Factsheets

    Researchers facilitated evaluation of chemicals that lack chronic oral toxicity values using a QSAR model to develop estimates of potential toxicity for chemicals used in HF fluids or found in flowback or produced water

  9. Excess chemical potential of small solutes across water--membrane and water--hexane interfaces

    NASA Technical Reports Server (NTRS)

    Pohorille, A.; Wilson, M. A.

    1996-01-01

    The excess chemical potentials of five small, structurally related solutes, CH4, CH3F, CH2F2, CHF3, and CF4, across the water-glycerol 1-monooleate bilayer and water-hexane interfaces were calculated at 300, 310, and 340 K using the particle insertion method. The excess chemical potentials of nonpolar molecules (CH4 and CF4) decrease monotonically or nearly monotonically from water to a nonpolar phase. In contrast, for molecules that possess permanent dipole moments (CH3F, CH2F, and CHF3), the excess chemical potentials exhibit an interfacial minimum that arises from superposition of two monotonically and oppositely changing contributions: electrostatic and nonelectrostatic. The nonelectrostatic term, dominated by the reversible work of creating a cavity that accommodates the solute, decreases, whereas the electrostatic term increases across the interface from water to the membrane interior. In water, the dependence of this term on the dipole moment is accurately described by second order perturbation theory. To achieve the same accuracy at the interface, third order terms must also be included. In the interfacial region, the molecular structure of the solvent influences both the excess chemical potential and solute orientations. The excess chemical potential across the interface increases with temperature, but this effect is rather small. Our analysis indicates that a broad range of small, moderately polar molecules should be surface active at the water-membrane and water-oil interfaces. The biological and medical significance of this result, especially in relation to the mechanism of anesthetic action, is discussed.

  10. Exchange repulsive potential adaptable for electronic structure changes during chemical reactions

    SciTech Connect

    Yokogawa, D.

    2015-04-28

    Hybrid methods combining quantum mechanical (QM) and classical calculations are becoming important tools in chemistry. The popular approach to calculate the interaction between QM and classical calculations employs interatomic potentials. In most cases, the interatomic potential is constructed of an electrostatic (ES) potential and a non-ES potential. Because QM treatment is employed in the calculation of the ES potential, the electronic change can be considered in this ES potential. However, QM treatment of the non-ES potential is difficult because of high computational cost. To overcome this difficulty of evaluating the non-ES potential, we proposed an exchange repulsive potential as the main part of the non-ES potential on the basis of a QM approach. This potential is independent of empirical parameters and adaptable for electronic structure. We combined this potential with the reference interaction site model self-consistent field explicitly including spatial electron density distribution and successfully applied it to the chemical reactions in aqueous phase.

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

    PubMed Central

    Kanchiswamy, Chidananda Nagamangala; Malnoy, Mickael; Maffei, Massimo E.

    2015-01-01

    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 by describing microbial–plants and microbial–microbial interactions. Furthermore, we discuss MVOCs role in inducing phenotypic plant responses and their potential physiological effects on crops. Finally, we analyze potential and actual limitations for MVOC use and deployment in field conditions as a sustainable strategy for improving productivity and reducing pesticide use. PMID:25821453

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

    PubMed

    Kanchiswamy, Chidananda Nagamangala; Malnoy, Mickael; Maffei, Massimo E

    2015-01-01

    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 by describing microbial-plants and microbial-microbial interactions. Furthermore, we discuss MVOCs role in inducing phenotypic plant responses and their potential physiological effects on crops. Finally, we analyze potential and actual limitations for MVOC use and deployment in field conditions as a sustainable strategy for improving productivity and reducing pesticide use.

  13. Intrinsic Clearance of Xenobiotic Chemicals by Liver Microsomes: Assessment of Trophic Magnification Potentials.

    PubMed

    Guomao, Zheng; Yi, Wan; Jianying, Hu

    2016-06-21

    The use of trophic magnification factors (TMFs) to characterize the bioaccumulation potentials of chemicals was encouraged; however, the method for the assessment of trophic magnification potentials is still lacking. We optimized the in vitro assays used for the measurement of intrinsic clearance in liver microsomes by incorporating benzo[a]pyrene (B(a)P) as a benchmark compound. The intrinsic clearance of 40 compounds was then measured in microsomes from fish (weevers) and birds (quail); the characteristics of the trophic transfer of these 40 compounds were previously investigated in an aquatic food web in Bohai in northern China. Chemicals that are biotransformed at a rate similar to or higher than that of B[a]P in the microsomes of both weevers and quail (in vitro intrinsic clearance values, CL; CL/CLB[a]P: 0.1 to 2.4) generally exhibited no significant trophic magnification or dilution in the food web (TMF ≈ 1 or < 1), whereas chemicals that are biotransformed at extremely slow rates compared with B[a]P (CL/CLB[a]P: 0 to 0.2) showed significant trophic magnification in the food web (TMF > 1). The in vitro intrinsic clearance values of the target chemicals were found to be consistent with their respective trophic transfer behavior in the aquatic food web. Significant negative correlations were also found between the TMFs and the intrinsic clearance values of all target chemicals obtained in microsomes from both weevers and quail. Multiple linear regression analysis showed that biotransformation rates (CL/CLB[a]P) are a more important factor compared with the lipophilicity of the chemicals (log Kow) in the assessment of the trophic magnification of chemicals in the aquatic food web.

  14. Sonochemistry: what potential for conversion of lignocellulosic biomass into platform chemicals?

    PubMed

    Chatel, Gregory; De Oliveira Vigier, Karine; Jérôme, François

    2014-10-01

    This Review focuses on the use of ultrasound to produce chemicals from lignocellulosic biomass. However, the question about the potential of sonochemistry for valorization/conversion of lignocellulosic biomass into added-value chemicals is rather conceptual. Until now, this technology has been mainly used for the production of low-value chemicals such as biodiesel or as simple method for pretreatment or extraction. According to preliminary studies reported in literature, access to added-value chemicals can be easily and sometimes solely obtained by the use of ultrasound. The design of sonochemical parameters offers many opportunities to develop new eco-friendly and efficient processes. The goal of this Review is to understand why the use of ultrasound is focused rather on pretreatment or extraction of lignocellulosic biomass rather than on the production of chemicals and to understand, through the reported examples, which directions need to be followed to favor strategies based on ultrasound-assisted production of chemicals from lignocellulosic biomass. We believe that ultrasound-assisted processes represent an innovative approach and will create a growing interest in academia but also in the industry in the near future. Based on the examples reported in the literature, we critically discuss how sonochemistry could offer new strategies and give rise to new results in lignocellulosic biomass valorization.

  15. Screening chemicals for the potential to be persistent organic pollutants: a case study of Arctic contaminants.

    PubMed

    Brown, Trevor N; Wania, Frank

    2008-07-15

    A large and ever-increasing number of chemicals are used in commerce, and researchers and regulators have struggled to ascertain that these chemicals do not threaten human health or cause environmental or ecological damage. The presence of persistent organic pollutants (POPs) in remote environments such as the Arctic is of special concern and has international regulatory implications. Responding to the need for a way to identify chemicals of high concern, a methodology has been developed which compares experimentally measured properties, or values predicted from chemical structure alone, to a set of screening criteria. These criteria include partitioning properties that allow for accumulation in the physical Arctic environment and in the Arctic human food chain, and resistance to atmospheric oxidation. Atthe same time we quantify the extent of structural resemblance to a group of known Arctic contaminants. Comparison of the substances that are identified by a mechanistic description of the processes that lead to Arctic contamination with those substances that are structurally similar to known Arctic contaminants reveals the strengths and limitations of either approach. Within a data set of more than 100,000 distinct industrial chemicals, the methodology identifies 120 high production volume chemicals which are structurally similarto known Arctic contaminants and/or have partitioning properties that suggest they are potential Arctic contaminants.

  16. Constraining the Symmetry Energy:. a Journey in the Isospin Physics from Coulomb Barrier to Deconfinement

    NASA Astrophysics Data System (ADS)

    di Toro, M.; Colonna, M.; Greco, V.; Ferini, G.; Rizzo, C.; Rizzo, J.; Baran, V.; Gaitanos, T.; Prassa, V.; Wolter, H. H.; Zielinska-Pfabe, M.

    Heavy Ion Collisions (HIC) represent a unique tool to probe the in-medium nuclear interaction in regions away from saturation. In this work we present a selection of reaction observables in dissipative collisions particularly sensitive to the isovector part of the interaction, i.e.to the symmetry term of the nuclear Equation of State (EoS). At low energies the behavior of the symmetry energy around saturation influences dissipation and fragment production mechanisms. We will first discuss the recently observed Dynamical Dipole Radiation, due to a collective neutron-proton oscillation during the charge equilibration in fusion and deep-inelastic collisions. Important Iso - EOS are stressed. Reactions induced by unstable 132Sn beams appear to be very promising tools to test the sub-saturation Isovector EoS. New Isospin sensitive observables are also presented for deep-inelastic, fragmentation collisions and Isospin equilibration measurements (Imbalance Ratios). The high density symmetry term can be derived from isospin effects on heavy ion reactions at relativistic energies (few AGeV range), that can even allow a "direct" study of the covariant structure of the isovector interaction in the hadron medium. Rather sensitive observables are proposed from collective flows and from pion/kaon production. The possibility of the transition to a mixed hadron-quark phase, at high baryon and isospin density, is finally suggested. Some signatures could come from an expected "neutron trapping" effect. The importance of studying violent collisions with radioactive beams from low to relativistic energies is finally stressed.

  17. A simulation method for the calculation of chemical potentials in small, inhomogeneous, and dense systems.

    PubMed

    Neimark, Alexander V; Vishnyakov, Aleksey

    2005-06-15

    We present a modification of the gauge cell Monte Carlo simulation method [A. V. Neimark and A. Vishnyakov, Phys. Rev. E 62, 4611 (2000)] designed for chemical potential calculations in small confined inhomogeneous systems. To measure the chemical potential, the system under study is set in chemical equilibrium with the gauge cell, which represents a finite volume reservoir of ideal particles. The system and the gauge cell are immersed into the thermal bath of a given temperature. The size of the gauge cell controls the level of density fluctuations in the system. The chemical potential is rigorously calculated from the equilibrium distribution of particles between the system cell and the gauge cell and does not depend on the gauge cell size. This scheme, which we call a mesoscopic canonical ensemble, bridges the gap between the canonical and the grand canonical ensembles, which are known to be inconsistent for small systems. The ideal gas gauge cell method is illustrated with Monte Carlo simulations of Lennard-Jones fluid confined to spherical pores of different sizes. Special attention is paid to the case of extreme confinement of several molecular diameters in cross section where the inconsistency between the canonical ensemble and the grand canonical ensemble is most pronounced. For sufficiently large systems, the chemical potential can be reliably determined from the mean density in the gauge cell as it was implied in the original gauge cell method. The method is applied to study the transition from supercritical adsorption to subcritical capillary condensation, which is observed in nanoporous materials as the pore size increases.

  18. Calculation of chemical potentials of chain molecules by the incremental gauge cell method.

    PubMed

    Rasmussen, Christopher J; Vishnyakov, Aleksey; Neimark, Alexander V

    2011-12-07

    The gauge cell Monte Carlo method is extended to calculations of the incremental chemical potentials and free energies of linear chain molecules. The method was applied to chains of Lennard-Jones beads with stiff harmonic bonds up to 500 monomers in length. We show that the suggested method quantitatively reproduces the modified Widom particle insertion method of Kumar et al. [S. K. Kumar, I. Szleifer, and A. Z. Panagiotopoulos, Phys. Rev. Lett. 66(22), 2935 (1991)], and is by an order of magnitude more efficient for long chains in terms of the computational time required for the same accuracy of chemical potential calculations. The chain increment ansatz, which suggests that the incremental chemical potential is independent of the chain length, was tested at different temperatures. We confirmed that the ansatz holds only for coils above the θ temperature. Special attention is paid to the effects of the magnitude of adsorption potential and temperature on the behavior of single chains in confinements that are comparable in size with the free chain radius of gyration. At sufficiently low temperatures, the dependence of the incremental chemical potential on the chain length in wetting pores is superficially similar to a capillary condensation isotherm, reflecting monolayer formation following by pore volume filling, as the chain length increases. We find that the incremental gauge cell method is an accurate and efficient technique for calculations of the free energies of chain molecules in bulk systems and nanoconfinements alike. The suggested method may find practical applications, such as modeling polymer partitioning on porous substrates and dynamics of chain translocation into nanopores.

  19. Calculation of chemical potentials of chain molecules by the incremental gauge cell method

    NASA Astrophysics Data System (ADS)

    Rasmussen, Christopher J.; Vishnyakov, Aleksey; Neimark, Alexander V.

    2011-12-01

    The gauge cell Monte Carlo method is extended to calculations of the incremental chemical potentials and free energies of linear chain molecules. The method was applied to chains of Lennard-Jones beads with stiff harmonic bonds up to 500 monomers in length. We show that the suggested method quantitatively reproduces the modified Widom particle insertion method of Kumar et al. [S. K. Kumar, I. Szleifer, and A. Z. Panagiotopoulos, Phys. Rev. Lett. 66(22), 2935 (1991)], 10.1103/PhysRevLett.66.2935, and is by an order of magnitude more efficient for long chains in terms of the computational time required for the same accuracy of chemical potential calculations. The chain increment ansatz, which suggests that the incremental chemical potential is independent of the chain length, was tested at different temperatures. We confirmed that the ansatz holds only for coils above the θ temperature. Special attention is paid to the effects of the magnitude of adsorption potential and temperature on the behavior of single chains in confinements that are comparable in size with the free chain radius of gyration. At sufficiently low temperatures, the dependence of the incremental chemical potential on the chain length in wetting pores is superficially similar to a capillary condensation isotherm, reflecting monolayer formation following by pore volume filling, as the chain length increases. We find that the incremental gauge cell method is an accurate and efficient technique for calculations of the free energies of chain molecules in bulk systems and nanoconfinements alike. The suggested method may find practical applications, such as modeling polymer partitioning on porous substrates and dynamics of chain translocation into nanopores.

  20. The protoelectric potential map (PPM): an absolute two-dimensional chemical potential scale for a global understanding of chemistry.

    PubMed

    Radtke, Valentin; Himmel, Daniel; Pütz, Katharina; Goll, Sascha K; Krossing, Ingo

    2014-04-07

    We introduce the protoelectric potential map (PPM) as a novel, two-dimensional plot of the absolute reduction potential (peabs scale) combined with the absolute protochemical potential (Brønsted acidity: pHabs scale). The validity of this thermodynamically derived PPM is solvent-independent due to the scale zero points, which were chosen as the ideal electron gas and the ideal proton gas at standard conditions. To tie a chemical environment to these reference states, the standard Gibbs energies for the transfer of the gaseous electrons/protons to the medium are needed as anchor points. Thereby, the thermodynamics of any redox, acid-base or combined system in any medium can be related to any other, resulting in a predictability of reactions even over different media or phase boundaries. Instruction is given on how to construct the PPM from the anchor points derived and tabulated with this work. Since efforts to establish "absolute" reduction potential scales and also "absolute" pH scales already exist, a short review in this field is given and brought into relation to the PPM. Some comments on the electrochemical validation and realization conclude this concept article.

  1. Chemical Composition of Ethanolic Extracts of Some Wild Mushrooms from Tanzania and Their Medicinal Potentials.

    PubMed

    Chelela, Baraka Luca; Chacha, Musa; Matemu, Athanasia

    2016-01-01

    The ethanolic extracts of 5 edible and inedible wild mushrooms collected from the Southern Highlands of Tanzania were characterized by gas chromatography-mass spectrometry. A total of 75 chemical compounds were obtained, mainly fatty acids, carotenoids, alkaloids, phenols, terpernes, steroids, pyranoside, saccharides, and amino acids. Chemical compounds were identified from the ethanolic extract of Russula cellulata, R. kivuensis, Lactarius densifolius, L. gymnocarpoides, and Lactarius sp. In addition, mass spectra of 4 major groups of compounds were also determined. This study confirms the presence of some important bioactive compounds, such as essential fatty acids (oleic and linoleic), amino acids, and carotenoids. The reported chemical profiles give an insight into the use of wild mushrooms as a potential source of bioactive compounds for nutraceuticals and pharmaceuticals.

  2. Risk of hypospadias in relation to maternal occupational exposure to potential endocrine disrupting chemicals

    PubMed Central

    Vrijheid, M; Armstrong, B; Dolk, H; van Tongeren, M; Botting, B

    2003-01-01

    Background: Reported rises in the prevalence of hypospadias and other abnormalities of the male reproductive system may be a result of exposure to endocrine disrupting chemicals. Aims: To analyse the relation between risk of hypospadias and maternal occupation, particularly with regard to exposure to potential endocrine disrupting chemicals (EDCs). Methods: Data (1980–96) from the National Congenital Anomaly System (NCAS) were used to analyse the proportion of all congenital anomaly cases (n = 35 962) which were notified with hypospadias (n = 3471) by occupational codes (348 individual job titles) and by categories of exposure to potential EDCs from a job exposure matrix. Results: Five individual occupations (of 348) showed nominally statistically significant excesses, none of which had possible or probable exposure to potential EDCs. Odds ratios for "possible" or "probable" compared to "unlikely" exposure to potential EDCs did not show statistically significant increases in any of the EDC categories after adjustment for social class of the mother and father, nor was there evidence of an upward trend in risk with likelihood of exposure. In the 1992–96 time period odds ratios were increased for hairdressers (the largest group exposed to potential EDCs) and for probable exposure to phthalates (of which hairdressers form the largest group) before social class adjustment. Conclusions: There was little evidence for a relation between risk of hypospadias and maternal occupation or occupational exposure to potential EDCs, but as the exposure classification was necessarily crude, these findings should be interpreted with caution. PMID:12883014

  3. Surface tension, surface energy, and chemical potential due to their difference.

    PubMed

    Hui, C-Y; Jagota, A

    2013-09-10

    It is well-known that surface tension and surface energy are distinct quantities for solids. Each can be regarded as a thermodynamic property related first by Shuttleworth. Mullins and others have suggested that the difference between surface tension and surface energy cannot be sustained and that the two will approach each other over time. In this work we show that in a single-component system where changes in elastic energy can be neglected, the chemical potential difference between the surface and bulk is proportional to the difference between surface tension and surface energy. By further assuming that mass transfer is driven by this chemical potential difference, we establish a model for the kinetics by which mass transfer removes the difference between surface tension and surface energy.

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

    PubMed Central

    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

  5. Chemical-potential route: a hidden Percus-Yevick equation of state for hard spheres.

    PubMed

    Santos, Andrés

    2012-09-21

    The chemical potential of a hard-sphere fluid can be expressed in terms of the contact value of the radial distribution function of a solute particle with a diameter varying from zero to that of the solvent particles. Exploiting the explicit knowledge of such a contact value within the Percus-Yevick theory, and using standard thermodynamic relations, a hitherto unknown Percus-Yevick equation of state, p/ρk(B)T = -(9/η) ln(1-η)-(16-31η)/2(1-η)(2), is unveiled. This equation of state turns out to be better than the one obtained from the conventional virial route. Interpolations between the chemical-potential and compressibility routes are shown to be more accurate than the widely used Carnahan-Starling equation of state. The extension to polydisperse hard-sphere systems is also presented.

  6. Chemical compounds toxic to invertebrates isolated from marine cyanobacteria of potential relevance to the agricultural industry.

    PubMed

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

    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.

  7. Use of genotoxicity tests in a TIE to identify chemicals potentially affecting human health

    SciTech Connect

    Goudey, J.S.; Shaw, R.D.; Swanson, S.M.; Nadeau, S.

    1995-12-31

    Imperial Oil operates a sour gas processing plant in southern Alberta that has, for the past several years, been the focus of considerable public and regulatory concern over perceived contamination of soils and groundwater on a nearby ranch. Elevated concentrations of DOC ({approximately}140 mg/L) have been received in groundwater underlying the plant site. Two process-related chemicals, sulfolane and diisopropanolamine (DIPA), had been previously identified as the primary components of the DOC plume, although the chemicals associated with 30% of the DOC could not be identified. A risk assessment was initiated in 1994 to determine whether off-site migration of sulfolane and DIPA or of other unidentified contaminants poses a risks to human health and/or ecological receptors. One component of the risk assessment included conducting a TIE to help identify the chemical(s) in contaminated groundwater underlying the gas plant that might adversely affect human health. Three endpoints were utilized in the TIE: MicroTox, SOS-Chromotest and the Ames test. MicroTox was used since it exhibited a response to whole groundwater from the site, while the genotoxicity tests were used because DIPA reportedly causes a response in the Ames test and because of the concern over potential human health affects arising from other unidentified contaminants. Results of the TIE indicated that the chemicals causing the toxicity in the groundwater sample were water soluble compounds, with similar characteristics to the process chemicals used at the gas plant and detected at high concentrations in groundwater from the plant site. These results provided additional evidence to help focus the risk assessment on the chemicals sulfolane and diisopropanolamine.

  8. Stream geochemistry, chemical weathering and CO 2 consumption potential of andesitic terrains, Dominica, Lesser Antilles

    NASA Astrophysics Data System (ADS)

    Goldsmith, Steven T.; Carey, Anne E.; Johnson, Brent M.; Welch, Susan A.; Lyons, W. Berry; McDowell, William H.; Pigott, Jeffrey S.

    2010-01-01

    Recent studies of chemical weathering of andesitic-dacitic material on high-standing islands (HSIs) have shown these terrains have some of the highest observed rates of chemical weathering and associated CO 2 consumption yet reported. However, the paucity of stream gauge data in many of these terrains has limited determination of chemical weathering product fluxes. In July 2006 and March 2008, stream water samples were collected and manual stream gauging was performed in watersheds throughout the volcanic island of Dominica in the Lesser Antilles. Distinct wet and dry season solute concentrations reveal the importance of seasonal variations on the weathering signal. A cluster analysis of the stream geochemical data shows the importance of parent material age on the overall delivery of solutes. Observed Ca:Na, HCO 3:Na and Mg:Na ratios suggest crystallinity of the parent material may also play an important role in determining weathering fluxes. From total dissolved solids concentrations and mean annual discharge calculations we calculate chemical weathering yields of (6-106 t km -2 a -1), which are similar to those previously determined for basalt terrains. Silicate fluxes (3.1-55.4 t km -2 a -1) and associated CO 2 consumption (190-1575 × 10 3 mol km -2 a -1) determined from our study are among the highest determined to date. The calculated chemical fluxes from our study confirm the weathering potential of andesitic-dacitic terrains and that additional studies of these terrains are warranted.

  9. Chemical potential of water from measurements of optic axial angle of zeolites

    USGS Publications Warehouse

    Donald, Eberlein G.; Christ, C.L.

    1968-01-01

    Values of the uncorrected optic axial angle (2H??) of a crystal of the calcium zeolite stellerite (CaAl2Si7O 18 ?? 7H2O) immersed in calcium chloride solutions of known activity of water (aw) are directly proportional to log aw. A general relationship between the chemical potential of water in the crystal and the optic axial angle is obeyed.

  10. Electrodynamics at non-zero temperature, chemical potential and Bose condensate

    SciTech Connect

    Dolgov, Alexander D.; Lepidi, Angela; Piccinelli, Gabriella E-mail: lepidi@fe.infn.it

    2009-02-15

    Electrodynamics of charged scalar bosons and spin 1/2 fermions is studied at non-zero temperature, chemical potentials, and possible Bose condensate of the charged scalars. Debye screening length, plasma frequency, and the photon dispersion relation are calculated. It is found that in presence of the condensate the time-time component of the photon polarization operator in the first order in electric charge squared acquires infrared singular parts proportional to inverse powers of the spatial photon momentum k.

  11. Quantum origins of the Iczkowski-Margrave model of chemical potential

    SciTech Connect

    Valone, Steven M

    2010-01-01

    Charge flow in materials is controlled at the atomistic level through some model of the chemical potential, such as the Iczkowski-Margrave (IM) model. This model is built largely on heuristic arguments. Here a model Hamiltonian is constructed at the atomistic level commensurate with the IM model. Essential properties of the model Hamiltonian are presented, including a possible revision of the charge dependence in the IM model. Transitional properties of the model are shown to be central to regulating charge flow.

  12. Use of terrestrial field studies in the derivation of bioaccumulation potential of chemicals.

    PubMed

    van den Brink, Nico W; Arblaster, Jennifer A; Bowman, Sarah R; Conder, Jason M; Elliott, John E; Johnson, Mark S; Muir, Derek C G; Natal-da-Luz, Tiago; Rattner, Barnett A; Sample, Bradley E; Shore, Richard F

    2016-01-01

    Field-based studies are an essential component of research addressing the behavior of organic chemicals, and a unique line of evidence that can be used to assess bioaccumulation potential in chemical registration programs and aid in development of associated laboratory and modeling efforts. To aid scientific and regulatory discourse on the application of terrestrial field data in this manner, this article provides practical recommendations regarding the generation and interpretation of terrestrial field data. Currently, biota-to-soil-accumulation factors (BSAFs), biomagnification factors (BMFs), and bioaccumulation factors (BAFs) are the most suitable bioaccumulation metrics that are applicable to bioaccumulation assessment evaluations and able to be generated from terrestrial field studies with relatively low uncertainty. Biomagnification factors calculated from field-collected samples of terrestrial carnivores and their prey appear to be particularly robust indicators of bioaccumulation potential. The use of stable isotope ratios for quantification of trophic relationships in terrestrial ecosystems needs to be further developed to resolve uncertainties associated with the calculation of terrestrial trophic magnification factors (TMFs). Sampling efforts for terrestrial field studies should strive for efficiency, and advice on optimization of study sample sizes, practical considerations for obtaining samples, selection of tissues for analysis, and data interpretation is provided. Although there is still much to be learned regarding terrestrial bioaccumulation, these recommendations provide some initial guidance to the present application of terrestrial field data as a line of evidence in the assessment of chemical bioaccumulation potential and a resource to inform laboratory and modeling efforts.

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

    PubMed

    Qin, Sanbo; Zhou, Huan-Xiang

    2016-08-25

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

  14. Use of terrestrial field studies in the derivation of bioaccumulation potential of chemicals

    USGS Publications Warehouse

    van den Brink, Nico W.; Arblaster, Jennifer A.; Bowman, Sarah R.; Conder, Jason M.; Elliott, John E.; Johnson, Mark S.; Muir, Derek C.G.; Natal-da-Luz, Tiago; Rattner, Barnett A.; Sample, Bradley E.; Shore, Richard F.

    2016-01-01

    Field-based studies are an essential component of research addressing the behavior of organic chemicals, and a unique line of evidence that can be used to assess bioaccumulation potential in chemical registration programs and aid in development of associated laboratory and modeling efforts. To aid scientific and regulatory discourse on the application of terrestrial field data in this manner, this article provides practical recommendations regarding the generation and interpretation of terrestrial field data. Currently, biota-to-soil-accumulation factors (BSAFs), biomagnification factors (BMFs), and bioaccumulation factors (BAFs) are the most suitable bioaccumulation metrics that are applicable to bioaccumulation assessment evaluations and able to be generated from terrestrial field studies with relatively low uncertainty. Biomagnification factors calculated from field-collected samples of terrestrial carnivores and their prey appear to be particularly robust indicators of bioaccumulation potential. The use of stable isotope ratios for quantification of trophic relationships in terrestrial ecosystems needs to be further developed to resolve uncertainties associated with the calculation of terrestrial trophic magnification factors (TMFs). Sampling efforts for terrestrial field studies should strive for efficiency, and advice on optimization of study sample sizes, practical considerations for obtaining samples, selection of tissues for analysis, and data interpretation is provided. Although there is still much to be learned regarding terrestrial bioaccumulation, these recommendations provide some initial guidance to the present application of terrestrial field data as a line of evidence in the assessment of chemical bioaccumulation potential and a resource to inform laboratory and modeling efforts.

  15. The response of the polarized Fermi mixture to an artificial vector potential: The interaction strength and imbalance chemical potential effects

    NASA Astrophysics Data System (ADS)

    Ebrahimian, N.; Safiee, Z.

    2017-03-01

    We consider a polarized Fermi mixture (with normal-superfluid phase separation), subjected to artificial vector potential. We concentrate on the BCS regime with various interaction strengths and numerically obtain the polarisability of the system. We obtain the functional dependence of the polarisability of the system on frequency and the relevant physical parameters, namely the interaction strength, the mass ratio, the average and imbalance chemical potentials. Also, we find the special frequency (ωs), for which the rate of the response of system to the potential is changed and the cut-off frequency (ωcutoff), for which the response starts to become infinity. We investigate the behavior of the curves of polarisability versus proper physical parameters for ω <ωs and ωs < ω <ωcutoff at a nonzero temperature and interpret the existence of special and cut-off frequencies via the propagator concept (of particles or holes). Also, we offer the explanation of the minimum energy required for the occurrence of the pair-breaking process and the existence of the cut-off frequency, which is different with respect to the conventional superfluid Fermi gas, and is related to the relevant physical parameters. Finally, the system's response can be controlled by relevant physical parameters, such as interaction strength.

  16. Potential Inhibitory Influence of miRNA 210 on Regulatory T Cells during Epicutaneous Chemical Sensitization

    PubMed Central

    Long, Carrie Mae; Lukomska, Ewa; Marshall, Nikki B.; Nayak, Ajay; Anderson, Stacey E.

    2016-01-01

    Toluene diisocyanate (TDI) is a potent low molecular weight chemical sensitizer and a leading cause of chemical-induced occupational asthma. The regulatory potential of microRNAs (miRNAs) has been recognized in a variety of disease states, including allergic disease; however, the roles of miRNAs in chemical sensitization are largely unknown. In a previous work, increased expression of multiple miRNAs during TDI sensitization was observed and several putative mRNA targets identified for these miRNAs were directly related to regulatory T-cell (Treg) differentiation and function including Foxp3 and Runx3. In this work, we show that miR-210 expression is increased in the mouse draining lymph node (dLN) and Treg subsets following dermal TDI sensitization. Alterations in dLN mRNA and protein expression of Treg related genes/putative miR-210 targets (foxp3, runx3, ctla4, and cd25) were observed at multiple time points following TDI exposure and in ex vivo systems. A Treg suppression assay, including a miR-210 mimic, was utilized to investigate the suppressive ability of Tregs. Cells derived from TDI sensitized mice treated with miR-210 mimic had less expression of miR-210 compared to the acetone control suggesting other factors, such as additional miRNAs, might be involved in the regulation of the functional capabilities of these cells. These novel findings indicate that miR-210 may have an inhibitory role in Treg function during TDI sensitization. Because the functional roles of miRNAs have not been previously elucidated in a model of chemical sensitization, these data contribute to the understanding of the potential immunologic mechanisms of chemical induced allergic disease. PMID:28035981

  17. Use of trophic magnification factors and related measures to characterize bioaccumulation potential of chemicals.

    PubMed

    Conder, Jason M; Gobas, Frank A P C; Borgå, Katrine; Muir, Derek C G; Powell, David E

    2012-01-01

    Recent technical workgroups have concluded that trophic magnification factors (TMFs) are useful in characterizing the bioaccumulation potential of a chemical, because TMFs provide a holistic measure of biomagnification in food webs. The objectives of this article are to provide a critical analysis of the application of TMFs for regulatory screening for bioaccumulation potential, and to discuss alternative methods for supplementing TMFs and assessing biomagnification in cases where insufficient data are available to determine TMFs. The general scientific consensus is that chemicals are considered bioaccumulative if they exhibit a TMF > 1. However, comparison of study-derived TMF estimates to this threshold value should be based on statistical analyses such that variability is quantified and false positive and false negative errors in classification of bioaccumulation potential are minimized. An example regulatory decision-making framework is presented to illustrate the use of statistical power analyses to minimize assessment errors. Suggestions for considering TMF study designs and TMFs obtained from multiple studies are also provided. Alternative bioaccumulation metrics are reviewed for augmenting TMFs and for substituting in situations in which field data for deriving TMFs are unavailable. Field-derived, trophic level-normalized biomagnification factors (BMF(TL) s), biota-sediment accumulation factors (BSAF(TL) s), and bioaccumulation factors (BAF(TL) s) are recommended if data are available, because these measures are most closely related to the biomagnification processes characterized by TMFs. Field- and laboratory-derived BAFs and bioconcentration factors are generally less accurate in predicting biomagnification. However, bioconcentration factors and BAFs remain useful for characterizing bioaccumulation as a result of the transfer of chemicals from abiotic environmental compartments to lower trophic levels. Modeling that incorporates available laboratory

  18. The potential of asteroseismology for probing the core chemical stratification in white dwarf stars

    NASA Astrophysics Data System (ADS)

    Giammichele, N.; Charpinet, S.; Brassard, P.; Fontaine, G.

    2017-02-01

    Context. The details of the C/O core structure in white dwarf stars has mostly remained inaccessible to the technique of asteroseismology, despite several attempts carried out in the past. Aims: We aim to re-assess the potential of asteroseismology for probing the chemical stratification in white dwarf cores, in light of new highly efficient tools recently developed for that purpose. Methods: Using the forward modeling approach and a new parameterization for the core chemical stratification in ZZ Ceti stars, we tested several situations typical of the usually limited constraints available, such as small numbers of observed independent modes, to carry out asteroseismology of these stars. Results: We find that, even with a limited number of modes, the core chemical stratification (in particular, the location of the steep chemical transitions expected in the oxygen profile) can be determined quite precisely due to the significant sensitivity of some confined modes to partial reflexion (trapping) effects. These effects are similar to the well known trapping induced by the shallower chemical transitions at the edge of the core and at the bottom of the H-rich envelope. We also find that success to unravel the core structure depends on the information content of the available seismic data. In some cases, it may not be possible to isolate a unique, well-defined seismic solution and the problem remains degenerate. Conclusions: Our results establish that constraining the core chemical stratification in white dwarf stars based solely on asteroseismology is possible, an opportunity that we have begun to exploit.

  19. Survey of the Anaerobic Biodegradation Potential of Organic Chemicals in Digesting Sludge

    PubMed Central

    Battersby, Nigel S.; Wilson, Valerie

    1989-01-01

    The degradation potential of 77 organic chemicals under methanogenic conditions was examined with an anaerobic digesting sludge from the United Kingdom. Degradation was assessed in terms of net total gas (CH4 plus CO2) produced, expressed as a percentage of the theoretical production (ThGP). The compounds tested were selected from various chemical groups and included substituted phenols and benzoates, pesticides, phthalic acid esters, homocyclic and heterocyclic ring compounds, glycols, and monosubstituted benzenes. The results obtained were in good agreement with published surveys of biodegradability in U.S. digesting sludges and other methanogenic environments. In general, the presence of chloro or nitro groups inhibited anaerobic gas production, while carboxyl and hydroxyl groups facilitated biodegradation. The relationship between substituent position and susceptibility to methanogenic degradation was compound dependent. The following chemicals were completely degraded (≥80% ThGP) at a concentration of 50 mg of carbon per liter: phenol, 2-aminophenol, 4-cresol, catechol, sodium benzoate, 4-aminobenzoic acid, 3-chlorobenzoic acid, phthalic acid, ethylene glycol, diethylene glycol, triethylene glycol, sodium stearate, and quinoline. 3-Cresol, 4-chlorobenzoic acid, dimethyl phthalate, and pyridine were partially degraded. Although the remaining chemicals tested were either persistent or toxic, their behavior may differ at more environmentally realistic chemical-to-biomass ratios. Our findings suggest that biodegradability assessments made with sludge from one source can be extrapolated to sludge from another source with a reasonable degree of confidence and should help in predicting the fate of an organic chemical during the anaerobic digestion of sewage sludge. PMID:16347851

  20. Most Plastic Products Release Estrogenic Chemicals: A Potential Health Problem That Can Be Solved

    PubMed Central

    Yang, Chun Z.; Yaniger, Stuart I.; Jordan, V. Craig; Klein, Daniel J.

    2011-01-01

    Background: Chemicals having estrogenic activity (EA) reportedly cause many adverse health effects, especially at low (picomolar to nanomolar) doses in fetal and juvenile mammals. Objectives: We sought to determine whether commercially available plastic resins and products, including baby bottles and other products advertised as bisphenol A (BPA) free, release chemicals having EA. Methods: We used a roboticized MCF-7 cell proliferation assay, which is very sensitive, accurate, and repeatable, to quantify the EA of chemicals leached into saline or ethanol extracts of many types of commercially available plastic materials, some exposed to common-use stresses (microwaving, ultraviolet radiation, and/or autoclaving). Results: Almost all commercially available plastic products we sampled—independent of the type of resin, product, or retail source—leached chemicals having reliably detectable EA, including those advertised as BPA free. In some cases, BPA-free products released chemicals having more EA than did BPA-containing products. Conclusions: Many plastic products are mischaracterized as being EA free if extracted with only one solvent and not exposed to common-use stresses. However, we can identify existing compounds, or have developed, monomers, additives, or processing agents that have no detectable EA and have similar costs. Hence, our data suggest that EA-free plastic products exposed to common-use stresses and extracted by saline and ethanol solvents could be cost-effectively made on a commercial scale and thereby eliminate a potential health risk posed by most currently available plastic products that leach chemicals having EA into food products. PMID:21367689

  1. Methods of analysis for chemicals that disrupt cellular signaling pathways: risk assessment for potential endocrine disruptors.

    PubMed

    Umezawa, Yoshio; Ozawa, Takeaki; Sato, Moritoshi; Inadera, Hidekuni; Kaneko, Shuichi; Kunimoto, Manabu; Hashimoto, Shin-ichi

    2005-01-01

    Here we present a basic concept and several examples of methods of analysis for chemicals that disrupt cellular signaling pathways, in view of risk assessment for potential endocrine disrupting chemicals (EDCs). The key cellular signaling pathways include 1) ER/coactivator interaction, 2) AR translocation into the nucleus, 3) ER/NO/sGC/cGMP, 4) ER/Akt, 5) ER/Src, 6)ER/Src/Grb2, and 7) ER/Ca2+/CaM/CaMK pathways. These were visualized in relevant live cells using newly developed fluorescent and bioluminescent probes. Changes in cellular signals were thereby observed in nongenomic pathways of steroid hormones upon treatment of the target cells with steroid hormones and related chemicals. This method of analysis appears to be a rational approach to high-throughput prescreening (HTPS) of biohazardous chemicals, EDCs, in particular. Also described was the screening of gene expression by serial analysis of gene expression and gene chips upon applying EDCs to breast cancer cells, mouse livers, and human neuroblastoma NB-1 cells.

  2. JAHN—A program for representing atomic and nuclear states within an isospin basis

    NASA Astrophysics Data System (ADS)

    Gaigalas, G.; Fritzsche, S.; Gaidamauskas, E.; Kiršanskas, G.; Žalandauskas, T.

    2006-07-01

    A computer program is presented to deal with atomic and nuclear state functions within an isospin-coupled basis. Apart from the classification of the isospin bases states, the program JAHN supports the computation of the corresponding coefficients of fractional parentage as well as of the transformation matrices going from a LS-coupled to an isospin-coupled basis. In the future, these features may facilitate the treatment of atomic systems in order to obtain a deeper insight into the coupling of open-shell atoms and ions. The JAHN program has been designed for interactive work and is distributed as a MAPLE module. Program summaryTitle of program:JAHN Catalogue identifier:ADXA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXA_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:None Computers for which the program is designed: All computers with a valid license of the computer algebra package MAPLE which is a registered trademark of Waterloo Maple Inc. Installations: University of Kassel (Germany) Operating systems under which the program has been tested: Linux 8.1+ Program language used:MAPLE, Release 8 and 9 Memory required to execute with typical data: 30 MB Number of lines in distributed program, including test data, etc.: 38 158 Number of bytes in distributed program, including test data, etc.: 743 689 Distribution format: tar.gz Nature of the physical problem: The accurate computation of atomic (nuclear) properties and level structures requires a good understanding and implementation of the atomic (nuclear) shell model and, hence, a fast and reliable access to its classification, the coefficients of fractional parentage and the coefficients of fractional grandparentage. For open-shell atoms and ions, moreover, a reliable classification of the level structure often requires the knowledge of some transformation matrices in order to find the main components of the wave functions as well as

  3. Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential

    NASA Astrophysics Data System (ADS)

    Kwon, Kideok D.; Newton, Aric G.

    2016-10-01

    The surfaces of clay minerals, which are abundant in atmospheric mineral dust, serve as an important medium to catalyze ice nucleation. The lateral edge surface of 2:1 clay minerals is postulated to be a potential site for ice nucleation. However, experimental investigations of the edge surface structure itself have been limited compared to the basal planes of clay minerals. Density functional theory (DFT) computational studies have provided insights into the pyrophyllite edge surface. Pyrophyllite is an ideal surrogate mineral for the edge surfaces of 2:1 clay minerals as it possesses no or little structural charge. Of the two most-common hydrated edge surfaces, the AC edge, (1 1 0) surface in the monoclinic polytype notation, is predicted to be more stable than the B edge, (0 1 0) surface. These stabilities, however, were determined based on the total energies calculated at 0 K and did not consider environmental effects such as temperature and humidity. In this study, atomistic thermodynamics based on periodic DFT electronic calculations was applied to examine the effects of environmental variables on the structure and thermodynamic stability of the common edge surfaces in equilibrium with bulk pyrophyllite and water vapor. We demonstrate that the temperature-dependent vibrational energy of sorbed water molecules at the edge surface is a significant component of the surface free energy and cannot be neglected when determining the surface stability of pyrophyllite. The surface free energies were calculated as a function of temperature from 240 to 600 K and water chemical potential corresponding to conditions from ultrahigh vacuum to the saturation vapor pressure of water. We show that at lower water chemical potentials (dry conditions), the AC and B edge surfaces possessed similar stabilities; at higher chemical potentials (humid conditions) the AC edge surface was more stable than the B edge surface. At high temperatures, both surfaces showed similar stabilities

  4. Measuring the Chemical Potential of the Martian Regolith to Generate and Sustain Life

    NASA Astrophysics Data System (ADS)

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

    1999-01-01

    A critical component for identifying chemical biosignatures is the ability to assess in-situ the potential of an aqueous geochemical environment to generate and sustain life. On Mars or other solar bodies, in-situ chemical characterization could provide evidence as to whether the chemical composition of the regolith or evaporites in suspected ancient water bodies have been biologically influenced or possess the chemical parameters within which life may have existed, or may still exist. A variety of analytical techniques have been proposed for use in detecting and identify signatures of past or present life. These techniques fall into two groups; visual observation with instruments such as cameras or optical/atomic-force microscopes; or elemental chemical analysis with such instruments as X-ray fluorescence (XRF) and diffraction (XRD), a-proton backscatter (APX), y-ray, Mossbauer, Raman, IR, UV/VIS spectroscopies, gas chromatography (GC), or mass spectrometry (MS). Direct observation of an identifiable lifeform by the first set of instruments in a single sample is highly unlikely, especially for extinct organisms or on the surface. The later instruments can provide vital data as to the elemental mineralogy and geological history of the planet, but are highly inadequate for understanding the chemistry of the planet in terms of indigenous life or interactions with human explorers. Techniques such as XRD, XRF, and APX, provide elemental composition at high limits of detection. Some of this data can be extrapolated or interpolated to provide chemical parameters such as oxidation state or composition. Gas chromatography (GC) without standards and non-specific detectors, has little chance of identifying a mixture of unknown components. Combined with GC or by itself, mass spectrometry (MS) can provide identification of compounds, but in both cases the sample must be appropriately prepared for accurate and reliable analysis. Life as we know it, and probably identify it as

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

    PubMed

    Mundy, William R; Padilla, Stephanie; Breier, Joseph M; Crofton, Kevin M; Gilbert, Mary E; Herr, David W; Jensen, Karl F; Radio, Nicholas M; Raffaele, Kathleen C; Schumacher, Kelly; Shafer, Timothy J; Cowden, John

    2015-01-01

    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 neurotoxicants. As new assays are developed, a "training set" of chemicals is used to evaluate the relevance of individual assays for specific endpoints. Different training sets are necessary for each assay that would comprise a developmental neurotoxicity test battery. In contrast, evaluation of the predictive ability of a comprehensive test battery requires a set of chemicals that have been shown to alter brain development after in vivo exposure ("test set"). Because only a small number of substances have been well documented to alter human neurodevelopment, we have proposed an expanded test set that includes chemicals demonstrated to adversely affect neurodevelopment in animals. To compile a list of potential developmental neurotoxicants, a literature review of compounds that have been examined for effects on the developing nervous system was conducted. The search was limited to mammalian studies published in the peer-reviewed literature and regulatory studies submitted to the U.S. EPA. The definition of developmental neurotoxicity encompassed changes in behavior, brain morphology, and neurochemistry after gestational or lactational exposure. Reports that indicated developmental neurotoxicity was observed only at doses that resulted in significant maternal toxicity or were lethal to the fetus or offspring were not considered. As a basic indication of reproducibility, we only included a chemical if data on its developmental neurotoxicity were available from more than one laboratory (defined as studies originating from laboratories with a different senior investigator). Evidence from human studies was included when available. Approximately 100 developmental neurotoxicity test set chemicals were identified, with 22% having evidence in humans.

  6. Critical end point in the presence of a chiral chemical potential

    NASA Astrophysics Data System (ADS)

    Cui, Z.-F.; Cloët, I. C.; Lu, Y.; Roberts, C. D.; Schmidt, S. M.; Xu, S.-S.; Zong, H.-S.

    2016-10-01

    A class of Polyakov-loop-modified Nambu-Jona-Lasinio models has been used to support a conjecture that numerical simulations of lattice-regularized QCD defined with a chiral chemical potential can provide information about the existence and location of a critical end point in the QCD phase diagram drawn in the plane spanned by baryon chemical potential and temperature. That conjecture is challenged by conflicts between the model results and analyses of the same problem using simulations of lattice-regularized QCD (lQCD) and well-constrained Dyson-Schwinger equation (DSE) studies. We find the conflict is resolved in favor of the lQCD and DSE predictions when both a physically motivated regularization is employed to suppress the contribution of high-momentum quark modes in the definition of the effective potential connected with the Polyakov-loop-modified Nambu-Jona-Lasinio models and the four-fermion coupling in those models does not react strongly to changes in the mean field that is assumed to mock-up Polyakov-loop dynamics. With the lQCD and DSE predictions thus confirmed, it seems unlikely that simulations of lQCD with μ5>0 can shed any light on a critical end point in the regular QCD phase diagram.

  7. NUCLEAR PHYSICS: Equation of State for Isospin Asymmetric Matter of Nucleons and Deltas

    NASA Astrophysics Data System (ADS)

    Lu, Xiao-Hua; Zhang, Ying-Xun; Li, Zhu-Xia; Zhao, Zhi-Xiang

    2008-11-01

    An investigation on the equation of state of the isospin asymmetric, hot, dense matter of nucleons and deltas is performed based on the relativistic mean Geld theory. The QHD-II-type effective Lagrangian extending to the delta degree of freedom is adopted. Our results show that the equation of state is softened due to the inclusion of the delta degree of freedom. The baryon resonance isomer may occur depending on the delta-meson coupling. The results show that the densities for appearing the baryon resonance isomer, the densities for starting softening the equation of state and the extent of the softening depend not only on the temperature, the coupling strengths but also the isospin asymmetry of the baryon matter.

  8. Isospin-symmetry-breaking effects in A∼70 nuclei within beyond-mean-field approach

    SciTech Connect

    Petrovici, A.; Andrei, O.

    2015-02-24

    Particular isospin-symmetry-breaking probes including Coulomb energy differences (CED), mirror energy differences (MED), and triplet energy differences (TED) manifest anomalies in the A∼70 isovector triplets of nuclei. The structure of proton-rich nuclei in the A∼70 mass region suggests shape coexistence and competition between pairing correlations in different channels. Recent results concerning the interplay between isospin-mixing and shape-coexistence effects on exotic phenomena in A∼70 nuclei obtained within the beyond-mean-field complex Excited Vampir variational model with symmetry projection before variation using a realistic effective interaction in a relatively large model space are presented. Excited Vampir predictions concerning the Gamow-Teller β decay to the odd-odd N=Z {sup 66}As and {sup 70}Br nuclei correlated with the pair structure analysis in the T=1 and T=0 channel of the involved wave functions are discussed.

  9. Isospin aspects in nuclear reactions involving Ca beams at 25 MeV/nucleon

    SciTech Connect

    Lombardo, I. Agodi, C.; Alba, R.; Amorini, F.; Anzalone, A.; Auditore, L.; Berceanu, I.; Cardella, G.; Cavallaro, S.; Chatterjee, M. B.; Filippo, E. De; Di Pietro, A.; Figuera, P.; Giuliani, G.; Geraci, E.; Grassi, L.; Grzeszczuk, A.; Han, J.; La Guidara, E.; Lanzalone, G.; and others

    2011-11-15

    Isospin dependence of dynamical and thermodynamical properties observed in reactions {sup 40}Ca+ {sup 40,48}Ca and {sup 40}Ca + {sup 46}Ti at 25 MeV/nucleon has been studied. We used the CHIMERA multi-detector array. Strong isospin effects are seen in the isotopic distributions of light nuclei and in the competition between different reaction mechanisms in semi-central collisions. We will show also preliminary results obtained in nuclear collision {sup 48}Ca + {sup 48}Ca at 25MeV/nucleon, having very high N/Z value in the entrance channel (N/Z = 1.4). The enhancement of evaporation residue production confirms the strong role played by the N/Z degree of freedom in nuclear dynamics.

  10. Isospin effects on light charged particles as probes of nuclear dissipation

    SciTech Connect

    Ye, W.

    2009-07-15

    The multiplicities of postsaddle protons and {alpha} particles of the heavy systems {sup 234}Cf, {sup 240}Cf, {sup 246}Cf, and {sup 240}U as functions of the postsaddle dissipation strength are calculated in the framework of a dynamical Langevin model coupled with a statistical decay model. It is found that with increasing isospin of the Cf system, the sensitivity of the postsaddle proton and {alpha}-particle multiplicity to the dissipation strength decreases substantially, and it disappears for the {sup 240}U system. We suggest that on the experimental side, to accurately probe the postsaddle dissipation strength by measuring the prescission proton and {alpha}-particle multiplicity, it is best to populate heavy compound systems with low isospin.

  11. Isospin decomposition of γN→N* transitions within a dynamical coupled-channels model

    DOE PAGES

    Kamano, Hiroyuki; Nakamura, S. X.; Lee, T. -S. H.; ...

    2016-07-07

    Here, by extending the dynamical coupled-channels analysis performed in our previous work to include the available data of photoproduction of pi mesons off neutrons, the transition amplitudes for the photoexcitation of the neutron-to-nucleon resonances, γn → N*, at the resonance pole positions are determined. The combined fits to the data for both the proton- and neutron-target reactions also revise our results for the resonance pole positions and the γp → N* transition amplitudes. Our results allow an isospin decomposition of the γN → N* transition amplitudes for the isospin I = 1/2 N* resonances, which is necessary for testing hadronmore » structure models and gives crucial inputs for constructing models of neutrino-induced reactions in the nucleon resonance region.« less

  12. TANK VAPOR CHEMICALS OF POTENTIAL CONCERN & EXISTING DIRECT READING INSTRUMENTION & PERSONAL PROTECTIVE EQUIPMENT CONSIDERATIONS

    SciTech Connect

    BUTLER, N.K.

    2004-11-01

    This document takes the newly released Industrial Hygiene Chemical Vapor Technical Basis (RPP-22491) and evaluates the chemicals of potential concern (COPC) identified for selected implementation actions by the industrial hygiene organization. This document is not intended as a hazard analysis with recommended controls for all tank farm activities. Not all of the chemicals listed are present in all tanks; therefore, hazard analyses can and should be tailored as appropriate. Detection of each chemical by current industrial hygiene non-specific instrumentation in use at the tank farms is evaluated. Information gaps are identified and recommendations are made to resolve these needs. Of the 52 COPC, 34 can be detected with existing instrumentation. Three additional chemicals could be detected with a photoionization detector (PID) equipped with a different lamp. Discussion with specific instrument manufacturers is warranted. Consideration should be given to having the SapphIRe XL customized for tank farm applications. Other instruments, sampling or modeling techniques should be evaluated to estimate concentrations of chemicals not detected by direct reading instruments. In addition, relative instrument response needs to be factored in to action levels used for direct reading instruments. These action levels should be correlated to exposures to the COPC and corresponding occupational exposure limits (OELs). The minimum respiratory protection for each of the COPC is evaluated against current options. Recommendations are made for respiratory protection based on each chemical. Until exposures are sufficiently quantified and analyzed, the current use of supplied air respiratory protection is appropriate and protective for the COPC. Use of supplied air respiratory protection should be evaluated once a detailed exposure assessment for the COPC is completed. The established tank farm OELs should be documented in the TFC-PLN-34. For chemicals without an established tank farm OEL

  13. Precise Determination of 40Ti Mass by Measuring the 40Sc Isospin Analogue State

    NASA Astrophysics Data System (ADS)

    Liu, Wei-Ping; Hellström, M.; Collatz, R.; Benlliure, J.; Chulkov, L.; Cortina Gil, D.; Farget, F.; Grawe, H.; Z., Hu; Iwasa, N.; Pfützner, M.; Piechaczek, A.; Raabe, R.; Reusen, I.; Roeckl, E.; Vancraeynest, G.; Wöhr, A.

    2001-11-01

    The mass of 40Ti has been determined by using the isobaric multiplet mass equation method. The experimental data of the 40Ti β-decay were used to determine the level of the isospin analogue state of 40Sc. The ground-state mass excess and the QEC value for 40Ti were determined to be -9060+/-12 keV and 11 466 +/- 13 keV, respectively.

  14. Diquarks in the nilpotency expansion of QCD and their role at finite chemical potential

    NASA Astrophysics Data System (ADS)

    Caracciolo, Sergio; Palumbo, Fabrizio

    2012-05-01

    We assume that the most important quark correlations are pairwise at all baryon densities. We introduce correlated pairs by means of Bogoliubov transformations which are functions of time and spatial gauge fields, in the formalism of the transfer matrix with lattice regularization. The dependence on time and gauge fields allows us to enforce gauge invariance and other symmetries in the transformed quantities in the same way as in the original ones. We derive the quark contribution to the free energy at finite chemical potential in a certain approximation. Its expression cannot be evaluated analytically, but it has a definite sign.

  15. Nexus between quantum criticality and the chemical potential pinning in high- Tc cuprates

    NASA Astrophysics Data System (ADS)

    Kopeć, T. K.

    2005-08-01

    For strongly correlated electrons the relation between total number of charge carriers ne and the chemical potential μ reveals for large Coulomb energy the apparently paradoxical pinning of μ within the Mott gap, as observed in high- Tc cuprates. By unraveling consequences of the nontrivial topology of the charge gauge U(1) group and the associated ground state degeneracy we found a close kinship between the pinning of μ and the zero-temperature divergence of the charge compressibility κ˜∂ne/∂μ , which marks a novel quantum criticality governed by topological charges rather than Landau principle of the symmetry breaking.

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

    NASA Technical Reports Server (NTRS)

    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.

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

    PubMed Central

    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

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

    NASA Astrophysics Data System (ADS)

    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.

  19. A new Skyrme energy density functional for a better description of spin-isospin resonances

    SciTech Connect

    Roca-Maza, X.; Colò, G.; Cao, Li-Gang; Sagawa, H.

    2015-10-15

    A correct determination of the isospin and spin-isospin properties of the nuclear effective interaction should lead to an accurate description of the Gamow-Teller resonance (GT), the Spin Dipole Resonance (SDR), the Giant Dipole Resonance (GDR) or the Antianalog Giant Dipole Resonance (AGDR), among others. A new Skyrme energy density functional named SAMi is introduced with the aim of going a step forward in setting the bases for a more precise description of spin-isospin resonances [1, 2]. In addition, we will discuss some new features of our analysis on the AGDR in {sup 208}Pb [3] as compared with available experimental data on this resonance [4, 5, 6], and on the GDR [7]. Such study, guided by a simple yet physical pocket formula, has been developed by employing the so called SAMi-J family of systematically varied interactions. This set of interactions is compatible with experimental data for values of the symmetry energy at saturation J and slope parameter L falling in the ranges 31−33 MeV and 75−95 MeV, respectively.

  20. A new Skyrme energy density functional for a better description of spin-isospin resonances

    NASA Astrophysics Data System (ADS)

    Roca-Maza, X.; Colò, G.; Cao, Li-Gang; Sagawa, H.

    2015-10-01

    A correct determination of the isospin and spin-isospin properties of the nuclear effective interaction should lead to an accurate description of the Gamow-Teller resonance (GT), the Spin Dipole Resonance (SDR), the Giant Dipole Resonance (GDR) or the Antianalog Giant Dipole Resonance (AGDR), among others. A new Skyrme energy density functional named SAMi is introduced with the aim of going a step forward in setting the bases for a more precise description of spin-isospin resonances [1, 2]. In addition, we will discuss some new features of our analysis on the AGDR in 208Pb [3] as compared with available experimental data on this resonance [4, 5, 6], and on the GDR [7]. Such study, guided by a simple yet physical pocket formula, has been developed by employing the so called SAMi-J family of systematically varied interactions. This set of interactions is compatible with experimental data for values of the symmetry energy at saturation J and slope parameter L falling in the ranges 31-33 MeV and 75-95 MeV, respectively.

  1. Isospin Symmetry Breaking within the HLS Model: A Full (rho, omega, phi) Mixing Scheme

    SciTech Connect

    O'Connell, Heath B

    2001-07-16

    We study the way isospin symmetry violation can be generated within the Hidden Local Symmetry (HLS) Model. We show that isospin symmetry breaking effects on pseudoscalar mesons naturally induces correspondingly effects within the physics of vector mesons, through kaon loops. In this way, one recovers all features traditionally expected from {rho}-{omega} mixing and one finds support for the Orsay phase modeling of the e{sup +}e{sup -} {yields} {pi}{sup +}{pi}{sup -} amplitude. We then examine an effective procedure which generates mixing in the whole {rho}, {omega}, {phi} sector of the HLS Model. The corresponding model allows us to account for all two body decays of light mesons accessible to the HLS model in modulus and phase, leaving aside the {rho} {yields} {pi}{pi} and K* {yields} K{pi} modes only, which raise a specific problem. Comparison with experimental data is performed and covers modulus and phase information; this represents 26 physics quantities successfully described with very good fit quality within a constrained model which accounts for SU(3) breaking, nonet symmetry breaking in the pseudoscalar sector and, now, isospin symmetry breaking.

  2. Isospin violation in ϕ, J/ψ, ψ'→ωπ0 via hadronic loops

    NASA Astrophysics Data System (ADS)

    Li, Gang; Zhao, Qiang; Zou, Bing-Song

    2008-01-01

    In this work, we study the isospin-violating decay of ϕ→ωπ0 and quantify the electromagnetic (EM) transitions and intermediate meson exchanges as two major sources of the decay mechanisms. In the EM decays, the present datum status allows a good constraint on the EM decay form factor in the vector meson dominance model, and it turns out that the EM transition can only account for about 1/4˜1/3 of the branching ratio for ϕ→ωπ0. The intermediate meson exchanges, KK¯(K*) (intermediate KK¯ interaction via K* exchanges), KK¯*(K) (intermediate KK¯* rescattering via kaon exchanges), and KK¯*(K*) (intermediate KK¯* rescattering via K* exchanges), which evade the naive Okubo-Zweig-Iizuka rule, serve as another important contribution to the isospin violations. They are evaluated with effective Lagrangians where explicit constraints from experiment can be applied. Combining these three contributions, we obtain results in good agreement with the experimental data. This approach is also extended to J/ψ(ψ')→ωπ0, where we find contributions from the KK¯(K*), KK¯*(K), and KK¯*(K*) loops are negligibly small, and the isospin violation is likely to be dominated by the EM transition.

  3. A decision analysis framework for estimating the potential hazards for drinking water resources of chemicals used in hydraulic fracturing fluids.

    PubMed

    Yost, Erin E; Stanek, John; Burgoon, Lyle D

    2017-01-01

    Despite growing concerns over the potential for hydraulic fracturing to impact drinking water resources, there are limited data available to identify chemicals used in hydraulic fracturing fluids that may pose public health concerns. In an effort to explore these potential hazards, a multi-criteria decision analysis (MCDA) framework was employed to analyze and rank selected subsets of these chemicals by integrating data on toxicity, frequency of use, and physicochemical properties that describe transport in water. Data used in this analysis were obtained from publicly available databases compiled by the United States Environmental Protection Agency (EPA) as part of a larger study on the potential impacts of hydraulic fracturing on drinking water. Starting with nationwide hydraulic fracturing chemical usage data from EPA's analysis of the FracFocus Chemical Disclosure Registry 1.0, MCDAs were performed on chemicals that had either noncancer toxicity values (n=37) or cancer-specific toxicity values (n=10). The noncancer MCDA was then repeated for subsets of chemicals reported in three representative states (Texas, n=31; Pennsylvania, n=18; and North Dakota, n=20). Within each MCDA, chemicals received scores based on relative toxicity, relative frequency of use, and physicochemical properties (mobility in water, volatility, persistence). Results show a relative ranking of these chemicals based on hazard potential, and provide preliminary insight into chemicals that may be more likely than others to impact drinking water resources. Comparison of nationwide versus state-specific analyses indicates regional differences in the chemicals that may be of more concern to drinking water resources, although many chemicals were commonly used and received similar overall hazard rankings. Several chemicals highlighted by these MCDAs have been reported in groundwater near areas of hydraulic fracturing activity. This approach is intended as a preliminary analysis, and represents one

  4. An Investigation of the Potential Uses of Plasma Processing in the United States Chemical Industry

    NASA Astrophysics Data System (ADS)

    Estey, Paul Norman

    This thesis describes a systematic approach to determine the potential for high pressure (thermal) plasma processing in the United States chemical industry. A model was developed that describes the physical inputs and outputs of a plasma-based processing system. This model consists of an empirical model of an electric arc heater and an analytical model of the reaction chamber into which the arc heater gas flows. The reaction chamber model comprises the conservation equations of one-dimensional fluid flow including the effects of chemical kinetics, particle and gas injection, and convective and radiative heat transfer. These complex equations were solved numerically. An engineering economic analysis of the plasma process was performed when favorable results existed for the mass and energy flows to and from the plasma arc heater/reaction chamber model. This analysis was used to determine if the plasma process is or can be competitive with conventional technology. Five cases were studied as examples of plasma -based chemical processing: nitric acid production, hydrogen cyanide synthesis, silicon refining, titanium dioxide production, and reductant gas synthesis from residual fuel oil.

  5. Chemical validation of trypanothione synthetase: a potential drug target for human trypanosomiasis.

    PubMed

    Torrie, Leah S; Wyllie, Susan; Spinks, Daniel; Oza, Sandra L; Thompson, Stephen; Harrison, Justin R; Gilbert, Ian H; Wyatt, Paul G; Fairlamb, Alan H; Frearson, Julie A

    2009-12-25

    In the search for new therapeutics for the treatment of human African trypanosomiasis, many potential drug targets in Trypanosoma brucei have been validated by genetic means, but very few have been chemically validated. Trypanothione synthetase (TryS; EC 6.3.1.9; spermidine/glutathionylspermidine:glutathione ligase (ADP-forming)) is one such target. To identify novel inhibitors of T. brucei TryS, we developed an in vitro enzyme assay, which was amenable to high throughput screening. The subsequent screen of a diverse compound library resulted in the identification of three novel series of TryS inhibitors. Further chemical exploration resulted in leads with nanomolar potency, which displayed mixed, uncompetitive, and allosteric-type inhibition with respect to spermidine, ATP, and glutathione, respectively. Representatives of all three series inhibited growth of bloodstream T. brucei in vitro. Exposure to one of our lead compounds (DDD86243; 2 x EC(50) for 72 h) decreased intracellular trypanothione levels to <10% of wild type. In addition, there was a corresponding 5-fold increase in the precursor metabolite, glutathione, providing strong evidence that DDD86243 was acting on target to inhibit TryS. This was confirmed with wild-type, TryS single knock-out, and TryS-overexpressing cell lines showing expected changes in potency to DDD86243. Taken together, these data provide initial chemical validation of TryS as a drug target in T. brucei.

  6. The international register of potentially toxic chemicals : Challenges of data collection in the field of toxicology.

    PubMed

    Caroli, S; Menditto, A; Chiodo, F

    1996-06-01

    The benefits and drawbacks consequent to the widespread use of chemicals are inextricably interwoven. According to recent estimates, more than 8 million substances are presently known, 70,000 of which are in common use as industrial compounds, pesticides, Pharmaceuticals, food additives, cosmetics and the like. It is estimated that substances used as such will increase annually by 1000 in number. The deleterious consequences deriving from their exploitation pose tremendous challenges to the scientific community for the protection of human health and the environment. Therefore it is of utmost priority to appropriately select valid information generated in this investigation area and to convey it correctly to users. Here, the adoption of the principles of good laboratory practice in experimental activities is essential, as well as the creation of global networks for data exchange on the safe use of chemicals. The structure and goals of the International Register of Potentially Toxic Chemicals (IRPTC, the database of the United Nations Environment Programme) are detailed to give an example of such an undertaking. Seventeen fields are covered,i.e. identifiers, properties and classification, production/trade, production processes, use, pathways into the environment, concentrations, environmental fate tests, environmental fate, chemobiokinetics, mammalian toxicity, special toxicity studies, effects on organisms in the environment, sampling/preparation/analysis, spills, treatment of poisoning, waste management and recommendations/legal mechanisms.

  7. Efficacy of potential chemical control compounds for removing invasive American bullfrogs (Rana catesbeiana).

    PubMed

    Witmer, Gary W; Snow, Nathan P; Moulton, Rachael S

    2015-01-01

    Invasive American bullfrogs [Rana catesbeiana (Lithobates catesbeianus)] are outcompeting and predating on native biota and contributing to reductions in biodiversity worldwide. Current methods for controlling American bullfrogs are incapable of stopping their expansion, thus more cost-effective and broadly applicable methods are needed. Although chemical control compounds have been identified as effective for removing other invasive amphibians, none have been tested for American bullfrogs. Our objective was to expand on previous research and test the efficacy of 10 potential chemical control compounds for removing invasive American bullfrogs. After a dermal spray-application of 4 ml, we found 3 compounds (i.e., chloroxylenol, rotenone with permethrin, and caffeine) at 5-10 % concentrations in water were 100 % lethal for adult American bullfrogs. Chloroxylenol and rotenone with permethrin were fast acting with time-to-death <2 h. This research presents a first-step toward incorporating chemical control as part of integrated pest management strategy for controlling invasive American bullfrogs. Follow-up studies on delivery systems and reducing non-target hazards should ensue with these compounds to confirm their effectiveness and safety for removing invasive American bullfrogs.

  8. Predicting the Absorption Potential of Chemical Compounds through a Deep Learning Approach.

    PubMed

    Shin, Moonshik; Jang, Dongjin; Nam, Hojung; Lee, Kwang Hyung; Lee, Doheon

    2016-02-26

    The human colorectal carcinoma cell line (Caco-2) is a commonly used in-vitro test that predicts the absorption potential of orally administered drugs. In-silico prediction methods, based on the Caco-2 assay data, may increase the effectiveness of the high-throughput screening of new drug candidates. However, previously developed in-silico models that predict the Caco-2 cellular permeability of chemical compounds use handcrafted features that may be dataset-specific and induce over-fitting problems. Deep Neural Network (DNN) generates high-level features based on non-linear transformations for raw features, which provides high discriminant power and, therefore, creates a good generalized model. We present a DNNbased binary Caco-2 permeability classifier. Our model was constructed based on 663 chemical compounds with in-vitro Caco-2 apparent permeability data. 209 molecular descriptors are used for generating the high-level features during DNN model generation. Dropout regularization is applied to solve the over-fitting problem and the non-linear activation. The Rectified Linear Unit (ReLU) is adopted to reduce the vanishing gradient problem. The results demonstrate that the high-level features generated by the DNN are more robust than handcrafted features for predicting the cellular permeability of structurally diverse chemical compounds in Caco-2 cell lines.

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

    PubMed

    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.

  10. Analysis of food packaging UV inks for chemicals with potential to migrate into food simulants.

    PubMed

    Papilloud, S; Baudraz, D

    2002-02-01

    Ultraviolet (UV) inks are an alternative formulation system to the more usual paste or liquid inks (oils or solvents based) that dry mainly by evaporation or penetration into the printed substrate. Based on acrylic acid chemistry, UV inks dry (the exact term is 'curing') by the chemical process of photopolymerization. Their composition (acrylate monomers and oligomers together with photo-initiators) exposed to UV emission lamps on the printing press units enable the transformation of the freshly printed ink layer into a tack-free film. For UV inks intendedfor primary food packaging, special care has to be paid to potential migrating species like small photo-initiator molecules and acrylate monomers not cross-linked in the formed network. The paper presents chromatographic methods to ascertain the level of ink ingredients potentially available to migrate into food simulants (migration tests). GC/MS was employed to quantify the levels of photo-initiators or acrylic esters (acrylates).

  11. Equation of state of sticky-hard-sphere fluids in the chemical-potential route.

    PubMed

    Rohrmann, René D; Santos, Andrés

    2014-04-01

    The coupling-parameter method, whereby an extra particle is progressively coupled to the rest of the particles, is applied to the sticky-hard-sphere fluid to obtain its equation of state in the so-called chemical-potential route (μ route). As a consistency test, the results for one-dimensional sticky particles are shown to be exact. Results corresponding to the three-dimensional case (Baxter's model) are derived within the Percus-Yevick approximation by using different prescriptions for the dependence of the interaction potential of the extra particle on the coupling parameter. The critical point and the coexistence curve of the gas-liquid phase transition are obtained in the μ route and compared with predictions from other thermodynamics routes and from computer simulations. The results show that the μ route yields a general better description than the virial, energy, compressibility, and zero-separation routes.

  12. Spatial Distribution of Oxygen Chemical Potential under Potential Gradients and Theoretical Maximum Power Density with 8YSZ Electrolyte

    PubMed Central

    Lim, Dae-Kwang; Im, Ha-Ni; Song, Sun-Ju

    2016-01-01

    The maximum power density of SOFC with 8YSZ electrolyte as the function of thickness was calculated by integrating partial conductivities of charge carriers under various DC bias conditions at a fixed oxygen chemical potential gradient at both sides of the electrolyte. The partial conductivities were successfully taken using the Hebb-Wagner polarization method as a function of temperature and oxygen partial pressure, and the spatial distribution of oxygen partial pressure across the electrolyte was calculated based on Choudhury and Patterson’s model by considering zero electrode polarization. At positive voltage conditions corresponding to SOFC and SOEC, the high conductivity region was expanded, but at negative cell voltage condition, the low conductivity region near n-type to p-type transition was expanded. In addition, the maximum power density calculated from the current-voltage characteristic showed approximately 5.76 W/cm2 at 700 oC with 10 μm thick-8YSZ, while the oxygen partial pressure of the cathode and anode sides maintained ≈0.21 and 10−22 atm. PMID:26725369

  13. Spatial Distribution of Oxygen Chemical Potential under Potential Gradients and Theoretical Maximum Power Density with 8YSZ Electrolyte.

    PubMed

    Lim, Dae-Kwang; Im, Ha-Ni; Song, Sun-Ju

    2016-01-04

    The maximum power density of SOFC with 8YSZ electrolyte as the function of thickness was calculated by integrating partial conductivities of charge carriers under various DC bias conditions at a fixed oxygen chemical potential gradient at both sides of the electrolyte. The partial conductivities were successfully taken using the Hebb-Wagner polarization method as a function of temperature and oxygen partial pressure, and the spatial distribution of oxygen partial pressure across the electrolyte was calculated based on Choudhury and Patterson's model by considering zero electrode polarization. At positive voltage conditions corresponding to SOFC and SOEC, the high conductivity region was expanded, but at negative cell voltage condition, the low conductivity region near n-type to p-type transition was expanded. In addition, the maximum power density calculated from the current-voltage characteristic showed approximately 5.76 W/cm(2) at 700 (o)C with 10 μm thick-8YSZ, while the oxygen partial pressure of the cathode and anode sides maintained ≈0.21 and 10(-22) atm.

  14. EU alerting and reporting systems for potential chemical public health threats and hazards.

    PubMed

    Orford, R; Crabbe, H; Hague, C; Schaper, A; Duarte-Davidson, R

    2014-11-01

    A number of European and international IT platforms are used to notify competent authorities of new potential chemical exposures. Recently the European Parliament and the Council of European Union adopted new legislation that aims to improve the co-ordinated response to cross border health threats (Decision 1082/2013/EU). The Decision, inter alia, sets provisions on notification, ad hoc monitoring and coordination of public health measures following serious cross border threats to health from biological, chemical and environmental events as well as events that have an unknown origin. The legal instrument applies to all European Union Member States and is comparable to the International Health Regulations in its content, requirements and adoption of a multiple hazards approach. An inter-sectoral and multidisciplinary response to events with potentially dangerous cross border exposure pathways is often required. For example, European Poisons Centres may be aware of cases of toxic exposure to a product and, in parallel, trading standards may be aware of the same product due to a breach of consumer product standards. Whilst both cases would have been recorded for separate purposes in different alerting systems, they relate to the same exposure pathway; therefore a process for linking these records would allow a more robust approach to risk assessment and risk mitigation. The Decision seeks to reconcile this issue for serious threats by linking relevant platforms into one overarching higher level risk management IT platform called the Early Warning Response System (EWRS). This system will serve to link other sectors within the European Commission (EC) to public health (e.g. medicines), as well as other EU agencies and international bodies via co-notification features. Other European alert systems will be linked to EWRS to facilitate information sharing at both the assessment and management levels. This paper provides a timely overview of the main systems run by the EC

  15. Polar/apolar chemical inducers of differentiation of transformed cells: strategies to improve therapeutic potential.

    PubMed Central

    Marks, P A; Breslow, R; Rifkind, R A; Ngo, L; Singh, R

    1989-01-01

    N,N'-Hexamethylenebisacetamide (HMBA) induces transformed cells to differentiate, accompanied by suppression of oncogenicity. Clinical trials have shown that HMBA can cause positive therapeutic responses in some cancer patients, but clinical efficacy may be limited, in part, by dose-related toxicity. Potential improvements in efficacy may be accomplished by changes in the chemical structure of inducing agents and by increasing the sensitivity of tumor cells to inducers of differentiation. We have previously described an approach to improving tumor cell responsiveness to inducing agents. Transformed cell lines that have acquired low levels of resistance to vincristine display a markedly increased sensitivity to HMBA. We now report on a series of hybrid polar/apolar compounds--some of which are as active as HMBA and several of which are significantly more active than HMBA in vitro--whose chemical structures make it likely that they have different pharmacokinetics. Vincristine-resistant murine erythroleukemia cells also are shown to have marked increased sensitivity to these hybrid polar/apolar compounds. Thus these findings suggest potentially useful strategies for the application of polar/apolar inducers of differentiation to the treatment of cancers. These studies also provide approaches to further understanding of the biological process of terminal differentiation. PMID:2762329

  16. Color path integral equation of state of the quark-gluon plasma at nonzero chemical potential

    NASA Astrophysics Data System (ADS)

    Filinov, V. S.; Bonitz, M.; Ivanov, Yu B.; Ilgenfritz, E.-M.; Fortov, V. E.

    2015-04-01

    Based on the constituent quasiparticle model of the quark-gluon plasma (QGP), a color quantum path-integral Monte-Carlo (PIMC) method for calculation of the thermodynamic properties of the QGP is developed. We show that the PIMC method can be used for calculations of the equation of state at zero and non-zero baryon chemical potential not only above but also below the QCD critical temperature. Our results agree with lattice QCD calculations based on a Taylor expansion around zero baryon chemical potential. In our approach the QGP partition function is presented in the form of a color path integral with a relativistic measure replacing the Gaussian one traditionally used in the Feynman-Wiener path integrals. A procedure of sampling color variables according to the SU(3) group Haar measure is used for integration over the color variables. We expect that this approach will be useful to predict additional properties of the QGP that are still unaccesible in lattice QCD.

  17. Quark-meson vertices and pion properties at finite chemical potential

    NASA Astrophysics Data System (ADS)

    Jiang, Yu; Shi, Yuan-Mei; Feng, Hong-Tao; Sun, Wei-Min; Zong, Hong-Shi

    2008-08-01

    Based on the rainbow-ladder approximation of the Dyson-Schwinger equations and the assumption of the analyticity of the quark-meson vertex in the neighborhood of zero chemical potential (μ=0) and neglecting the μ-dependence of the dressed gluon propagator, we use the method of studying the dressed quark propagator at finite chemical potential given in [H. S. Zong, L. Chang, F.Y. Hou, W. M. Sun, and Y. X. Liu, Phys. Rev. C 71, 015205 (2005)] to show that the axial-vector quark-meson vertex at finite μ can be obtained from the corresponding one at μ=0 by a shift of variable: Γ5νj[μ](k,p)=Γ5νj(k~,p), where k and p are the relative and total momentum of the quark-antiquark pair, respectively, and k~=(k→,k4+iμ). Similar relations hold for any other type of quark-meson vertex. This feature would facilitate the numerical calculations of the quark-meson vertex function at finite μ considerably. Based on these results and using the dressed quark propagator at μ=0 proposed in [R. Alkofer, W. Detmold, C. S. Fischer, and P. Maris, Phys. Rev. D 70, 014014 (2004)], we calculate the pion decay constant fπ and the pion mass mπ at finite μ and a comparison of our results with those in the literature is made.

  18. Chemical potential and tunneling in bilayer graphene using double bilayer graphene heterostructures

    NASA Astrophysics Data System (ADS)

    Tutuc, Emanuel

    2015-03-01

    Vertical heterostructures consisting of atomic layers separated by insulators can open a window to explore the role of electron interaction in these materials, otherwise not accessible in single layer devices. We describe here one such heterostructure, consisting of two bilayer graphene flakes separated by a hexagonal boron-nitride dielectric. Using the top layer as a resistively detected Kelvin probe we map the chemical potential of the bottom bilayer graphene as a function of electron density, perpendicular magnetic field, and transverse electric field. At zero magnetic field the chemical potential reveals a strongly non-linear dependence on density, with an electric field induced energy gap at charge neutrality. The data allow a direct measurement of the electric field-induced bandgap at zero magnetic field, the orbital Landau level energies, and the broken symmetry quantum Hall state gaps in high magnetic fields. In samples where the two layers are rotationally aligned the interlayer tunneling current measured as a function of interlayer bias reveals a gate-tunable negative differential resistance thanks to momentum conserving tunneling. Remarkably, the resonance width has a weak temperature dependence in the range 1.5 K to 300 K. Work done in collaboration with K. Lee, B. Fallahazad, S. Kang, J. Xue, D. C. Dillen, K. Kim, L. F. Register, S. K. Banerjee, T. Taniguchi, and K. Watanabe. This work supported by the Office of Naval Research, the Nanoelectronics Research Initiative SWAN center, and Intel Corp.

  19. The antimicrobial potential of ionic liquids: A source of chemical diversity for infection and biofilm control.

    PubMed

    Pendleton, Jack Norman; Gilmore, Brendan F

    2015-08-01

    Although described almost a century ago, interest in ionic liquids has flourished in the last two decades, with significant advances in the understanding of their chemical, physical and biological property sets driving their widespread application across multiple and diverse research areas. Significant progress has been made through the contributions of numerous research groups detailing novel libraries of ionic liquids, often 'task-specific' designer solvents for application in areas as diverse as separation technology, catalysis and bioremediation. Basic antimicrobial screening has often been included as a surrogate indication of the environmental impact of these compounds widely regarded as 'green' solvents. Obviating the biological properties, specifically toxicity, of these compounds has obstructed their potential application as sophisticated designer biocides. A recent tangent in ionic liquids research now aims to harness tuneable biological properties of these compounds in the design of novel potent antimicrobials, recognising their unparalleled flexibility for chemical diversity in a severely depleted antimicrobial arsenal. This review concentrates primarily on the antimicrobial potential of ionic liquids and aims to consolidate contemporary microbiological background information, assessment protocols and future considerations necessary to advance the field in light of the urgent need for antimicrobial innovation.

  20. Potential for the increased efficiency in motors in the chemical and processing industries. Final report

    SciTech Connect

    Pillay, P.

    1996-08-01

    Refineries and chemical plants make up a large portion of the process industry in Louisiana. Detailed surveys of motors and motor loads were done for 2 refineries and 5 chemical plants. In addition, surveys of motor failures were done for 1 refinery and 4 chemical plants. Categories of < 20hp, 20hp--250hp, 250hp--500hp and > 500hp were used to reflect the horsepower ranges sued by utilities nationwide in DSM rebate programs. The 20hp--250hp range being a target for replacement or retrofit scenarios; this is also the horsepower range where users have a choice of energy efficient or standard efficient motors. The data are presented in different graphs to emphasize different characteristics. A raw motor count is given that is an actual count in every hp; this is then organized in the hp ranges listed above. The total horsepower in each category is also given to show the concentration of the plant`s installed hp. the loads are divided into pumps, fans, compressors and others in the case of refineries. in the case of chemical plants, additional categories had to be used, depending on the plant, like agitators, centrifuges etc. A realistic tariff structure is then used to determine the potential for efficiency improvements with the resultant energy, demand and cost savings. The results of metering of motors are then presented. Results of a 50hp motor driving a pump, a 200 hp motor driving a pump, a 100 hp motor driving a fan, and a 30hp motor driving an agitator are included. An examination of variable speed drive efficiency is included, using detailed models of the power electronic devices. 20 refs., 180 figs., 82 tabs.

  1. Transient Receptor Potential Channels Encode Volatile Chemicals Sensed by Rat Trigeminal Ganglion Neurons

    PubMed Central

    Schöbel, Nicole; Beltrán, Leopoldo; Wetzel, Christian Horst; Hatt, Hanns

    2013-01-01

    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. PMID:24205061

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

    PubMed

    Lübbert, Matthias; Kyereme, Jessica; Schöbel, Nicole; Beltrán, Leopoldo; Wetzel, Christian Horst; Hatt, Hanns

    2013-01-01

    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.

  3. Chemical dispersant potentiates crude oil impacts on growth, reproduction, and gene expression in Caenorhabditis elegans.

    PubMed

    Zhang, Yanqiong; Chen, Dongliang; Ennis, Adrien C; Polli, Joseph R; Xiao, Peng; Zhang, Baohong; Stellwag, Edmund J; Overton, Anthony; Pan, Xiaoping

    2013-02-01

    The economic, environmental, and human health impacts of the deepwater horizon (DWH) oil spill have been of significant concern in the general public and among scientists. This study employs parallel experiments to test the effects of crude oil from the DWH oil well, chemical dispersant Corexit 9500A, and dispersant-oil mixture on growth and reproduction in the model organism Caenorhabditis elegans. Both the crude oil and the dispersant significantly inhibited the reproduction of C. elegans. Dose-dependent inhibitions of hatched larvae production were observed in worms exposed to both crude oil and dispersant. Importantly, the chemical dispersant Corexit 9500A potentiated crude oil effects; dispersant-oil mixture induced more significant effects than oil or dispersant-alone exposures. While oil-alone exposure and dispersant-alone exposure have none to moderate inhibitory effects on hatched larvae production, respectively, the mixture of dispersant and oil induced much more significant inhibition of offspring production. The production of hatched larvae was almost completely inhibited by several high concentrations of the dispersant-oil mixture. This suggests a sensitive bioassay for future investigation of oil/dispersant impacts on organisms. We also investigated the effects of crude oil/dispersant exposure at the molecular level by measuring the expressions of 31 functional genes. Results showed that the dispersant and the dispersant-oil mixture induced aberrant expressions of 12 protein-coding genes (cat-4, trxr-2, sdhb-1, lev-8, lin-39, unc-115, prdx-3, sod-1, acr-16, ric-3, unc-68, and acr-8). These 12 genes are associated with a variety of biological processes, including egg-laying, oxidative stress, muscle contraction, and neurological functions. In summary, the toxicity potentiating effect of chemical dispersant must be taken into consideration in future crude oil cleanup applications.

  4. Evaluation of in silico tools to predict the skin sensitization potential of chemicals.

    PubMed

    Verheyen, G R; Braeken, E; Van Deun, K; Van Miert, S

    2017-01-01

    Public domain and commercial in silico tools were compared for their performance in predicting the skin sensitization potential of chemicals. The packages were either statistical based (Vega, CASE Ultra) or rule based (OECD Toolbox, Toxtree, Derek Nexus). In practice, several of these in silico tools are used in gap filling and read-across, but here their use was limited to make predictions based on presence/absence of structural features associated to sensitization. The top 400 ranking substances of the ATSDR 2011 Priority List of Hazardous Substances were selected as a starting point. Experimental information was identified for 160 chemically diverse substances (82 positive and 78 negative). The prediction for skin sensitization potential was compared with the experimental data. Rule-based tools perform slightly better, with accuracies ranging from 0.6 (OECD Toolbox) to 0.78 (Derek Nexus), compared with statistical tools that had accuracies ranging from 0.48 (Vega) to 0.73 (CASE Ultra - LLNA weak model). Combining models increased the performance, with positive and negative predictive values up to 80% and 84%, respectively. However, the number of substances that were predicted positive or negative for skin sensitization in both models was low. Adding more substances to the dataset will increase the confidence in the conclusions reached. The insights obtained in this evaluation are incorporated in a web database www.asopus.weebly.com that provides a potential end user context for the scope and performance of different in silico tools with respect to a common dataset of curated skin sensitization data.

  5. Chemical reactivity and skin sensitization potential for benzaldehydes: can Schiff base formation explain everything?

    PubMed

    Natsch, Andreas; Gfeller, Hans; Haupt, Tina; Brunner, Gerhard

    2012-10-15

    Skin sensitizers chemically modify skin proteins rendering them immunogenic. Sensitizing chemicals have been divided into applicability domains according to their suspected reaction mechanism. The widely accepted Schiff base applicability domain covers aldehydes and ketones, and detailed structure-activity-modeling for this chemical group was presented. While Schiff base formation is the obvious reaction pathway for these chemicals, the in silico work was followed up by limited experimental work. It remains unclear whether hydrolytically labile Schiff bases can form sufficiently stable epitopes to trigger an immune response in the living organism with an excess of water being present. Here, we performed experimental studies on benzaldehydes of highly differing skin sensitization potential. Schiff base formation toward butylamine was evaluated in acetonitrile, and a detailed SAR study is presented. o-Hydroxybenzaldehydes such as salicylaldehyde and the oakmoss allergens atranol and chloratranol have a high propensity to form Schiff bases. The reactivity is highly reduced in p-hydroxy benzaldehydes such as the nonsensitizing vanillin with an intermediate reactivity for p-alkyl and p-methoxy-benzaldehydes. The work was followed up under more physiological conditions in the peptide reactivity assay with a lysine-containing heptapeptide. Under these conditions, Schiff base formation was only observable for the strong sensitizers atranol and chloratranol and for salicylaldehyde. Trapping experiments with NaBH₃CN showed that Schiff base formation occurred under these conditions also for some less sensitizing aldehydes, but the reaction is not favored in the absence of in situ reduction. Surprisingly, the Schiff bases of some weaker sensitizers apparently may react further to form stable peptide adducts. These were identified as the amides between the lysine residues and the corresponding acids. Adduct formation was paralleled by oxidative deamination of the parent

  6. An Informatics Approach to Evaluating Combined Chemical Exposures from Consumer Products: A Case Study of Asthma-Associated Chemicals and Potential Endocrine Disruptors

    PubMed Central

    Gabb, Henry A.; Blake, Catherine

    2016-01-01

    exposures from consumer products: a case study of asthma-associated chemicals and potential endocrine disruptors. Environ Health Perspect 124:1155–1165; http://dx.doi.org/10.1289/ehp.1510529 PMID:26955064

  7. Exploring remnants of invariants buried in a deep potential well in chemical reactions.

    PubMed

    Teramoto, Hiroshi; Komatsuzaki, Tamiki

    2008-09-07

    We revisit the concept of "remnant of invariant manifolds" originally discussed by Shirts and Reinhardt in a two degrees of freedom Henon-Heiles system [J. Chem. Phys. 77, 5204 (1982)]. This is regarded as the remnants of a destroyed invariant manifold that can dominate the transport in phase space even at high energy regions where most of all tori vanish. We present a novel technique to extract such remnants of invariants from a sea of chaos in highly nonlinear coupled molecular systems in terms of the canonical perturbation theory based on Lie transforms. As an illustrative example we demonstrate in HCN isomerization reaction that the conventional procedure based on a finite order truncation of the coordinate transformation prevent us from detecting remnants of invariants. However, our technique correctly captures the underlying remnants of invariants that shed light on the energetics of chemical reaction, that is, how the reactive mode acquires (releases) energy from (to) the other vibrational mode in order to overcome the potential barrier (to be trapped in the potential well). We also found the qualitative difference between the two potential wells, HCN and CNH, which coincides with the nearest neighbor level spacing distribution of the vibrational quantum states within the wells.

  8. Generalization of classical mechanics for nuclear motions on nonadiabatically coupled potential energy surfaces in chemical reactions.

    PubMed

    Takatsuka, Kazuo

    2007-10-18

    Classical trajectory study of nuclear motion on the Born-Oppenheimer potential energy surfaces is now one of the standard methods of chemical dynamics. In particular, this approach is inevitable in the studies of large molecular systems. However, as soon as more than a single potential energy surface is involved due to nonadiabatic coupling, such a naive application of classical mechanics loses its theoretical foundation. This is a classic and fundamental issue in the foundation of chemistry. To cope with this problem, we propose a generalization of classical mechanics that provides a path even in cases where multiple potential energy surfaces are involved in a single event and the Born-Oppenheimer approximation breaks down. This generalization is made by diagonalization of the matrix representation of nuclear forces in nonadiabatic dynamics, which is derived from a mixed quantum-classical representation of the electron-nucleus entangled Hamiltonian [Takatsuka, K. J. Chem. Phys. 2006, 124, 064111]. A manifestation of quantum fluctuation on a classical subsystem that directly contacts with a quantum subsystem is discussed. We also show that the Hamiltonian thus represented gives a theoretical foundation to examine the validity of the so-called semiclassical Ehrenfest theory (or mean-field theory) for electron quantum wavepacket dynamics, and indeed, it is pointed out that the electronic Hamiltonian to be used in this theory should be slightly modified.

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

    NASA Technical Reports Server (NTRS)

    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.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

  12. [Chemical Potentials of Hydrothermal Systems and Formation of Coupled Modular Metabolic Pathways].

    PubMed

    Marakushev, S A; Belonogova, O V

    2015-01-01

    According to Gibbs J.W. the number of independent components is the least number of those chemical constituents, by combining which the compositions of all possible phases in the system can be obtained, and at the first stages of development of the primary metabolism of the three-component system C-H-O different hydrocarbons and molecular hydrogen were used as an energy source for, it. In the Archean hydrothermal conditions under the action of the phosphorus chemical potential the C-H-O system was transformed into a four-component system C-H-O-P setting up a gluconeogenic system, which became the basis of power supply for a protometabolism, and formation of a new cycle of CO2 fixation (reductive pentose phosphate pathway). It is shown that parageneses (association) of certain substances permitted the modular constructions of the central metabolism of the system C-H-O-P and the formed modules appear in association with each other in certain physicochemical hydrothermal conditions. Malate, oxaloacetate, pyruvate and phosphoenolpyruvate exhibit a turnstile-like mechanism of switching reaction directions.

  13. Chemical attractants in horseshoe crab, Limulus polyphemus, eggs: the potential for an artificial bait.

    PubMed

    Ferrari, Kirstin M; Targett, Nancy M

    2003-02-01

    Horseshoe crabs, Limulus polyphemus, are the preferred bait in the eel and conch fisheries along the east coast of the United States. However, recent management measures have restricted the availability of horseshoe crabs to commercial fisheries, creating the need for sustainable, alternative bait sources. In this study, we examined the chemistry underlying the predator-prey attraction to determine if specific, isolable attractant metabolites from the horseshoe crab could be identified and characterized for incorporation into an artifical bait. Initial assays with the mud snail, Hyanassa obsoleta, suggested that the chemoattractants were concentrated in L. polyphemus eggs. Chemical analyses and biological assays of the egg extract indicated the primary cue was a heat-stable, proteinaceous compound (>10 kDa). A carbohydrate-rich fraction of low molecular mass (< 10 kDa) also enhanced mud snail chemotaxis. Analysis of egg digests with SDS-PAGE confirmed the presence of glycoproteins or carbohydrate-binding proteins in the horseshoe crab egg extract. Because the attractant appears to be a complex protein or glycoprotein, conventional chemical synthesis is unlikely. However, the tools of modem biotechnology offer the potential to produce this attractant in a system independent of the horseshoe crab. Such an attractant could be incorporated into an artificial bait, providing an ecologically sound alternative for commercial eel and whelk fisheries.

  14. Chemical composition of core samples from Newark Basin, a potential carbon sequestration site

    NASA Astrophysics Data System (ADS)

    Seltzer, A. M.; Yang, Q.; Goldberg, D.

    2012-12-01

    Injection of carbon dioxide into deep saline aquifers has been identified as a promising mitigation option of greenhouse gases, the successful management of which is considered to be one of the most urgent and important challenges. Given the high energy production in the New York metropolitan area, the Newark Basin region is considered to be a potential future sequestration site. However, the risk of an upward leak of sequestered CO2, especially to a shallow drinking water aquifer, is a key concern facing geological sequestration as a safe and viable mitigation option. In this study, we measured the chemical composition of 25 cores from various depths throughout Newark Basin as a precursor for an ex situ incubation experiment using these rock samples and aquifer water to simulate a leak event. Inductively coupled plasma mass spectrometry analysis of microwave-assisted digested rock powders and X-ray fluorescence analysis of the rock powders were conducted to obtain the concentrations of major and trace elements. Most of the major and trace elements show wide concentration ranges at one to two orders of magnitude. Understanding the chemical composition of these Newark Basin core samples is important not only for characterizing materials used for the later lab incubation, but also for gaining a broader understanding of the chemistry of the Newark Basin and profiling the region according to the varying risks associated with a leak of sequestered CO2 to a drinking water aquifer.

  15. Two-photon absorption in gapped bilayer graphene with a tunable chemical potential

    NASA Astrophysics Data System (ADS)

    Brinkley, M. K.; Abergel, D. S. L.; Clader, B. D.

    2016-09-01

    Despite the now vast body of two-dimensional materials under study, bilayer graphene remains unique in two ways: it hosts a simultaneously tunable band gap and electron density; and stems from simple fabrication methods. These two advantages underscore why bilayer graphene is critical as a material for optoelectronic applications. In the work that follows, we calculate the one- and two-photon absorption coefficients for degenerate interband absorption in a graphene bilayer hosting an asymmetry gap and adjustable chemical potential—all at finite temperature. Our analysis is comprehensive, characterizing one- and two-photon absorptive behavior over wide ranges of photon energy, gap, chemical potential, and thermal broadening. The two-photon absorption coefficient for bilayer graphene displays a rich structure as a function of photon energy and band gap due to the existence of multiple absorption pathways and the nontrivial dispersion of the low energy bands. This systematic work will prove integral to the design of bilayer-graphene-based nonlinear optical devices.

  16. Critical temperature of chiral symmetry restoration for quark matter with a chiral chemical potential

    NASA Astrophysics Data System (ADS)

    Ruggieri, M.; Peng, G. X.

    2016-12-01

    In this article we study the restoration of chiral symmetry at a finite temperature for quark matter with a chiral chemical potential, {μ }5, by means of a nonlocal Nambu-Jona-Lasinio model. This model allows the introduction of, in the simplest way possible, a Euclidean momentum, p E , dependent quark mass function which decays (neglecting logarithms) as 1/{p}{E}2 for large p E , in agreement with the asymptotic behaviour expected in quantum chromodynamics in the presence of a nonperturbative quark condensate. We focus on the critical temperature for chiral symmetry restoration in the chiral limit, T c, versus {μ }5, as well as on the order of the phase transition. We find that T c increases with {μ }5, and that the transition remains of the second order for the whole range of {μ }5 considered.

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

    PubMed Central

    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

  18. Cohort mortality study of chemical workers with potential exposure to the higher chlorinated dioxins

    SciTech Connect

    Ott, M.G.; Olson, R.A.; Cook, R.R.; Bond, G.G.

    1987-05-01

    This cohort study evaluated mortality patterns, 1940 through 1982, of 2,192 chemical workers who, having engaged in the manufacture of higher chlorinated phenols and derivative products, had potential occupational exposures to chlorinated dioxins. Relative to United States white male mortality experience, there were no statistically significant deviations from expected for the following categories: all causes, total malignant neoplasms, or specific malignancies of particular interest: stomach cancer, liver cancer, connective and other soft-tissue cancer, the lymphomas, or nasal and nasopharyngeal cancer. For the cirrhosis of the liver category, internal comparisons demonstrated increasing trends associated with duration of employment in the Chlorophenol Production and Finishing areas; but available evidence suggests this finding was related to alcohol abuse. The study does not support a causal association between chronic human disease as measured by mortality and exposures to the higher chlorinated phenols, derivative products, or their unwanted contaminants, the chlorinated dioxins.

  19. Unfolding the Therapeutic Potential of Chemical Chaperones for Age-related Macular Degeneration

    PubMed Central

    Sauer, Theodor; Patel, Mrinali; Chan, Chi-Chao; Tuo, Jingsheng

    2008-01-01

    SUMMARY Recent studies suggest that pathological processes involved in age-related macular degeneration (AMD) might induce endoplasmic reticulum (ER) stress. Growing evidence demonstrates the ability of chemical chaperones to decrease ER stress and ameliorate ER stress-related disease phenotypes, suggesting that the field of chaperone therapy might hold novel treatments for AMD. In this review, we examine the evidence suggesting a role for ER stress in AMD. Furthermore, we discuss the use of chaperone therapy for the treatment of ER stress-associated diseases, including other neurodegenerative diseases and retinopathies. Finally, we examine strategies for identifying potential chaperone compounds and for experimentally demonstrating chaperone activity in in vitro and in vivo models of human disease. PMID:18528533

  20. Relativistic second-order dissipative fluid dynamics at finite chemical potential

    NASA Astrophysics Data System (ADS)

    Jaiswal, Amaresh; Friman, Bengt; Redlich, Krzysztof

    2016-07-01

    We employ a Chapman-Enskog like expansion for the distribution function close to equilibrium to solve the Boltzmann equation in the relaxation time approximation and subsequently derive second-order evolution equations for dissipative charge currentand shear stress tensor for a system of massless quarks and gluons. We use quantum statistics for the phase space distribution functions to calculate the transport coefficients. We show that, the second-order evolution equations for the dissipative charge current and the shear stress tensor can be decoupled. We find that, for large chemical potential, the charge conductivity is small compared to the shear viscosity. Moreover, we demonstrate that the limiting behaviour of the ratio of heat conductivity to shear viscosity is identicalto that obtained for a strongly coupled conformal plasma.

  1. Relaxation of the Chiral Chemical Potential in the Dense Matter of a Neutron Star

    NASA Astrophysics Data System (ADS)

    Dvornikov, M. S.

    2017-03-01

    A model of the generation of a magnetic field in a neutron star is developed, based on an instability of the magnetic field caused by the electroweak interaction between electrons and nucleons in nuclear matter. The rate of change of the helicity of electrons as they scatter on protons in the dense matter of a neutron star is calculated with the help of methods of quantum field theory. The influence of the electroweak interaction between electrons and background nucleons on the process of change of the helicity is examined. A kinetic equation is derived for the evolution of the chiral chemical potential. The results obtained are used to describe the evolution of the magnetic field in magnetars.

  2. Formation of a two-component Bose condensate during the chemical-potential curve crossing

    SciTech Connect

    Kayali, M.A.; Sinitsyn, N.A.

    2003-04-01

    In this paper, we study the coherent dissociation of a molecular condensate into a multiple-mode atomic condensate during the chemical-potential curve crossing beyond the mean-field approximation. We show that the problem can be reduced to the dissociation of a molecular condensate into a two-mode atomic one. We employ the time-dependent Landau-Zener theory and derive analytical expression for the transition amplitudes. We calculate the number of produced atoms and show that they exist in squeezed state. We also study the formation of multiple-mode atomic condensate by inelastic scatterings of atoms in a single-mode atomic condensate. We show that the problem is also a Landau-Zener-like and exact solution can be found by imposing an additional symmetry.

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

    PubMed

    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.

  4. Changes in the Chemical Barrier Composition of Tears in Alzheimer's Disease Reveal Potential Tear Diagnostic Biomarkers.

    PubMed

    Kalló, Gergő; Emri, Miklós; Varga, Zsófia; Ujhelyi, Bernadett; Tőzsér, József; Csutak, Adrienne; Csősz, Éva

    2016-01-01

    Alzheimer's disease (AD) is one of the most common neurodegenerative diseases, with increasing prevalence affecting millions of people worldwide. Currently, only autopsy is able to confirm the diagnosis with a 100% certainty, therefore, biomarkers from body fluids obtained by non-invasive means provide an attractive alternative for the diagnosis of Alzheimer`s disease. Global changes of the protein profile were examined by quantitative proteomics; firstly, electrophoresis and LC-MS/MS were used, thereafter, SRM-based targeted proteomics method was developed and applied to examine quantitative changes of tear proteins. Alterations in the tear flow rate, total tear protein concentration and composition of the chemical barrier specific to AD were demonstrated, and the combination of lipocalin-1, dermcidin, lysozyme-C and lacritin was shown to be a potential biomarker, with an 81% sensitivity and 77% specificity.

  5. Time difference of arrival to blast localization of potential chemical/biological event on the move

    NASA Astrophysics Data System (ADS)

    Morcos, Amir; Desai, Sachi; Peltzer, Brian; Hohil, Myron E.

    2007-10-01

    Integrating a sensor suite with ability to discriminate potential Chemical/Biological (CB) events from high-explosive (HE) events employing a standalone acoustic sensor with a Time Difference of Arrival (TDOA) algorithm we developed a cueing mechanism for more power intensive and range limited sensing techniques. Enabling the event detection algorithm to locate to a blast event using TDOA we then provide further information of the event as either Launch/Impact and if CB/HE. The added information is provided to a range limited chemical sensing system that exploits spectroscopy to determine the contents of the chemical event. The main innovation within this sensor suite is the system will provide this information on the move while the chemical sensor will have adequate time to determine the contents of the event from a safe stand-off distance. The CB/HE discrimination algorithm exploits acoustic sensors to provide early detection and identification of CB attacks. Distinct characteristics arise within the different airburst signatures because HE warheads emphasize concussive and shrapnel effects, while CB warheads are designed to disperse their contents over large areas, therefore employing a slower burning, less intense explosive to mix and spread their contents. Differences characterized by variations in the corresponding peak pressure and rise time of the blast, differences in the ratio of positive pressure amplitude to the negative amplitude, and variations in the overall duration of the resulting waveform. The discrete wavelet transform (DWT) is used to extract the predominant components of these characteristics from air burst signatures at ranges exceeding 3km. Highly reliable discrimination is achieved with a feed-forward neural network classifier trained on a feature space derived from the distribution of wavelet coefficients and higher frequency details found within different levels of the multiresolution decomposition. The development of an adaptive noise

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

    PubMed

    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.

  7. Foundations of modeling in cryobiology-I: concentration, Gibbs energy, and chemical potential relationships.

    PubMed

    Anderson, Daniel M; Benson, James D; Kearsley, Anthony J

    2014-12-01

    Mathematical modeling plays an enormously important role in understanding the behavior of cells, tissues, and organs undergoing cryopreservation. Uses of these models range from explanation of phenomena, exploration of potential theories of damage or success, development of equipment, and refinement of optimal cryopreservation/cryoablation strategies. Over the last half century there has been a considerable amount of work in bio-heat and mass-transport, and these models and theories have been readily and repeatedly applied to cryobiology with much success. However, there are significant gaps between experimental and theoretical results that suggest missing links in models. One source for these potential gaps is that cryobiology is at the intersection of several very challenging aspects of transport theory: it couples multi-component, moving boundary, multiphase solutions that interact through a semipermeable elastic membrane with multicomponent solutions in a second time-varying domain, during a two-hundred Kelvin temperature change with multi-molar concentration gradients and multi-atmosphere pressure changes. In order to better identify potential sources of error, and to point to future directions in modeling and experimental research, we present a three part series to build from first principles a theory of coupled heat and mass transport in cryobiological systems accounting for all of these effects. The hope of this series is that by presenting and justifying all steps, conclusions may be made about the importance of key assumptions, perhaps pointing to areas of future research or model development, but importantly, lending weight to standard simplification arguments that are often made in heat and mass transport. In this first part, we review concentration variable relationships, their impact on choices for Gibbs energy models, and their impact on chemical potentials.

  8. A DNA minor groove electronegative potential genome map based on photo-chemical probing.

    PubMed

    Lindemose, Søren; Nielsen, Peter Eigil; Hansen, Morten; Møllegaard, Niels Erik

    2011-08-01

    The double-stranded DNA of the genome contains both sequence information directly relating to the protein and RNA coding as well as functional and structural information relating to protein recognition. Only recently is the importance of DNA shape in this recognition process being fully appreciated, and it also appears that minor groove electronegative potential may contribute significantly in guiding proteins to their cognate binding sites in the genome. Based on the photo-chemical probing results, we have derived an algorithm that predicts the minor groove electronegative potential in a DNA helix of any given sequence. We have validated this model on a series of protein-DNA binding sites known to involve minor groove electrostatic recognition as well as on stable nucleosome core complexes. The algorithm allows for the first time a full minor groove electrostatic description at the nucleotide resolution of any genome, and it is illustrated how such detailed studies of this sequence dependent, inherent property of the DNA may reflect on genome organization, gene expression and chromosomal condensation.

  9. Multidirectional characterisation of chemical composition and health-promoting potential of Rosa rugosa hips.

    PubMed

    Olech, Marta; Nowak, Renata; Pecio, Łukasz; Łoś, Renata; Malm, Anna; Rzymowska, Jolanta; Oleszek, Wiesław

    2017-03-01

    Rugosa rose provides one of the largest hips frequently used in the preparation of pharmaceutical and food products. The aim of work was to conduct multidirectional study of biological activity and chemical composition of Rosa rugosa hips. Antiradical, cytotoxic (against cervical and breast cancer cell lines), antibacterial (against eight bacterial strains) and antifungal potential of the species in question was evaluated. Total contents of phenolics, phenolic acids, flavonoids, tannins, carotenoids and ascorbic acid were determined. LC-ESI-MS/MS analysis was performed in order to investigate closely phenolic acids and flavonoid glycosides. As a result, interesting selective cytotoxic effects on cervical (HeLa) and breast cancer (T47D) cell lines, significant antiradical activity (EC50 2.45 mg mg(-1) DPPH(•)) and moderate antimicrobial potential (MIC 0.625-1.25 mg mL(-1)) were observed. Nine phenolic acids and 11 flavonoid glycosides were qualitatively and quantitatively determined, including 7 compounds previously not reported in R. rugosa hips.

  10. Adhesion Potential of Intestinal Microbes Predicted by Physico-Chemical Characterization Methods

    PubMed Central

    Niederberger, Tobias; Fischer, Peter; Rühs, Patrick Alberto

    2015-01-01

    Bacterial adhesion to epithelial surfaces affects retention time in the human gastro-intestinal tract and therefore significantly contributes to interactions between bacteria and their hosts. Bacterial adhesion among other factors is strongly influenced by physico-chemical factors. The accurate quantification of these physico-chemical factors in adhesion is however limited by the available measuring techniques. We evaluated surface charge, interfacial rheology and tensiometry (interfacial tension) as novel approaches to quantify these interactions and evaluated their biological significance via an adhesion assay using intestinal epithelial surface molecules (IESM) for a set of model organisms present in the human gastrointestinal tract. Strain pairs of Lactobacillus plantarum WCFS1 with its sortase knockout mutant Lb. plantarum NZ7114 and Lb. rhamnosus GG with Lb. rhamnosus DSM 20021T were used with Enterococcus faecalis JH2-2 as control organism. Intra-species comparison revealed significantly higher abilities for Lb. plantarum WCSF1 and Lb. rhamnosus GG vs. Lb. plantarum NZ7114 and Lb. rhamnosus DSM 20021T to dynamically increase interfacial elasticity (10−2 vs. 10−3 Pa*m) and reduce interfacial tension (32 vs. 38 mN/m). This further correlated for Lb. plantarum WCSF1 and Lb. rhamnosus GG vs. Lb. plantarum NZ7114 and Lb. rhamnosus DSM 20021T with the decrease of relative hydrophobicity (80–85% vs. 57–63%), Zeta potential (-2.9 to -4.5 mV vs. -8.0 to -13.8 mV) and higher relative adhesion capacity to IESM (3.0–5.0 vs 1.5–2.2). Highest adhesion to the IESM collagen I and fibronectin was found for Lb. plantarum WCFS1 (5.0) and E. faecalis JH2-2 (4.2) whereas Lb. rhamnosus GG showed highest adhesion to type II mucus (3.8). Significantly reduced adhesion (2 fold) to the tested IESM was observed for Lb. plantarum NZ7114 and Lb. rhamnosus DSM 20021T corresponding with lower relative hydrophobicity, Zeta potential and abilities to modify interfacial

  11. Estimating the One-Electron Reduction Potential for Vanadium (V) by Chemical Techniques: An Experiment for General Chemistry.

    ERIC Educational Resources Information Center

    Wentworth, R. A. D.

    1985-01-01

    Describes an experiment which requires only qualitative observations, is suitable for general chemistry students, prompts an understanding of thermodynamic spontaneity, gives chemical meaning to electrode potentials, requires non-electrochemical equipment, and allows estimates of the standard potential for the reduction of Vanadium (V) to V (IV).…

  12. Chemical Potential of Triethylene Glycol Adsorbed on Surfaces Relevant to Gas Transport and Processing - Studies Using Molecular Dynamics Simulations

    NASA Astrophysics Data System (ADS)

    Kvamme, B.; Olsen, R.; Sjöblom, S.; Leirvik, K. N.; Kuznetsova, T.

    2014-12-01

    Natural gas will inevitably contain trace amounts of water and other impurities during different stages of processing and transport. Glycols, such as triethylene glycol (TEG), will in many cases follow the water. The glycol contents of the gas can originate from preceding glycol-drying units or it can be a residue from the direct injection of glycols used to prevent hydrate formation. Thus, it is important to know how glycol contents will affect the different paths leading to hydrate formation. Glycols may in some cases dominate the condensed water phase. If this occurs, it will lead to the well-documented shift in the hydrate stability curve, due to the altered activity of the water. A great deal of information on the molecular path of a glycol through the system can be obtained from calculating the chemical potential. Due to difficulties in measuring interfacial chemical potentials, these often need to be estimated using theoretical tools. We used molecular dynamics (MD) to study how TEG behaves in the vicinity of mineral surfaces such as calcite and hematite. Many methods exist for estimating chemical potentials based on MD trajectories. These include techniques such as free energy perturbation theory (FEP) and thermodynamic integration (TI). Such methods require sufficient sampling of configurations where free energy is to be estimated. Thus, it can be difficult to estimate chemical potentials on surfaces. There are several methods to circumvent this problem, such as blue moon sampling and umbrella sampling. These have been considered and the most important have been used to estimate chemical potentials of TEG adsorbed on the mineral surfaces. The resulting chemical potentials were compared to the chemical potential of TEG in bulk water, which was estimated using temperature thermodynamic integration.

  13. No-core configuration-interaction model for the isospin- and angular-momentum-projected states

    NASA Astrophysics Data System (ADS)

    Satuła, W.; Båczyk, P.; Dobaczewski, J.; Konieczka, M.

    2016-08-01

    Background: Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multireference level allows for restoring symmetries and, in turn, for calculating transition rates. Purpose: We propose a new variant of the no-core-configuration-interaction (NCCI) model treating properly isospin and rotational symmetries. The model is applicable to any nucleus irrespective of its mass and neutron- and proton-number parity. It properly includes polarization effects caused by an interplay between the long- and short-range forces acting in the atomic nucleus. Methods: The method is based on solving the Hill-Wheeler-Griffin equation within a model space built of linearly dependent states having good angular momentum and properly treated isobaric spin. The states are generated by means of the isospin and angular-momentum projection applied to a set of low-lying (multi)particle-(multi)hole deformed Slater determinants calculated using the self-consistent Skyrme-Hartree-Fock approach. Results: The theory is applied to calculate energy spectra in N ≈Z nuclei that are relevant from the point of view of a study of superallowed Fermi β decays. In particular, a new set of the isospin-symmetry-breaking corrections to these decays is given. Conclusions: It is demonstrated that the NCCI model is capable of capturing main features of low-lying energy spectra in light and medium-mass nuclei using relatively small model space and without any local readjustment of its low-energy coupling constants. Its flexibility and a range of applicability makes it an interesting alternative to the conventional nuclear shell model.

  14. Old Neutron Stars as Probes of Isospin-Violating Dark Matter

    NASA Astrophysics Data System (ADS)

    Zheng, Hao; Sun, Kai-Jia; Chen, Lie-Wen

    2015-02-01

    Isospin-violating dark matter (IVDM), which couples differently with protons and neutrons, provides a promising mechanism to ameliorate the tension among recent direct detection experiments. Assuming dark matter (DM) is non-interacting bosonic asymmetric IVDM, we investigate how the existence of old neutron stars limits the DM-proton scattering cross-section {{σ }p}, especially the effects of the isospin-violating DM-nucleon interactions and the symmetry energy in the equation of state (EOS) of isospin asymmetric nuclear matter. Our calculations are completely based on general relativity and the structure of neutron stars is obtained by solving the Tolman-Oppenheimer-Volkoff equations with nuclear matter EOS constrained by terrestrial experiments. We find that, by considering the more realistic neutron star model rather than a simple uniform neutron sphere as usual, the {{σ }p} bounds from old neutron stars can be varied by more than an order of magnitude depending on the specific values of the DM neutron-to-proton coupling ratio {{f}n}/{{f}p}, and they can be further varied by more than a factor of two depending on the density dependence of the symmetry energy. In particular, we demonstrate that the observed nearby isolated old neutron star PSR B1257+12 can set a very strong limit on {{σ }p} for low-mass DM particles (≤slant 20 GeV) that reaches a sensitivity beyond the current best limits from direct detection experiments and disfavors the DM interpretation of previously reported positive experimental results, including the IVDM.

  15. Comparative tests of isospin-symmetry-breaking corrections to superallowed 0+→0+ nuclear β decay

    NASA Astrophysics Data System (ADS)

    Towner, I. S.; Hardy, J. C.

    2010-12-01

    We present a test with which to evaluate the calculated isospin-symmetry-breaking corrections to superallowed 0+→0+ nuclear β decay. The test is based on the corrected experimental Ft values being required to satisfy conservation of the vector current (CVC). When applied to six sets of published calculations, the test demonstrates quantitatively that only one set, the one based on the shell model with Saxon-Woods radial wave functions, provides satisfactory agreement with CVC. This test can easily be applied to any sets of calculated correction terms that are produced in future.

  16. Electron spin polarization by isospin ordering in correlated two-layer quantum Hall systems.

    PubMed

    Tiemann, L; Wegscheider, W; Hauser, M

    2015-05-01

    Enhancement of the electron spin polarization in a correlated two-layer, two-dimensional electron system at a total Landau level filling factor of 1 is reported. Using resistively detected nuclear magnetic resonance, we demonstrate that the electron spin polarization of two closely spaced two-dimensional electron systems becomes maximized when interlayer Coulomb correlations establish spontaneous isospin ferromagnetic order. This correlation-driven polarization dominates over the spin polarizations of competing single-layer fractional quantum Hall states under electron density imbalances.

  17. Isospin Dependence of Pion Absorption on Nucleon Pairs at Tπ=65 MeV

    NASA Astrophysics Data System (ADS)

    Moinester, M. A.; Gill, D. R.; Vincent, J.; Ashery, D.; Levenson, S.; Alster, J.; Altman, A.; Lichtenstadt, J.; Piasetzky, E.; Aniol, K. A.; Johnson, R. R.; Roser, H. W.; Tacik, R.; Gyles, W.; Barnett, B.; Sobie, R. J.; Gubler, H. P.

    1984-04-01

    Angular distributions of differential cross sections were measured for the first time for pion absorption on a T=1, S=0 nucleon pair and for absorption on a T=0, S=1 pair in the 3He nucleus. A large isospin dependence is observed in the differential cross sections. The ratio of cross sections σ(3He(π+,2p))σ(3He(π-,pn)) is 15.2+/-1.2. The results show evidence of an isoscalar component of the final state in the reaction 3He(π-,pn)n, which cannot be mediated by Δ resonance formation.

  18. Biodegradability and denitrification potential of settleable chemical oxygen demand in domestic wastewater.

    PubMed

    Tas, Didem Okutman; Karahan, Ozlem; Insel, Güçlü; Ovez, Süleyman; Orhon, Derin; Spanjers, Henri

    2009-07-01

    The effect of settling on mass balance and biodegradation characteristics of domestic wastewater and on denitrification potential was studied primarily using model calibration and evaluation of oxygen uptake rate profiles. Raw domestic wastewater was settled for a period of 30 minutes and a period of 2 hours to assess the effect of primary settling on wastewater characterization and composition. Mass balances in the system were made to evaluate the effect of primary settling on major parameters. Primary settling of the selected raw wastewater for 2 hours resulted in the removal of 32% chemical oxygen demand (COD), 9% total Kjeldahl nitrogen, 9% total phosphorus, and 47% total suspended solids. Respirometric analysis identified COD removed by settling as a new COD fraction, namely settleable slowly biodegradable COD (X(ss)), characterized by a hydrolysis rate of 1.0 day(-1) and a hydrolysis half-saturation coefficient of 0.08. A model simulation to test the fate and availability of suspended (X(s)) and settleable (X(ss)) COD fractions as carbon sources for denitrification showed that both particulate COD components were effectively removed aerobically at sludge ages higher than 1.5 to 2.0 days. Under anoxic conditions, the biodegradation of both COD fractions was reduced, especially below an anoxic sludge retention time of 3.0 days. Consequently, modeling results revealed that the settleable COD removed by primary settling could represent up to approximately 40% of the total denitrification potential of the system, depending on the specific configuration selected for the nitrogen removal process. This way, the results showed the significant effect of primary settling on denitrification, indicating that the settleable COD fraction could contribute an additional carbon source in systems where the denitrification potential associated with the influent becomes rate-limiting for the denitrification efficiency.

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

    PubMed Central

    Hossain, Mohammad Z.; Shea, Emily; Daneshtalab, Mohsen; Weber, John T.

    2016-01-01

    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. PMID:27775557

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

    PubMed

    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.

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

    SciTech Connect

    Christensen, Anders S. E-mail: cui@chem.wisc.edu; Cui, Qiang E-mail: cui@chem.wisc.edu; Elstner, Marcus

    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.

  2. The strong isospin-breaking correction for the gluonic penguin contribution to {epsilon}{prime}/{epsilon} at next-to-leading order in the chiral expansion

    SciTech Connect

    Wolfe, Carl E.; Maltman, Kim

    2001-01-01

    The strong isospin-breaking correction {Omega}{sub st}, which appears in estimates of the standard model value for the direct CP-violating ratio {epsilon}{prime}/{epsilon}, is evaluated to next-to-leading order (NLO) in the chiral expansion using chiral perturbation theory. The relevant linear combinations of the unknown NLO CP-odd weak low-energy constants (LEC's) which, in combination with one-loop and strong LEC contributions, are required for a complete determination at this order, are estimated using two different models. It is found that, to NLO, {Omega}{sub st}=0.08{+-}0.05, significantly reduced from the ''standard'' value, 0.25{+-}0.08, employed in recent analyses. The potentially significant numerical impact of this decrease on standard model predictions for {epsilon}{prime}/{epsilon}, associated with the decreased cancellation between gluonic penguin and electroweak penguin contributions, is also discussed.

  3. Localization and visualization of excess chemical potential in statistical mechanical integral equation theory 3D-HNC-RISM.

    PubMed

    Du, Qi-Shi; Liu, Peng-Jun; Huang, Ri-Bo

    2008-02-01

    In this study the excess chemical potential of the integral equation theory, 3D-RISM-HNC [Q. Du, Q. Wei, J. Phys. Chem. B 107 (2003) 13463-13470], is visualized in three-dimensional form and localized at interaction sites of solute molecule. Taking the advantage of reference interaction site model (RISM), the calculation equations of chemical excess potential are reformulized according to the solute interaction sites s in molecular space. Consequently the solvation free energy is localized at every interaction site of solute molecule. For visualization of the 3D-RISM-HNC calculation results, the excess chemical potentials are described using radial and three-dimensional diagrams. It is found that the radial diagrams of the excess chemical potentials are more sensitive to the bridge functions than the radial diagrams of solvent site density distributions. The diagrams of average excess chemical potential provide useful information of solute-solvent electrostatic and van der Waals interactions. The local description of solvation free energy at active sites of solute in 3D-RISM-HNC may broaden the application scope of statistical mechanical integral equation theory in solution chemistry and life science.

  4. The Isospin Admixture of The Ground State and The Properties of The Isobar Analog Resonances In Deformed Nuclei

    SciTech Connect

    Aygor, H. Ali; Maras, Ismail; Cakmak, Necla; Selam, Cevad

    2008-11-11

    Within quasiparticle random phase approximation (QRPA), Pyatov-Salamov method for the self-consistent determination of the isovector effective interaction strength parameter, restoring a broken isotopic symmetry for the nuclear part of the Hamiltonian, is used. The isospin admixtures in the ground state of the parent nucleus, and the isospin structure of the isobar analog resonance (IAR) state are investigated by including the pairing correlations between nucleons for {sup 72-80}Kr isotopes. Our results are compared with the spherical case and with other theoretical results.

  5. Adsorption and capillary condensation in porous media as a function of the chemical potential of water in carbon dioxide

    NASA Astrophysics Data System (ADS)

    Heath, Jason E.; Bryan, Charles R.; Matteo, Edward N.; Dewers, Thomas A.; Wang, Yifeng; Sallaberry, Cédric J.

    2014-03-01

    The chemical potential of water may play an important role in adsorption and capillary condensation of water under multiphase conditions at geologic CO2 storage sites. Injection of large volumes of anhydrous CO2 will result in changing values of the chemical potential of water in the supercritical CO2 phase. We hypothesize that the chemical potential will at first reflect the low concentration of dissolved water in the dry CO2. As formation water dissolves into and is transported by the CO2 phase, the chemical potential of water will increase. We present a pore-scale model of the CO2-water interface or menisci configuration based on the augmented Young-Laplace equation, which combines adsorption on flat surfaces and capillary condensation in wedge-shaped pores as a function of chemical potential of water. The results suggest that, at a given chemical potential for triangular and square pores, liquid water saturation will be less in the CO2-water system under potential CO2 sequestration conditions relative to the air-water vadose zone system. The difference derives from lower surface tension of the CO2-water system and thinner liquid water films, important at pore sizes <1 × 10-6 m, relative to the air-water system. Water movement due to capillary effects will likely be minimal in reservoir rocks, but still may be important in finer grained, clayey caprocks, where very small pores may retain water and draw water back into the system via adsorption and capillary condensation, if dry-out and then rewetting were to occur.

  6. Bioanalytical and chemical assessment of the disinfection by-product formation potential: role of organic matter.

    PubMed

    Farré, Maria José; Day, Sophie; Neale, Peta A; Stalter, Daniel; Tang, Janet Y M; Escher, Beate I

    2013-09-15

    Disinfection by-products (DBP) formed from natural organic matter and disinfectants like chlorine and chloramine may cause adverse health effects. Here, we evaluate how the quantity and quality of natural organic matter and other precursors influence the formation of DBPs during chlorination and chloramination using a comprehensive approach including chemical analysis of regulated and emerging DBPs, total organic halogen quantification, organic matter characterisation and bioanalytical tools. In vitro bioassays allow us to assess the hazard potential of DBPs early in the chain of cellular events, when the DBPs react with their molecular target(s) and activate stress response and defence mechanisms. Given the reactive properties of known DBPs, a suite of bioassays targeting reactive modes of toxic action including genotoxicity and sensitive early warning endpoints such as protein damage and oxidative stress were evaluated in addition to cytotoxicity. Coagulated surface water was collected from three different drinking water treatment plants, along with reverse osmosis permeate from a desalination plant, and DBP formation potential was assessed after chlorination and chloramination. While effects were low or below the limit of detection before disinfection, the observed effects and DBP levels increased after disinfection and were generally higher after chlorination than after chloramination, indicating that chlorination forms higher concentrations of DBPs or more potent DBPs in the studied waters. Bacterial cytotoxicity, assessed using the bioluminescence inhibition assay, and induction of the oxidative stress response were the most sensitive endpoints, followed by genotoxicity. Source waters with higher dissolved organic carbon levels induced increased DBP formation and caused greater effects in the endpoints related to DNA damage repair, glutathione conjugation/protein damage and the Nrf2 oxidative stress response pathway after disinfection. Fractionation studies

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

    SciTech Connect

    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.

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

    PubMed

    Kumar Tyagi, Amit; Bukvicki, Danka; Gottardi, Davide; Veljic, Milan; Guerzoni, Maria Elisabetta; Malik, Anushree; Marin, Petar D

    2013-01-01

    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. UV-visible spectroscopy method for screening the chemical stability of potential antioxidants for proton exchange membrane fuel cells

    NASA Astrophysics Data System (ADS)

    Banham, Dustin; Ye, Siyu; Knights, Shanna; Stewart, S. Michael; Wilson, Mahlon; Garzon, Fernando

    2015-05-01

    A novel method based on UV-visible spectroscopy is reported for screening the chemical stability of potential antioxidant additives for proton exchange membrane fuel cells, and the chemical stabilities of three CeOx samples of varying crystallite sizes (6, 13, or 25 nm) are examined. The chemical stabilities predicted by this new screening method are compared to in-situ membrane electrode assembly (MEA) accelerated stress testing, with the results confirming that this rapid and inexpensive method can be used to accurately predict performance impacts of antioxidants.

  10. Chemical composition and allelopathic potential of essential oils obtained from Acacia cyanophylla Lindl. Cultivated in Tunisia.

    PubMed

    El Ayeb-Zakhama, Asma; Sakka-Rouis, Lamia; Bergaoui, Afifa; Flamini, Guido; Ben Jannet, Hichem; Harzallah-Skhiri, Fethia

    2015-04-01

    Acacia cyanophylla Lindl. (Fabaceae), synonym Acacia saligna (Labill.) H. L.Wendl., native to West Australia and naturalized in North Africa and South Europe, was introduced in Tunisia for rangeland rehabilitation, particularly in the semiarid zones. In addition, this evergreen tree represents a potential forage resource, particularly during periods of drought. A. cyanophylla is abundant in Tunisia and some other Mediterranean countries. The chemical composition of the essential oils obtained by hydrodistillation from different plant parts, viz., roots, stems, phyllodes, flowers, and pods (fully mature fruits without seeds), was characterized for the first time here. According to GC-FID and GC/MS analyses, the principal compound in the phyllode and flower oils was dodecanoic acid (4), representing 22.8 and 66.5% of the total oil, respectively. Phenylethyl salicylate (8; 34.9%), heptyl valerate (3; 17.3%), and nonadecane (36%) were the main compounds in the root, stem, and pod oils, respectively. The phyllode and flower oils were very similar, containing almost the same compounds. Nevertheless, the phyllode oil differed from the flower oil for its higher contents of hexahydrofarnesyl acetone (6), linalool (1), pentadecanal, α-terpineol, and benzyl benzoate (5) and its lower content of 4. Principal component and hierarchical cluster analyses separated the five essential oils into four groups, each characterized by its main constituents. Furthermore, the allelopathic activity of each oil was evaluated using lettuce (Lactuca sativa L.) as a plant model. The phyllode, flower, and pod oils exhibited a strong allelopathic activity against lettuce.

  11. Revisiting the boiling of primordial quark nuggets at nonzero chemical potential

    NASA Astrophysics Data System (ADS)

    Li, Ang; Liu, Tong; Gubler, Philipp; Xu, Ren-Xin

    2015-03-01

    The boiling of possible quark nuggets during the quark-hadron phase transition of the Universe at nonzero chemical potential is revisited within the microscopic Brueckner-Hartree-Fock approach employed for the hadron phase, using two kinds of baryon interactions as fundamental inputs. To describe the deconfined phase of quark matter, we use a recently developed quark mass density-dependent model with a fully self-consistent thermodynamic treatment of confinement. We study the baryon number limit Aboil (above which boiling may be important) with three typical values for the confinement parameter D. It is firstly found that the baryon interaction with a softer equation of state for the hadron phase would only lead to a small increase of Aboil . However, results depend sensitively on the confinement parameter in the quark model. Specifically, boiling might be important during the Universe cooling for a limited parameter range around D 1 / 2 = 170 MeV, a value satisfying recent lattice QCD calculations of the vacuum chiral condensate, while for other choices of this parameter, boiling might not happen and cosmological quark nuggets of 102 < A <1050 could survive.

  12. Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study.

    PubMed

    Nguyen, Vinh Son; Swinnen, Saartje; Leszczynski, Jerzy; Nguyen, Minh Tho

    2011-09-14

    Electronic structure calculations suggest that hydrazine bisalane (AlH(3)NH(2)NH(2)AlH(3), alhyzal) is a promising compound for chemical hydrogen storage (CHS). Calculations are carried out using the coupled-cluster theory CCSD(T) with the aug-cc-pVTZ basis set. Potential energy surfaces are constructed to probe the formation of, and hydrogen release from, hydrazine bisalane which is initially formed from the reaction of hydrazine with dialane. Molecular and electronic characteristics of both gauche and trans alhyzal are determined for the first time. The gauche hydrazine bisalane is formed from starting reactants hydrazine + dialane following a movement of an AlH(3) group from AlH(3)AlH(3)NH(2)NH(2) rather than by a direct attachment of a separate AlH(3) group, generated by predissociation of dialane, to AlH(3)NH(2)NH(2). The energy barriers for dehydrogenation processes from gauche and transalhyzal are in the range of 21-28 kcal mol(-1), which are substantially smaller than those of ca. 40 kcal mol(-1) previously determined for the isovalent hydrazine bisborane (bhyzb) system. H(2) release from hydrazine bisalane is thus more favored over that from hydrazine bisborane, making the Al derivative an alternative candidate for CHS.

  13. Chemical potential of a test hard sphere of variable size in a hard-sphere fluid

    NASA Astrophysics Data System (ADS)

    Heyes, David M.; Santos, Andrés

    2016-12-01

    The Labík and Smith Monte Carlo simulation technique to implement the Widom particle insertion method is applied using Molecular Dynamics (MD) instead to calculate numerically the insertion probability, P0(η ,σ0) , of tracer hard-sphere (HS) particles of different diameters, σ0, in a host HS fluid of diameter σ and packing fraction, η , up to 0.5. It is shown analytically that the only polynomial representation of -ln ⁡P0 (η ,σ0) consistent with the limits σ0→0 and σ0→∞ has necessarily a cubic form, c0(η ) +c1(η ) σ0 /σ +c2(η ) (σ0/σ ) 2 +c3(η ) (σ0/σ ) 3 . Our MD data for -ln ⁡P0 (η ,σ0) are fitted to such a cubic polynomial and the functions c0(η ) and c1(η ) are found to be statistically indistinguishable from their exact solution forms. Similarly, c2(η ) and c3(η ) agree very well with the Boublík-Mansoori-Carnahan-Starling-Leland and Boublík-Carnahan-Starling-Kolafa formulas. The cubic polynomial is extrapolated (high density) or interpolated (low density) to obtain the chemical potential of the host fluid, or σ0→σ , as β μex =c0+c1+c2+c3 . Excellent agreement between the Carnahan-Starling and Carnahan-Starling-Kolafa theories with our MD data is evident.

  14. Lepidopteran defence droplets - a composite physical and chemical weapon against potential predators

    PubMed Central

    Pentzold, Stefan; Zagrobelny, Mika; Khakimov, Bekzod; Engelsen, Søren Balling; Clausen, Henrik; Petersen, Bent Larsen; Borch, Jonas; Møller, Birger Lindberg; Bak, Søren

    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 predators together and immobilised them. Droplets were characterised by a matrix of an aqueous solution of glycine-rich peptides (H-WG11-NH2) with significant amounts of proteins and glucose. Among the proteins, defensive proteins such as protease inhibitors, proteases and oxidases were abundant. The neurotoxin β-cyanoalanine was also found in the droplets. Despite the presence of cyanogenic glucosides, which release toxic hydrogen cyanide after hydrolysis by a specific β-glucosidase, the only β-glucosidase identified in the droplets (ZfBGD1) was inactive against cyanogenic glucosides. Accordingly, droplets did not release hydrogen cyanide, unless they were mixed with specific β-glucosidases present in the Zygaena haemolymph. Droplets secreted onto the cuticle hardened and formed sharp crystalline-like precipitates that may act as mandible abrasives to chewing predators. Hardening followed water evaporation and formation of antiparallel β-sheets of the peptide oligomers. Consequently, after mild irritation, Zygaena larvae deter predators by viscous and hardening droplets that contain defence proteins and β-cyanoalanine. After severe injury, droplets may mix with exuding haemolymph to release hydrogen cyanide. PMID:26940001

  15. Mapping the chemical potential dependence of current-induced spin polarization in a topological insulator

    NASA Astrophysics Data System (ADS)

    Lee, Joon Sue; Richardella, Anthony; Hickey, Danielle Reifsnyder; Mkhoyan, K. Andre; Samarth, Nitin

    2015-10-01

    We report electrical measurements of the current-induced spin polarization of the surface current in topological insulator devices where contributions from bulk and surface conduction can be disentangled by electrical gating. The devices use a ferromagnetic tunnel junction (permalloy/Al 2O3 ) as a spin detector on a back-gated (Bi,Sb ) 2Te3 channel. We observe hysteretic voltage signals as the magnetization of the detector ferromagnet is switched parallel or antiparallel to the spin polarization of the surface current. The amplitude of the detected voltage change is linearly proportional to the applied dc bias current in the (Bi,Sb ) 2Te3 channel. As the chemical potential is tuned from the bulk bands into the surface state band, we observe an enhancement of the spin-dependent voltages up to 300% within the range of the electrostatic gating. Using a simple model, we extract the spin polarization near charge neutrality (i.e., the Dirac point).

  16. Transport coefficients of heavy quarks around Tc at finite quark chemical potential

    NASA Astrophysics Data System (ADS)

    Berrehrah, H.; Gossiaux, P. B.; Aichelin, J.; Cassing, W.; Torres-Rincon, J. M.; Bratkovskaya, E.

    2014-11-01

    The interactions of heavy quarks with the partonic environment at finite temperature T and finite quark chemical potential μq are investigated in terms of transport coefficients within the dynamical quasiparticle model (DQPM) designed to reproduce the lattice-QCD (lQCD) results (including the partonic equation of state) in thermodynamic equilibrium. These results are confronted with those of nuclear many-body calculations close to the critical temperature Tc. The hadronic and partonic spatial diffusion coefficients join smoothly and show a pronounced minimum around Tc at μq=0 as well as at finite μq. Close to and above Tc its absolute value matches the lQCD calculations for μq=0 . The smooth transition of the heavy-quark transport coefficients from the hadronic to the partonic medium corresponds to a crossover in line with lattice calculations, and differs substantially from perturbative-QCD calculations which show a large discontinuity at Tc. This indicates that in the vicinity of Tc dynamically dressed massive partons should be the effective degrees of freedom in the quark-gluon plasma.

  17. Chemical speciation and potential mobility of heavy metals in the soil of former tin mining catchment.

    PubMed

    Ashraf, M A; Maah, M J; Yusoff, I

    2012-01-01

    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.

  18. Chemical reactivity trends of ergotamine and butenolide from electrostatic potentials and charge sensitivities

    SciTech Connect

    Mrozek, J.; Michalak, A.

    1995-12-05

    A set of reactivity indices, including maps of the electrostatic potential and local and condensed Fukui function (FF) indices in the atomic resolution, are reported for two vasoconstricting mycotoxins: butenolide and ergotamine; both the finite difference approach of Parr and Yan as well as charge sensitivity analysis, determining the charge responses via the inversion of the hardness tensor, have been used to generate the FF data. These two routes of arriving at the atomic FF indices provide an opportunity to evaluate the available parametrizations of the semiempirical NDDO-type of methods which have been used to determine the input charge distribution; namely, the best parametrization should generate consistent FF predictions resulting from both approaches. For butenolide, the MNDO parametrization was found to fulfill this consistency requirement. The chemical reactivity information has been used to trace possible similarities in reactivity trends of the butenolide molecule and the related fragment of ergotamine, toward hypothetical nucleophilic, electrophilic, and radical attacks. These predictions have been compared to experimental data available for other unsaturated lactones. 13 refs., 18 figs., 1 tab.

  19. Lepidopteran defence droplets - a composite physical and chemical weapon against potential predators.

    PubMed

    Pentzold, Stefan; Zagrobelny, Mika; Khakimov, Bekzod; Engelsen, Søren Balling; Clausen, Henrik; Petersen, Bent Larsen; Borch, Jonas; Møller, Birger Lindberg; Bak, Søren

    2016-03-04

    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 predators together and immobilised them. Droplets were characterised by a matrix of an aqueous solution of glycine-rich peptides (H-WG11-NH2) with significant amounts of proteins and glucose. Among the proteins, defensive proteins such as protease inhibitors, proteases and oxidases were abundant. The neurotoxin β-cyanoalanine was also found in the droplets. Despite the presence of cyanogenic glucosides, which release toxic hydrogen cyanide after hydrolysis by a specific β-glucosidase, the only β-glucosidase identified in the droplets (ZfBGD1) was inactive against cyanogenic glucosides. Accordingly, droplets did not release hydrogen cyanide, unless they were mixed with specific β-glucosidases present in the Zygaena haemolymph. Droplets secreted onto the cuticle hardened and formed sharp crystalline-like precipitates that may act as mandible abrasives to chewing predators. Hardening followed water evaporation and formation of antiparallel β-sheets of the peptide oligomers. Consequently, after mild irritation, Zygaena larvae deter predators by viscous and hardening droplets that contain defence proteins and β-cyanoalanine. After severe injury, droplets may mix with exuding haemolymph to release hydrogen cyanide.

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

    PubMed Central

    Ashraf, M. A.; Maah, M. J.; Yusoff, I.

    2012-01-01

    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. PMID:22566758

  1. Subcellular distribution and chemical forms of cadmium in Impatiens walleriana in relation to its phytoextraction potential.

    PubMed

    Lai, Hung-Yu

    2015-11-01

    Impatiens (Impatiens walleriana) has been shown to be a potential cadmium (Cd) hyperaccumulator, but its mechanisms in accumulation and detoxification have not been reported. Rooted cuttings of Impatiens were planted in artificially Cd-contaminated soils for 50 days with total target concentrations of 0, 10, 20, 40, 80, and 120 mg/kg. The subcellular distribution and chemical forms of Cd in the different organs were analyzed after the pot experiment. Compared with the control group, various Cd treatments affected the growth exhibitions of Impatiens, but most of them were not statistically significant. The Cd accumulation of different organs increased with an increase in the soil Cd concentrations for most of the treatments, and it was in the decreasing order of root>stem>leaf. In the roots of Impatiens, Cd was mainly compartmentalized in the soluble fraction (Fs), which has a high migration capacity and will further translocate to the shoot. The Cd was mainly compartmentalized in the cell wall fraction (Fcw) in the shoots as a mechanism of tolerance. Most of the Cd in the various organs of Impatiens was mainly in the forms of pectate and protein-integrated (FNaCl), whereas a minor portion was a water soluble fraction (FW). The experimental results show that the Cd in the Fs, FW, and FNaCl in the roots of Impatiens had a high mobility and will further translocate to the shoot. They could be used to estimate the Cd accumulated in the shoots of Impatiens.

  2. The pDynamo Program for Molecular Simulations using Hybrid Quantum Chemical and Molecular Mechanical Potentials.

    PubMed

    Field, Martin J

    2008-07-01

    The pDynamo program has been developed for the simulation of molecular systems using hybrid quantum chemical (QC) and molecular mechanical (MM) potentials. pDynamo is written in a mixture of the computer languages Python and C and is a successor to the previous version of Dynamo, now denoted fDynamo, that was written in Fortran 90 (J. Comput. Chem. 2000, 21, 1088). The current version of Dynamo has a similar range of functionality to the older one but extends it in some significant ways, including the addition of a density functional theory QC capability. This paper gives a general description of pDynamo and outlines some of the advantages and disadvantages that have been encountered in switching computer languages. Some technical aspects of the implementation of pDynamo's algorithms are also discussed and illustrated with the results of example calculations. pDynamo is available on the Web at the address http://www.pdynamo.org and is released under the CeCILL license which is equivalent to the GNU general public license but conforms to the principles of French law.

  3. The effect of finite temperature and chemical potential on nucleon properties in the logarithmic quark sigma model

    NASA Astrophysics Data System (ADS)

    Abu-Shady, M.; Abu-Nab, A.

    2015-12-01

    The logarithmic quark sigma model is applied to study the nucleon properties at finite temperature and chemical potential. The field equations have been solved numerically in the mean-field approximation by using the extended iteration method at finite temperature and baryon chemical potential. Baryon properties are investigated, such as the hedgehog mass, the magnetic moments of the proton and neutron, and the pion-nucleon coupling constant. We find that the hedgehog mass and the magnetic moments of the proton and neutron increase with increasing temperature and chemical potential, while the pion-nucleon coupling constant decreases. A comparison with the original sigma model and QCD sum rules is presented. We conclude that the logarithmic quark sigma model successfully describes baryon properties of a hot and dense medium.

  4. Isospin-violating dark matter in the light of recent data

    NASA Astrophysics Data System (ADS)

    Yaguna, Carlos E.

    2017-03-01

    In scenarios where dark matter interacts differently with protons and neutrons (isospin-violating dark matter), the interpretation of the experimental limits on the dark matter spin-independent cross section may be significantly modified. On the one hand, the direct detection constraints are shifted depending on the target nucleus, possibly changing the hierarchy among different experiments. On the other hand, the relative strength between the bounds from neutrino detectors and those from direct detection experiments is altered, allowing the former to be more competitive. In this paper, the status of isospin-violating dark matter is assessed in the light of recent data, and the prospects for its detection in the near future are analyzed. We find, for example, that there are regions in the parameter space where IceCube currently provides the most stringent limits on the spin-independent cross section, or others where the expected sensitivity of DEAP-3600 is well above the LUX exclusion limit. Our results highlight the complementarity among different targets in direct detection experiments, and between direct detection and neutrino searches in the quest for a dark matter signal.

  5. Change of Electroweak Nuclear Reaction Rates by CP- and Isospin Symmetry Breaking - A Model Calculation

    NASA Astrophysics Data System (ADS)

    Stumpf, Harald

    2006-09-01

    Based on the assumption that electroweak bosons, leptons and quarks possess a substructure of elementary fermionic constituents, in previous papers the effect of CP-symmetry breaking on the effective dynamics of these particles was calculated. Motivated by the phenomenological procedure in this paper, isospin symmetry breaking will be added and the physical consequences of these calculations will be discussed. The dynamical law of the fermionic constituents is given by a relativistically invariant nonlinear spinor field equation with local interaction, canonical quantization, selfregularization and probability interpretation. The corresponding effective dynamics is derived by algebraic weak mapping theorems. In contrast to the commonly applied modifications of the quark mass matrices, CP-symmetry breaking is introduced into this algebraic formalism by an inequivalent vacuum with respect to the CP-invariant case, represented by a modified spinor field propagator. This leads to an extension of the standard model as effective theory which contains besides the "electric" electroweak bosons additional "magnetic" electroweak bosons and corresponding interactions. If furthermore the isospin invariance of the propagator is broken too, it will be demonstrated in detail that in combination with CP-symmetry breaking this induces a considerable modification of electroweak nuclear reaction rates.

  6. Isospin quartic term in the kinetic energy of neutron-rich nucleonic matter

    NASA Astrophysics Data System (ADS)

    Cai, Bao-Jun; Li, Bao-An

    2015-07-01

    The energy of a free gas of neutrons and protons is well known to be approximately isospin parabolic with a negligibly small quartic term of only 0.45 MeV at the saturation density of nuclear matter ρ0=0.16 fm-3 . Using an isospin-dependent single-nucleon momentum distribution including a high (low) momentum tail (depletion) with its shape parameters constrained by recent high-energy electron scattering and medium-energy nuclear photodisintegration experiments as well as the state-of-the-art calculations of the deuteron wave function and the equation of state of pure neutron matter near the unitary limit within several modern microscopic many-body theories, we show for the first time that the kinetic energy of interacting nucleons in neutron-rich nucleonic matter has a significant quartic term of 7.18 ±2.52 MeV. Such a large quartic term has broad ramifications in determining the equation of state of neutron-rich nucleonic matter using observables of nuclear reactions and neutron stars.

  7. Isospin symmetry violating effects and scattering length extraction from kaon decays

    SciTech Connect

    Gevorkyan, S. R.

    2013-08-15

    The isospin symmetry breaking effects in the charged kaons decays to two or three pions are considered. In semileptonic decay K{sup {+-}} {yields} {pi}{sup +}{pi}{sup -}e{sup {+-}}{nu} (called K{sub e4}) these effects turn out to be crucial for correct extraction of {pi}{pi} scattering lengths. Taking in account electromagnetic interaction between the pions in the final state and isospin symmetry breaking due to different masses of charged and neutral pions allows to adjust the values of scattering lengths obtained from experimental data on K{sub e4} decay and predictions of Chiral Perturbation Theory (ChPT). Final state interactions of pions in the decay K{sup {+-}} {yields} {pi}{sup {+-}}{pi}{sup 0}{pi}{sup 0} leading to the anomaly (cusp) in the {pi}{sup 0}{pi}{sup 0} invariant mass distribution in the vicinity of charged pions' threshold are discussed and recent results of accounting of the electromagnetic interaction among charged pions leading to {pi}{sup +}{pi}{sup -} bound states (pioniumatom) just under the charged pions' threshold are presented.

  8. Nuclear response theory for spin-isospin excitations in a relativistic quasiparticle-phonon coupling framework

    NASA Astrophysics Data System (ADS)

    Robin, Caroline; Litvinova, Elena

    2016-07-01

    A new theoretical approach to spin-isospin excitations in open-shell nuclei is presented. The developed method is based on the relativistic meson-exchange nuclear Lagrangian of Quantum Hadrodynamics and extends the response theory for superfluid nuclear systems beyond relativistic quasiparticle random phase approximation in the proton-neutron channel (pn-RQRPA). The coupling between quasiparticle degrees of freedom and collective vibrations (phonons) introduces a time-dependent effective interaction, in addition to the exchange of pion and ρ -meson taken into account without retardation. The time-dependent contributions are treated in the resonant time-blocking approximation, in analogy to the previously developed relativistic quasiparticle time-blocking approximation (RQTBA) in the neutral (non-isospin-flip) channel. The new method is called proton-neutron RQTBA (pn-RQTBA) and is applied to the Gamow-Teller resonance in a chain of neutron-rich nickel isotopes 68-78Ni . A strong fragmentation of the resonance along with quenching of the strength, as compared to pn-RQRPA, is obtained. Based on the calculated strength distribution, beta-decay half-lives of the considered isotopes are computed and compared to pn-RQRPA half-lives and to experimental data. It is shown that a considerable improvement of the half-life description is obtained in pn-RQTBA because of the spreading effects, which bring the lifetimes to a very good quantitative agreement with data.

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

    PubMed

    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.

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

    PubMed Central

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

    2016-01-01

    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. PMID:27023588

  11. Individual complex Dirac eigenvalue distributions from random matrix theory and comparison to quenched lattice QCD with a quark chemical potential.

    PubMed

    Akemann, G; Bloch, J; Shifrin, L; Wettig, T

    2008-01-25

    We analyze how individual eigenvalues of the QCD Dirac operator at nonzero quark chemical potential are distributed in the complex plane. Exact and approximate analytical results for both quenched and unquenched distributions are derived from non-Hermitian random matrix theory. When comparing these to quenched lattice QCD spectra close to the origin, excellent agreement is found for zero and nonzero topology at several values of the quark chemical potential. Our analytical results are also applicable to other physical systems in the same symmetry class.

  12. Dilepton production as a useful probe of quark gluon plasma with temperature dependent chemical potential quark mass

    NASA Astrophysics Data System (ADS)

    Kumar, Yogesh; Singh, S. Somorendro

    2016-07-01

    We extend the previous study of dilepton production using [S. Somorendro Singh and Y. Kumar, Can. J. Phys. 92 (2014) 31] based on a simple quasiparticle model of quark-gluon plasma (QGP). In this model, finite value of quark mass uses temperature dependent chemical potential the so-called Temperature Dependent Chemical Potential Quark Mass (TDCPQM). We calculate dilepton production in the relevant range of mass region. It is observed that the production rate is marginally enhanced from the earlier work. This is due to the effect of TDCPQM and its effect is highly significant in the production of dilepton.

  13. 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.

    PubMed

    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.

  14. Deciphering potential chemical compounds of gaseous oxidized mercury in Florida, USA

    NASA Astrophysics Data System (ADS)

    Huang, Jiaoyan; Miller, Matthieu B.; Edgerton, Eric; Sexauer Gustin, Mae

    2017-02-01

    The highest mercury (Hg) wet deposition in the United States of America (USA) occurs along the Gulf of Mexico, and in the southern and central Mississippi River Valley. Gaseous oxidized Hg (GOM) is thought to be a major contributor due to high water solubility and reactivity. Therefore, it is critical to understand concentrations, potential for wet and dry deposition, and GOM compounds present in the air. Concentrations and dry-deposition fluxes of GOM were measured and calculated for Naval Air Station Pensacola Outlying Landing Field (OLF) in Florida using data collected by a Tekran® 2537/1130/1135, the University of Nevada Reno Reactive Mercury Active System (UNRRMAS) with cation exchange and nylon membranes, and the Aerohead samplers that use cation-exchange membranes to determine dry deposition. Relationships with Tekran®-derived data must be interpreted with caution, since the GOM concentrations measured are biased low depending on the chemical compounds in air and interferences with water vapor and ozone.Criteria air pollutants were concurrently measured. This allowed for comparison and better understanding of GOM.In addition to other methods previously applied at OLF, use of the UNRRMAS provided a platform for determination of the chemical compounds of GOM in the air. Results from nylon membranes with thermal desorption analyses indicated seven GOM compounds in this area, including HgBr2, HgCl2, HgO, Hg-nitrogen and sulfur compounds, and two unknown compounds. This indicates that the site is influenced by different gaseous phase reactions and sources. Using back-trajectory analysis during a high-GOM event related to high CO, but average SO2, indicated air parcels moved from the free troposphere and across Arkansas, Mississippi, and Alabama at low elevation (< 300 m). This event was initially characterized by HgBr2, followed by a mixture of GOM compounds. Overall, GOM chemistry indicates oxidation reactions with local mobile source pollutants and long

  15. Framework for identifying chemicals with structural features associated with the potential to act as developmental or reproductive toxicants.

    PubMed

    Wu, Shengde; Fisher, Joan; Naciff, Jorge; Laufersweiler, Michael; Lester, Cathy; Daston, George; Blackburn, Karen

    2013-12-16

    Developmental and reproductive toxicity (DART) end points are important hazard end points that need to be addressed in the risk assessment of chemicals to determine whether or not they are the critical effects in the overall risk assessment. These hazard end points are difficult to predict using current in silico tools because of the diversity of mechanisms of action that elicit DART effects and the potential for narrow windows of vulnerability. DART end points have been projected to consume the majority of animals used for compliance with REACH; thus, additional nonanimal predictive tools are urgently needed. This article presents an empirically based decision tree for determining whether or not a chemical has receptor-binding properties and structural features that are consistent with chemical structures known to have toxicity for DART end points. The decision tree is based on a detailed review of 716 chemicals (664 positive, 16 negative, and 36 with insufficient data) that have DART end-point data and are grouped into defined receptor binding and chemical domains. When tested against a group of chemicals not included in the training set, the decision tree is shown to identify a high percentage of chemicals with known DART effects. It is proposed that this decision tree could be used both as a component of a screening system to identify chemicals of potential concern and as a component of weight-of-evidence decisions based on structure-activity relationships (SAR) to fill data gaps without generating additional test data. In addition, the chemical groupings generated could be used as a starting point for the development of hypotheses for in vitro testing to elucidate mode of action and ultimately in the development of refined SAR principles for DART that incorporate mode of action (adverse outcome pathways).

  16. Surveillance of potentially hazardous chemicals in food in the United Kingdom.

    PubMed

    Knowles, M E; Bell, J R; Norman, J A; Watson, D H

    1991-01-01

    Surveillance of chemical contaminants in food plays an important role in helping to ensure a safe food supply in those countries that undertake it. This paper reviews the methods used in the UK as a means of highlighting the essential elements required by any food chemical surveillance programme. The following topics have been covered: quantifying food consumption, setting priorities in food surveillance, developing a common approach to the surveillance of different chemicals in the food supply (including the use of Total and Duplicate Diet Studies), estimating human intakes of chemicals from the diet, developing suitably sensitive and reliable methods of analysis, obtaining representative samples, and assessing and managing risk.

  17. Potential of lattice Boltzmann to model droplets on chemically stripe-patterned substrates

    NASA Astrophysics Data System (ADS)

    Patrick Jansen, H.; Sotthewes, K.; Zandvliet, Harold J. W.; Kooij, E. Stefan

    2016-01-01

    Lattice Boltzmann modelling (LBM) has recently been applied to a range of different wetting situations. Here we demonstrate its potential in representing complex kinetic effects encountered in droplets on chemically stripe-patterned surfaces. An ultimate example of the power of LBM is provided by comparing simulations and experiments of impacting droplets with varying Weber numbers. Also, the shape evolution of droplets is discussed in relation to their final shape. The latter can then be compared to Surface Evolver (SE) results, since under the proper boundary conditions both approaches should yield the same configuration in a static state. During droplet growth in LBM simulations, achieved by increasing the density within the droplet, the contact line initially advances in the direction parallel to the stripes, therewith increasing its aspect ratio. Once the volume becomes too large the droplet starts wetting additional stripes, leading to a lower aspect ratio. The maximum aspect ratio is shown to be a function of the width ratio of the hydrophobic and hydrophilic stripes and also their absolute widths. In the limit of sufficiently large stripe widths the aspect ratio is solely dependent on the relative stripe widths. The maximum droplet aspect ratio in the LBM simulations is compared to SE simulations and results are shown to be in good agreement. Additionally, we also show the ability of LBM to investigate single stripe wetting, enabling determination of the maximum aspect ratio that can be achieved in the limit of negligible hydrophobic stripe width, under the constraint that the stripe widths are large enough such that they are not easily crossed.

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

    ERIC Educational Resources Information Center

    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,…

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

    EPA Science Inventory

    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...

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

    EPA Science Inventory

    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...

  1. COMPARISON OF CHEMICAL SCREENING AND RANKING APPROACHES: THE WASTE MINIMIZATION PRIORITIZATION TOOL VERSUS TOXIC EQUIVALENCY POTENTIALS

    EPA Science Inventory

    Chemical screening in the United States is often conducted using scoring and ranking methodologies. Linked models accounting for chemical fate, exposure, and toxicological effects are generally preferred in Europe and in product Life Cycle Assessment. For the first time, a compar...

  2. Using in Vitro High Throughput Screening Assays to Identify Potential Endocrine-Disrupting Chemicals

    EPA Science Inventory

    Over the past 20 years, an increased focus on detecting environmental chemicals posing a risk of adverse effects due to endocrine disruption has driven the creation of the U.S. EPA Endocrine Disruptor Screening Program (EDSP). Thousands of chemicals are subject to the EDSP, whic...

  3. Chemical potentials and phase equilibria of Lennard-Jones mixtures: a self-consistent integral equation approach.

    PubMed

    Wilson, D Scott; Lee, Lloyd L

    2005-07-22

    We explore the vapor-liquid phase behavior of binary mixtures of Lennard-Jones-type molecules where one component is supercritical, given the system temperature. We apply the self-consistency approach to the Ornstein-Zernike integral equations to obtain the correlation functions. The consistency checks include not only thermodynamic consistencies (pressure consistency and Gibbs-Duhem consistency), but also pointwise consistencies, such as the zero-separation theorems on the cavity functions. The consistencies are enforced via the bridge functions in the closure which contain adjustable parameters. The full solution requires the values of not only the monomer chemical potentials, but also the dimer chemical potentials present in the zero-separation theorems. These are evaluated by the direct chemical-potential formula [L. L. Lee, J. Chem. Phys. 97, 8606 (1992)] that does not require temperature nor density integration. In order to assess the integral equation accuracy, molecular-dynamics simulations are carried out alongside the states studied. The integral equation results compare well with simulation data. In phase calculations, it is important to have pressure consistency and valid chemical potentials, since the matching of phase boundaries requires the equality of the pressures and chemical potentials of both the liquid and vapor phases. The mixtures studied are methane-type and pentane-type molecules, both characterized by effective Lennard-Jones potentials. Calculations on one isotherm show that the integral equation approach yields valid answers as compared with the experimental data of Sage and Lacey. To study vapor-liquid phase behavior, it is necessary to use consistent theories; any inconsistencies, especially in pressure, will vitiate the phase boundary calculations.

  4. Non-Chemical Distant Cellular Interactions as a potential confounder of cell biology experiments

    PubMed Central

    Farhadi, Ashkan

    2014-01-01

    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. PMID:25368582

  5. Estimating the Potential Toxicity of Chemicals Associated with Hydraulic Fracturing Operations Using Quantitative Structure-Activity Relationship Modeling.

    PubMed

    Yost, Erin E; Stanek, John; DeWoskin, Robert S; Burgoon, Lyle D

    2016-07-19

    The United States Environmental Protection Agency (EPA) identified 1173 chemicals associated with hydraulic fracturing fluids, flowback, or produced water, of which 1026 (87%) lack chronic oral toxicity values for human health assessments. To facilitate the ranking and prioritization of chemicals that lack toxicity values, it may be useful to employ toxicity estimates from quantitative structure-activity relationship (QSAR) models. Here we describe an approach for applying the results of a QSAR model from the TOPKAT program suite, which provides estimates of the rat chronic oral lowest-observed-adverse-effect level (LOAEL). Of the 1173 chemicals, TOPKAT was able to generate LOAEL estimates for 515 (44%). To address the uncertainty associated with these estimates, we assigned qualitative confidence scores (high, medium, or low) to each TOPKAT LOAEL estimate, and found 481 to be high-confidence. For 48 chemicals that had both a high-confidence TOPKAT LOAEL estimate and a chronic oral reference dose from EPA's Integrated Risk Information System (IRIS) database, Spearman rank correlation identified 68% agreement between the two values (permutation p-value =1 × 10(-11)). These results provide support for the use of TOPKAT LOAEL estimates in identifying and prioritizing potentially hazardous chemicals. High-confidence TOPKAT LOAEL estimates were available for 389 of 1026 hydraulic fracturing-related chemicals that lack chronic oral RfVs and OSFs from EPA-identified sources, including a subset of chemicals that are frequently used in hydraulic fracturing fluids.

  6. Chemical potential shift in organic field-effect transistors identified by soft X-ray operando nano-spectroscopy

    SciTech Connect

    Nagamura, Naoka Kitada, Yuta; Honma, Itaru; Tsurumi, Junto; Matsui, Hiroyuki; Takeya, Jun; Horiba, Koji; Oshima, Masaharu

    2015-06-22

    A chemical potential shift in an organic field effect transistor (OFET) during operation has been revealed by soft X-ray operando nano-spectroscopy analysis performed using a three-dimensional nanoscale electron-spectroscopy chemical analysis system. OFETs were fabricated using ultrathin (3 ML or 12 nm) single-crystalline C10-DNBDT-NW films on SiO{sub 2} (200 nm)/Si substrates with a backgate electrode and top source/drain Au electrodes, and C 1s line profiles under biasing at the backgate and drain electrodes were measured. When applying −30 V to the backgate, there is C 1s core level shift of 0.1 eV; this shift can be attributed to a chemical potential shift corresponding to band bending by the field effect, resulting in p-type doping.

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

    ERIC Educational Resources Information Center

    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…

  8. An in vitro screening method to evaluate chemicals as potential chemotherapeutants to control Aeromonas hydrophila infection in channel catfish

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Using catfish gill cells G1B and four chemicals (hydrogen peroxide, sodium chloride, potassium permanganate, and D-mannose), the feasibility of using an in vitro screening method to identify potential effective chemotherapeutants was evaluated in this study. In vitro screening results revealed that,...

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

    PubMed

    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.

  10. NMR ANALYSIS OF MALE FATHEAD MINNOW URINARY METABOLITES: A POTENTIAL APPROACH FOR STUDYING IMPACTS OF CHEMICAL EXPOSURES

    EPA Science Inventory

    The potential for profiling endogenous 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 w...

  11. Finite size effects in the presence of a chemical potential: A study in the classical nonlinear O(2) sigma model

    NASA Astrophysics Data System (ADS)

    Banerjee, Debasish; Chandrasekharan, Shailesh

    2010-06-01

    In the presence of a chemical potential, the physics of level crossings leads to singularities at zero temperature, even when the spatial volume is finite. These singularities are smoothed out at a finite temperature but leave behind nontrivial finite size effects which must be understood in order to extract thermodynamic quantities using Monte Carlo methods, particularly close to critical points. We illustrate some of these issues using the classical nonlinear O(2) sigma model with a coupling β and chemical potential μ on a 2+1-dimensional Euclidean lattice. In the conventional formulation this model suffers from a sign problem at nonzero chemical potential and hence cannot be studied with the Wolff cluster algorithm. However, when formulated in terms of the worldline of particles, the sign problem is absent, and the model can be studied efficiently with the “worm algorithm.” Using this method we study the finite size effects that arise due to the chemical potential and develop an effective quantum mechanical approach to capture the effects. As a side result we obtain energy levels of up to four particles as a function of the box size and uncover a part of the phase diagram in the (β,μ) plane.

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

    PubMed

    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.

  13. Metal-Organic Frameworks as Potential Platforms for Carbon Dioxide Capture and Chemical Transformation

    NASA Astrophysics Data System (ADS)

    Gao, Wenyang

    The anthropogenic carbon dioxide (CO2) emission into the atmosphere, mainly through the combustion of fossil fuels, has resulted in a balance disturbance of the carbon cycle. Overwhelming scientific evidence proves that the escalating level of atmospheric CO2 is deemed as the main culprit for global warming and climate change. It is thus imperative to develop viable CO2 capture and sequestration (CCS) technologies to reduce CO2 emissions, which is also essential to avoid the potential devastating effects in future. The drawbacks of energy-cost, corrosion and inefficiency for amine-based wet-scrubbing systems which are currently used in industry, have prompted the exploration of alternative approaches for CCS. Extensive efforts have been dedicated to the development of functional porous materials, such as activated carbons, zeolites, porous organic polymers, and metal-organic frameworks (MOFs) to capture CO2. However, these adsorbents are limited by either poor selectivity for CO2 separation from gas mixtures or low CO2 adsorption capacity. Therefore, it is still highly demanding to design next-generation adsorbent materials fulfilling the requirements of high CO2 selectivity and enough CO2 capacity, as well as high water/moisture stability under practical conditions. Metal-organic frameworks (MOFs) have been positioned at the forefront of this area as a promising type of candidate amongst various porous materials. This is triggered by the modularity and functionality of pore size, pore walls and inner surface of MOFs by use of crystal engineering approaches. In this work, several effective strategies, such as incorporating 1,2,3-triazole groups as moderate Lewis base centers into MOFs and employing flexible azamacrocycle-based ligands to build MOFs, demonstrate to be promising ways to enhance CO 2 uptake capacity and CO2 separation ability of porous MOFs. It is revealed through in-depth studies on counter-intuitive experimental observations that the local electric

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

    PubMed

    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.

  15. A Mechanical Analogue for Chemical Potential, Extent of Reaction, and the Gibbs Energy.

    ERIC Educational Resources Information Center

    Glass, Samuel V.; DeKock, Roger L.

    1998-01-01

    Presents an analogy that relates the one-dimensional mechanical equilibrium of a rigid block between two Hooke's law springs and the chemical equilibrium of two perfect gases using ordinary materials. (PVD)

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

    PubMed Central

    Sablon, Ludovic; Dickens, Joseph C.; Haubruge, Éric; Verheggen, François J.

    2012-01-01

    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. PMID:26466794

  17. Potential impacts of agricultural chemicals on waterfowl and other wildlife inhabiting prairie wetlands: An evaluation of research needs and approaches

    USGS Publications Warehouse

    Grue, C.E.; DeWeese, L.R.; Mineau, P.; Swanson, G.A.; Foster, J.R.; Arnold, P.M.; Huckins, J.N.; Sheenan, P.J.; Marshall, W.K.; Ludden, A.P.

    1986-01-01

    The potential for agricultural chemicals to enter prairie-pothole wetlands and impact wildlife dependent on these wetlands for survival and reproduction appears to be great. However, the actual risk to wetland wildlife from the inputs of these chemicals cannot be adequately assessed at this time, because of insufficient data. Available data on the use of pesticides in the prairie-pothole region and the toxicity of these pesticides suggest that insecticides pose the greatest hazard to wetland wildlife, particularly birds. The majority of the most widely used insecticides within the region are very toxic to aquatic invertebrates and birds. Of particular concern are the impacts of agricultural chemicals on the quality of the remaining wetlands in the region and whether or not these impacts have contributed to observed declines in waterfowl populations. Although existing data suggest that adult and juvenile waterfowl may not be more sensitive to these chemicals than are other wetland wildlife, their food habits and feeding behaviors may make them more vulnerable to direct toxic effects or chemical-induced changes in the abundance of aquatic invertebrates. Laboratory and field studies in the United States and Canada are critically needed to assess these potential impacts.

  18. The reaction-field effect on the chemical potentials of polar aprotic non-aromatic liquids 1. Vapour pressure

    NASA Astrophysics Data System (ADS)

    Rosseinsky, D. R.; Stead, K.; Mowforth, C. W.

    1998-10-01

    The reaction field for the interaction of a molecule with its identical neighbours is shown to be a major determinant of the chemical potential of many dipolar liquids. The electrostatic potential w, derived for immersion of the dipolar molecule in its own kind, and notably comprising solely static and hf permittivities, is equated with the difference between the polar-liquid chemical potential and that of an isostructural non-polar hydrocarbon. For all the 26 non-aromatic Onsager liquids for which the requisite data are available, acceptable conformity is established of the vapour pressure calculated from w with that observed, fluorocarbons excepted. If w turns out to be small, vapour pressures of (these 12) dipolars approximate quite closely to those of the isostructural non-polars, as expected. For ketones and nitroalkanes varied-temperature data are available and well reproduced via w: thus calculated vaporization enthalpies equal the observed.

  19. Chemical potential constraints on the composition and subcellular localization of proteins

    NASA Astrophysics Data System (ADS)

    Dick, J. M.; Helgeson, H. C.

    2004-12-01

    The distribution and speciation of the metallome in organisms is amenable to study using thermodynamic calculations that take into account the chemical potentials obtaining in living cells. In particular, subcellular spatial gradients of the negative logarithms of the activities of the electron and proton (pe and pH, respectively) strongly influence the speciation of aqueous metals and other inorganic species, as well as aqueous organic and biomacromolecular species. Although pe-pH diagrams are commonly used to describe speciation in inorganic aqueous systems, they have not been applied to assess and quantify the relative stabilities of biomacromolecules in living organisms. Nevertheless, there is much to be gained by doing so. The purpose of the present communication is to demonstrate this by generating pe-pH and other equilibrium activity diagrams for proteins in the system C-H-N-O-S. The relative abundances of amino acid residues in the proteins considered are representative of proteins found in different subcellular locations. For example, the boundaries of the stability fields for extracellular, cytoplasmic, and nuclear proteins can be assessed and portrayed on pe-pH diagrams. By overlaying pe-pH diagrams for proteins with those for metals, one can predict the oxidation states of metals compatible with the proteins found in the different subcellular locations. The standard molal thermodynamic properties of these proteins can be estimated from group additivity algorithms that include provision for protein ionization as a function of solution pH. The temperature and pressure dependence of these properties can be computed with the aid of the revised HKF equations of state. Because quantifying the relative stabilities of proteins is a multidimensional problem, a Gibbs free energy minimization software package was used to carry out a plethora of computer experiments for specified temperatures, pressures, and bulk compositions. Plotting the results of the Gibbs free

  20. Isospin-violating dark-matter-nucleon scattering via two-Higgs-doublet-model portals

    SciTech Connect

    Drozd, Aleksandra; Grzadkowski, Bohdan; Gunion, John F.; Jiang, Yun

    2016-10-24

    We show that in a multi-Higgs model in which one Higgs fits the LHC 125 GeV state, one or more of the other Higgs bosons can mediate DM-nucleon interactions with maximal DM isospin violation being possible for appropriate Higgs-quark couplings, independent of the nature of DM. We then consider the explicit example of a Type II two-Higgs-doublet model, identifying the h or H as the 125 GeV state while the H or h, respectively, mediates DM-nucleon interactions. Finally, we show that if a stable scalar, S, is added then it can be a viable light DM candidate with correct relic density while obeying all direct and indirect detection limits.

  1. Thermal and quantal isospin and spin fluctuations in heavy ion reactions

    SciTech Connect

    Moretto, L.G.

    1980-01-01

    The isobaric charge distributions are discussed in terms of quantal and classical isospin fluctuations. The roles of mass asymmetry and of the higher giant isovector modes are treated within the framework of a cylinder model that is worked out exactly. Spin fluctuations are considered first in terms of quantal fluctuations in a cylinder model and second in terms of thermal fluctuations in a two-sphere model. The results are applied to the calculation of in- and out-of-plane angular distributions for sequential fission, alpha and gamma decay. Analytical expressions are obtained for the angular distributions. The theoretical predictions are compared with experimental results for sequential fission, alpha, and gamma angular distributions. 23 figures.

  2. Direct CP, Lepton Flavor and Isospin Asymmetries in the Decays B->K(*)l+l-

    SciTech Connect

    Aubert, B.; Bona, M.; Karyotakis, Y.; Lees, J.P.; Poireau, V.; Prencipe, E.; Prudent, X.; Tisserand, V.; Garra Tico, J.; Grauges, E.; Lopez, L.; Palano, A.; Pappagallo, M.; Eigen, G.; Stugu, B.; Sun, L.; Abrams, G.S.; Battaglia, M.; Brown, D.N.; Cahn, R.N.; Jacobsen, R.G.; /LBL, Berkeley /UC, Berkeley /Birmingham U. /Ruhr U., Bochum /Bristol U. /British Columbia U. /Brunel U. /Novosibirsk, IYF /UC, Irvine /UCLA /UC, Riverside /UC, San Diego /UC, Santa Barbara /UC, Santa Cruz /Caltech /Cincinnati U. /Colorado U. /Colorado State U. /Dortmund U. /Dresden, Tech. U. /Ecole Polytechnique /Edinburgh U. /INFN, Ferrara /Ferrara U. /INFN, Ferrara /INFN, Ferrara /Ferrara U. /INFN, Ferrara /INFN, Ferrara /Ferrara U. /Frascati /INFN, Genoa /INFN, Genoa /Genoa U. /INFN, Genoa /INFN, Genoa /Genoa U. /INFN, Genoa /INFN, Genoa /Genoa U. /INFN, Genoa /INFN, Genoa /Genoa U. /Harvard U. /Heidelberg U. /Humboldt U., Berlin /Imperial Coll., London /Iowa U. /Iowa State U. /Johns Hopkins U. /Karlsruhe U., EKP /Orsay, LAL /LLNL, Livermore /Liverpool U. /Queen Mary, U. of London /Royal Holloway, U. of London /Louisville U. /Manchester U. /Maryland U. /Massachusetts U., Amherst /MIT, LNS /McGill U. /INFN, Milan /Milan U. /INFN, Milan /INFN, Milan /Milan U. /Mississippi U. /Montreal U. /Mt. Holyoke Coll. /INFN, Naples /Naples U. /INFN, Naples /INFN, Naples /Naples U. /NIKHEF, Amsterdam /Notre Dame U. /Ohio State U. /Oregon U. /INFN, Padua /Padua U. /INFN, Padua /INFN, Padua /Padua U. /Paris U., VI-VII /Pennsylvania U. /INFN, Perugia /Perugia U. /INFN, Pisa /Pisa U. /INFN, Pisa /Pisa, Scuola Normale Superiore /INFN, Pisa /Pisa U. /INFN, Pisa /Princeton U. /INFN, Rome /INFN, Rome /Rome U. /INFN, Rome /INFN, Rome /Rome U. /INFN, Rome /INFN, Rome /Rome U. /INFN, Rome /INFN, Rome /Rome U. /INFN, Rome /Rostock U. /Rutherford /DSM, DAPNIA, Saclay /South Carolina U. /SLAC /Stanford U., Phys. Dept. /SUNY, Albany /Tennessee U. /Texas U. /Texas U., Dallas /INFN, Turin /Turin U. /INFN, Trieste /Trieste U. /Valencia U., IFIC /Victoria U. /Warwick U. /Wisconsin U., Madison

    2009-03-03

    We measure rate asymmetries for the rare decays B {yields} K{sup (*)}{ell}{sup +}{ell}{sup -}, where {ell}{sup +}{ell}{sup -} is either e{sup +}e{sup -} or {mu}{sup +}{mu}{sup -}, using a sample of 384 million B{bar B} events collected with the BABAR detector at the PEP-II e{sup +}e{sup -} collider. We find no evidence for direct CP or lepton-flavor asymmetries. For dilepton masses below the J/{psi} resonance, we find evidence for unexpectedly large isospin asymmetries in both B {yields} K{ell}{sup +}{ell}{sup -} and B {yields} K*{ell}{sup +}{ell}{sup -} which differ respectively by 3.2{sigma} and 2.7{sigma}, including systematic uncertainties, from the Standard Model expectations.

  3. Measurement of Branching Fractions and CP and Isospin Asymmetry in B->K*(892)gamma Decays

    SciTech Connect

    Aubert, B.

    2009-06-19

    We present an analysis of the decays B{sup 0} {yields} K*{sup 0}(892){gamma} and B{sup +} {yields} K*{sup +}(892){gamma} using a sample of about 383 million B{bar B} events collected with the BABAR detector at the PEP-II asymmetric energy B factory. We measure the branching fractions {Beta}(B{sup 0} {yields} K*{sup 0}{gamma}) = (4.47 {+-} 0.10 {+-} 0.16) x 10{sup -5} and {Beta}(B{sup +} {yields} K*{sup +}{gamma}) = (4.22 {+-} 0.14 {+-} 0.16) x 10{sup -5}. We constrain the direct CP asymmetry to be -0.033 < {Alpha}(B {yields} K*{gamma}) < 0.028 and the isospin asymmetry to be 0.017 < {Delta}{sub 0-} < 0.116, where the limits are determined by the 90% confidence interval and include both the statistical and systematic uncertainties.

  4. GDR as a Probe of the Collective Motion in Nuclei at High Spins, Temperatures or Isospins

    SciTech Connect

    Maj, Adam

    2008-11-11

    The gamma-decay of the Giant Dipole Resonance (GDR), the high-frequency collective vibration of protons against neutrons, has been proven to be a basic probe for the shapes of hot nuclei, especially to study the effective shape evolution caused by the collective rotation of a nucleus. In this context an interesting question arises: what is the nuclear shape at extreme values of spin or temperatures, close to the limit impose by another collective motion--fission, and how evolves the giant dipole collective vibrations as a function of isospin. Short overview of the results from the experiments aimed to answer these questions are presented and possible perspectives of these type of studies for exotic nuclei to be obtained with the novel gamma-calorimeter PARIS and soon available intense radioactive beams are discussed.

  5. Angular and Isospin Asymmetries in the Decays B->K(*)l l-

    SciTech Connect

    Flood, Kevin T.; /Wisconsin U., Madison

    2011-11-08

    We use a sample of 384 million B{bar B} decays collected with the BABAR detector at the PEP-II asymmetric e{sup +}e{sup -} storage ring to study the flavor-changing neutral current decays B {yields} K{sup (*)}{ell}{sup +}{ell}{sup -}, where {ell}{sup +}{ell}{sup -} is either e{sup +}e{sup -} or {mu}{sup +}{mu}{sup -}. We present measurements in two dilepton mass bins, one below the J/{psi} resonance and the other above, of the lepton forward-backward asymmetry {Alpha}{sub FB} and the longitudinal K* polarization F{sub L} in B {yields} K* {ell}{sup +}{ell}{sup -}, along with isospin rate asymmetries in B {yields} K*{ell}{sup +}{ell}{sup -} and B {yields} K{ell}{sup +}{ell}{sup -} final states.

  6. Experimental Guidance for Isospin Symmetry Breaking Calculations via Single Neutron Pickup Reactions

    NASA Astrophysics Data System (ADS)

    Leach, K. G.; Garrett, P. E.; Bangay, J. C.; Bianco, L.; Demand, G. A.; Finlay, P.; Green, K. L.; Phillips, A. A.; Rand, E. T.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Wong, J.; Ball, G.; Faestermann, T.; Krücken, R.; Hertenberger, R.; Wirth, H.-F.; Towner, I. S.

    2013-03-01

    Recent activity in superallowed isospin-symmetry-breaking correction calculations has prompted interest in experimental confirmation of these calculation techniques. The shellmodel set of Towner and Hardy (2008) include the opening of specific core orbitals that were previously frozen. This has resulted in significant shifts in some of the δC values, and an improved agreement of the individual corrected {F}t values with the adopted world average of the 13 cases currently included in the high-precision evaluation of Vud. While the nucleus-to-nucleus variation of {F}t is consistent with the conserved-vector-current (CVC) hypothesis of the Standard Model, these new calculations must be thoroughly tested, and guidance must be given for their improvement. Presented here are details of a 64Zn(ěcd, t)63Zn experiment, undertaken to provide such guidance.

  7. Isospin and a possible interpretation of the newly observed X(1576)

    SciTech Connect

    Guo Fengkun; Shen Pengnian

    2006-11-01

    Recently, the BES Collaboration observed a broad resonant structure X(1576) with a large width being around 800 MeV and assigned its J{sup PC} number to 1{sup --}. We show that the isospin of this resonant structure should be assigned to 1. This state might be a molecule state or a tetraquark state. We study the consequences of a possible K*(892)-{kappa} molecular interpretation. In this scenario, the broad width can easily be understood. Carefully searching this resonant structure in the J/{psi}{yields}{pi}{sup +}{pi}{sup -}{pi}{sup 0} and J/{psi}{yields}K{sup +}K{sup -}{pi}{sup +}{pi}{sup -}{pi}{sup 0} decays should be important for understanding the structure of X(1567)

  8. Isospin and a possible interpretation of the newly observed X(1576)

    NASA Astrophysics Data System (ADS)

    Guo, Feng-Kun; Shen, Peng-Nian

    2006-11-01

    Recently, the BES Collaboration observed a broad resonant structure X(1576) with a large width being around 800 MeV and assigned its JPC number to 1--. We show that the isospin of this resonant structure should be assigned to 1. This state might be a molecule state or a tetraquark state. We study the consequences of a possible K*(892)-κ¯ molecular interpretation. In this scenario, the broad width can easily be understood. Carefully searching this resonant structure in the J/ψ→π+π-π0 and J/ψ→K+K-π+π-π0 decays should be important for understanding the structure of X(1567).

  9. Isospin Dependence of Incomplete Fusion Reactions at 25 MeV/Nucleon

    SciTech Connect

    Amorini, F.; Agodi, C.; Alba, R.; Anzalone, A.; Coniglione, R.; Di Pietro, A.; Figuera, P.; Maiolino, C.; Santonocito, D.; Sapienza, P.; Cardella, G.; Papa, M.; De Filippo, E.; Pagano, A.; Pirrone, S.; Verde, G.; Giuliani, G.; Berceanu, I.; Pop, A.; Cavallaro, S.

    2009-03-20

    {sup 40}Ca+{sup 40,48}Ca,{sup 46}Ti reactions at 25 MeV/nucleon have been studied using the 4{pi} CHIMERA detector. An isospin effect on the competition between fusionlike and binarylike reaction mechanisms has been observed. The probability of producing a heavy residue is lower in the case of N{approx_equal}Z colliding systems as compared to the case of reactions induced on the neutron rich {sup 48}Ca target. Predictions based on constrained molecular dynamics II calculations show that the competition between fusionlike and binary reactions in the selected centrality bins can constrain the parametrization of the symmetry energy and its density dependence in the nuclear equation of state.

  10. Direct CP, lepton flavor, and isospin asymmetries in the decays B-->K(*)l+l-.

    PubMed

    Aubert, B; Bona, M; Karyotakis, Y; Lees, J P; Poireau, V; Prencipe, E; Prudent, X; Tisserand, V; Garra Tico, J; Grauges, E; Lopez, L; Palano, A; Pappagallo, M; Eigen, G; Stugu, B; Sun, L; Abrams, G S; Battaglia, M; Brown, D N; Cahn, R N; Jacobsen, R G; Kerth, L T; Kolomensky, Yu G; Lynch, G; Osipenkov, I L; Ronan, M T; Tackmann, K; Tanabe, T; Hawkes, C M; Soni, N; Watson, A T; Koch, H; Schroeder, T; Walker, D; Asgeirsson, D J; Fulsom, B G; Hearty, C; Mattison, T S; McKenna, J A; Barrett, M; Khan, A; Blinov, V E; Bukin, A D; Buzykaev, A R; Druzhinin, V P; Golubev, V B; Onuchin, A P; Serednyakov, S I; Skovpen, Yu I; Solodov, E P; Todyshev, K Yu; Bondioli, M; Curry, S; Eschrich, I; Kirkby, D; Lankford, A J; Lund, P; Mandelkern, M; Martin, E C; Stoker, D P; Abachi, S; Buchanan, C; Gary, J W; Liu, F; Long, O; Shen, B C; Vitug, G M; Yasin, Z; Zhang, L; Sharma, V; Campagnari, C; Hong, T M; Kovalskyi, D; Mazur, M A; Richman, J D; Beck, T W; Eisner, A M; Flacco, C J; Heusch, C A; Kroseberg, J; Lockman, W S; Schalk, T; Schumm, B A; Seiden, A; Wang, L; Wilson, M G; Winstrom, L O; Cheng, C H; Doll, D A; Echenard, B; Fang, F; Hitlin, D G; Narsky, I; Piatenko, T; Porter, F C; Andreassen, R; Mancinelli, G; Meadows, B T; Mishra, K; Sokoloff, M D; Bloom, P C; Ford, W T; Gaz, A; Hirschauer, J F; Nagel, M; Nauenberg, U; Smith, J G; Ulmer, K A; Wagner, S R; Ayad, R; Soffer, A; Toki, W H; Wilson, R J; Altenburg, D D; Feltresi, E; Hauke, A; Jasper, H; Karbach, M; Merkel, J; Petzold, A; Spaan, B; Wacker, K; Kobel, M J; Mader, W F; Nogowski, R; Schubert, K R; Schwierz, R; Sundermann, J E; Volk, A; Bernard, D; Bonneaud, G R; Latour, E; Thiebaux, Ch; Verderi, M; Clark, P J; Gradl, W; Playfer, S; Watson, J E; Andreotti, M; Bettoni, D; Bozzi, C; Calabrese, R; Cecchi, A; Cibinetto, G; Franchini, P; Luppi, E; Negrini, M; Petrella, A; Piemontese, L; Santoro, V; Baldini-Ferroli, R; Calcaterra, A; de Sangro, R; Finocchiaro, G; Pacetti, S; Patteri, P; Peruzzi, I M; Piccolo, M; Rama, M; Zallo, A; Buzzo, A; Contri, R; Lo Vetere, M; Macri, M M; Monge, M R; Passaggio, S; Patrignani, C; Robutti, E; Santroni, A; Tosi, S; Chaisanguanthum, K S; Morii, M; Marks, J; Schenk, S; Uwer, U; Klose, V; Lacker, H M; Bard, D J; Dauncey, P D; Nash, J A; Panduro Vazquez, W; Tibbetts, M; Behera, P K; Chai, X; Charles, M J; Mallik, U; Cochran, J; Crawley, H B; Dong, L; Meyer, W T; Prell, S; Rosenberg, E I; Rubin, A E; Gao, Y Y; Gritsan, A V; Guo, Z J; Lae, C K; Denig, A G; Fritsch, M; Schott, G; Arnaud, N; Béquilleux, J; D'Orazio, A; Davier, M; Firmino da Costa, J; Grosdidier, G; Höcker, A; Lepeltier, V; Le Diberder, F; Lutz, A M; Pruvot, S; Roudeau, P; Schune, M H; Serrano, J; Sordini, V; Stocchi, A; Wormser, G; Lange, D J; Wright, D M; Bingham, I; Burke, J P; Chavez, C A; Fry, J R; Gabathuler, E; Gamet, R; Hutchcroft, D E; Payne, D J; Touramanis, C; Bevan, A J; Clarke, C K; George, K A; Di Lodovico, F; Sacco, R; Sigamani, M; Cowan, G; Flaecher, H U; Hopkins, D A; Paramesvaran, S; Salvatore, F; Wren, A C; Brown, D N; Davis, C L; Alwyn, K E; Bailey, D; Barlow, R J; Chia, Y M; Edgar, C L; Jackson, G; Lafferty, G D; West, T J; Yi, J I; Anderson, J; Chen, C; Jawahery, A; Roberts, D A; Simi, G; Tuggle, J M; Dallapiccola, C; Li, X; Salvati, E; Saremi, S; Cowan, R; Dujmic, D; Fisher, P H; Koeneke, K; Sciolla, G; Spitznagel, M; Taylor, F; Yamamoto, R K; Zhao, M; Patel, P M; Robertson, S H; Lazzaro, A; Lombardo, V; Palombo, F; Bauer, J M; Cremaldi, L; Eschenburg, V; Godang, R; Kroeger, R; Sanders, D A; Summers, D J; Zhao, H W; Simard, M; Taras, P; Viaud, F B; Nicholson, H; De Nardo, G; Lista, L; Monorchio, D; Onorato, G; Sciacca, C; Raven, G; Snoek, H L; Jessop, C P; Knoepfel, K J; LoSecco, J M; Wang, W F; Benelli, G; Corwin, L A; Honscheid, K; Kagan, H; Kass, R; Morris, J P; Rahimi, A M; Regensburger, J J; Sekula, S J; Wong, Q K; Blount, N L; Brau, J; Frey, R; Igonkina, O; Kolb, J A; Lu, M; Rahmat, R; Sinev, N B; Strom, D; Strube, J; Torrence, E; Castelli, G; Gagliardi, N; Margoni, M; Morandin, M; Posocco, M; Rotondo, M; Simonetto, F; Stroili, R; Voci, C; del Amo Sanchez, P; Ben-Haim, E; Briand, H; Calderini, G; Chauveau, J; David, P; Del Buono, L; Hamon, O; Leruste, Ph; Ocariz, J; Perez, A; Prendki, J; Sitt, S; Gladney, L; Biasini, M; Covarelli, R; Manoni, E; Angelini, C; Batignani, G; Bettarini, S; Carpinelli, M; Cervelli, A; Forti, F; Giorgi, M A; Lusiani, A; Marchiori, G; Morganti, M; Neri, N; Paoloni, E; Rizzo, G; Walsh, J J; Lopes Pegna, D; Lu, C; Olsen, J; Smith, A J S; Telnov, A V; Anulli, F; Baracchini, E; Cavoto, G; del Re, D; Di Marco, E; Faccini, R; Ferrarotto, F; Ferroni, F; Gaspero, M; Jackson, P D; Li Gioi, L; Mazzoni, M A; Morganti, S; Piredda, G; Polci, F; Renga, F; Voena, C; Ebert, M; Hartmann, T; Schröder, H; Waldi, R; Adye, T; Franek, B; Olaiya, E O; Wilson, F F; Emery, S; Escalier, M; Esteve, L; Ganzhur, S F; Hamel de Monchenault, G; Kozanecki, W; Vasseur, G; Yèche, Ch; Zito, M; Chen, X R; Liu, H; Park, W; Purohit, M V; White, R M; Wilson, J R; Allen, M T; Aston, D; Bartoldus, R; Bechtle, P; Benitez, J F; Cenci, R; Coleman, J P; Convery, M R; Dingfelder, J C; Dorfan, J; Dubois-Felsmann, G P; Dunwoodie, W; Field, R C; Gabareen, A M; Gowdy, S J; Graham, M T; Grenier, P; Hast, C; Innes, W R; Kaminski, J; Kelsey, M H; Kim, H; Kim, P; Kocian, M L; Leith, D W G S; Li, S; Lindquist, B; Luitz, S; Luth, V; Lynch, H L; Macfarlane, D B; Marsiske, H; Messner, R; Muller, D R; Neal, H; Nelson, S; O'Grady, C P; Ofte, I; Perazzo, A; Perl, M; Ratcliff, B N; Roodman, A; Salnikov, A A; Schindler, R H; Schwiening, J; Snyder, A; Su, D; Sullivan, M K; Suzuki, K; Swain, S K; Thompson, J M; Va'vra, J; Wagner, A P; Weaver, M; West, C A; Wisniewski, W J; Wittgen, M; Wright, D H; Wulsin, H W; Yarritu, A K; Yi, K; Young, C C; Ziegler, V; Burchat, P R; Edwards, A J; Majewski, S A; Miyashita, T S; Petersen, B A; Wilden, L; Ahmed, S; Alam, M S; Ernst, J A; Pan, B; Saeed, M A; Zain, S B; Spanier, S M; Wogsland, B J; Eckmann, R; Ritchie, J L; Ruland, A M; Schilling, C J; Schwitters, R F; Drummond, B W; Izen, J M; Lou, X C; Bianchi, F; Gamba, D; Pelliccioni, M; Bomben, M; Bosisio, L; Cartaro, C; Della Ricca, G; Lanceri, L; Vitale, L; Azzolini, V; Lopez-March, N; Martinez-Vidal, F; Milanes, D A; Oyanguren, A; Albert, J; Banerjee, Sw; Bhuyan, B; Choi, H H F; Hamano, K; Kowalewski, R; Lewczuk, M J; Nugent, I M; Roney, J M; Sobie, R J; Gershon, T J; Harrison, P F; Ilic, J; Latham, T E; Mohanty, G B; Band, H R; Chen, X; Dasu, S; Flood, K T; Pan, Y; Pierini, M; Prepost, R; Vuosalo, C O; Wu, S L

    2009-03-06

    We measure branching fractions and integrated rate asymmetries for the rare decays B-->K(*)l+l-, where l+l- is either e+e- or micro+micro-, using a sample of 384x10(6) BB events collected with the BABAR detector at the PEP-II e+e- collider. We find no evidence for direct CP or lepton-flavor asymmetries. However, for dilepton masses below the J/psi resonance, we find evidence for unexpectedly large isospin asymmetries in both B-->Kl+l- and B-->K*l+l- which differ, respectively, by 3.2sigma and 2.7sigma, including systematic uncertainties, from the standard model expectations.

  11. Evaluation of a High-Throughput Peptide Reactivity Format Assay for Assessment of the Skin Sensitization Potential of Chemicals

    PubMed Central

    Wong, Chin Lin; Lam, Ai-Leen; Smith, Maree T.; Ghassabian, Sussan

    2016-01-01

    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 highlight

  12. Evaluation of a High-Throughput Peptide Reactivity Format Assay for Assessment of the Skin Sensitization Potential of Chemicals.

    PubMed

    Wong, Chin Lin; Lam, Ai-Leen; Smith, Maree T; Ghassabian, Sussan

    2016-01-01

    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 highlight

  13. Steroid profiling in H295R cells to identify chemicals potentially disrupting the production of adrenal steroids.

    PubMed

    Strajhar, Petra; Tonoli, David; Jeanneret, Fabienne; Imhof, Raphaella M; Malagnino, Vanessa; Patt, Melanie; Kratschmar, Denise V; Boccard, Julien; Rudaz, Serge; Odermatt, Alex

    2017-04-15

    The validated OECD test guideline 456 based on human adrenal H295R cells promotes measurement of testosterone and estradiol production as read-out to identify potential endocrine disrupting chemicals. This study aimed to establish optimal conditions for using H295R cells to detect chemicals interfering with the production of key adrenal steroids. H295R cells' supernatants were characterized by liquid chromatography-mass spectrometry (LC-MS)-based steroid profiling, and the influence of experimental conditions including time and serum content was assessed. Steroid profiles were determined before and after incubation with reference compounds and chemicals to be tested for potential disruption of adrenal steroidogenesis. The H295R cells cultivated according to the OECD test guideline produced progestins, glucocorticoids, mineralocorticoids and adrenal androgens but only very low amounts of testosterone. However, testosterone contained in Nu-serum was metabolized during the 48h incubation. Thus, inclusion of positive and negative controls and a steroid profile of the complete medium prior to the experiment (t=0h) was necessary to characterize H295R cells' steroid production and indicate alterations caused by exposure to chemicals. Among the tested chemicals, octyl methoxycinnamate and acetyl tributylcitrate resembled the corticosteroid induction pattern of the positive control torcetrapib. Gene expression analysis revealed that octyl methoxycinnamate and acetyl tributylcitrate enhanced CYP11B2 expression, although less pronounced than torcetrapib. Further experiments need to assess the toxicological relevance of octyl methoxycinnamate- and acetyl tributylcitrate-induced corticosteroid production. In conclusion, the extended profiling and appropriate controls allow detecting chemicals that act on steroidogenesis and provide initial mechanistic evidence for prioritizing chemicals for further investigations.

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

    USGS Publications Warehouse

    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.

  15. Chemical reactivity indices and mechanism-based read-across for non-animal based assessment of skin sensitisation potential.

    PubMed

    Roberts, David W; Aptula, Aynur O; Patlewicz, Grace; Pease, Camilla

    2008-05-01

    The skin sensitisation potential of chemicals is currently assessed using in vivo methods where the murine local lymph node assay (LLNA) is typically the method of first choice. Current regulatory initiatives are driving the impetus for the use of in vitro/in silico alternative approaches to provide the relevant information needed for the effective assessment of skin sensitisation, for both hazard characterisation and risk assessment purposes. A chemical must undergo a number of steps for it to induce skin sensitisation but the main determining step is formation of a stable covalent association with carrier protein. The ability of a chemical to react covalently with carrier protein nucleophiles relates to both its electrophilic reactivity and its hydrophobicity. This paper focuses on quantitative indices of electrophilic reactivity with nucleophiles, in a chemical mechanism-of-action context, and compares and contrasts the experimental approaches available to generate reactivity data that are suitable for mathematical modelling and making predictions of skin sensitisation potential, using new chemistry data correlated against existing in vivo bioassay data. As such, the paper goes on to describe an illustrative example of how quantitative kinetic measures of reactivity can be usefully and simply applied to perform mechanism-based read-across that enables hazard characterisation of skin sensitisation potential. An illustration of the types of quantitative mechanistic models that could be built using databases of kinetic measures of reactivity, hydrophobicity and existing in vivo bioassay data is also given.

  16. Effect of chemical amendments on remediation of potentially toxic trace elements (PTEs) and soil quality improvement in paddy fields.

    PubMed

    Kim, Sung Chul; Hong, Young Kyu; Oh, Se Jin; Oh, Seung Min; Lee, Sang Phil; Kim, Do Hyung; Yang, Jae E

    2017-04-01

    Remediation of potentially toxic trace elements (PTEs) in paddy fields is fundamental for crop safety. In situ application of chemical amendments has been widely adapted because of its cost-effectiveness and environmental safety. The main purpose of this research was to (1) evaluate the reduction in dissolved concentrations of cadmium (Cd) and arsenic (As) with the application of chemical amendments and (2) monitor microbial activity in the soil to determine the remediation efficiency. Three different chemical amendments, lime stone, steel slag, and acid mine drainage sludge, were applied to paddy fields, and rice (Oryza sativa L. Milyang 23) was cultivated. The application of chemical amendments immobilized both Cd and As in soil. Between the two PTEs, As reduction was significant (p < 0.05) with the addition of chemical amendments, whereas no significant reduction was observed for Cd than that for the control. Among six soil-related variables, PTE concentration showed a negative correlation with soil pH (r = -0.70 for As and r = -0.54 for Cd) and soil respiration (SR) (r = -0.88 for As and r = -0.45 for Cd). This result indicated that immobilization of PTEs in soil is dependent on soil pH and reduces PTE toxicity. Overall, the application of chemical amendments could be utilized for decreasing PTE (As and Cd) bioavailability and increasing microbial activity in the soil.

  17. Peptide reactivity assay using spectrophotometric method for high-throughput screening of skin sensitization potential of chemical haptens.

    PubMed

    Jeong, Yun Hyeok; An, Susun; Shin, Kyeho; Lee, Tae Ryong

    2013-02-01

    Haptens must react with cellular proteins to be recognized by antigen presenting cells. Therefore, monitoring reactivity of chemicals with peptide/protein has been considered an in vitro skin sensitization testing method. The reactivity of peptides with chemicals (peptide reactivity) has usually been monitored by chromatographic methods like HPLC or LC/MS, which are robust tools for monitoring common chemical reactions but are rather expensive and time consuming. Here, we examined the possibility of using spectrophotometric methods to monitor peptide reactivity. Two synthetic peptides, Ac-RWAACAA and Ac-RWAAKAA, were reacted with 48 chemicals (34 sensitizers and 14 non-sensitizers). Peptide reactivity was measured by monitoring unreacted peptides with UV-Vis spectrophotometer using 5,5'-dithiobis-2-nitrobenzoic acid as a detection reagent for the free thiol group of cysteine-containing peptide or fluorometer using fluorescamine™ as a detection reagent for the free amine group of lysine-containing peptide. Chemicals were categorized as sensitizers when they induced more than 10% depletion of cysteine-containing peptide or 20% depletion of lysine-containing peptide. The sensitivity, specificity, and accuracy of this method were 82.4%, 85.7%, and 83.3%, respectively. These results demonstrate that spectrophotometric methods can be easy, fast, and high-throughput screening tools for the prediction of the skin sensitization potential of chemical haptens.

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

    PubMed Central

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

    2015-01-01

    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. 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. Objectives 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. Methods 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. 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 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. Citation Kassotis CD, Tillitt DE, Lin CH, McElroy JA, Nagel SC. 2016. Endocrine-disrupting chemicals and oil and natural gas operations: potential environmental contamination and recommendations to assess complex environmental mixtures. Environ Health Perspect 124:256–264; http://dx.doi.org/10.1289/ehp.1409535 PMID:26311476

  19. Development of Phenotypic and Transcriptional Biomarkers to Evaluate Relative Activity of Potentially Estrogenic Chemicals in Ovariectomized Mice

    PubMed Central

    Winuthayanon, Wipawee; Pockette, Brianna; Kerns, Robnet T.; Foley, Julie F.; Flagler, Norris; Ney, Elizabeth; Suksamrarn, Apichart; Piyachaturawat, Pawinee; Bushel, Pierre R.; Korach, Kenneth S.

    2015-01-01

    Background: Concerns regarding potential endocrine-disrupting chemicals (EDCs) have led to a need for methods to evaluate candidate estrogenic chemicals. Our previous evaluations of two such EDCs revealed a response similar to that of estradiol (E2) at 2 hr, but a less robust response at 24 hr, similar to the short-acting estrogen estriol (E3). Objectives: Microarray analysis using tools to recognize patterns of response have been utilized in the cancer field to develop biomarker panels of transcripts for diagnosis and selection of treatments most likely to be effective. Biological effects elicited by long- versus short-acting estrogens greatly affect the risks associated with exposures; therefore, we sought to develop tools to predict the ability of chemicals to maintain estrogenic responses. Methods: We used biological end points in uterine tissue and a signature pattern–recognizing tool that identified coexpressed transcripts to develop and test a panel of transcripts in order to classify potentially estrogenic compounds using an in vivo system. The end points used are relevant to uterine tissue, but the resulting classification of the compounds is important for other sensitive tissues and species. Results: We evaluated biological and transcriptional end points with proven short- and long-acting estrogens and verified the use of our approach using a phytoestrogen. With our model, we were able to classify the diarylheptanoid D3 as a short-acting estrogen. Conclusions: We have developed a panel of transcripts as biomarkers which, together with biological end points, might be used to screen and evaluate potentially estrogenic chemicals and infer mode of activity. Citation: Hewitt SC, Winuthayanon W, Pockette B, Kerns RT, Foley JF, Flagler N, Ney E, Suksamrarn A, Piyachaturawat P, Bushel PR, Korach KS. 2015. Development of phenotypic and transcriptional biomarkers to evaluate relative activity of potentially estrogenic chemicals in ovariectomized mice. Environ

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

    NASA Astrophysics Data System (ADS)

    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

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

    PubMed Central

    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

  2. Non-chemical stressors and cumulative risk assessment: an overview of current initiatives and potential air pollutant interactions.

    PubMed

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

    2011-06-01

    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

  3. Chemical potential of oxygen in (U, Pu) mixed oxide with Pu/(U+Pu) = 0.46

    NASA Astrophysics Data System (ADS)

    Dawar, Rimpi; Chandramouli, V.; Anthonysamy, S.

    2016-05-01

    Chemical potential of oxygen in (U,Pu) mixed oxide with Pu/(U + Pu) = 0.46 was measured for the first time using H2/H2O gas equilibration combined with solid electrolyte EMF technique at 1073, 1273 and 1473 K covering an oxygen potential range of -525 to -325 kJ mol-1. The effect of oxygen potential on the oxygen to metal ratio was determined. Increase in oxygen potential increases the O/M. In this study the minimum O/M obtained was 1.985 below which reduction was not possible. Partial molar enthalpy ΔHbar O2 and entropy ΔSbar O2 of oxygen were calculated from the oxygen potential data. The values of -752.36 kJ mol-1 and 0.25 kJ mol-1 were obtained for ΔHbar O2 and ΔSbar O2 respectively.

  4. From Chemical Gardens to Fuel Cells: Generation of Electrical Potential and Current Across Self-Assembling Iron Mineral Membranes.

    PubMed

    Barge, Laura M; Abedian, Yeghegis; Russell, Michael J; Doloboff, Ivria J; Cartwright, Julyan H E; Kidd, Richard D; Kanik, Isik

    2015-07-06

    We examine the electrochemical gradients that form across chemical garden membranes and investigate how self-assembling, out-of-equilibrium inorganic precipitates-mimicking in some ways those generated in far-from-equilibrium natural systems-can generate electrochemical energy. Measurements of electrical potential and current were made across membranes precipitated both by injection and solution interface methods in iron-sulfide and iron-hydroxide reaction systems. The battery-like nature of chemical gardens was demonstrated by linking multiple experiments in series which produced sufficient electrical energy to light an external light-emitting diode (LED). This work paves the way for determining relevant properties of geological precipitates that may have played a role in hydrothermal redox chemistry at the origin of life, and materials applications that utilize the electrochemical properties of self-organizing chemical systems.

  5. Chemical Reaction CO+OH(•) → CO2+H(•) Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces.

    PubMed

    Masunov, Artëm E; Wait, Elizabeth; Vasu, Subith S

    2016-08-04

    The supercritical carbon dioxide medium, used to increase efficiency in oxy combustion fossil energy technology, may drastically alter both rates and mechanisms of chemical reactions. Here we investigate potential energy surface of the second most important combustion reaction with quantum chemistry methods. Two types of effects are reported: formation of the covalent intermediates and formation of van der Waals complexes by spectator CO2 molecule. While spectator molecule alter the activation barrier only slightly, the covalent bonding opens a new reaction pathway. The mechanism includes sequential covalent binding of CO2 to OH radical and CO molecule, hydrogen transfer from oxygen to carbon atoms, and CH bond dissociation. This reduces the activation barrier by 11 kcal/mol at the rate-determining step and is expected to accelerate the reaction rate. The finding of predicted catalytic effect is expected to play an important role not only in combustion but also in a broad array of chemical processes taking place in supercritical CO2 medium. It may open a new venue for controlling reaction rates for chemical manufacturing.

  6. Chemical reaction CO+OH • → CO2+H• autocatalyzed by carbon dioxide: Quantum chemical study of the potential energy surfaces

    DOE PAGES

    Masunov, Artem E.; Wait, Elizabeth; Vasu, Subith S.

    2016-06-28

    The supercritical carbon dioxide medium, used to increase efficiency in oxy combustion fossil energy technology, may drastically alter both rates and mechanisms of chemical reactions. Here we investigate potential energy surface of the second most important combustion reaction with quantum chemistry methods. Two types of effects are reported: formation of the covalent intermediates and formation of van der Waals complexes by spectator CO2 molecule. While spectator molecule alter the activation barrier only slightly, the covalent bonding opens a new reaction pathway. The mechanism includes sequential covalent binding of CO2 to OH radical and CO molecule, hydrogen transfer from oxygen tomore » carbon atoms, and CH bond dissociation. This reduces the activation barrier by 11 kcal/mol at the rate-determining step and is expected to accelerate the reaction rate. The finding of predicted catalytic effect is expected to play an important role not only in combustion but also in a broad array of chemical processes taking place in supercritical CO2 medium. Furthermore, tt may open a new venue for controlling reaction rates for chemical manufacturing.« less

  7. A medium-term rat liver bioassay for rapid in vivo detection of carcinogenic potential of chemicals.

    PubMed

    Ito, Nobuyuki; Tamano, Seiko; Shirai, Tomoyuki

    2003-01-01

    A reliable medium-term bioassay system for rapid detection of carcinogenic potential of chemicals in the human environment has been developed. The 8-week-protocol consists of 2 stages; male F344 rats are given a single intraperitoneal injection of diethylnitrosamine (200 mg/kg) for initiation of liver carcinogenesis, followed by a 6-week test chemical treatment starting 2 weeks thereafter. Test chemicals are usually given in the diet or the drinking water and in the 2nd week of test chemical treatment, all rats are subjected to two-thirds partial hepatectomy in order to induce regenerative cell replication. The end-point marker is the glutathione S-transferase placental form (GST-P)-positive hepatic focus, the numbers and sizes of which are analyzed using an image-analyzer and expressed as values per unit liver section (1 cm2). When the yield of GST-P-positive foci is significantly enhanced (P<0.05) over the control value, a chemical is judged to possess carcinogenic or promotion potential for the liver. Among 313 chemicals already tested in this system in our laboratory, 30/31 (97%) mutagenic hepatocarcinogens and 29/33 (88%) non-mutagenic hepatocarcinogens gave positive results. Ten out of 43 (23%) agents known to be carcinogenic in organs other than the liver were also positive. It is particularly important that only one of 48 non-carcinogens gave a very weak positive result, so that the system has a very low false-positivity rate. It is now well documented that the assay system is highly effective for detecting hepatocarcinogens, bridging the gap between traditional long-term carcinogenicity tests and short-term screening assays. At the Fourth International Conference on Harmonization, our medium-term liver bioassay based on an initiation and promotion protocol was recommended in the guidelines as an acceptable alternative to the long-term rodent carcinogenicity test.

  8. ENDOCRINE-DISRUPTING CHEMICALS IN THE ENVIRONMENT: ASSESSING POTENTIAL EFFECTS IN WILDLIFE

    EPA Science Inventory

    Recent evidence suggests that xenobiotic chemicals which mimic/block the action of key hormones in a variety of endocrine pathways may be responsible for adverse effects both in humans and wildlife. This talk will provide an overview of instances in which endocrine-disrupting che...

  9. High-Throughput Exposure Potential Prioritization for ToxCast Chemicals

    EPA Science Inventory

    The U.S. EPA must consider lists of hundreds to thousands of chemicals when prioritizing research resources in order to identify risk to human populations and the environment. High-throughput assays to identify biological activity in vitro have allowed the ToxCastTM program to i...

  10. Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space.

    PubMed

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; von Lilienfeld, O Anatole; Müller, Klaus-Robert; Tkatchenko, Alexandre

    2015-06-18

    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. In addition, the same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.

  11. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    DOE PAGES

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; ...

    2015-06-04

    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 demonstratemore » 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.« less

  12. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    SciTech Connect

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; von Lilienfeld, O. Anatole; Müller, Klaus -Robert; Tkatchenko, Alexandre

    2015-06-04

    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.

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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 ap...

  14. Chemically modified fatty acid methyl esters: their potential for use as lubrication fluids and surfactants

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A review of recent developments in the synthesis and characterization of lubrication fluids and surfactants from methyl oleate. The synthesis of materials made using an epoxidation route is the focus. This versatile method of chemical modification of fatty acid methyl esters improves their oxidati...

  15. INSECTS AND THEIR CHEMICAL WEAPONRY: GREAT POTENTIAL AND NEW DISCOVERIES FROM THE ORDER PHASMATODEA

    Technology Transfer Automated Retrieval System (TEKTRAN)

    With over 1,000,000 species of insects known, Class Insecta (Phyllum Arthropoda), the largest and most diverse group of organisms, is one of the least explored in natural product drug discovery (Dossey, A. T., Nat. Prod Rep. 2010, 27, 1737–1757). Over the past five our research stick insect chemical...

  16. A chemical additive to limit potential bacterial contamination in chill tanks

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Broiler carcasses with different types and numbers of bacteria are commonly chilled together in an ice water bath which may lead to transfer of unwanted bacteria from carcass to carcass. Historically chill tanks have been chlorinated to help prevent cross contamination and recently other chemical a...

  17. The stability of TiC surfaces in the environment with various carbon chemical potential and surface defects

    NASA Astrophysics Data System (ADS)

    Mao, Jianjun; Li, Shasha; Zhang, Yanxing; Chu, Xingli; Yang, Zongxian

    2016-11-01

    The low-index surfaces of TiC are studied using the first-principles method based on density functional theory. The surface energy of TiC is calculated with consideration of the surface orientation, termination and carbon chemical potential, as well as the influence of surface vacancy defects of various concentrations. It is found that the surface relaxation results in rumpling of the (001) and (110) surfaces and the contraction of the (111) surfaces. The relative stability of the low-index surfaces of TiC varies with the carbon chemical potential, surface defects and vacancy concentrations, which will have an effect on the nanoparticles morphology and catalytic performance in practical applications. The results will serve as a guidance for understanding and designing novel TiC nanocatalysts with special morphology.

  18. Simulation of chemical potentials and phase equilibria in two- and three-dimensional square-well fluids: finite size effects.

    PubMed

    Vörtler, Horst L; Schäfer, Katja; Smith, William R

    2008-04-17

    We study the simulation cell size dependence of chemical potential isotherms in subcritical square-well fluids by means of series of canonical ensemble Monte Carlo simulations with increasing numbers of particles, for both three-dimensional bulk systems and two-dimensional planar layers, using Widom-like particle insertion methods. By estimating the corresponding vapor/liquid coexistence densities using a Maxwell-like equal area rule for the subcritical chemical potential isotherms, we are able to study the influence of system size not only on chemical potentials but also on the coexistence properties. The chemical potential versus density isotherms show van der Waals-like loops in the subcritical vapor/liquid coexistence range that exhibit distinct finite size effects for both two- and three-dimensional fluids. Generally, in agreement with recent findings for related studies of Lennard-Jones fluids, the loops shrink with increasing number of particles. In contrast to the subcritical isotherms themselves, the equilibrium vapor/liquid densities show only a weak system size dependence and agree quantitatively with the best-known literature values for three-dimensional fluids. This allows our approach to be used to accurately predict the phase coexistence properties. Our resulting phase equilibrium results for two-dimensional square-well fluids are new. Knowledge concerning finite size effects of square-well systems is important not only for the simulation of thermodynamic properties of simple fluids, but also for the simulation of models of more complex fluids (such as aqueous or polymer fluids) involving square-well interactions.

  19. Mountain-Scale Coupled Thermal-Hydrological-Chemical Processes Around the Potential Nuclear Waste Repository at Yucca Mountain

    SciTech Connect

    E. Sonnenthal; C. Haukwa; N. Spycher

    2001-06-04

    The objectives of this study were to evaluate the thermal-hydrological-chemical (THC) effects on flow and geochemistry in the unsaturated zone (UZ) at Yucca Mountain at a mountain scale. The major THC processes important in the UZ are (1) mineral precipitation/dissolution affecting flow and transport to and from the potential repository, and (2) changes in the compositions of gas and liquid that may seep into drifts.

  20. Determination of chemical oxygen demand (COD) using ultrasound digestion and oxidation-reduction potential-based titration.

    PubMed

    Kim, Hyunook; Lim, Honglae; Colosimo, Mark F

    2007-09-01

    A new method for determining wastewater chemical oxygen demand (COD) using ultrasonic digestion and titration based on oxidation reduction potential (ORP) was developed. COD values of potassium hydrogen phthalate solution obtained by ultrasonic digestion were well matched with those obtained using Standard Methods. When applied to determine COD of real wastewater collected from a local treatment plant, results from the new method were within 80% to 90% of those obtained using Standard Methods. Nonetheless, the proposed strategy has the potential to be implemented into an online COD analyzing system.

  1. Big Data in Chemical Toxicity Research: The Use of High-Throughput Screening Assays To Identify Potential Toxicants

    PubMed Central

    2015-01-01

    High-throughput screening (HTS) assays that measure the in vitro toxicity of environmental compounds have been widely applied as an alternative to in vivo animal tests of chemical toxicity. Current HTS studies provide the community with rich toxicology information that has the potential to be integrated into toxicity research. The available in vitro toxicity data is updated daily in structured formats (e.g., deposited into PubChem and other data-sharing web portals) or in an unstructured way (papers, laboratory reports, toxicity Web site updates, etc.). The information derived from the current toxicity data is so large and complex that it becomes difficult to process using available database management tools or traditional data processing applications. For this reason, it is necessary to develop a big data approach when conducting modern chemical toxicity research. In vitro data for a compound, obtained from meaningful bioassays, can be viewed as a response profile that gives detailed information about the compound’s ability to affect relevant biological proteins/receptors. This information is critical for the evaluation of complex bioactivities (e.g., animal toxicities) and grows rapidly as big data in toxicology communities. This review focuses mainly on the existing structured in vitro data (e.g., PubChem data sets) as response profiles for compounds of environmental interest (e.g., potential human/animal toxicants). Potential modeling and mining tools to use the current big data pool in chemical toxicity research are also described. PMID:25195622

  2. Big data in chemical toxicity research: the use of high-throughput screening assays to identify potential toxicants.

    PubMed

    Zhu, Hao; Zhang, Jun; Kim, Marlene T; Boison, Abena; Sedykh, Alexander; Moran, Kimberlee

    2014-10-20

    High-throughput screening (HTS) assays that measure the in vitro toxicity of environmental compounds have been widely applied as an alternative to in vivo animal tests of chemical toxicity. Current HTS studies provide the community with rich toxicology information that has the potential to be integrated into toxicity research. The available in vitro toxicity data is updated daily in structured formats (e.g., deposited into PubChem and other data-sharing web portals) or in an unstructured way (papers, laboratory reports, toxicity Web site updates, etc.). The information derived from the current toxicity data is so large and complex that it becomes difficult to process using available database management tools or traditional data processing applications. For this reason, it is necessary to develop a big data approach when conducting modern chemical toxicity research. In vitro data for a compound, obtained from meaningful bioassays, can be viewed as a response profile that gives detailed information about the compound's ability to affect relevant biological proteins/receptors. This information is critical for the evaluation of complex bioactivities (e.g., animal toxicities) and grows rapidly as big data in toxicology communities. This review focuses mainly on the existing structured in vitro data (e.g., PubChem data sets) as response profiles for compounds of environmental interest (e.g., potential human/animal toxicants). Potential modeling and mining tools to use the current big data pool in chemical toxicity research are also described.

  3. Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route

    NASA Astrophysics Data System (ADS)

    Benavides, A. L.; Aragones, J. L.; Vega, C.

    2016-03-01

    The solubility of NaCl in water is evaluated by using three force field models: Joung-Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and Smith Dang NaCl model in SPC/E water. The methodology based on free-energy calculations [E. Sanz and C. Vega, J. Chem. Phys. 126, 014507 (2007)] and [J. L. Aragones et al., J. Chem. Phys. 136, 244508 (2012)] has been used, except, that all calculations for the NaCl in solution were obtained by using molecular dynamics simulations with the GROMACS package instead of homemade MC programs. We have explored new lower molalities and made longer runs to improve the accuracy of the calculations. Exploring the low molality region allowed us to obtain an analytical expression for the chemical potential of the ions in solution as a function of molality valid for a wider range of molalities, including the infinite dilute case. These new results are in better agreement with recent estimations of the solubility obtained with other methodologies. Besides, two empirical simple rules have been obtained to have a rough estimate of the solubility of a certain model, by analyzing the ionic pairs formation as a function of molality and/or by calculating the difference between the NaCl solid chemical potential and the standard chemical potential of the salt in solution.

  4. Chemical potentials and thermodynamic characteristics of ideal Bose- and Fermi-gases in the region of quantum degeneracy

    NASA Astrophysics Data System (ADS)

    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.

  5. Chemical potential shift and gap-state formation in SrTiO3-δ revealed by photoemission spectroscopy

    NASA Astrophysics Data System (ADS)

    Pal, Prabir; Kumar, Pramod; Aswin, V.; Dogra, Anjana; Joshi, Amish G.

    2014-08-01

    In this study, we report on investigations of the electronic structure of SrTiO3 annealed at temperature ranging between 550 and 840 °C in an ultrahigh vacuum. Annealing induced oxygen vacancies (Ovac) impart considerable changes in the electronic structure of SrTiO3. Using core-level photoemission spectroscopy, we have studied the chemical potential shift (Δμ) as a function of annealing temperature. The result shows that the chemical potential monotonously increases with electron doping in SrTiO3-δ. The monotonous increase of the chemical potential rules out the existence of electronic phase separation in the sample. Using valence band photoemission, we have demonstrated the formation of a low density of states at the near Fermi level electronic spectrum of SrTiO3-δ. The gap-states were observed by spectral weight transfer over a large energy scale of the stoichiometric band gap of SrTiO3 system leading finally to an insulator-metal transition. We have interpreted our results from the point of structural distortions induced by oxygen vacancies.

  6. Assessing the potential hazard of chemical substances for the terrestrial environment. Development of hazard classification criteria and quantitative environmental indicators.

    PubMed

    Tarazona, J V; Fresno, A; Aycard, S; Ramos, C; Vega, M M; Carbonell, G

    2000-03-20

    Hazard assessment constitutes an essential tool in order to evaluate the potential effects of chemical substances on organisms and ecosystems. It includes as a first step, hazard identification, which must detect the potential dangers of the substance (i.e. the kind of effects that the substance may produce), and a second step to quantify each danger and to set the expected dose/response relationships. Hazard assessment plays a key role in the regulation of chemical substances, including pollution control and sustainable development. However, the aquatic environment has largely received more attention than terrestrial ecosystems. This paper presents the extrapolation of several basic concepts from the aquatic to the terrestrial compartment, and suggests possibilities for their regulatory use. Two specific proposals are discussed. The first focuses on the scientific basis of the hazard identification-classification criteria included in the EU regulations and their extrapolation to the terrestrial environment. The second focuses on the OECD programme for environmental indicators and the development of a soil pollution pressure indicator to quantify the potential hazards for the soil compartment and its associated terrestrial ecosystem related to the toxic chemicals applied deliberately (i.e. pesticides) or not (i.e. heavy metals in sludge-based fertilisers; industrial spills) to the soil.

  7. Embedded Fragments from U.S. Military Personnel—Chemical Analysis and Potential Health Implications

    PubMed Central

    Centeno, José A.; Rogers, Duane A.; van der Voet, Gijsbert B.; Fornero, Elisa; Zhang, Lingsu; Mullick, Florabel G.; Chapman, Gail D.; Olabisi, Ayodele O.; Wagner, Dean J.; Stojadinovic, Alexander; Potter, Benjamin K.

    2014-01-01

    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

  8. Coordinating Chemical and Mineralogical Analyses of Antarctic Dry Valley Sediments as Potential Analogs for Mars

    NASA Technical Reports Server (NTRS)

    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.

  9. Development of chemical inhibitors of the SARS coronavirus: viral helicase as a potential target.

    PubMed

    Keum, Young-Sam; Jeong, Yong-Joo

    2012-11-15

    Severe acute respiratory syndrome (SARS) was the first pandemic in the 21st century to claim more than 700 lives worldwide. However, effective anti-SARS vaccines or medications are currently unavailable despite being desperately needed to adequately prepare for a possible SARS outbreak. SARS is caused by a novel coronavirus, and one of its components, a viral helicase, is emerging as a promising target for the development of chemical SARS inhibitors. In the following review, we describe the characterization, family classification, and kinetic movement mechanisms of the SARS coronavirus (SCV) helicase-nsP13. We also discuss the recent progress in the identification of novel chemical inhibitors of nsP13 in the context of our recent discovery of the strong inhibition of the SARS helicase by natural flavonoids, myricetin and scutellarein. These compounds will serve as important resources for the future development of anti-SARS medications.

  10. Chemical composition and bioethanol potential of different plant species found in pacific northwest conservation buffers

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Increase in energy demand has led towards considering lignocellulosic feedstocks as potential for ethanol production. Aim of this study was to estimate the potential of grass straws from conservation reserve program (CRP) lands as feedstocks for ethanol production. The CRP was initiated to ensure re...

  11. Drug Scene Syllabus, A Manual on Drugs and Volatile Chemical of Potential Abuse.

    ERIC Educational Resources Information Center

    Johnson, Robert B.; And Others

    A brief historical review of attempts to control the abuse of drugs introduces a series of tables listing pertinent information about drugs of potential abuse. Each table provides the common commercial and slang names for the drugs, their medical and legal classification, their potential for emotional and physical dependence, whether the user…

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

    NASA Astrophysics Data System (ADS)

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

    2010-07-01

    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 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.

  13. Chemically aged and mixed aerosols over the Central Atlantic Ocean - potential impacts

    NASA Astrophysics Data System (ADS)

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

    2010-02-01

    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 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, designating that the aerosol number concentration can reach several thousand particles per cubic centimetre. The vertical distribution of the aerosols indicates 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 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.

  14. High potential for chemical weathering and climate effects of early lichens and bryophytes in the Late Ordovician

    NASA Astrophysics Data System (ADS)

    Porada, Philipp; Lenton, Tim; Pohl, Alexandre; Weber, Bettina; Mander, Luke; Donnadieu, Yannick; Beer, Christian; Pöschl, Ulrich; Kleidon, Axel

    2016-04-01

    Non-vascular vegetation in the Late Ordovician may have considerably increased global chemical weathering, thereby reducing atmospheric CO2 concentration and contributing to a decrease in global temperature and the onset of glaciations. Usually, enhancement of weathering by non-vascular vegetation is estimated using field experiments which are limited to small areas and a low number of species. This makes it difficult to extrapolate to the global scale and to climatic conditions of the past, which differ markedly from the recent climate. Here we present a global, spatially explicit modelling approach to estimate chemical weathering by non-vascular vegetation in the Late Ordovician. During this period, vegetation probably consisted of early forms of today's lichens and bryophytes. We simulate these organisms with a process-based model, which takes into account their physiological diversity by representing multiple species. The productivity of lichens and bryophytes is then related to chemical weathering of surface rocks. The rationale is that the organisms dissolve rocks to extract phosphorus for the production of new biomass. To account for the limited supply of unweathered rock material in shallow regions, we cap biotic weathering at the erosion rate. We estimate a potential global weathering flux of 10.2 km3 yr-1 of rock, which is around 12 times larger than today's global chemical weathering. The high weathering potential implies a considerable impact of lichens and bryophytes on atmospheric CO2 concentration in the Ordovician. Moreover, we find that biotic weathering is highly sensitive to atmospheric CO2, which suggests a strong feedback between chemical weathering by lichens and bryophytes and climate.

  15. Skin sensitizers induce antioxidant response element dependent genes: application to the in vitro testing of the sensitization potential of chemicals.

    PubMed

    Natsch, Andreas; Emter, Roger

    2008-03-01

    Tests for skin sensitization are required prior to the market launch of new cosmetic ingredients and in vitro tests are needed to replace the current animal tests. Protein reactivity is the common feature of skin sensitizers and it is a crucial question whether a cellular in vitro assay can detect protein reactivity of diverse test chemicals. The signaling pathway involving the repressor protein Keap1 and the transcription factor nuclear factor-erythroid 2-related factor 2, which binds to the antioxidant response element (ARE) in the promoter of many phase II detoxification genes, is a potential cellular marker because Keap1 had been shown to be covalently modified by electrophiles which leads to activation of ARE-dependent genes. To evaluate whether this regulatory pathway can be used to develop a predictive cellular in vitro test for sensitization, 96 different chemicals of known skin sensitization potential were added to Hepa1C1C7 cells and the induction of the ARE-regulated quinone reductase (QR) activity was determined. In parallel, 102 chemicals were tested on the reporter cell line AREc32, which contains an eightfold repeat of the ARE sequence upstream of a luciferase gene. Among the strong/extreme skin sensitizers 14 out of 15 and 30 out of 34 moderate sensitizers induced the ARE-dependent luciferase activity and in many cases this response was paralleled by an induction of QR activity in Hepa1C1C7 cells. Sixty percent of the weak sensitizers also induced luciferase activity, and the overall accuracy of the assay was 83 percent. Only four of 30 tested nonsensitizers induced low levels of luciferase activity, indicating a high specificity of the assay. Thus, measurement of the induction of this signaling pathway provides an interesting in vitro test to screen for the skin sensitization potential of novel chemicals.

  16. Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling

    SciTech Connect

    Valerio, Luis G. . E-mail: luis.valerio@FDA.HHS.gov; Arvidson, Kirk B.; Chanderbhan, Ronald F.; Contrera, Joseph F.

    2007-07-01

    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

  17. Biochemical Testing of Potentially Hazardous Chemicals for Toxicity Using Mammalian Liver Cell Cultures.

    DTIC Science & Technology

    1992-04-09

    the 1i. a. neeeae ind -nc.-.Dlenrn I rp, 1 •he ŽIP’Ton .)? f.-tm ’ ltn ’pC .Die,, ’t’J P h f, burden " .’.’- !re . j’ t ther 4sIe’ t jf-’s * oIle ,lion I...amines, nitrosamines and aflatoxins , are among the important classes of chemical carcinogens that become bound to tissue macromolecules (e.g...g centrifugation of the cell homogenate. When protein concentration was determined, it rose sharply between 2 and 4h, was essentially unchanged

  18. An assessment of clinical chemical sensing technology for potential use in space station health maintenance facility

    NASA Technical Reports Server (NTRS)

    1987-01-01

    A Health Maintenance Facility is currently under development for space station application which will provide capabilities equivalent to those found on Earth. This final report addresses the study of alternate means of diagnosis and evaluation of impaired tissue perfusion in a microgravity environment. Chemical data variables related to the dysfunction and the sensors required to measure these variables are reviewed. A technology survey outlines the ability of existing systems to meet these requirements. How the candidate sensing system was subjected to rigorous testing is explored to determine its suitability. Recommendations for follow-on activities are included that would make the commercial system more appropriate for space station applications.

  19. Anionic cyclophanes as potential reversal agents of muscle relaxants by chemical chelation.

    PubMed

    Cameron, Kenneth S; Fielding, Lee; Mason, Rona; Muir, Alan W; Rees, David C; Thorn, Simon; Zhang, Ming Qiang

    2002-03-11

    A series of carboxyl-containing cyclophanes have been designed and synthesised as chemical chelators (or host molecules) of cationic muscle relaxant drugs (or guest molecules). Three of these cyclophane derivatives, 1-3, have been shown by NMR to form 1:1 complexes with the muscle relaxants pancuronium, and gallamine, in D(2)O, with association constants up to 10(4) M(-1). When tested in an in vitro chick biventer muscle preparation, the cyclophanes reversed the neuromuscular block induced by pancuronium and gallamine, with having the most effective reversal against pancuronium (EC(50) 40 microM.

  20. Parasitism as a source of potential distortion in studies on endocrine disrupting chemicals in molluscs.

    PubMed

    Morley, Neil J

    2006-11-01

    The effects of endocrine disrupting chemicals (EDC) on molluscs in both marine and freshwater polluted environments are a continuing area of concern resulting in many field and laboratory studies. However, molluscs are commonly infected with trematode parasites which, in order to obtain sufficient nutrients for their own development, naturally disrupt the functioning of the endocrine system of the host. The physiological effects of parasitisation on the reproduction and immune response of molluscs are summarised, using a number of examples, and the implications for EDC studies are discussed.

  1. Isospin violation in {phi}, J/{psi}, {psi}{sup '}{yields}{omega}{pi}{sup 0} via hadronic loops

    SciTech Connect

    Li Gang; Zhao Qiang; Zou Bingsong

    2008-01-01

    In this work, we study the isospin-violating decay of {phi}{yields}{omega}{pi}{sup 0} and quantify the electromagnetic (EM) transitions and intermediate meson exchanges as two major sources of the decay mechanisms. In the EM decays, the present datum status allows a good constraint on the EM decay form factor in the vector meson dominance model, and it turns out that the EM transition can only account for about 1/4{approx}1/3 of the branching ratio for {phi}{yields}{omega}{pi}{sup 0}. The intermediate meson exchanges, KK(K*) (intermediate KK interaction via K* exchanges), KK*(K) (intermediate KK* rescattering via kaon exchanges), and KK*(K*) (intermediate KK* rescattering via K* exchanges), which evade the naive Okubo-Zweig-Iizuka rule, serve as another important contribution to the isospin violations. They are evaluated with effective Lagrangians where explicit constraints from experiment can be applied. Combining these three contributions, we obtain results in good agreement with the experimental data. This approach is also extended to J/{psi}({psi}{sup '}){yields}{omega}{pi}{sup 0}, where we find contributions from the KK(K*), KK*(K), and KK*(K*) loops are negligibly small, and the isospin violation is likely to be dominated by the EM transition.

  2. Potential External Contamination with Bisphenol A and Other Ubiquitous Organic Environmental Chemicals during Biomonitoring Analysis: An Elusive Laboratory Challenge

    PubMed Central

    Ye, Xiaoyun; Zhou, Xiaoliu; Hennings, Ryan; Kramer, Joshua

    2013-01-01

    Background: 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. Objectives: We examined the contamination with the target analytes during analysis of biological specimens in biomonitoring laboratories equipped with state-of-the-art analytical instrumentation. Discussions: 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. Conclusions: 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. PMID:23458838

  3. Biochemical methane potential, biodegradability, alkali treatment and influence of chemical composition on methane yield of yard wastes.

    PubMed

    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.

  4. Chemical trapping of vancomycin: a potential strategy for preventing selection of vancomycin-resistant Enterococci.

    PubMed

    Horwitz, Ehud; Tal-Gan, Yftah; Temper, Violetta; Shapiro, Mervyn; Gilon, Chaim; Hoffman, Amnon

    2012-04-01

    Emergence of antimicrobial resistance is among the most worrisome issues in public health worldwide. Vancomycin resistance is rapidly spreading, resulting in increased morbidity, mortality, and healthcare-associated costs. Multiple strategies are required to preserve the effectiveness of this essential antibiotic. It has been recently shown that biliary excretion of vancomycin following parenteral administration results in significant fecal concentrations of vancomycin that may lead to selection of vancomycin-resistant strains within the colon. In this study we present a novel strategy for preventing this undesired effect and its consequences, using chemical trapping of vancomycin by a tripeptide analog that mimics the natural bacterial vancomycin binding-site. Initially, we demonstrated that a tripeptide analog can neutralize vancomycin activity against Enterococci at a molar excess of 28. In the second phase, two chemical modifications, designed to attach the tripeptide to vancomycin covalently, were explored. Attachment of a 4-flurosulfonyl-benzoic acid (FSBA) moiety to the parent tripeptide resulted in vancomycin neutralization at a molar ratio of less than 4:1. Finally it was shown that the FSBA-bound tripeptide analog can prevent in-vitro selection of vancomycin-resistant Enterococci (VRE) from a mixed vancomycin susceptible/resistant population following exposure to vancomycin. These findings demonstrate the ability of the proposed strategy to prevent selection of VRE. The present proof-of-concept study provides the basis for further development of the proposed strategy. Further, this strategy may be implemented for combating resistance to other antimicrobials.

  5. Ranking the potential carcinogenic hazards to workers from exposures to chemicals that are tumorigenic in rodents.

    PubMed Central

    Gold, L S; Backman, G M; Hooper, N K; Peto, R

    1987-01-01

    For 41 chemicals there exist both reasonable data on carcinogenic potency in experimental animals and also a defined Permissible Exposure Level (PEL), which is the upper limit of legally permissible chronic occupational exposure for U.S. workers. These 41 agents are ranked by an index that compares the permitted chronic human exposure to the chronic dose rate that induces tumors in 50% of laboratory animals. This index, the Permitted Exposure/Rodent Potency index, or PERP, does not estimate absolute risks directly, but rather suggests the relative hazards that such substances may pose. The PERP values for these 41 substances differ by more than 100,000-fold from each other. The PERP does not take into account the actual level of exposure or the number of exposed workers. Nevertheless, it might be reasonable to give priority attention to the reduction of allowable worker exposures to substances that appear most hazardous by this index and that some workers may be exposed to full-time near the PEL. Ranked by PERP, these chemicals are: ethylene dibromide, ethylene dichloride, 1,3-butadiene, tetrachloroethylene, propylene oxide, chloroform, formaldehyde, methylene chloride, dioxane, and benzene. PMID:3447901

  6. Microscopic optical potential for exotic isotopes from chiral effective field theory

    NASA Astrophysics Data System (ADS)

    Holt, J. W.; Kaiser, N.; Miller, G. A.

    2016-06-01

    We compute the isospin-asymmetry dependence of microscopic optical model potentials from realistic chiral two- and three-body interactions over a range of resolution scales Λ ≃400 -500 MeV. We show that at moderate projectile energies, E =110 -200 MeV, the real isovector part of the optical potential changes sign, a phenomenon referred to as isospin inversion. We also extract the strength and energy dependence of the imaginary isovector optical potential and find no evidence for an analogous phenomenon over the range of energies, E ≤200 MeV, considered in the present work. Finally, we compute for the first time the leading (quadratic) corrections to the Lane parametrization for the isospin-asymmetry dependence of the optical potential and observe an enhanced importance at low scattering energies.

  7. Potential effects of oil spills and other chemical pollutants on marine mammals occurring in Alaskan waters

    SciTech Connect

    Hansen, D.J.

    1985-01-01

    The outer continental shelf report describes and assesses the potential effects of oil spills and other contaminants on marine mammals that occur in Alaskan waters, assuming that a spill or contamination occurs. The report focuses primarily on the potential direct and indirect effects of oil spills on marine mammals and addresses both short-term effects that may occur at the time of contact with oil, and long-term effects that may occur long after contact with oil. The report also briefly reviews the literature on the potential effects of other contaminants such as heavy metals and organochlorines (DDT and PCB's) on marine mammals. The assessment concludes that sea otters, polar bears, fur seals, and very young seal pups could suffer serious or lethal effects if contact with oil occurred.

  8. DART MS based chemical profiling for therapeutic potential of Piper betle landraces.

    PubMed

    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.

  9. Machine learning scheme for fast extraction of chemically interpretable interatomic potentials

    NASA Astrophysics Data System (ADS)

    Dolgirev, Pavel E.; Kruglov, Ivan A.; Oganov, Artem R.

    2016-08-01

    We present a new method for a fast, unbiased and accurate representation of interatomic interactions. It is a combination of an artificial neural network and our new approach for pair potential reconstruction. The potential reconstruction method is simple and computationally cheap and gives rich information about interactions in crystals. This method can be combined with structure prediction and molecular dynamics simulations, providing accuracy similar to ab initio methods, but at a small fraction of the cost. We present applications to real systems and discuss the insight provided by our method.

  10. Effects of gamma irradiation on chemical composition and antioxidant potential of processed samples of the wild mushroom Macrolepiota procera.

    PubMed

    Fernandes, Ângela; Barreira, João C M; Antonio, Amilcar L; Oliveira, M Beatriz P P; Martins, Anabela; Ferreira, Isabel C F R

    2014-04-15

    It was previously demonstrated that gamma irradiation was the processing technology with the highest capacity to maintain the chemical profile of fresh Macrolepiota procera wild mushroom, when compared to freeze-dried or oven-dried samples. Herein, it was aimed to evaluate gamma irradiation effects on processed samples. Chemical composition and antioxidant potential of irradiated (0.5 and 1 kGy) fresh, frozen and dried samples were determined by chromatographic techniques and in vitro assays, respectively. M. procera irradiation attenuated the effects caused by oven-drying or freezing; combining freeze treatment with 0.5 kGy dose preserved total tocopherols. Rather than a conservation methodology, gamma irradiation might act as a useful adjuvant to other conservation techniques (e.g., freezing or oven-drying).

  11. A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds.

    PubMed

    Gooch, A; Sizochenko, N; Sviatenko, L; Gorb, L; Leszczynski, J

    2017-02-01

    Nitroaromatic compounds and the products of their degradation are toxic to bacteria, cells and animals. Various studies have been carried out to better understand the mechanism of toxicity of aromatic nitrocompounds and their relationship to humans and the environment. Recent data relate cytotoxicity of nitroaromatic compounds to their single- or two-electron enzymatic reduction. However, mechanisms of animal toxicity could be more complex. This work investigates the estimated reduction and oxidation potentials of 34 nitroaromatic compounds using quantum chemical approaches. All geometries were optimized with density functional theory (DFT) using the solvation model based on density (SMD) and polarizable continuum model (PCM) solvent model protocols. Quantitative structure-activity/property (QSAR/QSPR) models were developed using descriptors obtained from quantum chemical optimizations as well as the DRAGON software program. The QSAR/QSPR equations developed consist of two to four descriptors. Correlations have been identified between electron affinity (ELUMO) and hydrophobicity (log P).

  12. Variation in chemical composition and allelopathic potential of mixoploid Trigonella foenum-graecum L. with developmental stages.

    PubMed

    Omezzine, Faten; Bouaziz, Mohamed; Simmonds, Monique S J; Haouala, Rabiaa

    2014-04-01

    This study was conducted to evaluate the influence of developmental stages (vegetative, flowering and fruiting) of mixoploid fenugreek aerial parts on their chemical composition and allelopathic potential, assessed on lettuce germination and seedling growth. Aqueous and organic extracts significantly delayed germination, reduced its rate and affected seedling growth. Ethyl acetate and methanol extracts of aerial parts harvested at vegetative stage were the most toxic for lettuce germination and seedling growth, respectively. LC-MS/MS analysis of T. foenum-graecum aerial parts methanolic extract showed nine different flavonol glycosides (quercetin and kaempferol glucosides). Chemical composition of aerial parts differed with the developmental stage; indeed, at the vegetative and fruiting stages, analysis revealed the presence of 9 compounds as compared to only 6 compounds at the flowering stage. Thus, it is necessary to follow the qualitative changes of allelochemicals production at different developmental stages to identify the most productive one.

  13. The potential for chemical mixtures from the environment to enable the cancer hallmark of sustained proliferative signalling

    PubMed Central

    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; Brown, Dustin G.; Bisson, William H.

    2015-01-01

    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. PMID:26106143

  14. Magnesium carbide synthesis from methane and magnesium oxide - a potential methodology for natural gas conversion to premium fuels and chemicals

    SciTech Connect

    Diaz, A.F.; Modestino, A.J.; Howard, J.B.

    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.

  15. Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.

    PubMed

    Maeda, Satoshi; Harabuchi, Yu; Takagi, Makito; Taketsugu, Tetsuya; Morokuma, Keiji

    2016-10-01

    In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR method is one of the automated reaction-path search methods developed by the authors, and has been applied extensively to a variety of chemical reactions, such as organocatalysis, organometallic catalysis, and photoreactions. There are two modes in the AFIR method, i.e., a multicomponent mode and a single-component mode. The former has been applied to bimolecular and multicomponent reactions and the latter to unimolecular isomerization and dissociation reactions. Five numerical examples are presented for an Aldol reaction, a Claisen rearrangement, a Co-catalyzed hydroformylation, a fullerene structure search, and a nonradiative decay path search in an electronically excited naphthalene molecule. Finally, possible applications of the AFIR method are discussed.

  16. Prebiotic coordination chemistry: The potential role of transition-metal complexes in the chemical evolution

    NASA Technical Reports Server (NTRS)

    Beck, M.

    1979-01-01

    In approaching the extremely involved and complex problem of the origin of life, consideration of the coordination chemistry appeared not only as a possibility but as a necessity. The first model experiments appear to be promising because of prebiotic-type synthesis by means of transition-metal complexes. It is especially significant that in some instances various types of vitally important substances (nucleic bases, amino acids) are formed simultaneously. There is ground to hope that systematic studies in this field will clarify the role of transition-metal complexes in the organizatorial phase of chemical evolution. It is obvious that researchers working in the fields of the chemistry of cyano and carbonyl complexes, and of the catalytic effect of transition-metal complexes are best suited to study these aspects of the attractive and interesting problem of the origin of life.

  17. Chemical synthesis of D-ribo-phytosphingosine-1-phosphate, a potential modulator of cellular processes.

    PubMed

    Li, S; Wilson, W K; Schroepfer, G J

    1999-01-01

    d-erythro -Sphingosine-1-phosphate (2), an intermediate in sphingosine metabolism, shows a diversity of biological activities. Comparable roles might be anticipated for d-ribo -phytosphingosine-1-phosphate (1). We describe an efficient three-step chemical synthesis of 1 from d-ribo -phytosphingosine. Our approach is based on standard phosphoramidite methodology and on the finding of Boumendjel and Miller ( J. Lipid Res. 1994. 35: 2305-2311) that sphingosine can be monophosphorylated at the 1-hydroxyl without protection of the 3-hydroxyl. However, we were unable to duplicate their reported synthesis of 2 without important modifications in reagents and reaction conditions. Under the reported conditions for preparing 2, we obtained a cyclic carbamate (14), which we have isolated and identified. The structures of 1 and the cyclic carbamate 14 were elucidated by a combination of mass spectrometry and 1D and 2D nuclear magnetic resonance spectroscopy.

  18. Chemical Characteristics, Synthetic Methods, and Biological Potential of Quinazoline and Quinazolinone Derivatives

    PubMed Central

    2014-01-01

    The heterocyclic fused rings quinazoline and quinazolinone have drawn a huge consideration owing to their expanded applications in the field of pharmaceutical chemistry. Quinazoline and quinazolinone are reported for their diversified biological activities and compounds with different substitutions bring together to knowledge of a target with understanding of the molecule types that might interact with the target receptors. Quinazolines and quinazolinones are considered as an important chemical for the synthesis of various physiological significance and pharmacological utilized molecules. Quinazolines and quinazolinone are a large class of biologically active compounds that exhibited broad spectrum of biological activities such as anti-HIV, anticancer, antifungal, antibacterial, antimutagenic, anticoccidial, anticonvulsant, anti-inflammatory, antidepressant, antimalarial, antioxidant, antileukemic, and antileishmanial activities and other activities. Being considered as advantaged scaffold, the alteration is made with different substituent. PMID:25692041

  19. An overview on chemical aspects and potential health benefits of limonoids and their derivatives.

    PubMed

    Tundis, Rosa; Loizzo, Monica Rosa; Menichini, Francesco

    2014-01-01

    Limonoids are heavily oxygenated, modified triterpenes dominant in Meliaceae and Rutaceae plant families. The term 'limonoid' is derived from limonin, which was first identified as the bitter constituent of Citrus seeds in 1841. This group of secondary metabolites exhibits a wide range of biological properties, including anticancer, antibacterial, antifungal, antimalarial, and antiviral activities. Significant progress on the role of limonoids as promising candidates for cancer chemoprevention and/or therapy has been achieved in particular in recent years. The aim of this review article is to discuss the recent developments on limonoids chemical aspects and biological activities with the relationship between structure and activity, supporting the new possibilities for the medicinal and/or nutraceutical use of these compounds.

  20. Chemical and structural indicators for large redox potentials in Fe-based positive electrode materials.

    PubMed

    Melot, Brent C; Scanlon, David O; Reynaud, Marine; Rousse, Gwenaëlle; Chotard, Jean-Noël; Henry, Marc; Tarascon, Jean-Marie

    2014-07-23

    Li-ion batteries have enabled a revolution in the way portable consumer-electronics are powered and will play an important role as large-scale electrochemical storage applications like electric vehicles and grid-storage are developed. The ability to identify and design promising new positive insertion electrodes will be vital in continuing to push Li-ion technology to its fullest potential. Utilizing a combination of computational tools and structural analysis, we report new indicators which will facilitate the recognition of phases with the desired redox potential. Most importantly of these, we find there is a strong correlation between the presence of Li ions sitting in close-proximity to the redox center of polyanionic phases and the open circuit voltage in Fe-based cathodes. This common structural feature suggests that the bonding associated with Li may have a secondary inductive effect which increases the ionic character of Fe bonds beyond what is typically expected based purely on arguments of electronegativity associated with the polyanionic group. This correlation is supported by ab initio calculations which show the Bader charge increases (reflecting an increased ionicity) in a nearly linear fashion with the experimental cell potentials. These features are demonstrated to be consistent across a wide variety of compositions and structures and should help to facilitate the design of new, high-potential, and environmentally sustainable insertion electrodes.

  1. Thermo-chemical and biological conversion potential of various biomass feedstocks to ethanol

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The goal of this study is to evaluate the potential and the economy of producing ethanol from gasification-fermentation of various biomass feedstocks. The biomass feedstocks include winter cover crops (wheat, rye, clover, hairy betch), summer cover crop (sunhemp), chicken litter, and woody biomass. ...

  2. Transport of chemical and microbial compounds from known wastewater discharges: Potential for use as indicators of human fecal contamination

    USGS Publications Warehouse

    Glassmeyer, S.T.; Furlong, E.T.; Kolpin, D.W.; Cahill, J.D.; Zaugg, S.D.; Werner, S.L.; Meyer, M.T.; Kryak, D.D.

    2005-01-01

    The quality of drinking and recreational water is currently (2005) determined using indicator bacteria. However, the culture tests used to analyze for these bacteria require a long time to complete and do not discriminate between human and animal fecal material sources. One complementary approach is to use chemicals found in human wastewater, which would have the advantages of (1) potentially shorter analysis times than the bacterial culture tests and (2) being selected for human-source specificity. At 10 locations, water samples were collected upstream and at two successive points downstream from a wastewaster treatment plant (WWTP); a treated effluent sample was also collected at each WWTP. This sampling plan was used to determine the persistence of a chemically diverse suite of emerging contaminants in streams. Samples were also collected at two reference locations assumed to have minimal human impacts. Of the 110 chemical analytes investigated in this project, 78 were detected at least once. The number of compounds in a given sample ranged from 3 at a reference location to 50 in a WWTP effluent sample. The total analyte load at each location varied from 0.018 μg/L at the reference location to 97.7 μg/L in a separate WWTP effluent sample. Although most of the compound concentrations were in the range of 0.01−1.0 μg/L, in some samples, individual concentrations were in the range of 5−38 μg/L. The concentrations of the majority of the chemicals present in the samples generally followed the expected trend:  they were either nonexistent or at trace levels in the upstream samples, had their maximum concentrations in the WWTP effluent samples, and then declined in the two downstream samples. This research suggests that selected chemicals are useful as tracers of human wastewater discharge.

  3. ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions

    PubMed Central

    2012-01-01

    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

  4. A three-tier QSAR modeling strategy for estimating eye irritation potential of diverse chemicals in rabbit for regulatory purposes.

    PubMed

    Basant, Nikita; Gupta, Shikha; Singh, Kunwar P

    2016-06-01

    Experimental determination of the eye irritation potential (EIP) of chemicals is not only tedious, time and resource intensive, it involves cruelty to test animals. In this study, we have established a three-tier QSAR modeling strategy for estimating the EIP of chemicals for the use of pharmaceutical industry and regulatory agencies. Accordingly, a qualitative (binary classification: irritating, non-irritating), semi-quantitative (four-category classification), and quantitative (regression) QSAR models employing the SDT, DTF, and DTB methods were developed for predicting the EIP of chemicals in accordance with the OECD guidelines. Structural features of chemicals responsible for eye irritation were extracted and used in QSAR analysis. The external predictive power of the developed QSAR models were evaluated through the internal and external validation procedures recommended in QSAR literature. In test data, the two and four category classification QSAR models (DTF, DTB) rendered accuracy of >93%, while the regression QSAR models (DTF, DTB) yielded correlation (R(2)) of >0.92 between the measured and predicted EIPs. Values of various statistical validation coefficients derived for the test data were above their respective threshold limits (except rm(2) in DTF), thus put a high confidence in this analysis. The applicability domain of the constructed QSAR models were defined using the descriptors range and leverage approaches. The QSAR models in this study performed better than any of the previous studies. The results suggest that the developed QSAR models can reliably predict the EIP of diverse chemicals and can be useful tools for screening of candidate molecules in the drug development process.

  5. Landfill mining: Resource potential of Austrian landfills--Evaluation and quality assessment of recovered municipal solid waste by chemical analyses.

    PubMed

    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.

  6. Isospin Mixing Reveals ^{30}P(p,γ)^{31}S Resonance Influencing Nova Nucleosynthesis.

    PubMed

    Bennett, M B; Wrede, C; Brown, B A; Liddick, S N; Pérez-Loureiro, D; Bardayan, D W; Chen, A A; Chipps, K A; Fry, C; Glassman, B E; Langer, C; Larson, N R; McNeice, E I; Meisel, Z; Ong, W; O'Malley, P D; Pain, S D; Prokop, C J; Schatz, H; Schwartz, S B; Suchyta, S; Thompson, P; Walters, M; Xu, X

    2016-03-11

    The thermonuclear ^{30}P(p,γ)^{31}S reaction rate is critical for modeling the final elemental and isotopic abundances of ONe nova nucleosynthesis, which affect the calibration of proposed nova thermometers and the identification of presolar nova grains, respectively. Unfortunately, the rate of this reaction is essentially unconstrained experimentally, because the strengths of key ^{31}S proton capture resonance states are not known, largely due to uncertainties in their spins and parities. Using the β decay of ^{31}Cl, we have observed the β-delayed γ decay of a ^{31}S state at E_{x}=6390.2(7)  keV, with a ^{30}P(p,γ)^{31}S resonance energy of E_{r}=259.3(8)  keV, in the middle of the ^{30}P(p,γ)^{31}S Gamow window for peak nova temperatures. This state exhibits isospin mixing with the nearby isobaric analog state at E_{x}=6279.0(6)  keV, giving it an unambiguous spin and parity of 3/2^{+} and making it an important l=0 resonance for proton capture on ^{30}P.

  7. Form factor effects in the direct detection of isospin-violating dark matter

    SciTech Connect

    Zheng, Hao; Zhang, Zhen; Chen, Lie-Wen E-mail: malkuth@sjtu.edu.cn

    2014-08-01

    Isospin-violating dark matter (IVDM) provides a possible mechanism to ameliorate the tension among recent direct detection experiments. For IVDM, we demonstrate that the results of direct detection experiments based on neutron-rich target nuclei may depend strongly on the density dependence of the symmetry energy which is presently largely unknown and controls the neutron skin thickness that reflects the relative difference of neutron and proton form factors in the neutron-rich nuclei. In particular, using the neutron and proton form factors obtained from Skyrme-Hartree-Fock calculations by varying the symmetry energy within the uncertainty region set by the latest model-independent measurement of the neutron skin thickness of {sup 208}Pb from PREX experiment at JLab, we find that, for IVDM with neutron-to-proton coupling ratio fixed to f{sub n}/f{sub p}=-0.7, the form factor effect may enhance the sensitivity of Xe-based detectors (e.g., XENON100 and LUX) to the DM-proton cross section by a factor of 3 in the DM mass region constrained by CMDS-II(Si) and even by more than an order of magnitude for heavy DM with mass larger than 80 GeV, compared with the results using the empirical Helm form factor. Our results further indicate that the form factor effect can significantly modify the recoil spectrum of Xe-based detectors for heavy IVDM with f{sub n}/f{sub p}=-0.7.

  8. Form factor effects in the direct detection of isospin-violating dark matter

    NASA Astrophysics Data System (ADS)

    Zheng, Hao; Zhang, Zhen; Chen, Lie-Wen

    2014-08-01

    Isospin-violating dark matter (IVDM) provides a possible mechanism to ameliorate the tension among recent direct detection experiments. For IVDM, we demonstrate that the results of direct detection experiments based on neutron-rich target nuclei may depend strongly on the density dependence of the symmetry energy which is presently largely unknown and controls the neutron skin thickness that reflects the relative difference of neutron and proton form factors in the neutron-rich nuclei. In particular, using the neutron and proton form factors obtained from Skyrme-Hartree-Fock calculations by varying the symmetry energy within the uncertainty region set by the latest model-independent measurement of the neutron skin thickness of 208Pb from PREX experiment at JLab, we find that, for IVDM with neutron-to-proton coupling ratio fixed to fn/fp=-0.7, the form factor effect may enhance the sensitivity of Xe-based detectors (e.g., XENON100 and LUX) to the DM-proton cross section by a factor of 3 in the DM mass region constrained by CMDS-II(Si) and even by more than an order of magnitude for heavy DM with mass larger than 80 GeV, compared with the results using the empirical Helm form factor. Our results further indicate that the form factor effect can significantly modify the recoil spectrum of Xe-based detectors for heavy IVDM with fn/fp=-0.7.

  9. Isospin Symmetry at High Spin Studied via Nucleon Knockout from Isomeric States.

    PubMed

    Milne, S A; Bentley, M A; Simpson, E C; Baugher, T; Bazin, D; Berryman, J S; Bruce, A M; Davies, P J; Diget, C Aa; Gade, A; Henry, T W; Iwasaki, H; Lemasson, A; Lenzi, S M; McDaniel, S; Napoli, D R; Nichols, A J; Ratkiewicz, A; Scruton, L; Stroberg, S R; Tostevin, J A; Weisshaar, D; Wimmer, K; Winkler, R

    2016-08-19

    One-neutron knockout reactions have been performed on a beam of radioactive ^{53}Co in a high-spin isomeric state. The analysis is shown to yield a highly selective population of high-spin states in an exotic nucleus with a significant cross section, and hence represents a technique that is applicable to the planned new generation of fragmentation-based radioactive beam facilities. Additionally, the relative cross sections among the excited states can be predicted to a high level of accuracy when reliable shell-model input is available. The work has resulted in a new level scheme, up to the 11^{+} band-termination state, of the proton-rich nucleus ^{52}Co (Z=27, N=25). This has in turn enabled a study of mirror energy differences in the A=52 odd-odd mirror nuclei, interpreted in terms of isospin-nonconserving (INC) forces in nuclei. The analysis demonstrates the importance of using a full set of J-dependent INC terms to explain the experimental observations.

  10. Strong isospin breaking contribution to the neutron-proton mass difference

    SciTech Connect

    Martin J. Savage; Silas R. Beane; Kostas Orginos

    2006-07-01

    We determine the strong-isospin violating component of the neutron-proton mass difference from fully-dynamical lattice QCD and partially-quenched QCD calculations of the nucleon mass, constrained by partially-quenched chiral perturbation theory at one-loop level. The lattice calculations were performed with domain-wall valence quarks on MILC lattices with rooted staggered sea-quarks at a lattice spacing of b ~ 0.125 fm, lattice spatial size of L ~ 2.5 fm and pion masses ranging from m_pi ~ 290 MeV to ~ 350 MeV. At the physical value of the pion mass, we predict Mn-M_p|^(d-u) = 2.26 ± 0.57 ± 0.42 ± 0.10 MeV where the first error is statistical, the second error is due to the uncertainty in the ratio of light-quark masses, eta = m_u/m_d, determined by MILC [1], and the third error is an estimate of the systematic due to chiral extrapolation.

  11. Isospin mixing reveals 30P(p, γ)31S resonance influencing nova nucleosynthesis

    DOE PAGES

    Bennett, M. B.; Wrede, C.; Brown, B. A.; ...

    2016-03-08

    Here, the thermonuclear 30P(p, γ)31S reaction rate is critical for modeling the final elemental and isotopic abundances of ONe nova nucleosynthesis, which affect the calibration of proposed nova thermometers and the identification of presolar nova grains, respectively. Unfortunately, the rate of this reaction is essentially unconstrained experimentally, because the strengths of key 31S proton capture resonance states are not known, largely due to uncertainties in their spins and parities. Using the β decay of 31Cl, we have observed the β-delayed γ decay of a 31S state at Ex = 6390.2(7) keV, with a 30P(p, γ)31S resonance energy of Er =more » 259.3(8) keV, in the middle of the 30P(p, γ)31S Gamow window for peak nova temperatures. This state exhibits isospin mixing with the nearby isobaric analog state at Ex = 6279.0(6) keV, giving it an unambiguous spin and parity of 3/2+ and making it an important l = 0 resonance for proton capture on 30P.« less

  12. Spectroscopy of 70Kr and isospin symmetry in the T =1 f p g shell nuclei

    NASA Astrophysics Data System (ADS)

    Debenham, D. M.; Bentley, M. A.; Davies, P. J.; Haylett, T.; Jenkins, D. G.; Joshi, P.; Sinclair, L. F.; Wadsworth, R.; Ruotsalainen, P.; Henderson, J.; Kaneko, K.; Auranen, K.; Badran, H.; Grahn, T.; Greenlees, P.; HerzaáÅ, A.; Jakobsson, U.; Konki, J.; Julin, R.; Juutinen, S.; Leino, M.; Sorri, J.; Pakarinen, J.; Papadakis, P.; Peura, P.; Partanen, J.; Rahkila, P.; Sandzelius, M.; Sarén, J.; Scholey, C.; Stolze, S.; Uusitalo, J.; David, H. M.; de Angelis, G.; Korten, W.; Lotay, G.; Mallaburn, M.; Sahin, E.

    2016-11-01

    The recoil-β tagging technique has been used in conjunction with the 40Ca(32S,2 n ) reaction at a beam energy of 88 MeV to identify transitions associated with the decay of the 2+ and, tentatively, 4+ states in the nucleus 70Kr. These data are used, along with previously published data, to examine the triplet energy differences (TED) for the mass 70 isobars. The experimental TED values are compared with shell model calculations, performed with the JUN45 interaction in the f p g model space, that include a J =0 isospin nonconserving (INC) interaction with an isotensor strength of 100 keV. The agreement is found to be very good up to spin 4 and supports the expectation for analog states that all three nuclei have the same oblate shape at low-spin. The A =70 results are compared with the experimental and shell model predicted TED and mirror energy differences (MED) for the mass 66 and 74 systems. The comparisons clearly demonstrate the importance of the isotensor INC interaction in replicating the TED data in this region. Issues related to the observed MED values and their interpretation within the shell model are discussed.

  13. Double-beta decay in pn-QRPA model with isospin and SU(4) symmetry constraints

    NASA Astrophysics Data System (ADS)

    Krmpotić, F.; Sharma, S. Shelly

    1994-05-01

    The transition matrix elements for the 0 + → 0 + double-beta decays are calculated for 48Ca, 76Ge, 82Se, 100Mo, 128Te and 130Te nuclei, using a δ-interaction. As a guide, to fix the particle-particle interaction strengths, we exploit the fact that the missing symmetries of the mean-field approximation are restored in the random phase approximation by the residual interaction. Thus, the T = 1, S = 0 and T = 0, S = 1 coupling strengths have been estimated by invoking the partial restoration of the isospin and Wigner SU(4) symmetries, respectively. When this recipe is strictly applied, the calculation is consistent with the experimental limit for the 2ν lifetime of 48Ca and it also correctly reproduces the 2ν lifetime of 82Se. In this way, however, the two-neutrino matrix elements for the remaining nuclei are either underestimated (for 76Ge and 100Mo) or overestimated (for 128Te and 130Te) approximately by a factor of 3. With a comparatively small variation (< 10%) of the spin-triplet parameter, near the value suggested by the SU(4) symmetry, it is possible to reproduce the measured T 2ν{1}/{2} all the cases. The upper limit for the effective neutrino mass, as obtained from the theoretical estimates of 0ν matrix elements, is < m> ˜- 1 eV. The dependence of the nuclear matrix elements on the size of the configuration space has been also analyzed.

  14. Physico-chemical analysis and antimicrobial potential of Apis dorsata, Apis mellifera and Ziziphus jujube honey samples from Pakistan

    PubMed Central

    Fahim, Hira; Dasti, Javid Iqbal; Ali, Ihsan; Ahmed, Safia; Nadeem, Muhammad

    2014-01-01

    Objective To evaluate physico-chemical properties and antimicrobial potential of indigenous honey samples against different reference strains including Escherichia coli ATCC 8739, Enterobacter aerogenes ATCC 13048, Pseudomonas aeroginosa ATCC 9027, Bacillus subtilis ATCC 6633, Staphylococcus aureus ATCC 25923, Salmonella typhi ATCC 14028, Klebsiella pneumonia ATCC 13883, Aspergillus niger ATCC 16404, Rhizopus oligosporus PCSIR1, Candida albicans ATCC 14053 and Candida utilis ATCC 9950. Methods By using standard methods samples were evaluated for their antimicrobial properties including additive effect of starch and non-peroxidase activity, antioxidative properties (phenol contents, flavonoid contents, 1,1-diphenyl-2-picrylhydrazyl radical scavenging activity). Prior to this evaluation, complete physico-chemical properties including pH, color, ash contents, protein contents, moisture contents, hydroxymethyl furfural contents, total sugar contents, reducing sugar and non-reducing sugar contents were analyzed. Results Relatively higher ash contents were found in the Siddar honey i.e. (0.590 0±0.033 6)% and small honey showed relatively higher protein contents i.e. (777.598±9.880) mg/kg. The moisture contents of tested honey samples ranged between 13.8%-16.6%, total sugar contents from 61.672%-72.420% and non-reducing sugar contents from 1.95%-3.93%. Presences of phenolic contents indicate higher antioxidant potential of these honey samples. All bacteria showed clear inhibition zones in response to tested honey samples whereas fungi and yeast showed inhibition at higher concentrations of these honey samples. For Escherichia coli, Bacillus subtilis, Salmonella typhi, Pseudomonas aeroginosa and Aspergillus niger, overall the small honey showed the higher activity than other honey samples. 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

  15. Computed potential energy surfaces for chemical reactions. Semiannual report, 1 January-30 June 1990

    SciTech Connect

    Walch, S.P.

    1990-01-01

    The objective was to obtain accurate potential energy surfaces (PES's) for a number of reactions which are important in the H/N/O combustion process. The interest in this is centered around the design of the SCRAM jet engine for the National Aerospace Plane (NASP), which was envisioned as an air-breathing hydrogen-burning vehicle capable of reaching velocities as large as Mach 25. Preliminary studies indicated that the supersonic flow in the combustor region of the scram jet engine required accurate reaction rate data for reactions in the H/N/O system, some of which was not readily available from experiment. The most important class of combustion reactions from the standpoint of the NASP project are radical recombinaton reactions, since these reactions result in most of the heat release in the combustion process. Theoretical characterizations of the potential energy surfaces for these reactions are presented and discussed.

  16. The effects of chemical pollution on the bioturbation potential of estuarine intertidal mudflats

    NASA Astrophysics Data System (ADS)

    Mazik, K.; Elliott, M.

    2000-07-01

    Bioturbation by benthic infauna has important implications for the fate of contaminants as well as for changes to the sediment structure, chemistry and transport characteristics. There is an extensive literature dealing with the influence of sedimentary variables on the structure and function of infaunal marine and estuarine organisms but less is known of the converse, the influence of biota on sedimentary structure. Although some work has been carried out regarding spatial and temporal patterns of bioturbation, little attention has been given to the effects of pollution. The paper gives a framework of animal sediment relationships in an intertidal environment and discusses the general role of macrofauna in structuring and modifying sedimentary features. A brief outline of the various techniques used for quantifying the degree of bioturbation is given and some of these techniques have then been used to demonstrate the effect of a petrochemical discharge on the bioturbation potential of intertidal communities in the Humber estuary, eastern England. These studies indicate an increase in bioturbation with increasing distance from the source of pollution, not only because of differences in abundance, animal size and depth of activity but also because of the difference in species composition between the communities. As a means of interpreting the responses, the species present have been broadly classified in terms of their feeding strategy and sediment modification potential. The paper concludes by discussing the potential impact, in terms of effect on sediment transport, of selectively removing the different guilds (by pollution).

  17. Chemical and Physical Approaches to Extend the Replicative and Differentiation Potential of Stem Cells.

    PubMed

    Hwang, Eun Seong; Ok, Jeong Soo; Song, SeonBeom

    2016-06-01

    Cell therapies using mesenchymal stem cells (MSCs) and endothelial progenitor cells (EPCs) are increasing in regenerative medicine, with applications to a growing number of aging-associated dysfunctions and degenerations. For successful therapies, a certain mass of cells is needed, requiring extensive ex vivo expansion of the cells. However, the proliferation of both MSCs and EPCs is limited as a result of telomere shortening-induced senescence. As cells approach senescence, their proliferation slows down and differentiation potential decreases. Therefore, ways to delay senescence and extend the replicative lifespan these cells are needed. Certain proteins and pathways play key roles in determining the replicative lifespan by regulating ROS generation, damage accumulation, or telomere shortening. And, their agonists and gene activators exert positive effects on lifespan. In many of the treatments, importantly, the lifespan is extended with the retention of differentiation potential. Furthermore, certain culture conditions, including the use of specific atmospheric conditions and culture substrates, exert positive effects on not only the proliferation rate, but also the extent of proliferation and differentiation potential as well as lineage determination. These strategies and known underlying mechanisms are introduced in this review, with an evaluation of their pros and cons in order to facilitate safe and effective MSC expansion ex vivo.

  18. Electrical properties of sheep Purkinje strands. Electrical and chemical potentials in the clefts.

    PubMed Central

    Levis, R A; Mathias, R T; Eisenberg, R S

    1983-01-01

    The impedence of sheep Purkinje strands, measured to 3-5 kHz, is interpreted with circuit models based on morphology. The strand is described as a one-dimensional electrical cable. Clefts between myocytes of the strand allow radial current to flow in parallel with current across the outer membrane. A lumped model of the clefts, in which all the cleft membrane is in series with 100 omega-cm2, fits only below 20 Hz. Two distributed models, pie and disk, fit at all frequencies with somewhat different (31%) luminal resistivities, but with similar membrane parameters. Series resistance representing the endothelial sheath is small. Simulations of voltage clamp experiments include measured linear parameters and nonlinear membrane channels, as well as radial variation of cleft concentration, membrane flux, voltage, and current. Cleft potential is drastically nonuniform when sodium current flows. Cleft potential is reasonably uniform when calcium and potassium currents flow, but the calcium and potassium concentrations change markedly, enough to turn off the calcium current, even if the calcium channel did not inactivate. We conclude that physiological current flows produce significant nonuniformities in electrochemical potentials in the clefts of this cardiac preparation. PMID:6360228

  19. Investigations of novel unsaturated bile salts of male sea lamprey as potential chemical cues

    USGS Publications Warehouse

    Johnson, Nicholas S.; Yun, Sang-Seon; Li, Weiming

    2014-01-01

    Sulfated bile salts function as chemical cues that coordinate reproduction in sea lamprey, Petromyzon marinus. 7α, 12α, 24-trihydroxy-5α-cholan-3-one 24-sulfate (3kPZS) is the most abundant known bile salt released by sexually mature male sea lampreys and attracts ovulated females. However, previous studies showed that the male-produced pheromone consists of unidentified components in addition to 3kPZS. Here, analysis of water conditioned with mature male sea lampreys indicated the presence of 4 oxidized, unsaturated compounds with molecular weights of 466 Da, 468 Da, and 2 of 470 Da. These compounds were not detectable in water conditioned with immature male sea lampreys. By using mass spectrometry, 4 A-ring unsaturated sulfated bile salts were tentatively identified from male washings as 2 4-ene, a 1-ene, and a 1,4-diene analogs. These were synthesized to determine if they attracted ovulated female sea lampreys to spawning nests in natural streams. One of the novel synthetic bile salts, 3 keto-1-ene PZS, attracted ovulated females to the point of application at a concentration of 10-12 M. This study reveals the structural diversity of bile salts in sea lamprey, some of which have been demonstrated to be pheromonal cues.

  20. Chemical potential measurements of deoxyhemoglobin S polymerization. Determination of the phase diagram of an assembling protein.

    PubMed

    Prouty, M S; Schechter, A N; Parsegian, V A

    1985-08-05

    We have used the "osmotic stress" method to determine the phase diagram of deoxyhemoglobin S polymerization. This method involves equilibration, through a semipermeable membrane, of the protein with solutions of inert polymers of known osmotic pressure. With deoxyhemoglobin A and S solutions, in which we have demonstrated achievement of equilibrium, plots of osmotic pressure versus concentration initially agree closely with the results of other methods of measurement of colligative properties. However, once the known solubility value is exceeded for the deoxyhemoglobin S solutions at various temperatures, there is a rapid rise in hemoglobin concentration over a narrow osmotic pressure range and then a more gradual increase in concentration. We believe that these two regions correspond, respectively, to the onset of the polymerization process, and of subsequent continuing growth and compression or alignment of polymer. We derive the thermodynamic values for these processes and show that the behavior of the deoxyhemoglobin S system is analogous to the phase transition for a simple chemical system. These results are relevant to understanding the intracellular polymerization of deoxyhemoglobin S in sickle cell disease, and these concepts are applicable to other protein assembly systems.

  1. Controlling Heteroepitaxy by Oxygen Chemical Potential: Exclusive Growth of (100) Oriented Ceria Nanostructures on Cu(111)

    DOE PAGES

    Höcker, Jan; Duchoň, Tomáš; Veltruská, Kateřina; ...

    2016-01-06

    We present a novel and simple method for the preparation of a well-defined CeO2(100) model system on Cu(111) based on the adjustment of the Ce/O ratio during growth. The method yields micrometer-sized, several nanometers high, single-phase CeO2(100) islands with controllable size and surface termination that can be benchmarked against the known (111) nanostructured islands on Cu(111). We also demonstrate the ability to adjust the Ce to O stoichiometry from CeO2(100) (100% Ce4+) to c-Ce2O3(100) (100% Ce3+), which can be readily recognized by characteristic surface reconstructions observed by low-energy electron diffraction. Finally, the discovery of the highly stable CeOx(100) phase onmore » a hexagonally close packed metal surface represents an unexpected growth mechanism of ceria on Cu(111), and it provides novel opportunities to prepare more elaborate models, benchmark surface chemical reactivity, and thus gain valuable insights into the redox chemistry of ceria in catalytic processes.« less

  2. Controlling Heteroepitaxy by Oxygen Chemical Potential: Exclusive Growth of (100) Oriented Ceria Nanostructures on Cu(111)

    SciTech Connect

    Höcker, Jan; Duchoň, Tomáš; Veltruská, Kateřina; Matolín, Vladimír; Falta, Jens; Senanayake, Sanjaya D.; Flege, J. Ingo

    2016-01-06

    We present a novel and simple method for the preparation of a well-defined CeO2(100) model system on Cu(111) based on the adjustment of the Ce/O ratio during growth. The method yields micrometer-sized, several nanometers high, single-phase CeO2(100) islands with controllable size and surface termination that can be benchmarked against the known (111) nanostructured islands on Cu(111). We also demonstrate the ability to adjust the Ce to O stoichiometry from CeO2(100) (100% Ce4+) to c-Ce2O3(100) (100% Ce3+), which can be readily recognized by characteristic surface reconstructions observed by low-energy electron diffraction. Finally, the discovery of the highly stable CeOx(100) phase on a hexagonally close packed metal surface represents an unexpected growth mechanism of ceria on Cu(111), and it provides novel opportunities to prepare more elaborate models, benchmark surface chemical reactivity, and thus gain valuable insights into the redox chemistry of ceria in catalytic processes.

  3. Chemical openness and potential for misinterpretation of the solute environment of coastal sabkhat

    USGS Publications Warehouse

    Wood, W.W.; Sanford, W.E.; Frape, S.K.

    2005-01-01

    Sabkha deposits in the geologic record are commonly used to interpret the environmental conditions of deposition. Implicit in this use is the assumption that the solute system is chemically closed, that is, the authigenic minerals represent the composition of the fluids in their environment of origin. Thermodynamic and mass-balance calculations based on measurements of water and solute flux of contemporary Abu Dhabi coastal sabkha system, however, demonstrate that the system is open for sodium and chloride, where nearly half of the input is lost, but closed for sulfur, where nearly 100% is retained. Sulfur and chloride isotopes were consistent with this observation. If these sabkha deposits were preserved in the geologic record, they would suggest a solute environment rich in sulfate and poor in chloride; yet the reverse is true. In most coastal-sabkha environments, capillary forces bring solutes and water to the surface, where the water evaporates and halite, carnallite, sylvite, and other soluble minerals are precipitated. Retrograde minerals, such as anhydrite, calcite, dolomite, and gypsum, however, precipitate and accumulate in the capillary zone beneath the surface of the coastal sabkha. Because they possess relatively low solubility and are below the surface, these retrograde minerals are protected from dissolution and physical erosion occurring from infrequent but intense rainfall events. Thus, they are more likely to be preserved in the geological record than highly soluble minerals formed on the surface. ?? 2004 Elsevier B.V. All rights reserved.

  4. A constrained reduced-dimensionality search algorithm to follow chemical reactions on potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Lankau, Timm; Yu, Chin-Hui

    2013-06-01

    A constrained reduced-dimensionality algorithm can be used to efficiently locate transition states and products in reactions involving conformational changes. The search path (SP) is constructed stepwise from linear combinations of a small set of manually chosen internal coordinates, namely the predictors. The majority of the internal coordinates, the correctors, are optimized at every step of the SP to minimize the total energy of the system so that the path becomes a minimum energy path connecting products and transition states with the reactants. Problems arise when the set of predictors needs to include weak coordinates, for example, dihedral angles, as well as strong ones such as bond distances. Two principal constraining methods for the weak coordinates are proposed to mend this situation: static and dynamic constraints. Dynamic constraints are automatically activated and revoked depending on the state of the weak coordinates among the predictors, while static ones require preset control factors and act permanently. All these methods enable the successful application (4 reactions are presented involving cyclohexane, alanine dipeptide, trimethylsulfonium chloride, and azafulvene) of the reduced dimensionality method to reactions where the reaction path covers large conformational changes in addition to the formation/breaking of chemical bonds. Dynamic constraints are found to be the most efficient method as they require neither additional information about the geometry of the transition state nor fine tuning of control parameters.

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

    PubMed Central

    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 < 0.05]. More than 11% of the structural clusters that constitute the Tox21 library (76 of 651 clusters) were significantly enriched for compounds that decreased the MMP. Conclusions: Our multiplexed qHTS approach allowed us to generate a robust and reliable data set to evaluate the ability of thousands of drugs and environmental compounds to decrease MMP. The use of structure-based clustering analysis allowed us to identify molecular features that are likely responsible for the observed activity. Citation: Attene-Ramos MS, Huang R, Michael S, Witt KL, Richard A, Tice RR, Simeonov A, Austin CP, Xia M. 2015. Profiling of the Tox

  6. Chemical instability leads to unusual chemical-potential-independent defect formation and diffusion in perovskite solar cell material CH 3 NH 3 PbI 3

    DOE PAGES

    Ming, Wenmei; Chen, Shiyou; East China Normal Univ.; ...

    2016-10-13

    Methylammonium (MA) lead triiodide (MAPbI3) has recently emerged as a promising solar cell material. But, MAPbI3 is known to have chemical instability, i.e., MAPbI3 is prone to decomposition into MAI and PbI2 even at moderate temperatures (e.g. 330 K). Here, we show that the chemical instability, as reflected by the calculated negligible enthalpy of formation of MAPbI3 (with respect to MAI and PbI2), has an unusual and important consequence for defect properties, i.e., defect formation energies in low-carrier-density MAPbI3 are nearly independent of the chemical potentials of constituent elements and thus can be uniquely determined. This allows straightforward calculations of defect concentrations and the activation energy of ionic conductivity (the sum of the formation energy and the diffusion barrier of the charged mobile defect) in MAPbI3. Furthermore, the calculated activation energy for ionic conductivity due to Vmore » $$+\\atop{1}$$ diffusion is in excellent agreement with the experimental values, which demonstrates unambiguously that V$$+\\atop{1}$$ is the dominant diffusing defect and is responsible for the observed ion migration and device polarization in MAPbI3 solar cells. The calculated low formation energy of a Frenkel pair (V$$+\\atop{1}$$ -I$$-\\atop{i}$$ and low diffusion barriers of V$$+\\atop{1}$$ and Image I$$-\\atop{i}$$ suggest that the iodine ion migration and the resulting device polarization may occur even in single-crystal devices and grain-boundary-passivated polycrystalline thin film devices (which were previously suggested to be free from ion-migration-induced device polarization), leading to device degradation. Moreover, the device polarization due to the Frenkel pair (which has a relatively low concentration) may take a long time to develop and thus may avoid the appearance of the current–voltage hysteresis at typical scan rates.« less

  7. BB Potentials in Quenched Lattice QCD

    SciTech Connect

    William Detmold; Kostas Orginos; Martin J. Savage

    2007-12-01

    The potentials between two B-mesons are computed in the heavy-quark limit using quenched lattice QCD at $m_\\pi\\sim 400~{\\rm MeV}$. Non-zero central potentials are clearly evident in all four spin-isospin channels, (I,s_l) = (0,0) , (0,1) , (1,0) , (1,1), where s_l is the total spin of the light degrees of freedom. At short distance, we find repulsion in the $I\

  8. Chemical characteristics and oxidative potential of particulate matter emissions from gasoline, diesel, and biodiesel cars.

    PubMed

    Cheung, Ka Lam; Polidori, Andrea; Ntziachristos, Leonidas; Tzamkiozis, Theodoros; Samaras, Zissis; Cassee, Flemming R; Gerlofs, Miriam; Sioutas, Constantinos

    2009-08-15

    Three light-duty vehicles in five different configurations [a Honda Accord operating with diesel with a closed-coupled oxidation catalyst and an underfloor catalyst replaced in some tests with a diesel particle filter (DPF), a Toyota Corolla operating with gasoline, and a VW Golf alternatively operating with petrodiesel or biodiesel] were tested in a dynamometer facility to develop an improved understanding of the factors affecting the toxicity of particulate exhaust emissions. The vehicles were tested using a variety of real-world driving cycles, more than the certification test (New European Driving Cycle). Particle samples were collected and analyzed for elemental and organic carbon (EC and OC, respectively), water soluble and water insoluble organic carbon (WSOC and WISOC, respectively), and inorganic ions, and the emission rates (mg/km) for each vehicle/configuration were determined. A dithiothreitol (DTT) assay was used to assess the oxidative potential of the particulate matter (PM) samples. The DPF-equipped diesel and gasoline vehicles were characterized by the lowest overall PM mass emissions, while the diesel and biodiesel cars produced the most potent exhaust in terms of oxidative activity. When the DPF was fitted on the Honda Accord diesel vehicle, the mass emission rates and distance-based oxidative potential were both decreased by 98%, compared to the original configuration. Correlation analysis showed that the DTT consumption rate was highly associated with WSOC, WISOC, and OC (R = 0.98, 0.93, and 0.94, respectively), consistent with previous findings.

  9. Public concern about chemicals in the environment: Regional differences based on threat potential

    SciTech Connect

    Howe, H.L. )

    1990-03-01

    While the hazards of chronic environmental pollution remain unclear, people are making decisions about their exposure to pollution and its possible effects on their health. To compare people's concerns about environmental problems, a systematic, stratified sample was surveyed. The sample was made up of residents, ages 25 through 74 years, of three areas of New York State. The three areas were western New York, with a high density of toxic dump sites; Long Island, with a major shallow ground water aquifer; and the remainder of the State, excluding New York City, as a comparison area. The sampling list was obtained from records of licensed drivers of the New York State Department of Motor Vehicles. A 66 percent response rate was obtained to the mailed survey. As expected, most concerns were greater for western New York and Long Island, the two areas with highest threat potential for exposure or contamination, than for the comparison area. The single exception was that no regional differences were noted for concerns about environmental pollution and contamination. All concerns were associated with perceived distance between one's residence and a source of potential exposure. Regardless of region, women were more concerned than men about exposures, pollution, and related health effects. No sex differences, however, were noted for economic concerns.

  10. The Kinematic and Chemical Properties of a Potential Core-forming Clump: Perseus B1-E

    NASA Astrophysics Data System (ADS)

    Sadavoy, S. I.; Shirley, Y.; Di Francesco, J.; Henning, Th.; Currie, M. J.; André, Ph.; Pezzuto, S.

    2015-06-01

    We present 13CO and {{C}18}O (1-0), (2-1), and (3-2) maps toward the core-forming Perseus B1-E clump using observations from the James Clerk Maxwell Telescope, the Submillimeter Telescope of the Arizona Radio Observatory, and the IRAM 30 m telescope. We find that the 13CO and {{C}18}O line emission both have very complex velocity structures, indicative of multiple velocity components within the ambient gas. The (1-0) transitions reveal a radial velocity gradient across B1-E of ˜ 1 km {{s}-1} p{{c}-1} that increases from northwest to southeast, whereas the majority of the Perseus cloud has a radial velocity gradient increasing from southwest to northeast. In contrast, we see no evidence of a velocity gradient associated with the denser Herschel-identified substructures in B1-E. Additionally, the denser substructures have much lower systemic motions than the ambient clump material, which indicates that they are likely decoupled from the large-scale gas. Nevertheless, these substructures themselves have broad line widths (˜0.4 km {{s}-1}) similar to that of the {{C}18}O gas in the clump, which suggests they inherited their kinematic properties from the larger-scale, moderately dense gas. Finally, we find evidence of {{C}18}O depletion only toward one substructure, B1-E2, which is also the only object with narrow (transonic) line widths. We suggest that as prestellar cores form, their chemical and kinematic properties are linked in evolution, such that these objects must first dissipate their turbulence before they deplete in CO.

  11. Potential endocrine disrupting organic chemicals in treated municipal wastewater and river water

    USGS Publications Warehouse

    Barber, L.B.; Brown, G.K.; Zaugg, S.D.

    2000-01-01

    Select endocrine disrupting organic chemicals were measured in treated wastewater from Chicago, IL, Minneapolis/St. Paul, MN, Detroit, MI, and Milwaukee, WI, and in the Des Plaines, Illinois, and Minnesota Rivers during the fall of 1997 and the spring of 1998. Emphasis was given to alkylphenolpolyethoxylate (APEO) derived compounds, although 17-??-estradiol, bisphenol A, caffeine, total organic carbon, ethylenediaminetetraacetic acid (EDTA), and other compounds also were measured. Contaminants were isolated by continuous liquid-liquid extraction (CLLE) with methylene chloride and analyzed by gas chromatography/mass spectrometry in full scan and selected ion monitoring modes. The extracts were derivatized to form the methyl esters of alkylphenolethoxycarboxylates (APEC), and EDTA was isolated by evaporation and derivatized to form the tetrapropyl ester. The mass spectra of nonylphenol (NP) and octylphenol (OP) compounds are complex and show variations among the different ethoxylate and carboxylate homologs, reflecting variations in the ethylene oxide chain length. Recoveries for target compounds and surrogate standards ranged from 20-130%, with relative standard deviations of 9.9-53%. Detection limits for the various compounds ranged from 0.06-0.35 ??g/L. Analysis of the wastewater effluents detected a number of compounds including NP, NPEO, OP, OPEO, NPEC, caffeine, and EDTA at concentrations ranging from <1-439 ??g/L, with EDTA and NPEC being most abundant. There was variability in compound distributions and concentrations between the various sewage treatment plants, indicating differences in treatment type and influent composition. Several wastewater-derived compounds were detected in the river samples, with EDTA and NPEC persisting for considerable distance downstream from wastewater discharges, and NP and NPEO being attenuated more rapidly.

  12. Chemical Composition and Allelopathic Potential of Essential Oils from Tipuana tipu (Benth.) Kuntze Cultivated in Tunisia.

    PubMed

    El Ayeb-Zakhama, Asma; Sakka-Rouis, Lamia; Bergaoui, Afifa; Flamini, Guido; Jannet, Hichem Ben; Harzallah-Skhiri, Fethia

    2016-03-01

    In Tunisia, Tipuana tipu (Benth.) Kuntze is an exotic tree, which was introduced many years ago and planted as ornamental street, garden, and park tree. The present work reported, for the first time, the chemical composition and evaluates the allelopathic effect of the hydrodistilled essential oils of the different parts of this tree, viz., roots, stems, leaves, flowers, and pods gathered in the area of Sousse, a coastal region, in the East of Tunisia. In total, 86 compounds representing 89.9 - 94.9% of the whole oil composition, were identified in these oils by GC-FID and GC/MS analyses. The root essential oil was clearly distinguished for its high content in sesquiterpene hydrocarbons (β-caryophyllene, 1 (44); 24.1% and germacrene D, 2 (53); 20.0%), while those obtained from pods, leaves, stems, and flowers were dominated by non-terpene hydrocarbons. The most important ones were n-tetradecane (41, 16.3%, pod oil), 1,7-dimethylnaphthalene (43, 15.6%, leaf oil), and n-octadecane (77, 13.1%, stem oil). The leaf oil was rich in the apocarotene (E)-β-ionone (4 (54); 33.8%), and the oil obtained from flowers was characterized by hexahydrofarnesylacetone (5 (81); 19.9%) and methyl hexadecanoate (83, 10.2%). Principal component and hierarchical cluster analyses separated the five essential oils into three groups and two subgroups, each characterized by the major oil constituents. Contact tests showed that the germination of lettuce seeds was totally inhibited by the root essential oil tested at 1 mg/ml. The inhibitory effect on the shoot and root elongation varied from -1.6% to -32.4%, and from -2.5% to -64.4%, respectively.

  13. A Structural Determinant of Chemical Reactivity and Potential Health Effects of Quinones from Natural Products

    PubMed Central

    Tu, Tingting; Giblin, Daryl; Gross, Michael L.

    2011-01-01

    Although many phenols and catechols found as polyphenol natural products are antioxidants and have putative disease-preventive properties, others have deleterious health effects. One possible route to toxicity is the bioactivation of the phenolic function to quinones that are electrophilic, redox-agents capable of modifying DNA and proteins. The structure-property relationships of biologically important quinones and their precursors may help understand the balance between their health benefits and risks. We describe a mass-spectrometry-based study of four quinones produced by oxidizing flavanones and flavones. Those with a C2-C3 double bond on ring C of the flavonoid stabilize by delocalization an incipient positive charge from protonation and render the protonated quinone particularly susceptible to nucleophilic attack. We hypothesize that the absence of this double bond is one specific structural determinant that is responsible for the ability of quinones to modify biological macromolecules. Those quinones containing a C2-C3 single bond have relative higher aqueous stability and longer half-lives than those with a double bond at the same position; the latter have short half-lives at or below ~ 1 s. Quinones with a C2-C3 double bond show little ability to depurinate DNA because they are rapidly hydrated to unreactive species. Molecular-orbital calculations support that quinone hydration by a highly structure-dependent mechanism accounts for their chemical properties. The evidence taken together support a hypothesis that those flavonoids and related natural products that undergo oxidation to quinones and are then rapidly hydrated are unlikely to damage important biological macromolecules. PMID:21721570

  14. VirtualToxLab — A platform for estimating the toxic potential of drugs, chemicals and natural products

    SciTech Connect

    Vedani, Angelo; Dobler, Max; Smieško, Martin

    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.

  15. Potential hazards to embryo implantation: A human endometrial in vitro model to identify unwanted antigestagenic actions of chemicals

    SciTech Connect

    Fischer, L.; Deppert, W.R.; Pfeifer, D.; Stanzel, S.; Weimer, M.; Hanjalic-Beck, A.; Stein, A.; Straßer, M.; Zahradnik, H.P.; Schaefer, W.R.

    2012-05-01

    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

  16. A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

    DOE PAGES

    Teichert, Gregory H.; Gunda, N. S. Harsha; Rudraraju, Shiva; ...

    2016-12-18

    Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energymore » data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. As a result, spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.« less

  17. A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

    SciTech Connect

    Teichert, Gregory H.; Gunda, N. S. Harsha; Rudraraju, Shiva; Natarajan, Anirudh Raju; Puchala, Brian; Van der Ven, Anton; Garikipati, Krishna

    2016-12-18

    Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energy data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. As a result, spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.

  18. Inhibition of the compound action potentials of frog sciatic nerves by aroma oil compounds having various chemical structures.

    PubMed

    Ohtsubo, Sena; Fujita, Tsugumi; Matsushita, Akitomo; Kumamoto, Eiichi

    2015-03-01

    Plant-derived chemicals including aroma oil compounds have an ability to inhibit nerve conduction and modulate transient receptor potential (TRP) channels. Although applying aroma oils to the skin produces a local anesthetic effect, this has not been yet examined throughly. The aim of the present study was to know how nerve conduction inhibitions by aroma oil compounds are related to their chemical structures and whether these activities are mediated by TRP activation. Compound action potentials (CAPs) were recorded from the frog sciatic nerve by using the air-gap method. Citral (aldehyde), which activates various types of TRP channels, attenuated the peak amplitude of CAP with the half-maximal inhibitory concentration (IC50) value of 0.46 mmol/L. Another aldehyde (citronellal), alcohol (citronellol, geraniol, (±)-linalool, (-)-linalool, (+)-borneol, (-)-borneol, α-terpineol), ester (geranyl acetate, linalyl acetate, bornyl acetate), and oxide (rose oxide) compounds also reduced CAP peak amplitudes (IC50: 0.50, 0.35, 0.53, 1.7, 2.0, 1.5, 2.3, 2.7, 0.51, 0.71, 0.44, and 2.6 mmol/L, respectively). On the other hand, the amplitudes were reduced by a small extent by hydrocarbons (myrcene and p-cymene) and ketone (camphor) at high concentrations (2-5 mmol/L). The activities of citral and other TRP agonists ((+)-borneol and camphor) were resistant to TRP antagonist ruthenium red. An efficacy sequence for the CAP inhibitions was generally aldehydes ≥ esters ≥ alcohols > oxides > hydrocarbons. The CAP inhibition by the aroma oil compound was not related to its octanol-water partition coefficient. It is suggested that aroma oil compounds inhibit nerve conduction in a manner specific to their chemical structures without TRP activation.

  19. Potential toxicity concerns from chemical coagulation treatment of stormwater in the Tahoe basin, California, USA.

    PubMed

    Lopus, S E; Bachand, P A M; Heyvaert, A C; Werner, I; Teh, S J; Reuter, J E

    2009-10-01

    Coagulant dosing of stormwater runoff with polyaluminum chlorides (PACs) is used in numerous waterbodies to improve water clarity, but the potential risks of PACs to aquatic organisms in Lake Tahoe, California are not fully understood. To assess these risks, the USEPA 3-species toxicity test and a non-standard fish test using Japanese medaka (Oryzias latipes) were used to determine the toxicity of PAC-treated and non-treated stormwater samples to aquatic species. Stormwater samples were collected from three sites representing runoff from different urbanized areas in May 2004; samples received coagulant dosing using three different coagulants (JC1720, PAX-XL9, Sumalchlor50) at levels optimized with jar testing. Raw stormwaters were toxic to algae and fathead minnows (mortality). Treatment with coagulants increased toxicity to zooplankton (reproduction) and had no consistent effects on the other toxicity metrics.

  20. Gene expression-based chemical genomics identifies potential therapeutic drugs in hepatocellular carcinoma.

    PubMed

    Chen, Ming-Huang; Yang, Wu-Lung R; Lin, Kuan-Ting; Liu, Chia-Hung; Liu, Yu-Wen; Huang, Kai-Wen; Chang, Peter Mu-Hsin; Lai, Jin-Mei; Hsu, Chun-Nan; Chao, Kun-Mao; Kao, Cheng-Yan; Huang, Chi-Ying F

    2011-01-01

    Hepatocellular carcinoma (HCC) is an aggressive tumor with a poor prognosis. Currently, only sorafenib is approved by the FDA for advanced HCC treatment; therefore, there is an urgent need to discover candidate therapeutic drugs for HCC. We hypothesized that if a drug signature could reverse, at least in part, the gene expression signature of HCC, it might have the potential to inhibit HCC-related pathways and thereby treat HCC. To test this hypothesis, we first built an integrative platform, the "Encyclopedia of Hepatocellular Carcinoma genes Online 2", dubbed EHCO2, to systematically collect, organize and compare the publicly available data from HCC studies. The resulting collection includes a total of 4,020 genes. To systematically query the Connectivity Map (CMap), which includes 6,100 drug-mediated expression profiles, we further designed various gene signature selection and enrichment methods, including a randomization technique, majority vote, and clique analysis. Subsequently, 28 out of 50 prioritized drugs, including tanespimycin, trichostatin A, thioguanosine, and several anti-psychotic drugs with anti-tumor activities, were validated via MTT cell viability assays and clonogenic assays in HCC cell lines. To accelerate their future clinical use, possibly through drug-repurposing, we selected two well-established drugs to test in mice, chlorpromazine and trifluoperazine. Both drugs inhibited orthotopic liver tumor growth. In conclusion, we successfully discovered and validated existing drugs for potential HCC therapeutic use with the pipeline of Connectivity Map analysis and lab verification, thereby suggesting the usefulness of this procedure to accelerate drug repurposing for HCC treatment.

  1. Wetting of potassium surfaces by superfluid 4He: A study using variational properties of the chemical potential

    NASA Astrophysics Data System (ADS)

    Szybisz, Leszek

    2000-08-01

    The wetting of planar surfaces of K by superfluid 4He films at T=0 K is theoretically studied. In order to examine the consistency of numerical results, new variational properties of the chemical potential μ are derived. Two substrate-adsorbate interactions are analyzed: (a) the standard ``3-9'' one and (b) the more elaborated potential recently proposed by Chizmeshya, Cole, and Zaremba (CCZ). New results calculated within the framework of two different nonlocal density functionals (namely, those known as the Orsay-Paris and Orsay-Trento formalisms) are reported. It is demonstrated that the numerical solutions obtained from the theoretical equations verify with high accuracy the derived variational conditions. The main output of this investigation is the finding that, for both analyzed adsorption potentials, thick enough helium films exhibit a positive square of the third-sound velocity. The wetting of a potassium substrate by superfluid 4He at T=0 K suggested by experimental data is guaranteed in the case of the recent CCZ potential.

  2. Synthesis, physical and chemical properties, and potential applications of graphite fluoride fibers

    NASA Technical Reports Server (NTRS)

    Hung, Ching-Cheh; Long, Martin; Stahl, Mark

    1987-01-01

    Graphite fluoride fibers can be produced by fluorinating pristine or intercalated graphite fibers. The higher the degree of graphitization of the fibers, the higher the temperature needed to reach the same degree of fluorination. Pitched based fibers were fluorinated to flourine-to-carbon atom rations between 0 and 1. The graphite fluoride fibers with a fluorine-to-carbon atom ration near 1 have extensive visible structural damage. On the other hand, fluorination of fibers pretreated with bromine or fluorine and bromine result in fibers with a fluorine-to-carbon atom ratio nearly equal to 0.5 with no visible structural damage. The electrical resistivity of the fibers is dependent upon the fluorine to carbon atom ratio and ranged from .01 to 10 to the 11th ohm/cm. The thermal conductivity of these fibers ranged from 5 to 73 W/m-k, which is much larger than the thermal conductivity of glass, which is the regular filler in epoxy composites. If graphite fluoride fibers are used as a filler in epoxy or PTFE, the resulting composite may be a high thermal conductivity material with an electrical resistivity in either the insulator or semiconductor range. The electrically insulating product may provide heat transfer with lower temperature gradients than many current electrical insulators. Potential applications are presented.

  3. Chemical Composition and Food Potential of Pachymerus nucleorum Larvae Parasitizing Acrocomia aculeata Kernels

    PubMed Central

    Alves, Ariana Vieira; Sanjinez Argandoña, Eliana Janet; Linzmeier, Adelita Maria; Cardoso, Claudia Andrea Lima; Macedo, Maria Lígia Rodrigues

    2016-01-01

    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. PMID:27031500

  4. Chemical characterisation of dredged sediments in relation to their potential use in civil engineering.

    PubMed

    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.

  5. Chemical Composition and Allelopathic Potential of Essential Oils from Citharexylum spinosum L. grown in Tunisia.

    PubMed

    El Ayeb-Zakhama, Asma; Sakka-Rouis, Lamia; Flamini, Guido; Ben Jannet, Hichem; Harzallah-Skhiri, Fethia

    2016-09-29

    Citharexylum spinosum L. (Verbenaceae) also known as C. quadrangulare Jacq. or C. fruticosum L. is an exotic tree introduced many years ago in Tunisia, specially used as a street and park ornamental tree. Essential oils were obtained by hydrodistillation of the different parts (roots, stems, leaves, flowers and fruits; drupes) collected from trees grown in the area of Monastir (Tunisia). In total, 84 compounds, representing 90.1-98.4% of the whole oil composition, were identified by GC-FID and GC/MS analyses. The root essential oil was distinguished by its high content in monoterpene hydrocarbons (α-phellandrene; 30.8%) whereas that obtained from stems was dominated by sesquiterpene hydrocarbons (cuparene; 16.4%). The leaf oil was rich in an apocarotenoid derivative (hexahydrofarnesyl acetone; 26%) and an aliphatic hydrocarbon (n-nonadecane; 14.5%). Flowers oil was rich in esters (2-phenylethyl benzoate; 33.5%). Finally, drupes oil was rich in oxygenated sesquiterpenes (β-eudesmol; 33.1%). Flowers oil showed a significant phytotoxic effect against lettuce seeds germination, it induces a total inhibition when tested at 1 mg/ml. The highest inhibition of 100% was detected for flower oil tested at 1 mg/ml. Our in vitro studies suggest a possible and new alternative use of C. spinosum essential oils in herbicidal formulations, further experiments involving field conditions are necessary to confirm its herbicidal potential. This article is protected by copyright. All rights reserved.

  6. Transition state geometry of driven chemical reactions on time-dependent double-well potentials.

    PubMed

    Junginger, Andrej; Craven, Galen T; Bartsch, Thomas; Revuelta, F; Borondo, F; Benito, R M; Hernandez, Rigoberto

    2016-11-09

    Reaction rates across time-dependent barriers are difficult to define and difficult to obtain using standard transition state theory approaches because of the complexity of the geometry of the dividing surface separating reactants and products. Using perturbation theory (PT) or Lagrangian descriptors (LDs), we can obtain the transition state trajectory and the associated recrossing-free dividing surface. With the latter, we are able to determine the exact reactant population decay and the corresponding rates to benchmark the PT and LD approaches. Specifically, accurate rates are obtained from a local description regarding only direct barrier crossings and to those obtained from a stability analysis of the transition state trajectory. We find that these benchmarks agree with the PT and LD approaches for obtaining recrossing-free dividing surfaces. This result holds not only for the local dynamics in the vicinity of the barrier top, but also for the global dynamics of particles that are quenched at the reactant or product wells after their sojourn over the barrier region. The double-well structure of the potential allows for long-time dynamics related to collisions with the outside walls that lead to long-time returns in the low-friction regime. This additional global dynamics introduces slow-decay pathways that do not result from the local transition across the recrossing-free dividing surface associated with the transition state trajectory, but can be addressed if that structure is augmented by the population transfer of the long-time returns.

  7. Chitosan-lignosulfonates sono-chemically prepared nanoparticles: characterisation and potential applications.

    PubMed

    Kim, Suyeon; Fernandes, Margarida M; Matamá, Teresa; Loureiro, Ana; Gomes, Andreia C; Cavaco-Paulo, Artur

    2013-03-01

    Due to their recognised properties of biocompatibility, biodegradability and sustainability, chitosan nanocarriers have been successfully used as new delivery systems. In this work, nanoparticles combining chitosan and lignosulfonates were developed for the first time for cosmetic and biomedical applications. The ability of lignosulfonates to act as a counter polyion for stabilisation of chitosan particles, generated using high intensity ultrasound, was investigated. Several conditions for particles preparation were tested and optimised and the resulting nanoparticles were comprehensively characterised by measuring particle size, zeta potential and polydispersity index. The pH of chitosan solution, sonication time and the presence of an adequate surfactant, poloxamer 407, were determinant factors on the development of smaller particles with low polydispersity index (an average particle size of 230 nm was obtained at pH 5 after 8 min of sonication). The beneficial effects of lignosulfonates complex on chitosan nanoparticles were further characterised. Greater stability to lysozyme degradation, biocompatibility with human cells and antimicrobial activity was found upon lignosulfonates incorporation into chitosan nanoparticles. Furthermore, these particles were able to incorporate a hydrophilic model protein - RNase A. A burst release was observed when nanoparticles were loaded with low amount of protein while with high protein content, a sustained release was found, suggesting that the protein cargo maybe loaded both at the surface as in the bulk of the particle, depending on the concentration of drug incorporated.

  8. Centrifugal microfluidic platform for radiochemistry: potentialities for the chemical analysis of nuclear spent fuels.

    PubMed

    Bruchet, Anthony; Taniga, Vélan; Descroix, Stéphanie; Malaquin, Laurent; Goutelard, Florence; Mariet, Clarisse

    2013-11-15

    The use of a centrifugal microfluidic platform is for the first time reported as an alternative to classical chromatographic procedures for radiochemistry. The original design of the microfluidic 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 microfluidic platform allowed to reduce the volume of liquid needed by a factor of ≈250. Thanks to their unique "easy-to-use" features, centrifugal microfluidic platforms are potential successful candidates for the downscaling of chromatographic separation of radioactive samples (automation, multiplexing, easy integration in glove-boxes environment and low cost of maintenance).

  9. NOx Direct Decomposition: Potentially Enhanced Thermodynamics and Kinetics on Chemically Modified Ferroelectric Surfaces

    NASA Astrophysics Data System (ADS)

    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.

  10. Measurement of chemical leaching potential of sulfate from landfill disposed sulfate containing wastes.

    PubMed

    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.

  11. Chemical dechlorination of hexachlorobenzene with polyethylene glycol and hydroxide: Dominant effect of temperature and ionic potential

    NASA Astrophysics Data System (ADS)

    Xiao, Ye; Jiang, Jianguo; Huang, Hai

    2014-09-01

    Persistent organic pollutants (POPs) originating from POP waste are playing an increasingly important role in the elevation of regional POP levels. In this study we realized the complete dechlorination of high concentration hexachlorobenzene (HCB) waste in the presence of polyethylene glycol and hydroxide, rather than using conventional high temperature incineration. Here, we demonstrate the dominant effect of temperature and hydroxide on HCB dechlorination in this process. Complete dechlorination of HCB was only observed at temperature about 200°C or above within 4 h reaction, and the apparent activation energy of this process was 43.1 kJ/mol. The alkalinity of hydroxides had notable effects on HCB dechlorination, and there was a considerable linear relationship between the natural logarithm of the HCB dechlorination rate constant and square root of the ionic potential of metal cation (R2 = 0.9997, p = 0.0081, n = 3). This study highlights a promising technology to realize complete dechlorination of POP waste, especially at high concentrations, in the presence of PEG in conjunction with hydroxide.

  12. High-throughput Screening of ToxCast™ Phase I Chemicals in a Mouse Embryonic Stem Cell (mESC) Assay Reveals Disruption of Potential Toxicity Pathways

    EPA Science Inventory

    Little information is available regarding the potential for many commercial chemicals to induce developmental toxicity. The mESC Adherent Cell Differentiation and Cytoxicity (ACDC) assay is a high-throughput screen used to close this data gap. Thus, ToxCast™ Phase I chemicals wer...

  13. Isospin breaking in the decay constants of heavy mesons from QCD sum rules

    NASA Astrophysics Data System (ADS)

    Lucha, Wolfgang; Melikhov, Dmitri; Simula, Silvano

    2017-02-01

    We present a study of the strong isospin-breaking (IB) effect, due in QCD to the difference between u- and d-quark masses, in the leptonic decay constants of charmed and beauty pseudoscalar and vector mesons using the method of QCD sum rules. We apply the sum-rule analysis to the decay constants of mesons containing one heavy quark and one light quark with the light mass in the range from the average u / d quark mass to the strange-quark mass. We then analyse the dependence of the decay constants on the light-quark mass and extract with good accuracy the IB ratios of decay constants at leading order in the mass difference (md -mu), obtaining: (fD+ -fD0) /fD = 0.0047 (6), (fD*+ -fD*0) /fD* = 0.0068 (9), (fB0 -fB+) /fB = 0.0047 (6), and (fB*0 -fB*+) /fB* = 0.0045 (5), which yield: fD+ -fD0 = 0.97 ± 0.13 MeV, fD*+ -fD*0 = 1.73 ± 0.27 MeV, fB0 -fB+ = 0.90 ± 0.13 MeV, fB*0 -fB*+ = 0.81 ± 0.11 MeV. In the case of the D-meson our finding is consistent with recent lattice QCD results, whereas it is much lower in the case of the B-meson showing a tension of ≈3 standard deviations.

  14. Model study of local enhancement of chemical potential gradient after facet formation on growing spherical Cu 2-δSe crystals

    NASA Astrophysics Data System (ADS)

    Lovrić, Davorin; Vučić, Zlatko; Gladić, Jadranko

    2007-06-01

    The growth of spherical copper selenide single crystals (fed by Cu atoms at constant rate) is driven by the gradient of the chemical potential, which is in the absence of facets isotropic and proportional to inverse square of crystal radius. We investigate the influence of the facets on the local chemical potential gradient on the facet site by a model based on diffusion of Cu atoms with appropriate boundary conditions. The average chemical potential gradient decreases as crystal grows, acquiring values that are, except for the initial growing period, below the threshold value for activation of 2D nucleation. We show that in spite of this fact the local chemical potential gradient, due to the facet presence, may acquire large values, sufficient to activate 2D nucleation and to justify the occurrence of the growing mode consisting of alternation of time intervals of facet vertical growth with those in which facet does not advance, as has been preliminary detected in our experiments.

  15. Potential Chemical Effects of Changes in the Source of Water Supply for the Albuquerque Bernalillo County Water Utility Authority

    USGS Publications Warehouse

    Bexfield, Laura M.; Anderholm, Scott K.

    2008-01-01

    Chemical modeling was used by the U.S. Geological Survey, in cooperation with the Albuquerque Bernalillo County Water Utility Authority (henceforth, Authority), to gain insight into the potential chemical effects that could occur in the Authority's water distribution system as a result of changing the source of water used for municipal and industrial supply from ground water to surface water, or to some mixture of the two sources. From historical data, representative samples of ground-water and surface-water chemistry were selected for modeling under a range of environmental conditions anticipated to be present in the distribution system. Mineral phases calculated to have the potential to precipitate from ground water were compared with the compositions of precipitate samples collected from the current water distribution system and with mineral phases calculated to have the potential to precipitate from surface water and ground-water/surface-water mixtures. Several minerals that were calculated to have the potential to precipitate from ground water in the current distribution system were identified in precipitate samples from pipes, reservoirs, and water heaters. These minerals were the calcium carbonates aragonite and calcite, and the iron oxides/hydroxides goethite, hematite, and lepidocrocite. Several other minerals that were indicated by modeling to have the potential to precipitate were not found in precipitate samples. For most of these minerals, either the kinetics of formation were known to be unfavorable under conditions present in the distribution system or the minerals typically are not formed through direct precipitation from aqueous solutions. The minerals with potential to precipitate as simulated for surface-water samples and ground-water/surface-water mixtures were quite similar to the minerals with potential to precipitate from ground-water samples. Based on the modeling results along with kinetic considerations, minerals that appear most likely to

  16. Computational Investigations of Potential Energy Function Development for Metal--Organic Framework Simulations, Metal Carbenes, and Chemical Warfare Agents

    NASA Astrophysics Data System (ADS)

    Cioce, Christian R.

    Metal-Organic Frameworks (MOFs) are three-dimensional porous nanomaterials with a variety of applications, including catalysis, gas storage and separation, and sustainable energy. Their potential as air filtration systems is of interest for designer carbon capture materials. The chemical constituents (i.e. organic ligands) can be functionalized to create rationally designed CO2 sequestration platforms, for example. Hardware and software alike at the bleeding edge of supercomputing are utilized for designing first principles-based molecular models for the simulation of gas sorption in these frameworks. The classical potentials developed herein are named PHAST --- Potentials with High Accuracy, Speed, and Transferability, and thus are designed via a "bottom-up" approach. Specifically, models for N2 and CH4 are constructed and presented. Extensive verification and validation leads to insights and range of applicability. Through this experience, the PHAST models are improved upon further to be more applicable in heterogeneous environments. Given this, the models are applied to reproducing high level ab initio energies for gas sorption trajectories of helium atoms in a variety of rare-gas clusters, the geometries of which being representative of sorption-like environments commonly encountered in a porous nanomaterial. This work seeks to push forward the state of classical and first principles materials modeling. Additionally, the characterization of a new type of tunable radical metal---carbene is presented. Here, a cobalt(II)---porphyrin complex, [Co(Por)], was investigated to understand its role as an effective catalyst in stereoselective cyclopropanation of a diazoacetate reagent. Density functional theory along with natural bond order analysis and charge decomposition analysis gave insight into the electronics of the catalytic intermediate. The bonding pattern unveiled a new class of radical metal---carbene complex, with a doublet cobalt into which a triplet carbene

  17. Changes in chemical composition and oxidative potential of urban PM(2.5) between 2010 and 2013 in Hungary.

    PubMed

    Szigeti, Tamás; Óvári, Mihály; Dunster, Christina; Kelly, Frank J; Lucarelli, Franco; Záray, Gyula

    2015-06-15

    A comprehensive chemical characterization and oxidative potential (OP) assessment of PM2.5 was carried out at an urban site of Budapest between June 2010 and May 2013 to investigate the seasonal variability of particulate phase air pollutants and their oxidative activity. Chemical analyses included the determination of the concentration of trace elements, major water-soluble inorganic ions and carbonaceous fractions (total carbon, water-soluble organic carbon, organic carbon, elemental carbon). The OP of PM2.5 was assessed by antioxidant depletion using a synthetic respiratory tract lining fluid containing ascorbate, reduced glutathione and urate. The mean PM2.5 mass concentration (21.0 μg m(-3)) was just below the 25 μg m(-3) annual mean PM2.5 limit value set by the European Commission and showed a seasonal pattern with higher levels during winter. On average, 84% of the gravimetric mass could be reconstructed by the chemical measurements. Organic matter and secondary inorganic ions were the most dominant PM2.5 constituents contributing 40 and 29% of its mass, respectively. Changes in the yearly concentrations were not identified for the investigated compounds between 2010 and 2013. Temporal differences in both ascorbate and glutathione oxidation could be observed during the 3-year long sampling period; however, no clear seasonal trend was apparent. OP metrics were associated mainly with traffic-related trace elements; however, other PM sources (i.e., long-range transport, secondary aerosol formation) could also contribute to particulate OP in Budapest. The weak correlation between OP metrics and PM2.5 mass concentration suggests the possibility of using OP as an additional metric in epidemiology.

  18. Comparative tests of isospin-symmetry-breaking corrections to superallowed 0{sup +}{yields}0{sup +} nuclear {beta} decay

    SciTech Connect

    Towner, I. S.; Hardy, J. C.

    2010-12-15

    We present a test with which to evaluate the calculated isospin-symmetry-breaking corrections to superallowed 0{sup +}{yields}0{sup +} nuclear {beta} decay. The test is based on the corrected experimental Ft values being required to satisfy conservation of the vector current (CVC). When applied to six sets of published calculations, the test demonstrates quantitatively that only one set, the one based on the shell model with Saxon-Woods radial wave functions, provides satisfactory agreement with CVC. This test can easily be applied to any sets of calculated correction terms that are produced in future.

  19. Isospin Effects in Heavy-Ion Collisions: Some Results From CHIMERA Experiments At LNS And Perspectives With Radioactive Beams

    SciTech Connect

    Cardella, G.; De Filippo, E.; Pagano, A.; Papa, M.; Pirrone, S.; Verde, G.; Amorini, F.; Cavallaro, S.; Lombardo, I.; Porto, F.; Rizzo, F.; Russotto, P.; Anzalone, A.; Maiolino, C.; Arena, N.; Geraci, E.; Grassi, L.; Lo Nigro, S.; Politi, G.; Auditore, L.

    2009-05-04

    CHIMERA is a 4{pi} multidetector for charged particles available at Laboratori Nazionali del Sud (INFN-LNS). A new method to measure the time scale of the emission of nuclear fragments is described, together with some applications in the field of the isospin dynamics of heavy-ion collisions. Competition between fusion-like and binary reactions near the energy threshold for nuclear multifragmentation is discussed. Opportunities are pointed out to use the detector at low and intermediate energies using the kinematical-coincidence method.

  20. Isospin symmetry breaking and large-scale shell-model calculations with the Sakurai-Sugiura method

    NASA Astrophysics Data System (ADS)

    Mizusaki, Takahiro; Kaneko, Kazunari; Sun, Yang; Tazaki, Shigeru

    2015-05-01

    Recently isospin symmetry breaking for mass 60-70 region has been investigated based on large-scale shell-model calculations in terms of mirror energy differences (MED), Coulomb energy differences (CED) and triplet energy differences (TED). Behind these investigations, we have encountered a subtle problem in numerical calculations for odd-odd N = Z nuclei with large-scale shell-model calculations. Here we focus on how to solve this subtle problem by the Sakurai-Sugiura (SS) method, which has been recently proposed as a new diagonalization method and has been successfully applied to nuclear shell-model calculations.

  1. Molecular Mechanism Underlying Pathogenesis of Lewisite-Induced Cutaneous Blistering and Inflammation: Chemical Chaperones as Potential Novel Antidotes.

    PubMed

    Li, Changzhao; Srivastava, Ritesh K; Weng, Zhiping; Croutch, Claire R; Agarwal, Anupam; Elmets, Craig A; Afaq, Farrukh; Athar, Mohammad

    2016-10-01

    Lewisite is a potent arsenic-based chemical warfare agent known to induce painful cutaneous inflammation and blistering. Only a few modestly effective antidotes have so far been described in the literature. However, the discovery of effective antidotes for lewisite was hampered by the paucity of the exact molecular mechanism underlying its cutaneous pathogenesis. We investigated the molecular mechanism underlying lewisite-induced cutaneous blistering and inflammation and describe its novel antidotes. On the basis of our initial screening, we used a highly sensitive murine model that recapitulates the known human pathogenesis of arsenicals-induced cutaneous inflammation and blistering. Topically administered lewisite induced potent acute inflammation and microvesication in the skin of Ptch1(+/-)/SKH-1 mice. Even at a very low dose, lewisite up-regulates unfolded protein response signaling, inflammatory response, and apoptosis. These cutaneous lesions were associated with production of reactive oxygen species and extensive apoptosis of the epidermal keratinocytes. We confirmed that activation of reactive oxygen species-dependent unfolded protein response signaling is the underlying molecular mechanism of skin damage. Similar alterations were noticed in lewisite-treated cultured human skin keratinocytes. We discovered that chemical chaperone 4-phenyl butyric acid and antioxidant N-acetylcysteine, which significantly attenuate lewisite-mediated skin injury, can serve as potent antidotes. These data reveal a novel molecular mechanism underlying the cutaneous pathogenesis of lewisite-induced lesions. We also identified novel potential therapeutic targets for lewisite-mediated cutaneous injury.

  2. Potential interstellar noble gas molecules: ArOH+ and NeOH+ rovibrational analysis from quantum chemical quartic force fields

    NASA Astrophysics Data System (ADS)

    Theis, Riley A.; Fortenberry, Ryan C.

    2016-03-01

    The discovery of ArH+ in the interstellar medium has shown that noble gas chemistry may be of more chemical significance than previously believed. The present work extends the known chemistry of small noble gas molecules to NeOH+ and ArOH+. Besides their respective neonium and argonium diatomic cation cousins, these hydroxyl cation molecules are the most stable small noble gas molecules analyzed of late. ArOH+ is once again more stable than the neon cation, but both are well-behaved enough for a complete quartic force field analysis of their rovibrational properties. The Ar-O bond in ArOH+ , for instance, is roughly three-quarters of the strength of the Ar-H bond in ArH+ highlighting the rigidity of this system. The rotational constants, geometries, and vibrational frequencies for both molecules and their various isotopologues are computed from ab initio quantum chemical theory at high-level, and it is shown that these cations may form in regions where peroxy or weakly-bound alcohols may be present. The resulting data should be of significant assistance for the laboratory or observational analysis of these potential interstellar molecules.

  3. Acute toxicity of Daphnia pulex to six classes of chemical compounds potentially hazardous to Great Lakes aquatic biota

    USGS Publications Warehouse

    Smith, Stephen B.; Savino, Jacqueline F.; Blouin, Marc A.

    1988-01-01

    Of the six classes of chemicals potentially hazardous to Great Lakes aquatic biota, derivatives of polyaromatic hydrocarbons (PAHs) were the most acutely toxic (48-h EC 50) to Daphnia pulex. The other classes, listed in order of decreasing toxicity were alkyl halides, nitrogen-containing compounds, cyclic alkanes, heterocyclic nitrogen compounds, silicon-containing compounds. O f the 41 compounds representing the six chemical classes, 6 were extremely toxic (> 0.01 - 0.1 mg/L), 11 highly toxic (> 01. - 1.0 mg/L), 20 moderately toxic (> 1.0 - 10.0 mg/L), and 4 slightly toxic (>10 - 100 mg/L). The reference compound, p, p'DDT, was super toxic (< 0.01 mg/L). Based on toxicity and relative abundance (hazard ranking) of the 21 compounds that were detected in tissue of Great Lakes fishes, the classes of compounds that present the greatest threat to Great Lakes aquatic biota are PAH derivatives, alkyl halides, and cyclic aklanes.

  4. Potential for chemical transport beneath a storm-runoff recharge (retention) basin for an industrial catchment in Fresno, California

    USGS Publications Warehouse

    Schroeder, R.A.

    1995-01-01

    A wide variety of chemicals from urban runoff were found at elevated concentrations in sediment that accumulated in a storm-runoff recharge basin in an industrial part of the city of Fresno. The chemicals include as many as 20 inorganic elements and about the same number of organic compounds, primarily organochlorine pesticides and polycyclic aromatic hydrocarbons. Most of these contaminants were found to be sorbed to the upper 4 centimeters of sediment, which also is the maximum depth to which atmospheric lead-210 penetrated. None of the contaminants were detected above background concentrations in the sediment at depths greater than 16 centimeters. In shallow sediment, zinc is the inorganic element that showed the greatest enrichment; its concentration was 38 times higher in surface sediment (0-1 centimeter) than in deeper strata (below 16 centi- meters). Organic carbon enrichment in the surface sediment was nearly 1,000 times. Although batch- elutriation experiments demonstrated the potential for leaching of contaminants attached to sediments, a sharp decrease in concentrations with increasing sediment depth, and the extremely low level of contaminants in two monitor wells adjacent to the basin, confirmed the absence of contaminant transport to the water table. Continued long-term protection for ground water is afforded by an approximately 8-meter-thick unsaturated zone beneath the basin. On the basis of its hundredfold-higher concentration in the recharge pond then in ground water, zinc is indicated as the most sensitive surrogate for monitoring possible ground-water degradation by inorganic cations.

  5. Physical properties, chemical composition, and cloud forming potential of particulate emissions from a marine diesel engine at various load conditions.

    PubMed

    Petzold, A; Weingartner, E; Hasselbach, J; Lauer, P; Kurok, C; Fleischer, F

    2010-05-15

    Particulate matter (PM) emissions from one serial 4-stroke medium-speed marine diesel engine were measured for load conditions from 10% to 110% in test rig studies using heavy fuel oil (HFO). Testing the engine across its entire load range permitted the scaling of exhaust PM properties with load. Emission factors for particle number, particle mass, and chemical compounds were determined. The potential of particles to form cloud droplets (cloud condensation nuclei, CCN) was calculated from chemical composition and particle size. Number emission factors are (3.43 +/- 1.26) x 10(16) (kg fuel)(-1) at 85-110% load and (1.06 +/- 0.10) x 10(16) (kg fuel)(-1) at 10% load. CCN emission factors of 1-6 x 10(14) (kg fuel)(-1) are at the lower bound of data reported in the literature. From combined thermal and optical methods, black carbon (BC) emission factors of 40-60 mg/(kg fuel) were determined for 85-100% load and 370 mg/(kg fuel) for 10% load. The engine load dependence of the conversion efficiency for fuel sulfur into sulfate of (1.08 +/- 0.15)% at engine idle to (3.85 +/- 0.41)% at cruise may serve as input to global emission calculations for various load conditions.

  6. Chemical Structure, Property and Potential Applications of Biosurfactants Produced by Bacillus subtilis in Petroleum Recovery and Spill Mitigation

    PubMed Central

    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

  7. Activation of the germ-cell potential of human bone marrow-derived cells by a chemical carcinogen.

    PubMed

    Liu, Chunfang; Ma, Zhan; Xu, Songtao; Hou, Jun; Hu, Yao; Yu, Yinglu; Liu, Ruilai; Chen, Zhihong; Lu, Yuan

    2014-07-07

    Embryonic/germ cell traits are common in malignant tumors and are thought to be involved in malignant tumor behaviors. The reasons why tumors show strong embryonic/germline traits (displaced germ cells or gametogenic programming reactivation) are controversial. Here, we show that a chemical carcinogen, 3-methyl-cholanthrene (3-MCA), can trigger the germ-cell potential of human bone marrow-derived cells (hBMDCs). 3-MCA promoted the generation of germ cell-like cells from induced hBMDCs that had undergone malignant transformation, whereas similar results were not observed in the parallel hBMDC culture at the same time point. The malignant transformed hBMDCs spontaneously and more efficiently generated into germ cell-like cells even at the single-cell level. The germ cell-like cells from induced hBMDCs were similar to natural germ cells in many aspects, including morphology, gene expression, proliferation, migration, further development, and teratocarcinoma formation. Therefore, our results demonstrate that a chemical carcinogen can reactivate the germline phenotypes of human somatic tissue-derived cells, which might provide a novel idea to tumor biology and therapy.

  8. Chemical potential for the interacting classical gas and the ideal quantum gas obeying a generalized exclusion principle

    NASA Astrophysics Data System (ADS)

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

    2012-05-01

    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.

  9. The anti-nociceptive potential of tilmicosin against chemical-induced but not thermal-induced pain in mice.

    PubMed

    El-Mahmoudy, A; Gheith, I

    2016-03-01

    The aim of the present study was to assess the analgesic activity of the macrolide antibiotic tilmicosin at dose levels of 20 and 40 mg/kg of body weight, subcutaneously, against chemical- and thermal-induced acute pains, using acetic acid-induced writhing, formalin-induced pain, hot-plate, and tail-flick models in mice. Tilmicosin showed a dose-dependent significant decrease in the number of writhes in the acetic acid-induced writhing test and significant decrease in hind paw-licking time in the late phase of the formalin test. However, it did not cause any significant changes in the reaction times to heat stimuli in the hot-plate and tail-flick models. In chemically-induced pains, both dose levels of tilmicosin showed significant effects compared to those of the corresponding standard peripheral analgesic, acetylsalicylic acid (200 mg/kg of body weight, subcutaneously) being 26.37±2.88 and 43.64±3.85% vs. 73.35±1.44% in acetic acid test; and 19.23±3.85 and 44.90±1.80% vs. 73.63±2.39% in the late phase of formalin test, respectively. These results may indicate that tilmicosin possesses a significant peripheral but not central analgesic potential that may be beneficial in symptomatic relief of pain when it is used in therapy, in addition to its well-established antibacterial effect.

  10. Changes in the Chemical Barrier Composition of Tears in Alzheimer’s Disease Reveal Potential Tear Diagnostic Biomarkers

    PubMed Central

    Kalló, Gergő; Emri, Miklós; Varga, Zsófia; Ujhelyi, Bernadett; Tőzsér, József

    2016-01-01

    Alzheimer’s disease (AD) is one of the most common neurodegenerative diseases, with increasing prevalence affecting millions of people worldwide. Currently, only autopsy is able to confirm the diagnosis with a 100% certainty, therefore, biomarkers from body fluids obtained by non-invasive means provide an attractive alternative for the diagnosis of Alzheimer`s disease. Global changes of the protein profile were examined by quantitative proteomics; firstly, electrophoresis and LC-MS/MS were used, thereafter, SRM-based targeted proteomics method was developed and applied to examine quantitative changes of tear proteins. Alterations in the tear flow rate, total tear protein concentration and composition of the chemical barrier specific to AD were demonstrated, and the combination of lipocalin-1, dermcidin, lysozyme-C and lacritin was shown to be a potential biomarker, with an 81% sensitivity and 77% specificity. PMID:27327445

  11. Pore-scale modeling of vapor transport in partially saturated capillary tube with variable area using chemical potential

    NASA Astrophysics Data System (ADS)

    Addassi, Mouadh; Schreyer, Lynn; Johannesson, Björn; Lin, Hai

    2016-09-01

    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 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 of the Fick-Jacobs equation. We thus conclude that for a single, axisymmetric pore, the enhancement factor depends upon relative humidity boundary conditions at the liquid bridge interfaces, distance between liquid bridges, and bridge lengths.

  12. Simulated Screens of DNA Encoded Libraries: The Potential Influence of Chemical Synthesis Fidelity on Interpretation of Structure-Activity Relationships.

    PubMed

    Satz, Alexander L

    2016-07-11

    Simulated screening of DNA encoded libraries indicates that the presence of truncated byproducts complicates the relationship between library member enrichment and equilibrium association constant (these truncates result from incomplete chemical reactions during library synthesis). Further, simulations indicate that some patterns observed in reported experimental data may result from the presence of truncated byproducts in the library mixture and not structure-activity relationships. Potential experimental methods of minimizing the presence of truncates are assessed via simulation; the relationship between enrichment and equilibrium association constant for libraries of differing purities is investigated. Data aggregation techniques are demonstrated that allow for more accurate analysis of screening results, in particular when the screened library contains significant quantities of truncates.

  13. Too many chemicals, too little time: Rapid in silico methods to characterize and predict ADME properties for chemical toxicity and exposure potential

    EPA Science Inventory

    Evaluating proposed alternative chemical structures to support the design of safer chemicals and products is an important component of EPA's Green Chemistry and Design for the Environment (DfE) Programs. As such, science-based alternatives assessment is essential to support EPA's...

  14. Linking hydrologic, physical and chemical habitat environments for the potential assessment of fish community rehabilitation in a developing city

    NASA Astrophysics Data System (ADS)

    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

  15. The dipion mass spectrum in e+e- annihilation and tau decay: Isospin symmetry breaking effects from the (rho, omega, phi) mixing

    SciTech Connect

    Benayoun, M.; David, P.; Del Buono, L.; Leitner, O.; O'Connell, H.B.; /Fermilab

    2008-01-01

    A way to explain the puzzling difference between the pion form factor as measured in e{sup +}e{sup -} annihilations and in {tau} decays is discussed. We show that isospin symmetry breaking, beside the already identified effects, produces also a full mixing between the {rho}{sup 0}, {omega} and {phi} mesons which generates an isospin 0 component inside the {rho}{sup 0} meson. This effect, not accounted for in current treatments of the problem, seems able to account for the apparent mismatch between e{sup +}e{sup -} and {tau} data below the {phi} mass.

  16. Assessment of potential biomarkers, metallothionein and vitellogenin mRNA expressions in various chemically exposed benthic Chironomus riparius larvae

    NASA Astrophysics Data System (ADS)

    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.

  17. Automated fit of high-dimensional potential energy surfaces using cluster analysis and interpolation over descriptors of chemical environment.

    PubMed

    Fournier, René; Orel, Slava

    2013-12-21

    We present a method for fitting high-dimensional potential energy surfaces that is almost fully automated, can be applied to systems with various chemical compositions, and involves no particular choice of function form. We tested it on four systems: Ag20, Sn6Pb6, Si10, and Li8. The cost for energy evaluation is smaller than the cost of a density functional theory (DFT) energy evaluation by a factor of 1500 for Li8, and 60,000 for Ag20. We achieved intermediate accuracy (errors of 0.4 to 0.8 eV on atomization energies, or, 1% to 3% on cohesive energies) with rather small datasets (between 240 and 1400 configurations). We demonstrate that this accuracy is sufficient to correctly screen the configurations with lowest DFT energy, making this function potentially very useful in a hybrid global optimization strategy. We show that, as expected, the accuracy of the function improves with an increase in the size of the fitting dataset.

  18. Automated fit of high-dimensional potential energy surfaces using cluster analysis and interpolation over descriptors of chemical environment

    SciTech Connect

    Fournier, René Orel, Slava

    2013-12-21

    We present a method for fitting high-dimensional potential energy surfaces that is almost fully automated, can be applied to systems with various chemical compositions, and involves no particular choice of function form. We tested it on four systems: Ag{sub 20}, Sn{sub 6}Pb{sub 6}, Si{sub 10}, and Li{sub 8}. The cost for energy evaluation is smaller than the cost of a density functional theory (DFT) energy evaluation by a factor of 1500 for Li{sub 8}, and 60 000 for Ag{sub 20}. We achieved intermediate accuracy (errors of 0.4 to 0.8 eV on atomization energies, or, 1% to 3% on cohesive energies) with rather small datasets (between 240 and 1400 configurations). We demonstrate that this accuracy is sufficient to correctly screen the configurations with lowest DFT energy, making this function potentially very useful in a hybrid global optimization strategy. We show that, as expected, the accuracy of the function improves with an increase in the size of the fitting dataset.

  19. Aerobic biodegradation potential of endocrine disrupting chemicals in surface-water sediment at Rocky Mountains National Park, USA

    USGS Publications Warehouse

    Bradley, Paul M.; Battaglin, William A.; Iwanowicz, Luke R.; Clark, Jimmy M.; Journey, Celeste

    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.

  20. Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model.

    PubMed

    Sellers, Michael S; Lísal, Martin; Brennan, John K

    2016-03-21

    We present an extension of various free-energy methodologies to determine the chemical potential of the solid and liquid phases of a fully-flexible molecule using classical simulation. The methods are applied to the Smith-Bharadwaj atomistic potential representation of cyclotrimethylene trinitramine (RDX), a well-studied energetic material, to accurately determine the solid and liquid phase Gibbs free energies, and the melting point (Tm). We outline an efficient technique to find the absolute chemical potential and melting point of a fully-flexible molecule using one set of simulations to compute the solid absolute chemical potential and one set of simulations to compute the solid-liquid free energy difference. With this combination, only a handful of simulations are needed, whereby the absolute quantities of the chemical potentials are obtained, for use in other property calculations, such as the characterization of crystal polymorphs or the determination of the entropy. Using the LAMMPS molecular simulator, the Frenkel and Ladd and pseudo-supercritical path techniques are adapted to generate 3rd order fits of the solid and liquid chemical potentials. Results yield the thermodynamic melting point Tm = 488.75 K at 1.0 atm. We also validate these calculations and compare this melting point to one obtained from a typical superheated simulation technique.