Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model

PubMed Central

Bauer, Brad A.; Patel, Sandeep

2009-01-01

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of Tc=623 K, ρc=0.351 g∕cm3, and Pc=250.9 atm, which are in good agreement with experimental values of Tc=647.1 K, ρc=0.322 g∕cm3, and Pc=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (Tc=631 K and ρc=0.308 g∕cm3). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300–450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended. PMID:19725623

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

PubMed

Bauer, Brad A; Patel, Sandeep

2009-08-28

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of T(c)=623 K, rho(c)=0.351 g/cm(3), and P(c)=250.9 atm, which are in good agreement with experimental values of T(c)=647.1 K, rho(c)=0.322 g/cm(3), and P(c)=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (T(c)=631 K and rho(c)=0.308 g/cm(3)). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300-450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended.

Progress in Developing a New Field-theoretical Crossover Equation-of-State

NASA Technical Reports Server (NTRS)

Rudnick, Joseph; Barmatz, M.; Zhong, Fang

2003-01-01

A new field-theoretical crossover equation-of-state model is being developed. This model of a liquid-gas critical point provides a bridge between the asymptotic equation-of-state behavior close to the transition, obtained by the Guida and Zinn-Justin parametric model [J. Phys. A: Math. Gen. 31, 8103 (1998)], and the expected mean field behavior farther away. The crossover is based on the beta function for the renormalized fourth-order coupling constant and incorporates the correct crossover exponents and critical amplitude ratios in both regimes. A crossover model is now being developed that is consistent with predictions along the critical isochore and along the coexistence curve of the minimal subtraction renormalization approach developed by Dohm and co-workers and recently applied to the O(1) universality class [Phys. Rev. E, 67, 021106 (2003)]. Experimental measurements of the heat capacity at constant volume, isothermal susceptibility, and coexistence curve near the He-3 critical point are being compared to the predictions of this model. The results of these comparisons will be presented.

Gauge Field Localization on Deformed Branes

NASA Astrophysics Data System (ADS)

Tofighi, A.; Moazzen, M.; Farokhtabar, A.

2016-02-01

In this paper, we utilise the Chumbes-Holf da Silva-Hott (CHH) mechanism to investigate the issue of gauge field localization on a deformed brane constructed with one scalar field, which can be coupled to gravity minimally or non-minimally. The study of deformed defects is important because they contain internal structures which may have implications in braneworld models. With the CHH mechanism, we find that the massless zero mode of gauge field, in the case of minimal or non-minimal coupling is localized on the brane. Moreover, in the case of non-minimal coupling, it is shown that, when the non-minimal coupling constant is larger than its critical value, then the zero mode is localized on each sub brane.

Observation of unusual critical region behavior in the magnetic susceptibility of EuSe

NASA Astrophysics Data System (ADS)

Bykovetz, N.; Klein, J.; Lin, C. L.

2018-05-01

The Europium Chalcogenides (EuCh: EuO, EuS, EuSe, and EuTe) have been regarded as model examples of simple, cubic, Heisenberg exchange coupled magnetic systems, with a ferromagnetic nearest-neighbor exchange constant J1 and an antiferromagnetic next-nearest-neighbor constant J2. Unlike the other EuCh, EuSe exhibits a range of complex magnetic behaviors, the latter being attributed to EuSe being near the point where J2=-J1, where its magnetism appears to consist of nearly de-coupled 2D ferromagnetic sheets. Analysis of precision SQUID measurements of the magnetic susceptibility χ in EuSe showed that in the region from ˜Tc to ˜2Tc, a fit of the data to the critical equation χ = χ2Tc(T/Tc-1)-γ gives γ=2.0, an exponent not predicted by any current theory. Additionally, this fit predicts that Tc should be ˜0K. We tentatively interpret this by saying that in the paramagnetic region the system "thinks" EuSe should not order above T=0. Tc=0K is predicted by the Mermin-Wagner theorem (MW) for Heisenberg-coupled 2D magnetic systems, and we can show that when J2=-J1, MW can also be applied to the J1, J2 exchange model of the EuCh to give a rigorous Tc=0 prediction. Under 10 kbar applied pressure EuSe exhibits a different γ and fitted Tc. An additional, and rather strange, critical-region effect was discovered. The EuSe sample was found to exhibit a relaxation effect in a small range of temperatures, just above and just below the actual Tc of 4.7K, with time constants of up to 5 minutes. We cannot yet fully explain this observed macroscopic effect.

Critical temperature of the Ising ferromagnet on the fcc, hcp, and dhcp lattices

NASA Astrophysics Data System (ADS)

Yu, Unjong

2015-02-01

By an extensive Monte-Carlo calculation together with the finite-size-scaling and the multiple histogram method, the critical coupling constant (Kc = J /kBTc) of the Ising ferromagnet on the fcc, hcp, and double hcp (dhcp) lattices were obtained with unprecedented precision: Kcfcc= 0.1020707(2) , Kchcp= 0.1020702(1) , and Kcdhcp= 0.1020706(2) . The critical temperature Tc of the hcp lattice is found to be higher than those of the fcc and the dhcp lattice. The dhcp lattice seems to have higher Tc than the fcc lattice, but the difference is within error bars.

Many-body effects and ultraviolet renormalization in three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Throckmorton, Robert; Hofmann, Johannes; Barnes, Edwin

We develop a theory for electron-electron interaction-induced many-body effects in three dimensional (3D) Weyl or Dirac semimetals, including interaction corrections to the polarizability, electron self-energy, and vertex function, up to second order in the effective fine structure constant of the Dirac material. These results are used to derive the higher-order ultraviolet renormalization of the Fermi velocity, effective coupling, and quasiparticle residue, revealing that the corrections to the renormalization group (RG) flows of both the velocity and coupling counteract the leading-order tendencies of velocity enhancement and coupling suppression at low energies. This in turn leads to the emergence of a critical coupling above which the interaction strength grows with decreasing energy scale. In addition, we identify a range of coupling strengths below the critical point in which the Fermi velocity varies non-monotonically as the low-energy, non-interacting fixed point is approached. Furthermore, we find that while the higher-order correction to the flow of the coupling is generally small compared to the leading order, the corresponding correction to the velocity flow carries an additional factor of the Dirac cone flavor number relative to the leading-order result. Supported by LPS-MPO-CMTC.

Dynamical analysis for a scalar-tensor model with kinetic and nonminimal couplings

NASA Astrophysics Data System (ADS)

Granda, L. N.; Jimenez, D. F.

We study the autonomous system for a scalar-tensor model of dark energy with nonminimal coupling to curvature and nonminimal kinetic coupling to the Einstein tensor. The critical points describe important stable asymptotic scenarios including quintessence, phantom and de Sitter attractor solutions. Two functional forms for the coupling functions and the scalar potential were considered: power-law and exponential functions of the scalar field. For power-law couplings, the restrictions on stable quintessence and phantom solutions lead to asymptotic freedom regime for the gravitational interaction. For the exponential functions, the stable quintessence, phantom or de Sitter solutions allow asymptotic behaviors where the effective Newtonian coupling can reach either the asymptotic freedom regime or constant value. The phantom solutions could be realized without appealing to ghost degrees of freedom. Transient inflationary and radiation dominated phases can also be described.

The GMO Sumrule and the πNN Coupling Constant

NASA Astrophysics Data System (ADS)

Ericson, T. E. O.; Loiseau, B.; Thomas, A. W.

The isovector GMO sumrule for forward πN scattering is critically evaluated using the precise π-p and π-d scattering lengths obtained recently from pionic atom measurements. The charged πNN coupling constant is then deduced with careful analysis of systematic and statistical sources of uncertainties. This determination gives directly from data gc2(GMO)/4π = 14.17±0.09 (statistic) ±0.17 (systematic) or fc2/ 4π=0.078(11). This value is half-way between that of indirect methods (phase-shift analyses) and the direct evaluation from from backward np differential scattering cross sections (extrapolation to pion pole). From the π-p and π-d scattering lengths our analysis leads also to accurate values for (1/2)(aπ-p+aπ-n) and (1/2) (aπ-p-aπ-n).

Extremal black holes, Stueckelberg scalars and phase transitions

NASA Astrophysics Data System (ADS)

Marrani, Alessio; Miskovic, Olivera; Leon, Paula Quezada

2018-02-01

We calculate the entropy of a static extremal black hole in 4D gravity, non-linearly coupled to a massive Stueckelberg scalar. We find that the scalar field does not allow the black hole to be magnetically charged. We also show that the system can exhibit a phase transition due to electric charge variations. For spherical and hyperbolic horizons, the critical point exists only in presence of a cosmological constant, and if the scalar is massive and non-linearly coupled to electromagnetic field. On one side of the critical point, two extremal solutions coexist: Reissner-Nordström (A)dS black hole and the charged hairy (A)dS black hole, while on the other side of the critical point the black hole does not have hair. A near-critical analysis reveals that the hairy black hole has larger entropy, thus giving rise to a zero temperature phase transition. This is characterized by a discontinuous second derivative of the entropy with respect to the electric charge at the critical point. The results obtained here are analytical and based on the entropy function formalism and the second law of thermodynamics.

Numerical integration of KPZ equation with restrictions

NASA Astrophysics Data System (ADS)

Torres, M. F.; Buceta, R. C.

2018-03-01

In this paper, we introduce a novel integration method of Kardar–Parisi–Zhang (KPZ) equation. It is known that if during the discrete integration of the KPZ equation the nearest-neighbor height-difference exceeds a critical value, instabilities appear and the integration diverges. One way to avoid these instabilities is to replace the KPZ nonlinear-term by a function of the same term that depends on a single adjustable parameter which is able to control pillars or grooves growing on the interface. Here, we propose a different integration method which consists of directly limiting the value taken by the KPZ nonlinearity, thereby imposing a restriction rule that is applied in each integration time-step, as if it were the growth rule of a restricted discrete model, e.g. restricted-solid-on-solid (RSOS). Taking the discrete KPZ equation with restrictions to its dimensionless version, the integration depends on three parameters: the coupling constant g, the inverse of the time-step k, and the restriction constant ε which is chosen to eliminate divergences while keeping all the properties of the continuous KPZ equation. We study in detail the conditions in the parameters’ space that avoid divergences in the 1-dimensional integration and reproduce the scaling properties of the continuous KPZ with a particular parameter set. We apply the tested methodology to the d-dimensional case (d = 3, 4 ) with the purpose of obtaining the growth exponent β, by establishing the conditions of the coupling constant g under which we recover known values reached by other authors, particularly for the RSOS model. This method allows us to infer that d  =  4 is not the critical dimension of the KPZ universality class, where the strong-coupling phase disappears.

Thermal behavior of Charmonium in the vector channel from QCD sum rules

NASA Astrophysics Data System (ADS)

Dominguez, C. A.; Loewe, M.; Rojas, J. C.; Zhang, Y.

2010-11-01

The thermal evolution of the hadronic parameters of charmonium in the vector channel, i.e. the J/Ψ resonance mass, coupling (leptonic decay constant), total width, and continuum threshold are analyzed in the framework of thermal Hilbert moment QCD sum rules. The continuum threshold s0 has the same behavior as in all other hadronic channels, i.e. it decreases with increasing temperature until the PQCD threshold s0 = 4mQ2 is reached at T≃1.22Tc (mQ is the charm quark mass). The other hadronic parameters behave in a very different way from those of light-light and heavy-light quark systems. The J/Ψ mass is essentially constant in a wide range of temperatures, while the total width grows with temperature up to T≃1.04Tc beyond which it decreases sharply with increasing T. The resonance coupling is also initially constant beginning to increase monotonically around T≃Tc. This behavior of the total width and of the leptonic decay constant is a strong indication that the J/Ψ resonance might survive beyond the critical temperature for deconfinement, in agreement with some recent lattice QCD results.

Critical behavior and phase transition of dilaton black holes with nonlinear electrodynamics

NASA Astrophysics Data System (ADS)

Dayyani, Z.; Sheykhi, A.; Dehghani, M. H.; Hajkhalili, S.

2018-02-01

In this paper, we take into account the dilaton black hole solutions of Einstein gravity in the presence of logarithmic and exponential forms of nonlinear electrodynamics. First of all, we consider the cosmological constant and nonlinear parameter as thermodynamic quantities which can vary. We obtain thermodynamic quantities of the system such as pressure, temperature and Gibbs free energy in an extended phase space. We complete the analogy of the nonlinear dilaton black holes with the Van der Waals liquid-gas system. We work in the canonical ensemble and hence we treat the charge of the black hole as an external fixed parameter. Moreover, we calculate the critical values of temperature, volume and pressure and show that they depend on the dilaton coupling constant as well as on the nonlinear parameter. We also investigate the critical exponents and find that they are universal and independent of the dilaton and nonlinear parameters, which is an expected result. Finally, we explore the phase transition of nonlinear dilaton black holes by studying the Gibbs free energy of the system. We find that in the case of T>T_c, we have no phase transition. When T=T_c, the system admits a second-order phase transition, while for T=T_f

High-pressure study of layered nitride superconductors

NASA Astrophysics Data System (ADS)

Taguchi, Y.; Hisakabe, M.; Ohishi, Y.; Yamanaka, S.; Iwasa, Y.

2004-09-01

Pressure dependence of critical temperature, lattice constant, and phonon frequency has been investigated for layered nitride superconductors, ZrNCl0.7 and Li0.5(THF)yHfNCl . The analysis of the data in terms of MacMillan’s theory indicated that the relevant phonon frequencies are low ( ≈50 and 100cm-1 , respectively), and that the electron-phonon coupling constant λ is larger than 3 in both compounds in sharp contrast with previous experimental and theoretical results. This result may suggest a possibility that other bosonic excitation than phonon additionally contributes to the pairing interaction in these materials.

Substitution and protonation effects on spin-spin coupling constants in prototypical aromatic rings: C6H6, C5H5N and C5H5P.

PubMed

Del Bene, Janet E; Elguero, José

2006-08-01

Ab initio equation-of-motion coupled cluster calculations have been carried out to evaluate one-, two-, and three-bond 13C-13C, 15N-13C, 31P-13C coupling constants in benzene, pyridine, pyridinium, phosphinine, and phosphininium. The introduction of N or P heteroatoms into the aromatic ring not only changes the magnitudes of the corresponding X-C coupling constants (J, for X = C, N, or P) but also the signs and magnitudes of corresponding reduced coupling constants (K). Protonation of the heteroatoms also produces dramatic changes in coupling constants and, by removing the lone pair of electrons from the sigma-electron framework, leads to the same signs for corresponding reduced coupling constants for benzene, pyridinium, and phosphininium. C-C coupling constants are rather insensitive to the presence of the heteroatoms and protonation. All terms that contribute to the total coupling constant (except for the diamagnetic spin-orbit (DSO) term) must be computed if good agreement with experimental data is to be obtained. Copyright 2006 John Wiley & Sons, Ltd.

Superconductivity induced by flexural modes in non-σh-symmetric Dirac-like two-dimensional materials: A theoretical study for silicene and germanene

NASA Astrophysics Data System (ADS)

Fischetti, Massimo V.; Polley, Arup

2018-04-01

In two-dimensional crystals that lack symmetry under reflections on the horizontal plane of the lattice (non-σh-symmetric), electrons can couple to flexural modes (ZA phonons) at first order. We show that in materials of this type that also exhibit a Dirac-like electron dispersion, the strong coupling can result in electron pairing mediated by these phonons, as long as the flexural modes are not damped or suppressed by additional interactions with a supporting substrate or gate insulator. We consider several models: The weak-coupling limit, which is applicable only in the case of gapped and parabolic materials, like stanene and HfSe2, thanks to the weak coupling; the full gap-equation, solved using the constant-gap approximation and considering statically screened interactions; its extensions to energy-dependent gap and to dynamic screening. We argue that in the case of silicene and germanene superconductivity mediated by this process can exhibit a critical temperature of a few degrees K, or even a few tens of degrees K when accounting for the effect of a high-dielectric-constant environment. We conclude that the electron/flexural-modes coupling should be included in studies of possible superconductivity in non-σh-symmetric two-dimensional crystals, even if alternative forms of coupling are considered.

Asymptotic safety of higher derivative quantum gravity non-minimally coupled with a matter system

NASA Astrophysics Data System (ADS)

Hamada, Yuta; Yamada, Masatoshi

2017-08-01

We study asymptotic safety of models of the higher derivative quantum gravity with and without matter. The beta functions are derived by utilizing the functional renormalization group, and non-trivial fixed points are found. It turns out that all couplings in gravity sector, namely the cosmological constant, the Newton constant, and the R 2 and R μν 2 coupling constants, are relevant in case of higher derivative pure gravity. For the Higgs-Yukawa model non-minimal coupled with higher derivative gravity, we find a stable fixed point at which the scalar-quartic and the Yukawa coupling constants become relevant. The relevant Yukawa coupling is crucial to realize the finite value of the Yukawa coupling constants in the standard model.

Vector boson star solutions with a quartic order self-interaction

NASA Astrophysics Data System (ADS)

Minamitsuji, Masato

2018-05-01

We investigate boson star (BS) solutions in the Einstein-Proca theory with the quartic order self-interaction of the vector field λ (AμA¯ μ)2/4 and the mass term μ A¯ μAμ/2 , where Aμ is the complex vector field and A¯μ is the complex conjugate of Aμ, and λ and μ are the coupling constant and the mass of the vector field, respectively. The vector BSs are characterized by the two conserved quantities, the Arnowitt-Deser-Misner (ADM) mass and the Noether charge associated with the global U (1 ) symmetry. We show that in comparison with the case without the self-interaction λ =0 , the maximal ADM mass and Noether charge increase for λ >0 and decrease for λ <0 . We also show that there exists the critical central amplitude of the temporal component of the vector field above which there is no vector BS solution, and for λ >0 it can be expressed by the simple analytic expression. For a sufficiently large positive coupling Λ ≔Mpl2λ /(8 π μ2)≫1 , the maximal ADM mass and Noether charge of the vector BSs are obtained from the critical central amplitude and of O [√{λ }Mpl3/μ2ln (λ Mpl2/μ2)] , which is different from that of the scalar BSs, O (√{λϕ }Mpl3/μϕ2) , where λϕ and μϕ are the coupling constant and the mass of the complex scalar field.

Effect of Zn doping on the magneto-caloric effect and critical constants of Mott insulator MnV{sub 2}O{sub 4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shahi, Prashant; Kumar, A.; Shukla, K. K.

2014-09-15

X-ray absorption near edge spectra (XANES) and magnetization of Zn doped MnV{sub 2}O{sub 4} have been measured and from the magnetic measurement the critical exponents and magnetocaloric effect have been estimated. The XANES study indicates that Zn doping does not change the valence states in Mn and V. It has been shown that the obtained values of critical exponents β, γ and δ do not belong to universal class and the values are in between the 3D Heisenberg model and the mean field interaction model. The magnetization data follow the scaling equation and collapse into two branches indicating that themore » calculated critical exponents and critical temperature are unambiguous and intrinsic to the system. All the samples show large magneto-caloric effect. The second peak in magneto-caloric curve of Mn{sub 0.95}Zn{sub 0.05}V{sub 2}O{sub 4} is due to the strong coupling between orbital and spin degrees of freedom. But 10% Zn doping reduces the residual spins on the V-V pairs resulting the decrease of coupling between orbital and spin degrees of freedom.« less

Investigation of two- and three-bond carbon-hydrogen coupling constants in cinnamic acid based compounds.

PubMed

Pierens, Gregory K; Venkatachalam, Taracad K; Reutens, David C

2016-12-01

Two- and three-bond coupling constants ( 2 J HC and 3 J HC ) were determined for a series of 12 substituted cinnamic acids using a selective 2D inphase/antiphase (IPAP)-single quantum multiple bond correlation (HSQMBC) and 1D proton coupled 13 C NMR experiments. The coupling constants from two methods were compared and found to give very similar values. The results showed coupling constant values ranging from 1.7 to 9.7 Hz and 1.0 to 9.6 Hz for the IPAP-HSQMBC and the direct 13 C NMR experiments, respectively. The experimental values of the coupling constants were compared with discrete density functional theory (DFT) calculated values and were found to be in good agreement for the 3 J HC . However, the DFT method under estimated the 2 J HC coupling constants. Knowing the limitations of the measurement and calculation of these multibond coupling constants will add confidence to the assignment of conformation or stereochemical aspects of complex molecules like natural products. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Scalar-tensor theory of gravitation with negative coupling constant

NASA Technical Reports Server (NTRS)

Smalley, L. L.; Eby, P. B.

1976-01-01

The possibility of a Brans-Dicke scalar-tensor gravitation theory with a negative coupling constant is considered. The admissibility of a negative-coupling theory is investigated, and a simplified cosmological solution is obtained which allows a negative derivative of the gravitation constant. It is concluded that a Brans-Dicke theory with a negative coupling constant can be a viable alternative to general relativity and that a large negative value for the coupling constant seems to bring the original scalar-tensor theory into close agreement with perihelion-precession results in view of recent observations of small solar oblateness.

Measure synchronization in a Huygens's non-dissipative two-pendulum clocks system

NASA Astrophysics Data System (ADS)

Tian, Jing; Chen, ZiChen; Qiu, HaiBo; Xi, XiaoQiang

2018-01-01

In this paper, we characterize measure synchronization (MS) in a four-degrees-of-freedom Huygens's two-pendulum clocks system. The two-pendulum clocks are connected by a massless spring with stiffness constant k. We find that with the stiffness constant k increasing, the coupled pendulums system achieves MS above a threshold value of k c . The energy characteristics of measure synchronization have been discussed, it is found that averaged energy of each pendulum system provide us an easy way to characterize MS transition. Furthermore, we discuss the dependence of the critical value for MS transition on initial conditions and the characteristic parameters of the system.

Coupling time constants of striated and copper-plated coated conductors and the potential of striation to reduce shielding-current-induced fields in pancake coils

NASA Astrophysics Data System (ADS)

Amemiya, Naoyuki; Tominaga, Naoki; Toyomoto, Ryuki; Nishimoto, Takuma; Sogabe, Yusuke; Yamano, Satoshi; Sakamoto, Hisaki

2018-07-01

The shielding-current-induced field is a serious concern for the applications of coated conductors to magnets. The striation of the coated conductor is one of the countermeasures, but it is effective only after the decay of the coupling current, which is characterised with the coupling time constant. In a non-twisted striated coated conductor, the coupling time constant is determined primarily by its length and the transverse resistance between superconductor filaments, because the coupling current could flow along its entire length. We measured and numerically calculated the frequency dependences of magnetisation losses in striated and copper-plated coated conductors with various lengths and their stacks at 77 K and determined their coupling time constants. Stacked conductors simulate the turns of a conductor wound into a pancake coil. Coupling time constants are proportional to the square of the conductor length. Stacking striated coated conductors increases the coupling time constants because the coupling currents in stacked conductors are coupled to one another magnetically to increase the mutual inductances for the coupling current paths. We carried out the numerical electromagnetic field analysis of conductors wound into pancake coils and determined their coupling time constants. They can be explained by the length dependence and mutual coupling effect observed in stacked straight conductors. Even in pancake coils with practical numbers of turns, i.e. conductor lengths, the striation is effective to reduce the shielding-current-induced fields for some dc applications.

Simulating Hydraulic Fracturing: Failure in soft versus hard rocks

NASA Astrophysics Data System (ADS)

Aleksans, J.; Koehn, D.; Toussaint, R.

2017-12-01

In this contribution we discuss the dynamic development of hydraulic fractures, their evolution and the resulting seismicity during fluid injection in a coupled numerical model. The model describes coupling between a solid that can fracture dynamically and a compressible fluid that can push back at the rock and open fractures. With a series of numerical simulations we show how the fracture pattern and seismicity change depending on changes in depth, injection rate, Young's Modulus and breaking strength. Our simulations indicate that the Young's Modulus has the largest influence on the fracture dynamics and also the related seismicity. Simulations of rocks with a Young's modulus smaller than 10 GPa show dominant mode I failure and a growth of fracture aperture with a decrease in Young's modulus. Simulations of rocks with a higher Young's modulus than 10 GPa show fractures with a constant aperture and fracture growth that is mainly governed by a growth in crack length and an increasing amount of mode II failure. We propose that two distinct failure regimes are observed in the simulations, above 10 GPa rocks break with a constant critical stress intensity factor whereas below 10 GPa they break reaching a critical cohesion, i.e. a critical tensile strength. These results are very important for the prediction of fracture dynamics and seismicity during fluid injection, especially since we see a transition from one failure regime to another at around 10 GPa, a Young's modulus that lies in the middle of possible values for natural shale rocks.

A Renormalisation Group Method. V. A Single Renormalisation Group Step

NASA Astrophysics Data System (ADS)

Brydges, David C.; Slade, Gordon

2015-05-01

This paper is the fifth in a series devoted to the development of a rigorous renormalisation group method applicable to lattice field theories containing boson and/or fermion fields, and comprises the core of the method. In the renormalisation group method, increasingly large scales are studied in a progressive manner, with an interaction parametrised by a field polynomial which evolves with the scale under the renormalisation group map. In our context, the progressive analysis is performed via a finite-range covariance decomposition. Perturbative calculations are used to track the flow of the coupling constants of the evolving polynomial, but on their own perturbative calculations are insufficient to control error terms and to obtain mathematically rigorous results. In this paper, we define an additional non-perturbative coordinate, which together with the flow of coupling constants defines the complete evolution of the renormalisation group map. We specify conditions under which the non-perturbative coordinate is contractive under a single renormalisation group step. Our framework is essentially combinatorial, but its implementation relies on analytic results developed earlier in the series of papers. The results of this paper are applied elsewhere to analyse the critical behaviour of the 4-dimensional continuous-time weakly self-avoiding walk and of the 4-dimensional -component model. In particular, the existence of a logarithmic correction to mean-field scaling for the susceptibility can be proved for both models, together with other facts about critical exponents and critical behaviour.

Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology

Treesearch

Fred L. Tobiason; Stephen S. Kelley; M. Mark Midland; Richard W. Hemingway

1997-01-01

The pyran ring proton coupling constants for (+)-catechin have been experimentally determined in deuterated methanol over a temperature range of 213 K to 313 K. The experimental coupling constants were simulated to 0.04 Hz on the average at a 90 percent confidence limit using a LAOCOON method. The temperature dependence of the coupling constants was reproduced from the...

Bounce universe and black holes from critical Einsteinian cubic gravity

NASA Astrophysics Data System (ADS)

Feng, Xing-Hui; Huang, Hyat; Mai, Zhan-Feng; Lü, Hong

2017-11-01

We show that there exists a critical point for the coupling constants in Einsteinian cubic gravity in which the linearized equations on the maximally symmetric vacuum vanish identically. We construct an exact isotropic bounce universe in the critical theory in four dimensions. The comoving time runs from minus infinity to plus infinity, yielding a smooth universe bouncing between two de Sitter vacua. In five dimensions, we adopt a numerical approach to construct a bounce solution, in which a singularity occurs before the bounce takes place. We then construct exact anisotropic bounces that connect two isotropic de Sitter spacetimes with flat spatial sections. We further construct exact anti-de Sitter black holes in the critical theory in four and five dimensions and obtain an exact anti-de Sitter worm brane in four dimensions.

Statistics of certain models of evolution

NASA Astrophysics Data System (ADS)

Standish, Russell K.

1999-02-01

In a recent paper, Newman [J. Theo. Bio. 189, 235 (1997)] surveys the literature on power law spectra in evolution, self-organized criticality and presents a model of his own to arrive at a conclusion that self-organized criticality is not necessary for evolution. Not only did he miss a key model (Ecolab) that has a clear self-organized critical mechanism, but also Newman's model exhibits the same mechanism that gives rise to power law behavior, as does Ecolab. Newman's model is, in fact, a ``mean field'' approximation of a self-organized critical system. In this paper, I have also implemented Newman's model using the Ecolab software, removing the restriction that the number of species must remain constant. It turns out that the requirement of constant species number is nontrivial, leading to a global coupling between species that is similar in effect to the species interactions seen in Ecolab. In fact, the model must self-organize to a state where the long time average of speciations balances that of the extinctions; otherwise, the system either collapses or explodes. In view of this, Newman's model does not provide the hoped-for counterexample to the presence of self-organized criticality in evolution, but does provide a simple, almost analytic model that can be used to understand more intricate models such as Ecolab.

Many-body effects and ultraviolet renormalization in three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Throckmorton, Robert E.; Hofmann, Johannes; Barnes, Edwin; Das Sarma, S.

2015-09-01

We develop a theory for electron-electron interaction-induced many-body effects in three-dimensional Weyl or Dirac semimetals, including interaction corrections to the polarizability, electron self-energy, and vertex function, up to second order in the effective fine-structure constant of the Dirac material. These results are used to derive the higher-order ultraviolet renormalization of the Fermi velocity, effective coupling, and quasiparticle residue, revealing that the corrections to the renormalization group flows of both the velocity and coupling counteract the leading-order tendencies of velocity enhancement and coupling suppression at low energies. This in turn leads to the emergence of a critical coupling above which the interaction strength grows with decreasing energy scale. In addition, we identify a range of coupling strengths below the critical point in which the Fermi velocity varies nonmonotonically as the low-energy, noninteracting fixed point is approached. Furthermore, we find that while the higher-order correction to the flow of the coupling is generally small compared to the leading order, the corresponding correction to the velocity flow carries an additional factor of the Dirac cone flavor number (the multiplicity of electron species, e.g. ground-state valley degeneracy arising from the band structure) relative to the leading-order result. Thus, for materials with a larger multiplicity, the regime of velocity nonmonotonicity is reached for modest values of the coupling strength. This is in stark contrast to an approach based on a large-N expansion or the random phase approximation (RPA), where higher-order corrections are strongly suppressed for larger values of the Dirac cone multiplicity. This suggests that perturbation theory in the coupling constant (i.e., the loop expansion) and the RPA/large-N expansion are complementary in the sense that they are applicable in different parameter regimes of the theory. We show how our results for the ultraviolet renormalization of quasiparticle properties can be tested experimentally through measurements of quantities such as the optical conductivity or dielectric function (with carrier density or temperature acting as the scale being varied to induce the running coupling). Although experiments typically access the finite-density regime, we show that our zero-density results still capture clear many-body signatures that should be visible at higher temperatures even in real systems with disorder and finite doping.

Hořava-Lifshitz gravity: Detailed balance revisited

NASA Astrophysics Data System (ADS)

Vernieri, Daniele; Sotiriou, Thomas P.

2012-03-01

We attempt a critical reconsideration of “detailed balance” as a principle that can be used to restrict the proliferation of couplings in Hořava-Lifshitz gravity. We reexamine the shortcomings that have been usually associated with it in the literature and we argue that easy remedies can be found for all of them within the framework of detailed balance, and that the most persistent of them are actually related to projectability. We show that, once projectability is abandoned, detailed balance reduces the number of independent couplings by roughly an order of magnitude and imposes only one restriction that constitutes a phenomenological concern: the size of the (bare) cosmological constant is unacceptably large. Remarkably, this restriction (which is present in the projectable version as well) has been so far underappreciated in the literature. Optimists might prefer to interpret it as a potential blessing in disguise, as it allows one to entertain the idea of a miraculous cancellation between the bare cosmological constant and the (still poorly understood) vacuum energy contribution.

Experimental determination of the effective strong coupling constant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alexandre Deur; Volker Burkert; Jian-Ping Chen

2007-07-01

We extract an effective strong coupling constant from low Q{sup 2} data on the Bjorken sum. Using sum rules, we establish its Q{sup 2}-behavior over the complete Q{sup 2}-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.

Kny Coupling Constants and Form Factors from the Chiral Bag Model

NASA Astrophysics Data System (ADS)

Jeong, M. T.; Cheon, Il-T.

2000-09-01

The form factors and coupling constants for KNΛ and KNΣ interactions have been calculated in the framework of the Chiral Bag Model with vector mesons. Taking into account vector meson (ρ, ω, K*) field effects, we find -3.88 ≤ gKNΛ ≤ -3.67 and 1.15 ≤ gKNΣ ≤ 1.24, where the quark-meson coupling constants are determined by fitting the renormalized, πNN coupling constant, [gπNN(0)]2/4π = 14.3. It is shown that vector mesons make significant contributions to the coupling constants gKNΛ and gKNΣ. Our values are existing within the experimental limits compared to the phenomenological values extracted from the kaon photo production experiments.

Depoling and fatigue behavior of Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystal at megahertz frequencies under bipolar electric field

NASA Astrophysics Data System (ADS)

Chen, Zhaojiang; Li, Shiyang; Zhang, Yang; Cao, Wenwu

2017-05-01

Bipolar electric field induced degradation in [001]c poled Pb(Mg1/3Nb2/3)O3-0.29PbTiO3 (PMN-0.29PT) single crystals was investigated at megahertz frequencies. The electromechanical coupling factor kt, dielectric constant ɛr, dielectric loss D, and piezoelectric constant d33 were measured as a function of amplitude, frequency, and number of cycles of the applied electric field. Our results showed that samples degrade rapidly when the field amplitude is larger than a critical value due to the onset of domain switching. We define this critical value as the effective coercive field Ec at high frequencies, which increases drastically with frequency. We also demonstrate an effective counter-depoling method by using a dc bias, which could help the design of high field driven devices based on PMN-PT single crystals and operated at megahertz frequencies.

Metallization and superconductivity in Ca-intercalated bilayer MoS2

NASA Astrophysics Data System (ADS)

Szczȱśniak, R.; Durajski, A. P.; Jarosik, M. W.

2017-12-01

A two-dimensional molybdenum disulfide (MoS2) has attracted significant interest recently due to its outstanding physical, chemical and optoelectronic properties. In this paper, using the first-principles calculations, the dynamical stability, electronic structure and superconducting properties of Ca-intercalated bilayer MoS2 are investigated. The calculated electron-phonon coupling constant implies that the stable form of investigated system is a strong-coupling superconductor (λ = 1.05) with a low value of critical temperature (TC = 13.3 K). Moreover, results obtained within the framework of the isotropic Migdal-Eliashberg formalism proved that Ca-intercalated bilayer MoS2 exhibits behavior that goes beyond the scope of the conventional BCS theory.

Investigation of the spinfoam path integral with quantum cuboid intertwiners

NASA Astrophysics Data System (ADS)

Bahr, Benjamin; Steinhaus, Sebastian

2016-05-01

In this work, we investigate the 4d path integral for Euclidean quantum gravity on a hypercubic lattice, as given by the spinfoam model by Engle, Pereira, Rovelli, Livine, Freidel and Krasnov. To tackle the problem, we restrict to a set of quantum geometries that reflects the large amount of lattice symmetries. In particular, the sum over intertwiners is restricted to quantum cuboids, i.e. coherent intertwiners which describe a cuboidal geometry in the large-j limit. Using asymptotic expressions for the vertex amplitude, we find several interesting properties of the state sum. First of all, the value of coupling constants in the amplitude functions determines whether geometric or nongeometric configurations dominate the path integral. Secondly, there is a critical value of the coupling constant α , which separates two phases. In both phases, the diffeomorphism symmetry appears to be broken. In one, the dominant contribution comes from highly irregular, in the other from highly regular configurations, both describing flat Euclidean space with small quantum fluctuations around them, viewed in different coordinate systems. On the critical point diffeomorphism symmetry is nearly restored, however. Thirdly, we use the state sum to compute the physical norm of kinematical states, i.e. their norm in the physical Hilbert space. We find that states which describe boundary geometry with high torsion have an exponentially suppressed physical norm. We argue that this allows one to exclude them from the state sum in calculations.

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soudackov, Alexander V.; Hammes-Schiffer, Sharon

2015-11-21

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at highmore » temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes.« less

Ising Critical Behavior of Inhomogeneous Curie-Weiss Models and Annealed Random Graphs

NASA Astrophysics Data System (ADS)

Dommers, Sander; Giardinà, Cristian; Giberti, Claudio; van der Hofstad, Remco; Prioriello, Maria Luisa

2016-11-01

We study the critical behavior for inhomogeneous versions of the Curie-Weiss model, where the coupling constant {J_{ij}(β)} for the edge {ij} on the complete graph is given by {J_{ij}(β)=β w_iw_j/( {sum_{kin[N]}w_k})}. We call the product form of these couplings the rank-1 inhomogeneous Curie-Weiss model. This model also arises [with inverse temperature {β} replaced by {sinh(β)} ] from the annealed Ising model on the generalized random graph. We assume that the vertex weights {(w_i)_{iin[N]}} are regular, in the sense that their empirical distribution converges and the second moment converges as well. We identify the critical temperatures and exponents for these models, as well as a non-classical limit theorem for the total spin at the critical point. These depend sensitively on the number of finite moments of the weight distribution. When the fourth moment of the weight distribution converges, then the critical behavior is the same as on the (homogeneous) Curie-Weiss model, so that the inhomogeneity is weak. When the fourth moment of the weights converges to infinity, and the weights satisfy an asymptotic power law with exponent {τ} with {τin(3,5)}, then the critical exponents depend sensitively on {τ}. In addition, at criticality, the total spin {S_N} satisfies that {S_N/N^{(τ-2)/(τ-1)}} converges in law to some limiting random variable whose distribution we explicitly characterize.

Theory on the Dynamics of Oscillatory Loops in the Transcription Factor Networks

PubMed Central

Murugan, Rajamanickam

2014-01-01

We develop a detailed theoretical framework for various types of transcription factor gene oscillators. We further demonstrate that one can build genetic-oscillators which are tunable and robust against perturbations in the critical control parameters by coupling two or more independent Goodwin-Griffith oscillators through either -OR- or -AND- type logic. Most of the coupled oscillators constructed in the literature so far seem to be of -OR- type. When there are transient perturbations in one of the -OR- type coupled-oscillators, then the overall period of the system remains constant (period-buffering) whereas in case of -AND- type coupling the overall period of the system moves towards the perturbed oscillator. Though there is a period-buffering, the amplitudes of oscillators coupled through -OR- type logic are more sensitive to perturbations in the parameters associated with the promoter state dynamics than -AND- type. Further analysis shows that the period of -AND- type coupled dual-feedback oscillators can be tuned without conceding on the amplitudes. Using these results we derive the basic design principles governing the robust and tunable synthetic gene oscillators without compromising on their amplitudes. PMID:25111803

Dielectric evidence for possible type-II multiferroicity in α-RuCl3

NASA Astrophysics Data System (ADS)

Zheng, JiaCheng; Cui, Yi; Li, TianRun; Ran, KeJing; Wen, JinSheng; Yu, WeiQiang

2018-05-01

$\\alpha$-RuCl$_3$ is a Mott insulator with a honeycomb lattice with strong spin-orbit coupling. We report dielectric measurements on $\\alpha$-RuCl$_3$ single crystals under field. At zero field, the dielectric constant, $\\epsilon$, drops rapidly when cooled through the magnetic transition temperature T$_N$. With increasing field, the onset of the drop in $\\epsilon$ tracks the T$_N$. Such behavior is absent with field above a critical value H$_c$ ~ 7.5 T, indicating the onset of a quantum phase transition. Our data suggest that the dielectric constant can be used as a probe of magnetic ordering in $\\alpha$-RuCl$_3$, and $\\alpha$-RuCl$_3$ is a possible type-II multiferroics.

Low energy determination of the QCD strong coupling constant on the lattice

DOE PAGES

Maezawa, Yu; Petreczky, Peter

2016-09-28

Here we present a determination of the strong coupling constant from lattice QCD using the moments of pseudo-scalar charmonium correlators calculated using highly improved staggerered quark action. We obtain a value α s( μ = mc) = 0.3397(56), which is the lowest energy determination of the strong coupling constant so far.

Quantum fluctuations of the superconducting cosmic string

NASA Technical Reports Server (NTRS)

Zhang, Shoucheng

1987-01-01

Quantum fluctuations of the proposed superconducting string with Bose charge carriers are studied in terms of the vortices on the string world sheet. In the thermodynamical limit, it is found that they appear in the form of free vortices rather than as bound pairs. This fluctuation mode violates the topological conservation law on which superconductivity is based. However, this limit may not be reached. The critical size of the superconducting string is estimated as a function of the coupling constants involved.

Determination of the pion-nucleon coupling constant and scattering lengths

NASA Astrophysics Data System (ADS)

Ericson, T. E.; Loiseau, B.; Thomas, A. W.

2002-07-01

We critically evaluate the isovector Goldberger-Miyazawa-Oehme (GMO) sum rule for forward πN scattering using the recent precision measurements of π-p and π-d scattering lengths from pionic atoms. We deduce the charged-pion-nucleon coupling constant, with careful attention to systematic and statistical uncertainties. This determination gives, directly from data, g2c(GMO)/ 4π=14.11+/-0.05(statistical)+/-0.19(systematic) or f2c/4π=0.0783(11). This value is intermediate between that of indirect methods and the direct determination from backward np differential scattering cross sections. We also use the pionic atom data to deduce the coherent symmetric and antisymmetric sums of the pion-proton and pion-neutron scattering lengths with high precision, namely, (aπ-p+aπ-n)/2=[- 12+/-2(statistical)+/-8(systematic)]×10-4 m-1π and (aπ-p-aπ- n)/2=[895+/-3(statistical)+/-13 (systematic)]×10-4 m-1π. For the need of the present analysis, we improve the theoretical description of the pion-deuteron scattering length.

Collective behavior of coupled nonuniform stochastic oscillators

NASA Astrophysics Data System (ADS)

Assis, Vladimir R. V.; Copelli, Mauro

2012-02-01

Theoretical studies of synchronization are usually based on models of coupled phase oscillators which, when isolated, have constant angular frequency. Stochastic discrete versions of these uniform oscillators have also appeared in the literature, with equal transition rates among the states. Here we start from the model recently introduced by Wood et al. [K. Wood, C. Van den Broeck, R. Kawai, K. Lindenberg, Universality of synchrony: critical behavior in a discrete model of stochastic phase-coupled oscillators, Phys. Rev. Lett. 96 (2006) 145701], which has a collectively synchronized phase, and parametrically modify the phase-coupled oscillators to render them (stochastically) nonuniform. We show that, depending on the nonuniformity parameter 0≤α≤1, a mean field analysis predicts the occurrence of several phase transitions. In particular, the phase with collective oscillations is stable for the complete graph only for α≤α‧<1. At α=1 the oscillators become excitable elements and the system has an absorbing state. In the excitable regime, no collective oscillations were found in the model.

Implementation of a pulse coupled neural network in FPGA.

PubMed

Waldemark, J; Millberg, M; Lindblad, T; Waldemark, K; Becanovic, V

2000-06-01

The Pulse Coupled neural network, PCNN, is a biologically inspired neural net and it can be used in various image analysis applications, e.g. time-critical applications in the field of image pre-processing like segmentation, filtering, etc. a VHDL implementation of the PCNN targeting FPGA was undertaken and the results presented here. The implementation contains many interesting features. By pipelining the PCNN structure a very high throughput of 55 million neuron iterations per second could be achieved. By making the coefficients re-configurable during operation, a complete recognition system could be implemented on one, or maybe two, chip(s). Reconsidering the ranges and resolutions of the constants may save a lot of hardware, since the higher resolution requires larger multipliers, adders, memories etc.

Phase coherence induced by correlated disorder.

PubMed

Hong, Hyunsuk; O'Keeffe, Kevin P; Strogatz, Steven H

2016-02-01

We consider a mean-field model of coupled phase oscillators with quenched disorder in the coupling strengths and natural frequencies. When these two kinds of disorder are uncorrelated (and when the positive and negative couplings are equal in number and strength), it is known that phase coherence cannot occur and synchronization is absent. Here we explore the effects of correlating the disorder. Specifically, we assume that any given oscillator either attracts or repels all the others, and that the sign of the interaction is deterministically correlated with the given oscillator's natural frequency. For symmetrically correlated disorder with zero mean, we find that the system spontaneously synchronizes, once the width of the frequency distribution falls below a critical value. For asymmetrically correlated disorder, the model displays coherent traveling waves: the complex order parameter becomes nonzero and rotates with constant frequency different from the system's mean natural frequency. Thus, in both cases, correlated disorder can trigger phase coherence.

Strong-coupling superconductivity induced by calcium intercalation in bilayer transition-metal dichalcogenides

NASA Astrophysics Data System (ADS)

Szczȩśniak, R.; Durajski, A. P.; Jarosik, M. W.

2018-04-01

We theoretically investigate the possibility of achieving a superconducting state in transition-metal dichalcogenide bilayers through intercalation, a process previously and widely used to achieve metallization and superconducting states in novel superconductors. For the Ca-intercalated bilayers MoS2 and WS2, we find that the superconducting state is characterized by an electron-phonon coupling constant larger than 1.0 and a superconducting critical temperature of 13.3 and 9.3 K, respectively. These results are superior to other predicted or experimentally observed two-dimensional conventional superconductors and suggest that the investigated materials may be good candidates for nanoscale superconductors. More interestingly, we proved that the obtained thermodynamic properties go beyond the predictions of the mean-field Bardeen-Cooper-Schrieffer approximation and that the calculations conducted within the framework of the strong-coupling Eliashberg theory should be treated as those that yield quantitative results.

Superradiance of cold atoms coupled to a superconducting circuit

NASA Astrophysics Data System (ADS)

Braun, Daniel; Hoffman, Jonathan; Tiesinga, Eite

2011-06-01

We investigate superradiance of an ensemble of atoms coupled to an integrated superconducting LC circuit. Particular attention is paid to the effect of inhomogeneous coupling constants. Combining perturbation theory in the inhomogeneity and numerical simulations, we show that inhomogeneous coupling constants can significantly affect the superradiant relaxation process. Incomplete relaxation terminating in “dark states” can occur, from which the only escape is through individual spontaneous emission on a much longer time scale. The relaxation dynamics can be significantly accelerated or retarded, depending on the distribution of the coupling constants. On the technical side, we also generalize the previously known propagator of superradiance for identical couplings in the completely symmetric sector to the full exponentially large Hilbert space.

Magnetic black holes and monopoles in a nonminimal Einstein-Yang-Mills theory with a cosmological constant: Exact solutions

NASA Astrophysics Data System (ADS)

Balakin, Alexander B.; Lemos, José P. S.; Zayats, Alexei E.

2016-04-01

Alternative theories of gravity and their solutions are of considerable importance since, at some fundamental level, the world can reveal new features. Indeed, it is suspected that the gravitational field might be nonminimally coupled to the other fields at scales not yet probed, bringing into the forefront nonminimally coupled theories. In this mode, we consider a nonminimal Einstein-Yang-Mills theory with a cosmological constant. Imposing spherical symmetry and staticity for the spacetime and a magnetic Wu-Yang ansatz for the Yang-Mills field, we find expressions for the solutions of the theory. Further imposing constraints on the nonminimal parameters, we find a family of exact solutions of the theory depending on five parameters—two nonminimal parameters, the cosmological constant, the magnetic charge, and the mass. These solutions represent magnetic monopoles and black holes in magnetic monopoles with de Sitter, Minkowskian, and anti-de Sitter asymptotics, depending on the sign and value of the cosmological constant Λ . We classify completely the family of solutions with respect to the number and the type of horizons and show that the spacetime solutions can have, at most, four horizons. For particular sets of the parameters, these horizons can become double, triple, and quadruple. For instance, for a positive cosmological constant Λ , there is a critical Λc for which the solution admits a quadruple horizon, evocative of the Λc that appears for a given energy density in both the Einstein static and Eddington-Lemaître dynamical universes. As an example of our classification, we analyze solutions in the Drummond-Hathrell nonminimal theory that describe nonminimal black holes. Another application is with a set of regular black holes previously treated.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de; Yachmenev, Andrey

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in verymore » good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.« less

Indirect NMR spin-spin coupling constants in diatomic alkali halides

NASA Astrophysics Data System (ADS)

Jaszuński, Michał; Antušek, Andrej; Demissie, Taye B.; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth

2016-12-01

We report the Nuclear Magnetic Resonance (NMR) spin-spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the non-relativistic coupled-cluster singles-and-doubles (CCSD) values with relativistic corrections evaluated at the four-component density-functional theory (DFT) level. These corrections are calculated as the differences between relativistic and non-relativistic values determined using the PBE0 functional with 50% exact-exchange admixture. The total coupling constants obtained in this approach are in much better agreement with experiment than the standard relativistic DFT values with 25% exact-exchange, and are also noticeably better than the relativistic PBE0 results obtained with 50% exact-exchange. Further improvement is achieved by adding rovibrational corrections, estimated using literature data.

Entanglement entropy in critical phenomena and analog models of quantum gravity

NASA Astrophysics Data System (ADS)

Fursaev, Dmitri V.

2006-06-01

A general geometrical structure of the entanglement entropy for spatial partition of a relativistic QFT system is established by using methods of the effective gravity action and the spectral geometry. A special attention is payed to the subleading terms in the entropy in different dimensions and to behavior in different states. It is conjectured, on the base of relation between the entropy and the action, that in a fundamental theory the ground state entanglement entropy per unit area equals 1/(4GN), where GN is the Newton constant in the low-energy gravity sector of the theory. The conjecture opens a new avenue in analogue gravity models. For instance, in higher-dimensional condensed matter systems, which near a critical point are described by relativistic QFT’s, the entanglement entropy density defines an effective gravitational coupling. By studying the properties of this constant one can get new insights in quantum gravity phenomena, such as the universality of the low-energy physics, the renormalization group behavior of GN, the statistical meaning of the Bekenstein-Hawking entropy.

Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants.

PubMed

Autschbach, Jochen

2009-09-14

A spherical Gaussian nuclear charge distribution model has been implemented for spin-free (scalar) and two-component (spin-orbit) relativistic density functional calculations of indirect NMR nuclear spin-spin coupling (J-coupling) constants. The finite nuclear volume effects on the hyperfine integrals are quite pronounced and as a consequence they noticeably alter coupling constants involving heavy NMR nuclei such as W, Pt, Hg, Tl, and Pb. Typically, the isotropic J-couplings are reduced in magnitude by about 10 to 15 % for couplings between one of the heaviest NMR nuclei and a light atomic ligand, and even more so for couplings between two heavy atoms. For a subset of the systems studied, viz. the Hg atom, Hg(2) (2+), and Tl--X where X=Br, I, the basis set convergence of the hyperfine integrals and the coupling constants was monitored. For the Hg atom, numerical and basis set calculations of the electron density and the 1s and 6s orbital hyperfine integrals are directly compared. The coupling anisotropies of TlBr and TlI increase by about 2 % due to finite-nucleus effects.

Superconductivity in Doped sp3 Semiconductors: The Case of the Clathrates

NASA Astrophysics Data System (ADS)

Connétable, D.; Timoshevskii, V.; Masenelli, B.; Beille, J.; Marcus, J.; Barbara, B.; Saitta, A. M.; Rignanese, G.-M.; Mélinon, P.; Yamanaka, S.; Blase, X.

2003-12-01

We present a joint experimental and theoretical study of the superconductivity in doped silicon clathrates. The critical temperature in Ba8@Si-46 is shown to strongly decrease with applied pressure. These results are corroborated by ab initio calculations using MacMillan's formulation of the BCS theory with the electron-phonon coupling constant λ calculated from perturbative density functional theory. Further, the study of I8@Si-46 and of gedanken pure silicon diamond and clathrate phases doped within a rigid-band approach show that the superconductivity is an intrinsic property of the sp3 silicon network. As a consequence, carbon clathrates are predicted to yield large critical temperatures with an effective electron-phonon interaction much larger than in C60.

Thermodynamic properties of Dynes superconductors

NASA Astrophysics Data System (ADS)

Herman, František; Hlubina, Richard

2018-01-01

The tunneling density of states in dirty s -wave superconductors is often well described by the phenomenological Dynes formula. Recently we have shown that this formula can be derived, within the coherent potential approximation, for superconductors with simultaneously present pair-conserving and pair-breaking impurity scattering. Here we demonstrate that the theory of such so-called Dynes superconductors is thermodynamically consistent. We calculate the specific heat and critical field of the Dynes superconductors, and we show that their gap parameter, specific heat, critical field, and penetration depth exhibit power-law scaling with temperature in the low-temperature limit. We also show that in the vicinity of a coupling-constant-controlled superconductor to normal metal transition, the Homes law is replaced by a different, pair-breaking-dominated scaling law.

Development and validation of a new kind of coupling element for wheel-hub motors

NASA Astrophysics Data System (ADS)

Perekopskiy, Sergey; Kasper, Roland

2018-05-01

For the automotive industry, electric powered vehicles are becoming an increasingly relevant factor in the competition against climate change. Application of one special example - a wheel-hub motor, for electric powered vehicle can support this challenge. Patented slotless air gap winding invented at the chair of mechatronics of the Otto von Guericke University Magdeburg has great application potential in constantly growing e-mobility field, especially for wheel-hub motors based on this technology due to its advantages, such as a high gravimetric power density and high efficiency. However, advantages of this technology are decreased by its sensibility to the loads out of driving maneuvers by dimensional variations of air gap consistency. This article describes the development and validation of a coupling element for the designed wheel-hub motor. To find a suitable coupling concept first the assembly structure of the motor was analyzed and developed design of the coupling element was checked. Based on the geometry of the motor and wheel a detailed design of the coupling element was generated. The analytical approach for coupling element describes a potential of the possible loads on the coupling element. The FEM simulation of critical load cases for the coupling element validated results of the analytical approach.

The critical role of velocity storage in production of motion sickness

NASA Technical Reports Server (NTRS)

Cohen, Bernard; Dai, Mingjia; Raphan, Theodore; Young, L. R. (Principal Investigator)

2003-01-01

We propose that motion sickness is mediated through the orientation properties of velocity storage in the vestibular system that tend to align eye velocity produced by the angular vestibulo-ocular reflex (aVOR) with gravito-inertial acceleration (GIA). (GIA is the sum of the linear accelerations acting on the head. In the absence of translational accelerations, gravity is the GIA.) We further postulate that motion sickness produced by cross-coupled vestibular stimulation can be characterized by a metric composed of the disparity between the axis of eye rotation and the GIA, the strength of the response to angular motion, and the response duration, as determined by the central vestibular time constant, that is, by the time constant of velocity storage. The nodulus and uvula of the vestibulocerebellum are likely to be the central sites where the disparity is sensed, where the vestibular time constants are habituated, and where links are made to the autonomic system to produce the symptoms and signs.

Critical behaviors and phase transitions of black holes in higher order gravities and extended phase spaces

NASA Astrophysics Data System (ADS)

Sherkatghanad, Zeinab; Mirza, Behrouz; Mirzaiyan, Zahra; Mansoori, Seyed Ali Hosseini

We consider the critical behaviors and phase transitions of Gauss-Bonnet-Born-Infeld-AdS black holes (GB-BI-AdS) for d = 5, 6 and the extended phase space. We assume the cosmological constant, Λ, the coupling coefficient α, and the BI parameter β to be thermodynamic pressures of the system. Having made these assumptions, the critical behaviors are then studied in the two canonical and grand canonical ensembles. We find “reentrant and triple point phase transitions” (RPT-TP) and “multiple reentrant phase transitions” (multiple RPT) with increasing pressure of the system for specific values of the coupling coefficient α in the canonical ensemble. Also, we observe a reentrant phase transition (RPT) of GB-BI-AdS black holes in the grand canonical ensemble and for d = 6. These calculations are then expanded to the critical behavior of Born-Infeld-AdS (BI-AdS) black holes in the third-order of Lovelock gravity and in the grand canonical ensemble to find a van der Waals (vdW) behavior for d = 7 and a RPT for d = 8 for specific values of potential ϕ in the grand canonical ensemble. Furthermore, we obtain a similar behavior for the limit of β →∞, i.e. charged-AdS black holes in the third-order of the Lovelock gravity. Thus, it is shown that the critical behaviors of these black holes are independent of the parameter β in the grand canonical ensemble.

Investigation of the automated solid-phase synthesis of a 38mer peptide with difficult sequence pattern under different synthesis strategies.

PubMed

Winkler, Dirk F H; Tian, Kerry

2015-04-01

Difficult peptides are a constant challenge in solid-phase peptide synthesis. In particular, hydroxyl amino acids such as serine can cause severe breakdowns in coupling yields even several amino acids after the insertion of the critical amino acid. This paper investigates several methods of improving synthesis yields of difficult peptides including the use of different resins, activators and the incorporation of a structure-breaking pseudoproline dipeptide building block both alone and in combination with each other.

Gravity dual to a quantum critical point with spontaneous symmetry breaking.

PubMed

Gubser, Steven S; Rocha, Fábio D

2009-02-13

We consider zero-temperature solutions to the Abelian Higgs model coupled to gravity with a negative cosmological constant. With appropriate choices of parameters, the geometry contains two copies of anti-de Sitter space, one describing conformal invariance in the ultraviolet, and one in the infrared. The effective speed of signal propagation is smaller in the infrared. Green's functions and associated transport coefficients can have unusual power-law scaling in the infrared. We provide an example in which the real part of the conductivity scales approximately as omega;{3.5} for small omega.

Study of the charge dependence of the pion–nucleon coupling constant on the basis of data on low-energy nucleon–nucleon interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babenko, V. A.; Petrov, N. M., E-mail: pet2@ukr.net

2016-01-15

The relation between quantities that characterize the pion–nucleon and nucleon–nucleon interactions is studied with allowance for the fact that, at low energies, nuclear forces in nucleon–nucleon systems are mediated predominantly by one-pion exchange. On the basis of the values currently recommended for the low-energy parameters of the proton–proton interaction, the charged pion–nucleon coupling constant is evaluated at g{sub π}{sup 2}±/4π = 14.55(13). This value is in perfect agreement with the experimental value of g{sub π}{sup 2}±/4π = 14.52(26) found by the Uppsala Neutron Research Group. At the same time, the value obtained for the charged pion–nucleon coupling constant differs sizablymore » from the value of the pion–nucleon coupling constant for neutral pions, which is g{sub π}{sup 2} 0/4π = 13.55(13). This is indicative of a substantial charge dependence of the coupling constant.« less

Doping influence on Sm1 - x Th x OFeAs superconducting properties: Observation of the effect of intrinsic multiple Andreev reflections and determination of the superconducting parameters

NASA Astrophysics Data System (ADS)

Kuzmicheva, T. E.; Kuzmichev, S. A.; Zhigadlo, N. D.

2014-04-01

We studied SNS and S-N-S-N-...-S contacts (where S is a superconductor and N is a normal metal) formed by "break-junction" technique in polycrystalline Sm1 - x Th x OFeAs superconductor samples with critical temperatures T C = 34-45 K. In such contacts (intrinsic) multiple Andreev reflections effects were observed. Using spectroscopies based on these effects, we detected two independent bulk order parameters and determined their magnitudes. Theoretical analysis of the large and the small gap temperature dependences revealed superconducting properties of Sm1 - x Th x OFeAs to be driven by intraband coupling, and (where V ij are the electron-boson interaction matrix elements), whereas the ratio between density of states for the bands with the small and the large gap, N 2/ N 1, correspondingly, was roughly of an order. We estimated "solo" BCS-ratio values in a hypothetic case of zero interband coupling ( V i ≠ j = 0) for each condensate as 2ΔL, S/ k B T {C/L,S} ≤ 4.5. The values are constant within the range of critical temperatures studied, and correspond to a case of strong intraband electron-phonon coupling.

Synchronization of relativistic particles in the hyperbolic Kuramoto model

NASA Astrophysics Data System (ADS)

Ritchie, Louis M.; Lohe, M. A.; Williams, Anthony G.

2018-05-01

We formulate a noncompact version of the Kuramoto model by replacing the invariance group SO(2) of the plane rotations by the noncompact group SO(1, 1). The N equations of the system are expressed in terms of hyperbolic angles αi and are similar to those of the Kuramoto model, except that the trigonometric functions are replaced by hyperbolic functions. Trajectories are generally unbounded, nevertheless synchronization occurs for any positive couplings κi, arbitrary positive multiplicative parameters λi and arbitrary exponents ωi. There are no critical values for the coupling constants. We measure the onset of synchronization by means of several order and disorder parameters. We show numerically and by means of exact solutions for N = 2 that solutions can develop singularities if the coupling constants are negative, or if the initial values are not suitably restricted. We describe a physical interpretation of the system as a cluster of interacting relativistic particles in 1 + 1 dimensions, subject to linear repulsive forces with space-time trajectories parametrized by the rapidity αi. The trajectories synchronize provided that the particle separations remain predominantly time-like, and the synchronized cluster can be viewed as a bound state of N relativistic particle constituents. We extend the defining equations of the system to higher dimensions by means of vector equations which are covariant with respect to SO(p, q).

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soudackov, Alexander; Hammes-Schiffer, Sharon

2015-11-17

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency regimes for the proton donor-acceptor vibrational mode. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term does not significantly impact the rate constants derived using the cumulant expansion approachmore » in any of the regimes studied. The effects of the quadratic term may become significant when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant, however, particularly at high temperatures and for proton transfer interfaces with extremely soft proton donor-acceptor modes that are associated with extraordinarily weak hydrogen bonds. Even with the thermal averaging procedure, the effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances, and the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes. We are grateful for support from National Institutes of Health Grant GM056207 (applications to enzymes) and the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (applications to molecular electrocatalysts).« less

First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride.

PubMed

Rusakov, Yury Yu; Krivdin, Leonid B; Østerstrøm, Freja F; Sauer, Stephan P A; Potapov, Vladimir A; Amosova, Svetlana V

2013-08-21

This paper documents the very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for medium sized organotellurium molecules. The (125)Te-(1)H spin-spin coupling constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels, in good agreement with experimental data. A new full-electron basis set, av3z-J, for tellurium derived from the "relativistic" Dyall's basis set, dyall.av3z, and specifically optimized for the correlated calculations of spin-spin coupling constants involving tellurium was developed. The SOPPA method shows a much better performance compared to DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while conformational averaging is of prime importance in the calculation of (125)Te-(1)H spin-spin couplings. Based on the performed calculations at the SOPPA(CCSD) level, a marked stereospecificity of geminal and vicinal (125)Te-(1)H spin-spin coupling constants originating in the orientational lone pair effect of tellurium has been established, which opens a new guideline in organotellurium stereochemistry.

Non-minimal derivative coupling gravity in cosmology

NASA Astrophysics Data System (ADS)

Gumjudpai, Burin; Rangdee, Phongsaphat

2015-11-01

We give a brief review of the non-minimal derivative coupling (NMDC) scalar field theory in which there is non-minimal coupling between the scalar field derivative term and the Einstein tensor. We assume that the expansion is of power-law type or super-acceleration type for small redshift. The Lagrangian includes the NMDC term, a free kinetic term, a cosmological constant term and a barotropic matter term. For a value of the coupling constant that is compatible with inflation, we use the combined WMAP9 (WMAP9 + eCMB + BAO + H_0) dataset, the PLANCK + WP dataset, and the PLANCK TT, TE, EE + lowP + Lensing + ext datasets to find the value of the cosmological constant in the model. Modeling the expansion with power-law gives a negative cosmological constants while the phantom power-law (super-acceleration) expansion gives positive cosmological constant with large error bar. The value obtained is of the same order as in the Λ CDM model, since at late times the NMDC effect is tiny due to small curvature.

Electronic structure and electron-phonon coupling in TiH$$_2$$

DOE PAGES

Shanavas, Kavungal Veedu; Lindsay, Lucas R.; Parker, David S.

2016-06-15

Calculations using first principles methods and strong coupling theory are carried out to understand the electronic structure and superconductivity in cubic and tetragonal TiHmore » $$_2$$. A large electronic density of states at the Fermi level in the cubic phase arises from Ti-$$t_{2g}$$ states and leads to a structural instability against tetragonal distortion at low temperatures. However, constraining the in-plane lattice constants diminishes the energy gain associated with the tetragonal distortion, allowing the cubic phase to be stable at low temperatures. Furthermore, calculated phonon dispersions show decoupled acoustic and optic modes arising from Ti and H vibrations, respectively and frequencies of optic modes to be rather high. The cubic phase has a large electron-phonon coupling parameter $$\\lambda$$ and critical temperature of several K. Contribution of the hydrogen sublattice to $$\\lambda$$ is found to be small in this material, which we understand from strong coupling theory to be due to the small H-$s$ DOS at the Fermi level and high energy of hydrogen modes at the tetrahedral sites.« less

Underlying thermodynamics of pH-dependent allostery.

PubMed

Di Russo, Natali V; Martí, Marcelo A; Roitberg, Adrian E

2014-11-13

Understanding the effects of coupling protein protonation and conformational states is critical to the development of drugs targeting pH sensors and to the rational engineering of pH switches. In this work, we address this issue by performing a comprehensive study of the pH-regulated switch from the closed to the open conformation in nitrophorin 4 (NP4) that determines its pH-dependent activity. Our calculations show that D30 is the only amino acid that has two significantly different pKas in the open and closed conformations, confirming its critical role in regulating pH-dependent behavior. In addition, we describe the free-energy landscape of the conformational change as a function of pH, obtaining accurate estimations of free-energy barriers and equilibrium constants using different methods. The underlying thermodynamic model of the switch workings suggests the possibility of tuning the observed pKa only through the conformational equilibria, keeping the same conformation-specific pKas, as evidenced by the proposed K125L mutant. Moreover, coupling between the protonation and conformational equilibria results in efficient regulation and pH-sensing around physiological pH values only for some combinations of protonation and conformational equilibrium constants, placing constraints on their possible values and leaving a narrow space for protein molecular evolution. The calculations and analysis presented here are of general applicability and provide a guide as to how more complex systems can be studied, offering insight into how pH-regulated allostery works of great value for designing drugs that target pH sensors and for rational engineering of pH switches beyond the common histidine trigger.

Multiple reentrant phase transitions and triple points in Lovelock thermodynamics

NASA Astrophysics Data System (ADS)

Frassino, Antonia M.; Kubizňák, David; Mann, Robert B.; Simovic, Fil

2014-09-01

We investigate the effects of higher curvature corrections from Lovelock gravity on the phase structure of asymptotically AdS black holes, treating the cosmological constant as a thermodynamic pressure. We examine how various thermodynamic phenomena, such as Van der Waals behaviour, reentrant phase transitions (RPT), and tricritical points are manifest for U(1) charged black holes in Gauss-Bonnet and 3rd-order Lovelock gravities. We furthermore observe a new phenomenon of `multiple RPT' behaviour, in which for fixed pressure the small/large/small/large black hole phase transition occurs as the temperature of the system increases. We also find that when the higher-order Lovelock couplings are related in a particular way, a peculiar isolated critical point emerges for hyperbolic black holes and is characterized by non-standard critical exponents.

Monte Carlo study of the honeycomb structure of anthraquinone molecules on Cu(111)

NASA Astrophysics Data System (ADS)

Kim, Kwangmoo; Einstein, T. L.

2011-06-01

Using Monte Carlo calculations of the two-dimensional (2D) triangular lattice gas model, we demonstrate a mechanism for the spontaneous formation of honeycomb structure of anthraquinone (AQ) molecules on a Cu(111) plane. In our model long-range attractions play an important role, in addition to the long-range repulsions and short-range attractions proposed by Pawin, Wong, Kwon, and Bartels [ScienceSCIEAS0036-807510.1126/science.1129309 313, 961 (2006)]. We provide a global account of the possible combinations of long-range attractive coupling constants which lead to a honeycomb superstructure. We also provide the critical temperature of disruption of the honeycomb structure and compare the critical local coverage rate of AQ’s where the honeycomb structure starts to form with the experimental observations.

Relativistic force field: parametric computations of proton-proton coupling constants in (1)H NMR spectra.

PubMed

Kutateladze, Andrei G; Mukhina, Olga A

2014-09-05

Spin-spin coupling constants in (1)H NMR carry a wealth of structural information and offer a powerful tool for deciphering molecular structures. However, accurate ab initio or DFT calculations of spin-spin coupling constants have been very challenging and expensive. Scaling of (easy) Fermi contacts, fc, especially in the context of recent findings by Bally and Rablen (Bally, T.; Rablen, P. R. J. Org. Chem. 2011, 76, 4818), offers a framework for achieving practical evaluation of spin-spin coupling constants. We report a faster and more precise parametrization approach utilizing a new basis set for hydrogen atoms optimized in conjunction with (i) inexpensive B3LYP/6-31G(d) molecular geometries, (ii) inexpensive 4-31G basis set for carbon atoms in fc calculations, and (iii) individual parametrization for different atom types/hybridizations, not unlike a force field in molecular mechanics, but designed for the fc's. With the training set of 608 experimental constants we achieved rmsd <0.19 Hz. The methodology performs very well as we illustrate with a set of complex organic natural products, including strychnine (rmsd 0.19 Hz), morphine (rmsd 0.24 Hz), etc. This precision is achieved with much shorter computational times: accurate spin-spin coupling constants for the two conformers of strychnine were computed in parallel on two 16-core nodes of a Linux cluster within 10 min.

Effects of mucosal loading on vocal fold vibration.

PubMed

Tao, Chao; Jiang, Jack J

2009-06-01

A chain model was proposed in this study to examine the effects of mucosal loading on vocal fold vibration. Mucosal loading was defined as the loading caused by the interaction between the vocal folds and the surrounding tissue. In the proposed model, the vocal folds and the surrounding tissue were represented by a series of oscillators connected by a coupling spring. The lumped masses, springs, and dampers of the oscillators modeled the tissue properties of mass, stiffness, and viscosity, respectively. The coupling spring exemplified the tissue interactions. By numerically solving this chain model, the effects of mucosal loading on the phonation threshold pressure, phonation instability pressure, and energy distribution in a voice production system were studied. It was found that when mucosal loading is small, phonation threshold pressure increases with the damping constant R(r), the mass constant R(m), and the coupling constant R(mu) of mucosal loading but decreases with the stiffness constant R(k). Phonation instability pressure is also related to mucosal loading. It was found that phonation instability pressure increases with the coupling constant R(mu) but decreases with the stiffness constant R(k) of mucosal loading. Therefore, it was concluded that mucosal loading directly affects voice production.

Effects of mucosal loading on vocal fold vibration

NASA Astrophysics Data System (ADS)

Tao, Chao; Jiang, Jack J.

2009-06-01

A chain model was proposed in this study to examine the effects of mucosal loading on vocal fold vibration. Mucosal loading was defined as the loading caused by the interaction between the vocal folds and the surrounding tissue. In the proposed model, the vocal folds and the surrounding tissue were represented by a series of oscillators connected by a coupling spring. The lumped masses, springs, and dampers of the oscillators modeled the tissue properties of mass, stiffness, and viscosity, respectively. The coupling spring exemplified the tissue interactions. By numerically solving this chain model, the effects of mucosal loading on the phonation threshold pressure, phonation instability pressure, and energy distribution in a voice production system were studied. It was found that when mucosal loading is small, phonation threshold pressure increases with the damping constant Rr, the mass constant Rm, and the coupling constant Rμ of mucosal loading but decreases with the stiffness constant Rk. Phonation instability pressure is also related to mucosal loading. It was found that phonation instability pressure increases with the coupling constant Rμ but decreases with the stiffness constant Rk of mucosal loading. Therefore, it was concluded that mucosal loading directly affects voice production.

Sequences of extremal radially excited rotating black holes.

PubMed

Blázquez-Salcedo, Jose Luis; Kunz, Jutta; Navarro-Lérida, Francisco; Radu, Eugen

2014-01-10

In the Einstein-Maxwell-Chern-Simons theory the extremal Reissner-Nordström solution is no longer the single extremal solution with vanishing angular momentum, when the Chern-Simons coupling constant reaches a critical value. Instead a whole sequence of rotating extremal J=0 solutions arises, labeled by the node number of the magnetic U(1) potential. Associated with the same near horizon solution, the mass of these radially excited extremal solutions converges to the mass of the extremal Reissner-Nordström solution. On the other hand, not all near horizon solutions are also realized as global solutions.

Innovation and Entrepreneurship: Perspectives From Orthopedic Surgery.

PubMed

Campbell, Kevin J; Louie, Philip K; Khorsand, Derek A; Frisch, Nicholas B; Gerlinger, Tad L; Levine, Brett R

2018-05-01

Orthopedic surgeons are tasked with treating complex patients while employing critical surgical skills, clinical knowledge, and new technologies. The constant inundation of information, coupled with hours in the hospital setting, provides unique perspectives on various aspects of how health care is delivered, thereby creating a milieu ripe for innovation. The rigors of an orthopedic career make it challenging for physicians to translate an idea into a great product. Through the authors' experiences at a tertiary orthopedic practice, they review the process of taking an idea from concept to fruition. [Orthopedics. 2018; 41(3):135-140.]. Copyright 2018, SLACK Incorporated.

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

NASA Astrophysics Data System (ADS)

Demissie, Taye B.

2017-11-01

The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules containing 29Si, 73Ge, 119Sn, and 207Pb [X(CCMe)4, Me2X(CCMe)2, and Me3XCCH] are presented. The results are obtained from non-relativistic as well as two- and four-component relativistic density functional theory (DFT) calculations. The scalar and spin-orbit relativistic contributions as well as the total relativistic corrections are determined. The main relativistic effect in these molecules is not due to spin-orbit coupling but rather to the scalar relativistic contraction of the s-shells. The correlation between the calculated and experimental indirect spin-spin coupling constants showed that the four-component relativistic density functional theory (DFT) approach using the Perdew's hybrid scheme exchange-correlation functional (PBE0; using the Perdew-Burke-Ernzerhof exchange and correlation functionals) gives results in good agreement with experimental values. The indirect spin-spin coupling constants calculated using the spin-orbit zeroth order regular approximation together with the hybrid PBE0 functional and the specially designed J-coupling (JCPL) basis sets are in good agreement with the results obtained from the four-component relativistic calculations. For the coupling constants involving the heavy atoms, the relativistic corrections are of the same order of magnitude compared to the non-relativistically calculated results. Based on the comparisons of the calculated results with available experimental values, the best results for all the chemical shifts and non-existing indirect spin-spin coupling constants for all the molecules are reported, hoping that these accurate results will be used to benchmark future DFT calculations. The present study also demonstrates that the four-component relativistic DFT method has reached a level of maturity that makes it a convenient and accurate tool to calculate indirect spin-spin coupling constants of "large" molecular systems involving heavy atoms.

Spin-oscillator model for the unzipping of biomolecules by mechanical force.

PubMed

Prados, A; Carpio, A; Bonilla, L L

2012-08-01

A spin-oscillator system models unzipping of biomolecules (such as DNA, RNA, or proteins) subject to an external force. The system comprises a macroscopic degree of freedom, represented by a one-dimensional oscillator, and internal degrees of freedom, represented by Glauber spins with nearest-neighbor interaction and a coupling constant proportional to the oscillator position. At a critical value F(c) of an applied external force F, the oscillator rest position (order parameter) changes abruptly and the system undergoes a first-order phase transition. When the external force is cycled at different rates, the extension given by the oscillator position exhibits a hysteresis cycle at high loading rates, whereas it moves reversibly over the equilibrium force-extension curve at very low loading rates. Under constant force, the logarithm of the residence time at the stable and metastable oscillator rest position is proportional to F-F(c) as in an Arrhenius law.

DOE Office of Scientific and Technical Information (OSTI.GOV)

San Fabián, J.; Omar, S.; García de la Vega, J. M., E-mail: garcia.delavega@uam.es

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP.more » Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.« less

Interstate vibronic coupling constants between electronic excited states for complex molecules

NASA Astrophysics Data System (ADS)

Fumanal, Maria; Plasser, Felix; Mai, Sebastian; Daniel, Chantal; Gindensperger, Etienne

2018-03-01

In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is applied to get access to the interstate vibronic coupling constants at the time-dependent density functional theory level through the overlap integrals between excited-state adiabatic auxiliary wavefunctions. We discuss the advantages of such method and its potential for future applications to address complex systems, in particular, those where multiple electronic states are energetically closely lying and interact. We apply the protocol to the study of prototype rhenium carbonyl complexes [Re(CO)3(N,N)(L)]n+ for which non-adiabatic quantum dynamics within the linear vibronic coupling model and including spin-orbit coupling have been reported recently.

Discrete breathers for a discrete nonlinear Schrödinger ring coupled to a central site.

PubMed

Jason, Peter; Johansson, Magnus

2016-01-01

We examine the existence and properties of certain discrete breathers for a discrete nonlinear Schrödinger model where all but one site are placed in a ring and coupled to the additional central site. The discrete breathers we focus on are stationary solutions mainly localized on one or a few of the ring sites and possibly also the central site. By numerical methods, we trace out and study the continuous families the discrete breathers belong to. Our main result is the discovery of a split bifurcation at a critical value of the coupling between neighboring ring sites. Below this critical value, families form closed loops in a certain parameter space, implying that discrete breathers with and without central-site occupation belong to the same family. Above the split bifurcation the families split up into several separate ones, which bifurcate with solutions with constant ring amplitudes. For symmetry reasons, the families have different properties below the split bifurcation for even and odd numbers of sites. It is also determined under which conditions the discrete breathers are linearly stable. The dynamics of some simpler initial conditions that approximate the discrete breathers are also studied and the parameter regimes where the dynamics remain localized close to the initially excited ring site are related to the linear stability of the exact discrete breathers.

Predicting heterocyclic ring coupling constants through a conformational search of tetra-O-methyl-(+)-catechin

Treesearch

Fred L. Tobiason; Richard W. Hemingway

1994-01-01

A GMMX conformational search routine gives a family of conformations that reflects the Boltzmann-averaged heterocyclic ring conformation as evidenced by accurate prediction of all three coupling constants observed for tetra-O-methyl-(+)-catechin.

Predicting heterocyclic ring coupling constants through a conformational search of tetra-o-methyl-(+)-catechin

Treesearch

Fred L. Tobiason; Richard w. Hemingway

1994-01-01

A GMMXe conformational search routine gives a family a conformations that reflects the boltzmann-averaged heterocyclic ring conformation as evidence by accurate prediction of all three coupling constants observed for tetra-O-methyl-(+)-catechin.

Fault stability under conditions of variable normal stress

USGS Publications Warehouse

Dieterich, J.H.; Linker, M.F.

1992-01-01

The stability of fault slip under conditions of varying normal stress is modelled as a spring and slider system with rate- and state-dependent friction. Coupling of normal stress to shear stress is achieved by inclining the spring at an angle, ??, to the sliding surface. Linear analysis yields two conditions for unstable slip. The first, of a type previously identified for constant normal stress systems, results in instability if stiffness is below a critical value. Critical stiffness depends on normal stress, constitutive parameters, characteristic sliding distance and the spring angle. Instability of the first type is possible only for velocity-weakening friction. The second condition yields instability if spring angle ?? <-cot-1??ss, where ??ss is steady-state sliding friction. The second condition can arise under conditions of velocity strengthening or weakening. Stability fields for finite perturbations are investigated by numerical simulation. -Authors

Boson mapping techniques applied to constant gauge fields in QCD

NASA Technical Reports Server (NTRS)

Hess, Peter Otto; Lopez, J. C.

1995-01-01

Pairs of coordinates and derivatives of the constant gluon modes are mapped to new gluon-pair fields and their derivatives. Applying this mapping to the Hamiltonian of constant gluon fields results for large coupling constants into an effective Hamiltonian which separates into one describing a scalar field and another one for a field with spin two. The ground state is dominated by pairs of gluons coupled to color and spin zero with slight admixtures of color zero and spin two pairs. As color group we used SU(2).

Perpetual motion and driven dynamics of a mobile impurity in a quantum fluid

NASA Astrophysics Data System (ADS)

Lychkovskiy, O.

2015-04-01

We study the dynamics of a mobile impurity in a quantum fluid at zero temperature. Two related settings are considered. In the first setting, the impurity is injected in the fluid with some initial velocity v0, and we are interested in its velocity at infinite time, v∞. We derive a rigorous upper bound on | v0-v∞| for initial velocities smaller than the generalized critical velocity. In the limit of vanishing impurity-fluid coupling, this bound amounts to v∞=v0 , which can be regarded as a rigorous proof of the Landau criterion of superfluidity. In the case of a finite coupling, the velocity of the impurity can drop, but not to zero; the bound quantifies the maximal possible drop. In the second setting, a small constant force is exerted upon the impurity. We argue that two distinct dynamical regimes exist—backscattering oscillations of the impurity velocity and saturation of the velocity without oscillations. For fluids with vc L=vs (where vc L and vs are the Landau critical velocity and sound velocity, respectively), the latter regime is realized. For fluids with vc L

Vicinal fluorine-fluorine coupling constants: Fourier analysis.

PubMed

San Fabián, J; Westra Hoekzema, A J A

2004-10-01

Stereochemical dependences of vicinal fluorine-fluorine nuclear magnetic resonance coupling constants (3JFF) have been studied with the multiconfigurational self-consistent field in the restricted active space approach, with the second-order polarization propagator approximation (SOPPA), and with density functional theory. The SOPPA results show the best overall agreement with experimental couplings. The relationship with the dihedral angle between the coupled fluorines has been studied by Fourier analysis, the result is very different from that of proton-proton couplings. The Fourier coefficients do not resemble those of a typical Karplus equation. The four nonrelativistic contributions to the coupling constants of 1,2-difluoroethane configurations have been studied separately showing that up to six Fourier coefficients are required to reproduce the calculated values satisfactorily. Comparison with Fourier coefficients for matching hydrogen fluoride dimer configurations suggests that the higher order Fourier coefficients (Cn> or =3) originate mainly from through-space Fermi contact interaction. The through-space interaction is the main reason 3JFF do not follow the Karplus equation. (c) 2004 American Institute of Physics

Vicinal fluorine-fluorine coupling constants: Fourier analysis

NASA Astrophysics Data System (ADS)

San Fabián, J.; Westra Hoekzema, A. J. A.

2004-10-01

Stereochemical dependences of vicinal fluorine-fluorine nuclear magnetic resonance coupling constants (3JFF) have been studied with the multiconfigurational self-consistent field in the restricted active space approach, with the second-order polarization propagator approximation (SOPPA), and with density functional theory. The SOPPA results show the best overall agreement with experimental couplings. The relationship with the dihedral angle between the coupled fluorines has been studied by Fourier analysis, the result is very different from that of proton-proton couplings. The Fourier coefficients do not resemble those of a typical Karplus equation. The four nonrelativistic contributions to the coupling constants of 1,2-difluoroethane configurations have been studied separately showing that up to six Fourier coefficients are required to reproduce the calculated values satisfactorily. Comparison with Fourier coefficients for matching hydrogen fluoride dimer configurations suggests that the higher order Fourier coefficients (Cn⩾3) originate mainly from through-space Fermi contact interaction. The through-space interaction is the main reason 3JFF do not follow the Karplus equation.

Ghost busting: PT-symmetric interpretation of the Lee model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bender, Carl M.; Brandt, Sebastian F.; Chen, J.-H.

2005-01-15

The Lee model was introduced in the 1950s as an elementary quantum field theory in which mass, wave function, and charge renormalization could be carried out exactly. In early studies of this model it was found that there is a critical value of g{sup 2}, the square of the renormalized coupling constant, above which g{sub 0}{sup 2}, the square of the unrenormalized coupling constant, is negative. Thus, for g{sup 2} larger than this critical value, the Hamiltonian of the Lee model becomes non-Hermitian. It was also discovered that in this non-Hermitian regime a new state appears whose norm is negative.more » This state is called a ghost state. It has always been assumed that in this ghost regime the Lee model is an unacceptable quantum theory because unitarity appears to be violated. However, in this regime while the Hamiltonian is not Hermitian, it does possess PT symmetry. It has recently been discovered that a non-Hermitian Hamiltonian having PT symmetry may define a quantum theory that is unitary. The proof of unitarity requires the construction of a new time-independent operator called C. In terms of C one can define a new inner product with respect to which the norms of the states in the Hilbert space are positive. Furthermore, it has been shown that time evolution in such a theory is unitary. In this paper the C operator for the Lee model in the ghost regime is constructed in the V/N{theta} sector. It is then shown that the ghost state has a positive norm and that the Lee model is an acceptable unitary quantum field theory for all values of g{sup 2}.« less

Quark masses and strong coupling constant in 2+1 flavor QCD

DOE PAGES

Maezawa, Y.; Petreczky, P.

2016-08-30

We present a determination of the strange, charm and bottom quark masses as well as the strong coupling constant in 2+1 flavor lattice QCD simulations using highly improved staggered quark action. The ratios of the charm quark mass to the strange quark mass and the bottom quark mass to the charm quark mass are obtained from the meson masses calculated on the lattice and found to be mc/ms = 11.877(91) and mb/mc = 4.528(57) in the continuum limit. We also determine the strong coupling constant and the charm quark mass using the moments of pseudoscalar charmonium correlators: α s(μ =more » m c) = 0.3697(85) and mc(μ = mc) = 1.267(12) GeV. Our result for αs corresponds to the determination of the strong coupling constant at the lowest energy scale so far and is translated to the value α s(μ = M Z, n f = 5) = 0.11622(84).« less

Renormalization of Supersymmetric QCD on the Lattice

NASA Astrophysics Data System (ADS)

Costa, Marios; Panagopoulos, Haralambos

2018-03-01

We perform a pilot study of the perturbative renormalization of a Supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider Supersymmetric N=1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves theWilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naive discretization. The gauge group that we consider is SU(Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α, are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (ZΨ), gluon (Zu), gluino (Zλ), squark (ZA±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

Supersymmetric QCD on the lattice: An exploratory study

NASA Astrophysics Data System (ADS)

Costa, M.; Panagopoulos, H.

2017-08-01

We perform a pilot study of the perturbative renormalization of a supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider supersymmetric N =1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves the Wilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naïve discretization. The gauge group that we consider is S U (Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α , are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (Zψ), gluon (Zu), gluino (Zλ), squark (ZA ±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

Sigma meson in vacuum and nuclear matter

NASA Astrophysics Data System (ADS)

Menchaca-Maciel, M. C.; Morones-Ibarra, J. R.

2013-04-01

We have obtained the value of the interaction constant g σππ that adjusts the values obtained in the E791 Collaboration at Fermilab and BES Collaboration at the Beijing Electron Positron Collider experiments. To get this we have used the concept of critical width to make compatible the parameters obtained from the Breit-Wigner formula and those obtained from the density function. Also, the total width and effective mass modification of the sigma meson in nuclear matter has been studied in the Walecka model, assuming that the sigma couples to a pair of nucleon-antinucleon states and to particle-hole states, including the in-medium effect of sigma-omega mixing. We have considered, for completeness, the coupling of sigma to two virtual pions. We have found that the sigma meson mass decreases with respect to its value in vacuum and that the contribution of the sigma-omega mixing effect on the mass shift is relevant.

Experimental Study of the Exciton Gas-Liquid Transition in Coupled Quantum Wells.

PubMed

Misra, Subhradeep; Stern, Michael; Joshua, Arjun; Umansky, Vladimir; Bar-Joseph, Israel

2018-01-26

We study the exciton gas-liquid transition in GaAs/AlGaAs coupled quantum wells. Below a critical temperature, T_{C}=4.8  K, and above a threshold laser power density the system undergoes a phase transition into a liquid state. We determine the density-temperature phase diagram over the temperature range 0.1-4.8 K. We find that the latent heat increases linearly with temperature at T≲1.1  K, similarly to a Bose-Einstein condensate transition, and becomes constant at 1.1≲T<4.8  K. Resonant Rayleigh scattering measurements reveal that the disorder in the sample is strongly suppressed and the diffusion coefficient sharply increases with decreasing temperature at T

Experimental Study of the Exciton Gas-Liquid Transition in Coupled Quantum Wells

NASA Astrophysics Data System (ADS)

Misra, Subhradeep; Stern, Michael; Joshua, Arjun; Umansky, Vladimir; Bar-Joseph, Israel

2018-01-01

We study the exciton gas-liquid transition in GaAs /AlGaAs coupled quantum wells. Below a critical temperature, TC=4.8 K , and above a threshold laser power density the system undergoes a phase transition into a liquid state. We determine the density-temperature phase diagram over the temperature range 0.1-4.8 K. We find that the latent heat increases linearly with temperature at T ≲1.1 K , similarly to a Bose-Einstein condensate transition, and becomes constant at 1.1 ≲T <4.8 K . Resonant Rayleigh scattering measurements reveal that the disorder in the sample is strongly suppressed and the diffusion coefficient sharply increases with decreasing temperature at T

Neoproterozoic 'snowball Earth' simulations with a coupled climate/ice-sheet model.

PubMed

Hyde, W T; Crowley, T J; Baum, S K; Peltier, W R

2000-05-25

Ice sheets may have reached the Equator in the late Proterozoic era (600-800 Myr ago), according to geological and palaeomagnetic studies, possibly resulting in a 'snowball Earth'. But this period was a critical time in the evolution of multicellular animals, posing the question of how early life survived under such environmental stress. Here we present computer simulations of this unusual climate stage with a coupled climate/ice-sheet model. To simulate a snowball Earth, we use only a reduction in the solar constant compared to present-day conditions and we keep atmospheric CO2 concentrations near present levels. We find rapid transitions into and out of full glaciation that are consistent with the geological evidence. When we combine these results with a general circulation model, some of the simulations result in an equatorial belt of open water that may have provided a refugium for multicellular animals.

Silicon-based antenna-coupled polarization-sensitive millimeter-wave bolometer arrays for cosmic microwave background instruments

NASA Astrophysics Data System (ADS)

Rostem, Karwan; Ali, Aamir; Appel, John W.; Bennett, Charles L.; Brown, Ari; Chang, Meng-Ping; Chuss, David T.; Colazo, Felipe A.; Costen, Nick; Denis, Kevin L.; Essinger-Hileman, Tom; Hu, Ron; Marriage, Tobias A.; Moseley, Samuel H.; Stevenson, Thomas R.; U-Yen, Kongpop; Wollack, Edward J.; Xu, Zhilei

2016-07-01

We describe feedhorn-coupled polarization-sensitive detector arrays that utilize monocrystalline silicon as the dielectric substrate material. Monocrystalline silicon has a low-loss tangent and repeatable dielectric constant, characteristics that are critical for realizing efficient and uniform superconducting microwave circuits. An additional advantage of this material is its low specific heat. In a detector pixel, two Transition-Edge Sensor (TES) bolometers are antenna-coupled to in-band radiation via a symmetric planar orthomode transducer (OMT). Each orthogonal linear polarization is coupled to a separate superconducting microstrip transmission line circuit. On-chip filtering is employed to both reject out-of-band radiation from the upper band edge to the gap frequency of the niobium superconductor, and to flexibly define the bandwidth for each TES to meet the requirements of the application. The microwave circuit is compatible with multi-chroic operation. Metalized silicon platelets are used to define the backshort for the waveguide probes. This micro-machined structure is also used to mitigate the coupling of out-of-band radiation to the microwave circuit. At 40 GHz, the detectors have a measured efficiency of ˜90%. In this paper, we describe the development of the 90 GHz detector arrays that will be demonstrated using the Cosmology Large Angular Scale Surveyor (CLASS) ground-based telescope.

Magneto-acoustic study near the quantum critical point of the frustrated quantum antiferromagnet Cs{sub 2}CuCl{sub 4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cong, P. T., E-mail: t.pham@hzdr.de; Physics Institute, Goethe University Frankfurt, D-60438 Frankfurt am Main; Postulka, L.

2016-10-14

Magneto-acoustic investigations of the frustrated triangular-lattice antiferromagnet Cs{sub 2}CuCl{sub 4} were performed for the longitudinal modes c{sub 11} and c{sub 33} in magnetic fields along the a-axis. The temperature dependence of the sound velocity at zero field shows a mild softening at low temperature and displays a small kink-like anomaly at T{sub N}. Isothermal measurements at T < T{sub N} of the sound attenuation α reveal two closely spaced features of different characters on approaching the material's quantum-critical point (QCP) at B{sub s} ≈ 8.5 T for B || a. The peak at slightly lower fields remains sharp down to the lowest temperaturemore » and can be attributed to the ordering temperature T{sub N}(B). The second anomaly, which is rounded and which becomes reduced in size upon cooling, is assigned to the material's spin-liquid properties preceding the long-range antiferromagnetic ordering with decreasing temperature. These two features merge upon cooling suggesting a coincidence at the QCP. The elastic constant at lowest temperatures of our experiment at 32 mK can be well described by a Landau free energy model with a very small magnetoelastic coupling constant G/k{sub B} ≈ 2.8 K. The applicability of this classical model indicates the existence of a small gap in the magnetic excitation spectrum which drives the system away from quantum criticality.« less

Coupling groundwater and riparian vegetation models to assess effects of reservoir releases

USGS Publications Warehouse

Springer, Abraham E.; Wright, Julie M.; Shafroth, Patrick B.; Stromberg, Juliet C.; Patten, Duncan T.

1999-01-01

Although riparian areas in the arid southwestern United States are critical for maintaining species diversity, their extent and health have been declining since Euro‐American settlement. The purpose of this study was to develop a methodology to evaluate the potential for riparian vegetation restoration and groundwater recharge. A numerical groundwater flow model was coupled with a conceptual riparian vegetation model to predict hydrologic conditions favorable to maintaining riparian vegetation downstream of a reservoir. A Geographic Information System (GIS) was used for this one‐way coupling. Constant and seasonally varying releases from the dam were simulated using volumes anticipated to be permitted by a regional water supplier. Simulations indicated that seasonally variable releases would produce surface flow 5.4–8.5 km below the dam in a previously dry reach. Using depth to groundwater simulations from the numerical flow model with conceptual models of depths to water necessary for maintenance of riparian vegetation, the GIS analysis predicted a 5‐ to 6.5‐fold increase in the area capable of sustaining riparian vegetation.

Phenomenological analysis of thermal hysteresis in Ni-Mn-Ga Heusler alloys

NASA Astrophysics Data System (ADS)

Zagrebin, M. A.; Sokolovskiy, V. V.; Buchelnikov, V. D.

2018-05-01

The manipulation of thermal hysteresis in Ni-Mn-Ga Heusler alloys with coupled magnetostructural phase transition is studied theoretically using the Landau theory, including magnetic, elastic and crystal lattice modulation order parameters as well as an external magnetic field. It is shown that for the assigned combination of phenomenological parameters, in the phase diagrams, the Austenite-Martensite first-order phase transition has a finite (critical) point in which the thermal hysteresis is disappeared. Moreover, this point depends on the relation between modulation and elastic constants as well as on the magnetic field. Obtained results have been compared with other theoretical end experimental data.

Electrical Coupling Between Glial Cells in the Rat Retina

PubMed Central

Ceelen, Paul W.; Lockridge, Amber; Newman, Eric A.

2008-01-01

The strength of electrical coupling between retinal glial cells was quantified with simultaneous whole-cell current-clamp recordings from astrocyte–astrocyte, astrocyte–Müller cell, and Müller cell–Müller cell pairs in the acutely isolated rat retina. Experimental results were fit and space constants determined using a resistive model of the glial cell network that assumed a homogeneous two-dimensional glial syncytium. The effective space constant (the distance from the point of stimulation to where the voltage falls to 1/e) equaled 12.9, 6.2, and 3.7 µm, respectively for astrocyte–astrocyte, astrocyte–Müller cell, and Müller cell–Müller cell coupling. The addition of 1 mM Ba2+ had little effect on network space constants, while 0.5 mM octanol shortened the space constants to 4.7, 4.4, and 2.6 µm for the three types of coupling. For a given distance separating cell pairs, the strength of coupling showed considerable variability. This variability in coupling strength was reproduced accurately by a second resistive model of the glial cell network (incorporating discrete astrocytes spaced at varying distances from each other), demonstrating that the variability was an intrinsic property of the glial cell network. Coupling between glial cells in the retina may permit the intercellular spread of ions and small molecules, including messengers mediating Ca2+ wave propagation, but it is too weak to carry significant K+ spatial buffer currents. PMID:11424187

Constraints on the {omega}- and {sigma}-meson coupling constants with dibaryons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faessler, A.; Buchmann, A.J.; Krivoruchenko, M.I.

The effect of narrow dibaryon resonances on basic nuclear matter properties and on the structure of neutron stars is investigated in mean-field theory and in relativistic Hartree approximation. The existence of massive neutron stars imposes constraints on the coupling constants of the {omega} and {sigma} mesons with dibaryons. In the allowed region of the parameter space of the coupling constants, a Bose condensate of the light dibaryon candidates d{sub 1}(1920) and d{sup {prime}}(2060) is stable against compression. This proves the stability of the ground state of heterophase nuclear matter with a Bose condensate of light dibaryons. {copyright} {ital 1997} {italmore » The American Physical Society}« less

Phases of a fermionic model with chiral condensates and Cooper pairs in 1+1 dimensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mihaila, Bogdan; Blagoev, Krastan B.; MIND Institute, Albuquerque, New Mexico 87131

2006-01-01

We study the phase structure of a 4-fermi model with three bare coupling constants, which potentially has three types of bound states. This model is a generalization of the model discussed previously by [A. Chodos, F. Cooper, W. Mao, H. Minakata, and A. Singh, Phys. Rev. D 61, 045011 (2000).], which contained both chiral condensates and Cooper pairs. For this generalization we find that there are two independent renormalized coupling constants which determine the phase structure at finite density and temperature. We find that the vacuum can be in one of three distinct phases depending on the value of thesemore » two renormalized coupling constants.« less

Quantum-gravity predictions for the fine-structure constant

NASA Astrophysics Data System (ADS)

Eichhorn, Astrid; Held, Aaron; Wetterich, Christof

2018-07-01

Asymptotically safe quantum fluctuations of gravity can uniquely determine the value of the gauge coupling for a large class of grand unified models. In turn, this makes the electromagnetic fine-structure constant calculable. The balance of gravity and matter fluctuations results in a fixed point for the running of the gauge coupling. It is approached as the momentum scale is lowered in the transplanckian regime, leading to a uniquely predicted value of the gauge coupling at the Planck scale. The precise value of the predicted fine-structure constant depends on the matter content of the grand unified model. It is proportional to the gravitational fluctuation effects for which computational uncertainties remain to be settled.

A novel constant-force scanning probe incorporating mechanical-magnetic coupled structures.

PubMed

Wang, Hongxi; Zhao, Jian; Gao, Renjing; Yang, Yintang

2011-07-01

A one-dimensional scanning probe with constant measuring force is designed and fabricated by utilizing the negative stiffness of the magnetic coupled structure, which mainly consists of the magnetic structure, the parallel guidance mechanism, and the pre-stressed spring. Based on the theory of material mechanics and the equivalent surface current model for computing the magnetic force, the analytical model of the scanning probe subjected to multi-forces is established, and the nonlinear relationship between the measuring force and the probe displacement is obtained. The practicability of introducing magnetic coupled structure in the constant-force probe is validated by the consistency of the results in numerical simulation and experiments.

Holographic superconductivity from higher derivative theory

NASA Astrophysics Data System (ADS)

Wu, Jian-Pin; Liu, Peng

2017-11-01

We construct a 6 derivative holographic superconductor model in the 4-dimensional bulk spacetimes, in which the normal state describes a quantum critical (QC) phase. The phase diagram (γ1 ,Tˆc) and the condensation as the function of temperature are worked out numerically. We observe that with the decrease of the coupling parameter γ1, the critical temperature Tˆc decreases and the formation of charged scalar hair becomes harder. We also calculate the optical conductivity. An appealing characteristic is a wider extension of the superconducting energy gap, comparing with that of 4 derivative theory. It is expected that this phenomena can be observed in the real materials of high temperature superconductor. Also the Homes' law in our present models with 4 and 6 derivative corrections is explored. We find that in certain range of parameters γ and γ1, the experimentally measured value of the universal constant C in Homes' law can be obtained.

Quantum and spectral properties of the Labyrinth model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takahashi, Yuki, E-mail: takahasy@math.uci.edu

2016-06-15

We consider the Labyrinth model, which is a two-dimensional quasicrystal model. We show that the spectrum of this model, which is known to be a product of two Cantor sets, is an interval for small values of the coupling constant. We also consider the density of states measure of the Labyrinth model and show that it is absolutely continuous with respect to Lebesgue measure for almost all values of coupling constants in the small coupling regime.

Effective potential of the three-dimensional Ising model: The pseudo-ɛ expansion study

NASA Astrophysics Data System (ADS)

Sokolov, A. I.; Kudlis, A.; Nikitina, M. A.

2017-08-01

The ratios R2k of renormalized coupling constants g2k that enter the effective potential and small-field equation of state acquire the universal values at criticality. They are calculated for the three-dimensional scalar λϕ4 field theory (3D Ising model) within the pseudo-ɛ expansion approach. Pseudo-ɛ expansions for the critical values of g6, g8, g10, R6 =g6 / g42, R8 =g8 / g43 and R10 =g10 / g44 originating from the five-loop renormalization group (RG) series are derived. Pseudo-ɛ expansions for the sextic coupling have rapidly diminishing coefficients, so addressing Padé approximants yields proper numerical results. Use of Padé-Borel-Leroy and conformal mapping resummation techniques further improves the accuracy leading to the values R6* = 1.6488 and R6* = 1.6490 which are in a brilliant agreement with the result of advanced lattice calculations. For the octic coupling the numerical structure of the pseudo-ɛ expansions is less favorable. Nevertheless, the conform-Borel resummation gives R8* = 0.868, the number being close to the lattice estimate R8* = 0.871 and compatible with the result of 3D RG analysis R8* = 0.857. Pseudo-ɛ expansions for R10* and g10* are also found to have much smaller coefficients than those of the original RG series. They remain, however, fast growing and big enough to prevent obtaining fair numerical estimates.

Excitonic instability in optically pumped three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Pertsova, Anna; Balatsky, Alexander V.

2018-02-01

Recently it was suggested that transient excitonic instability can be realized in optically pumped two-dimensional (2D) Dirac materials (DMs), such as graphene and topological insulator surface states. Here we discuss the possibility of achieving a transient excitonic condensate in optically pumped three-dimensional (3D) DMs, such as Dirac and Weyl semimetals, described by nonequilibrium chemical potentials for photoexcited electrons and holes. Similar to the equilibrium case with long-range interactions, we find that for pumped 3D DMs with screened Coulomb potential two possible excitonic phases exist, an excitonic insulator phase and the charge density wave phase originating from intranodal and internodal interactions, respectively. In the pumped case, the critical coupling for excitonic instability vanishes; therefore the two phases coexist for arbitrarily weak coupling strengths. The excitonic gap in the charge density wave phase is always the largest one. The competition between screening effects and the increase of the density of states with optical pumping results in a rich phase diagram for the transient excitonic condensate. Based on the static theory of screening, we find that under certain conditions the value of the dimensionless coupling constant screening in 3D DMs can be weaker than in 2D DMs. Furthermore, we identify the signatures of the transient excitonic condensate that could be probed by scanning tunneling spectroscopy, photoemission, and optical conductivity measurements. Finally, we provide estimates of critical temperatures and excitonic gaps for existing and hypothetical 3D DMs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

AlHallak, M.; Chamoun, N.; Physikalisches Institut der Universität Bonn,Nußalle 12, D-53115 Bonn

We present a model of power law inflation generated by variation of the strong coupling constant. We then extend the model to two varying coupling constants which leads to a potential consisting of a linear combination of exponential terms. Some variants of the latter may be self-consistent and can accommodate the experimental data of the Planck 2015 and other recent experiments.

Epoxidation with Possibilities: Discovering Stereochemistry in Organic Chemistry via Coupling Constants

ERIC Educational Resources Information Center

Treadwell, Edward M.; Yan, Zhiqing; Xiao, Xiao

2017-01-01

A one-day laboratory epoxidation experiment, requiring no purification, is described, wherein the students are given an "unknown" stereoisomer of 3-hexen-1-ol, and use [superscript 1]H NMR coupling constants to determine the stereochemistry of their product. From this they work backward to determine the stereochemistry of their starting…

Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar; Sauer, Stephan P. A., E-mail: sauer@kiku.dk

2014-10-21

We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the {sup 1}J(C–H) coupling constant of CH{sub 4} using a decomposition into contributions from localized molecular orbitals and compare with the {sup 1}J(N–H) coupling constant in NH{sub 3}. In particular, we discuss the well known fact that uncorrelated coupled Hartree-Fock (CHF) calculations are not able to reproduce the UDS in methane. For this purpose we have implemented for the first time a localized molecular orbital analysis for the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes—SOPPA(CCSD) in the DALTON program. Comparing themore » changes in the localized orbital contributions at the correlated SOPPA and SOPPA(CCSD) levels and at the uncorrelated CHF level, we find that the latter overestimates the effect of stretching the bond between the coupled atoms on the contribution to the coupling from the localized bonding orbital between these atoms. This disturbs the subtle balance between the molecular orbital contributions, which lead to the UDS in methane.« less

Cosmological dynamics with non-minimally coupled scalar field and a constant potential function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hrycyna, Orest; Szydłowski, Marek, E-mail: orest.hrycyna@ncbj.gov.pl, E-mail: marek.szydlowski@uj.edu.pl

2015-11-01

Dynamical systems methods are used to investigate global behaviour of the spatially flat Friedmann-Robertson-Walker cosmological model in gravitational theory with a non-minimally coupled scalar field and a constant potential function. We show that the system can be reduced to an autonomous three-dimensional dynamical system and additionally is equipped with an invariant manifold corresponding to an accelerated expansion of the universe. Using this invariant manifold we find an exact solution of the reduced dynamics. We investigate all solutions for all admissible initial conditions using theory of dynamical systems to obtain a classification of all evolutional paths. The right-hand sides of themore » dynamical system depend crucially on the value of the non-minimal coupling constant therefore we study bifurcation values of this parameter under which the structure of the phase space changes qualitatively. We found a special bifurcation value of the non-minimal coupling constant which is distinguished by dynamics of the model and may suggest some additional symmetry in matter sector of the theory.« less

Rotational Spectra and Nuclear Quadrupole Coupling Constants of Iodoimidazoles

NASA Astrophysics Data System (ADS)

Cooper, Graham A.; Anderson, Cara J.; Medcraft, Chris; Legon, Anthony; Walker, Nick

2017-06-01

The microwave spectra of two isomers of iodoimidazole have been recorded and assigned with resolution of their nuclear quadrupole coupling constants. These constants have been analysed in terms of the conjugation between the lone pairs on the iodine atom and the aromatic π-bonding system, and the effect of this conjugation on the distribution of π-electron density in the ring. A comparison of these properties has been made between iodoimidazole and other 5- and 6-membered aromatic rings bonded to halogen atoms.

Two-slot coiled coaxial cable resonator: reaching critical coupling at a reduced number of coils.

PubMed

Hefferman, Gerald; Chen, Zhen; Wei, Tao

2014-11-01

This paper reports the experimental demonstration of a coiled coaxial cable resonator capable of meeting the critical coupling condition using a reduced number of coils relative to previously reported coiled resonators. By introducing a second slot along the length of the device, a two-slot coiled coaxial cable resonator was fabricated and critical coupling observed at 22 turns. An additional device with one-slot, but otherwise identically constructed, was also fabricated. After 44 turns, the one-slot device had yet to reach critical coupling. An ultrahigh signal-to-noise ratio (greater than 70 dB) was observed at critical coupling of the two-slot device. This reduction in number of slots necessary to reach critical coupling, and the corresponding reduction of physical length of the device, makes this demonstration of the control of critical coupling a potentially important step towards the successful application of coiled coaxial cable resonators to microwave communication and robust sensing applications.

Investigations of thickness-shear mode elastic constant and damping of shunted piezoelectric materials with a coupling resonator

NASA Astrophysics Data System (ADS)

Hu, Ji-Ying; Li, Zhao-Hui; Sun, Yang; Li, Qi-Hu

2016-12-01

Shear-mode piezoelectric materials have been widely used to shunt the damping of vibrations where utilizing surface or interface shear stresses. The thick-shear mode (TSM) elastic constant and the mechanical loss factor can change correspondingly when piezoelectric materials are shunted to different electrical circuits. This phenomenon makes it possible to control the performance of a shear-mode piezoelectric damping system through designing the shunt circuit. However, due to the difficulties in directly measuring the TSM elastic constant and the mechanical loss factor of piezoelectric materials, the relationships between those parameters and the shunt circuits have rarely been investigated. In this paper, a coupling TSM electro-mechanical resonant system is proposed to indirectly measure the variations of the TSM elastic constant and the mechanical loss factor of piezoelectric materials. The main idea is to transform the variations of the TSM elastic constant and the mechanical loss factor into the changes of the easily observed resonant frequency and electrical quality factor of the coupling electro-mechanical resonator. Based on this model, the formular relationships are set up theoretically with Mason equivalent circuit method and they are validated with finite element (FE) analyses. Finally, a prototype of the coupling electro-mechanical resonator is fabricated with two shear-mode PZT5A plates to investigate the TSM elastic constants and the mechanical loss factors of different circuit-shunted cases of the piezoelectric plate. Both the resonant frequency shifts and the bandwidth changes observed in experiments are in good consistence with the theoretical and FE analyses under the same shunt conditions. The proposed coupling resonator and the obtained relationships are validated with but not limited to PZT5A. Project supported by the National Defense Foundation of China (Grant No. 9149A12050414JW02180).

Conformist-contrarian interactions and amplitude dependence in the Kuramoto model

NASA Astrophysics Data System (ADS)

Lohe, M. A.

2014-11-01

We derive exact formulas for the frequency of synchronized oscillations in Kuramoto models with conformist-contrarian interactions, and determine necessary conditions for synchronization to occur. Numerical computations show that for certain parameters repulsive nodes behave as conformists, and that in other cases attractive nodes can display frustration, being neither conformist nor contrarian. The signs of repulsive couplings can be placed equivalently outside the sum, as proposed in Hong and Strogatz (2011 Phys. Rev. Lett. 106 054102), or inside the sum as in Hong and Strogatz (2012 Phys. Rev. E 85 056210), but the two models have different characteristics for small magnitudes of the coupling constants. In the latter case we show that the distributed coupling constants can be viewed as oscillator amplitudes which are constant in time, with the property that oscillators of small amplitude couple only weakly to connected nodes. Such models provide a means of investigating the effect of amplitude variations on synchronization properties.

Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants

NASA Astrophysics Data System (ADS)

Choi, Jun-Ho; Cho, Minhaeng

2013-05-01

The Hessian matrix reconstruction method initially developed to extract the basis mode frequencies, vibrational coupling constants, and transition dipoles of the delocalized amide I, II, and III vibrations of polypeptides and proteins from quantum chemistry calculation results is used to obtain those properties of delocalized O-H stretch modes in liquid water. Considering the water symmetric and asymmetric O-H stretch modes as basis modes, we here develop theoretical models relating vibrational frequencies, transition dipoles, and coupling constants of basis modes to local water configuration and solvent electric potential. Molecular dynamics simulation was performed to generate an ensemble of water configurations that was in turn used to construct vibrational Hamiltonian matrices. Obtaining the eigenvalues and eigenvectors of the matrices and using the time-averaging approximation method, which was developed by the Skinner group, to calculating the vibrational spectra of coupled oscillator systems, we could numerically simulate the O-H stretch IR spectrum of liquid water. The asymmetric line shape and weak shoulder bands were quantitatively reproduced by the present computational procedure based on vibrational exciton model, where the polarization effects on basis mode transition dipoles and inter-mode coupling constants were found to be crucial in quantitatively simulating the vibrational spectra of hydrogen-bond networking liquid water.

Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

PubMed

Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2012-03-08

The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Götz, Andreas W., E-mail: agoetz@sdsc.edu; Autschbach, Jochen; Visscher, Lucas, E-mail: visscher@chem.vu.nl

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects inmore » the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.« less

Analysis of the Temporal Response of Coupled Asymmetrical Zero-Power Subcritical Bare Metal Reactor Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klain, Kimberly L.

The behavior of symmetrical coupled-core systems has been extensively studied, yet there is a dearth of research on asymmetrical systems due to the increased complexity of the analysis of such systems. In this research, the multipoint kinetics method is applied to asymmetrical zeropower, subcritical, bare metal reactor systems. Existing research on asymmetrical reactor systems assumes symmetry in the neutronic coupling; however, it will be shown that this cannot always be assumed. Deep subcriticality adds another layer of complexity and requires modification of the multipoint kinetics equations to account for the effect of the external neutron source. A modified set ofmore » multipoint kinetics equations is derived with this in mind. Subsequently, the Rossi-alpha equations are derived for a two-region asymmetrical reactor system. The predictive capabilities of the radiation transport code MCNP6 for neutron noise experiments are shown in a comparison to the results of a series of Rossi-alpha measurements performed by J. Mihalczo utilizing a coupled set of symmetrical bare highly-enriched uranium (HEU) cylinders. The ptrac option within MCNP6 can generate time-tagged counts in a cell (list-mode data). The list-mode data can then be processed similarly to measured data to obtain values for system parameters such as the dual prompt neutron decay constants observable in a coupled system. The results from the ptrac simulations agree well with the historical measured values. A series of case studies are conducted to study the effects of geometrical asymmetry in the coupling between two bare metal HEU cylinders. While the coupling behavior of symmetrical systems has been reported on extensively, that of asymmetrical systems remains sparse. In particular, it appears that there has been no previous research in obtaining the coupling time constants for asymmetrically-coupled systems. The difficulty in observing such systems is due in part to the inability to determine the individual coupling coefficients from measurement: unlike the symmetrical cases, only the product of the values can be obtained. A method is proposed utilizing MCNP6 tally ratios to separate the coupling coefficients for such systems. This work provides insight into the behavior of asymmetrically-coupled systems as the separation distance between the two cores is changed and also as the asymmetry is increased. As the asymmetry increases, both the slower and the faster observable prompt neutron decay constants increase in magnitude. The coupling time constants are determined from the measured decay constants. As the separation distance increases, both coupling coefficients decrease as expected. Based on these findings, an effective computational method utilizing MCNP6 and the Rossialpha technique can be applied to the prediction of asymmetrical coupled system measurements.« less

Nonequilibrium quantum mechanics: A "hot quantum soup" of paramagnons

NASA Astrophysics Data System (ADS)

Scammell, H. D.; Sushkov, O. P.

2017-01-01

Motivated by recent measurements of the lifetime (decay width) of paramagnons in quantum antiferromagnet TlCuCl3, we investigate paramagnon decay in a heat bath and formulate an appropriate quantum theory. Our formulation can be split into two regimes: (i) a nonperturbative, "hot quantum soup" regime where the paramagnon width is comparable to its energy; (ii) a usual perturbative regime where the paramagnon width is significantly lower than its energy. Close to the Neel temperature, the paramagnon width becomes comparable to its energy and falls into the hot quantum soup regime. To describe this regime, we develop a new finite frequency, finite temperature technique for a nonlinear quantum field theory; the "golden rule of quantum kinetics." The formulation is generic and applicable to any three-dimensional quantum antiferromagnet in the vicinity of a quantum critical point. Specifically, we apply our results to TlCuCl3 and find agreement with experimental data. Additionally, we show that logarithmic running of the coupling constant in the upper critical dimension changes the commonly accepted picture of the quantum disordered and quantum critical regimes.

Anomaly-based intrusion detection for SCADA systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, D.; Usynin, A.; Hines, J. W.

2006-07-01

Most critical infrastructure such as chemical processing plants, electrical generation and distribution networks, and gas distribution is monitored and controlled by Supervisory Control and Data Acquisition Systems (SCADA. These systems have been the focus of increased security and there are concerns that they could be the target of international terrorists. With the constantly growing number of internet related computer attacks, there is evidence that our critical infrastructure may also be vulnerable. Researchers estimate that malicious online actions may cause $75 billion at 2007. One of the interesting countermeasures for enhancing information system security is called intrusion detection. This paper willmore » briefly discuss the history of research in intrusion detection techniques and introduce the two basic detection approaches: signature detection and anomaly detection. Finally, it presents the application of techniques developed for monitoring critical process systems, such as nuclear power plants, to anomaly intrusion detection. The method uses an auto-associative kernel regression (AAKR) model coupled with the statistical probability ratio test (SPRT) and applied to a simulated SCADA system. The results show that these methods can be generally used to detect a variety of common attacks. (authors)« less

Predictive Quantum Chemistry: A Step Toward ``Chemistry Without Test Tubes''

NASA Astrophysics Data System (ADS)

Perera, Ajith

2007-12-01

The merits of the claims made in two recent papers entitled "First generation of pentazole (HN5, pentazolic acid), the final azole, and a zinc pentazolate salt in solution: A new N-dearylation of 1-(p-methoxyphenyl) pyrazoles, a 2-(p-methoxyphenyl) tetrazole and application of the methodology to 1-(p-methoxyphenyl) pentazole" (R. N. Butler, J. C. Stephan and L. A. Burke, J. Chem. Commun. 2003, 1016-1017) and "First generation of the pentazolate anion is solution is far from over" (T. Schroer, R. Haiges, S. Schneider and K. O. Christe, Chem. Commun. 2005, 1607-1609) are verified by predictive quality theoretical methods. Knowing whether the CF3OH in HF solution undergoes protonation to form CF3[OH2]+ is critical to the success of the recently proposed synthetic route to form the prototype perfluorinated alcohol, CF3OH. Chirstie and co-workers first considered the 13C and 19F shielding constants to distinguish CF3OH and CF3[OH2]+, but it turns out that they both have similar chemical shifts. Furthermore, they noted that the computed 13C chemical shifts differ by 11 ppm from the measured ones and claimed that "These findings presented a dilemma because either experimental or the calculated shifts has to be seriously flawed and, therefore chemical shifts alone it was impossible to decide whether CF3OH in liquid HF is protonated or not". Instead of chemical shifts, they propose to use 13C-19F NMR spin-spin coupling constants and argue that the observed 20 Hz difference of 1J(13C-19F) to the increase in the covalent character upon protonation. The reported discrepancy in computed and measured chemical shifts is reexamined and the spin-spin coupling constants results are verified by the predicative-level calculations.

Schwarzian derivative treatment of the quantum second-order supersymmetry anomaly, and coupling-constant metamorphosis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plyushchay, Mikhail S., E-mail: mikhail.plyushchay@usach.cl

A canonical quantization scheme applied to a classical supersymmetric system with quadratic in momentum supercharges gives rise to a quantum anomaly problem described by a specific term to be quadratic in Planck constant. We reveal a close relationship between the anomaly and the Schwarzian derivative, and specify a quantization prescription which generates the anomaly-free supersymmetric quantum system with second order supercharges. We also discuss the phenomenon of a coupling-constant metamorphosis that associates quantum systems with the first-order supersymmetry to the systems with the second-order supercharges.

14N Quadrupole Coupling in the Microwave Spectra of N-Vinylformamide

NASA Astrophysics Data System (ADS)

Kannengießer, Raphaela; Stahl, Wolfgang; Nguyen, Ha Vinh Lam; Bailey, William C.

2016-06-01

The microwave spectra of two conformers, trans and cis, of the title compound were recorded using two molecular beam Fourier transform microwave spectrometers operating in the frequency range 2 GHz to 40 GHz, and aimed at analysis of their 14N quadrupole hyperfine structures. Rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants (NQCCs) χaa and χbb - χcc, were all determined with very high accuracy. Two fits including 176 and 117 hyperfine transitions were performed for the trans and cis conformers, respectively. Standard deviations of both fits are close to the measurement accuracy of 2 kHz. The NQCCs of the two conformers are almost exactly the same, and are compared with values found for other saturated and unsaturated formamides. Complementary quantum chemical calculations - MP2/6-311++G(d,p) rotational constants, MP2/cc-pVTZ centrifugal distortion constants, and B3PW91/6-311+G(d,p)//MP2/6-311++G(d,p) nuclear quadrupole coupling constants - give spectroscopic parameters in excellent agreement with the experimental parameters. B3PW91/6-311+G(d,p) calculated electric field gradients, in conjunction with eQ/h = 4.599(12) MHz/a.u., yields more reliable NQCCs for formamides possessing conjugated π-electron systems than does the B3PW91/6-311+G(df,pd) model recommended in Ref., whereas this latter performs better for aliphatic formamides. We conclude from this that f-polarization functions on heavy atoms hinder rather than help with modeling of conjugated π-electron systems. W. C. Bailey, Chem. Phys., 2000, 252, 57 W. C. Bailey, Calculation of Nuclear Quadrupole Coupling Constants in Gaseous State Molecules, http://nqcc.wcbailey.net/index.html.

Greybody factors for a spherically symmetric Einstein-Gauss-Bonnet-de Sitter black hole

NASA Astrophysics Data System (ADS)

Zhang, Cheng-Yong; Li, Peng-Cheng; Chen, Bin

2018-02-01

We study the greybody factors of the scalar fields in spherically symmetric Einstein-Gauss-Bonnet-de Sitter black holes in higher dimensions. We derive the greybody factors analytically for both minimally and nonminimally coupled scalar fields. Moreover, we discuss the dependence of the greybody factor on various parameters including the angular momentum number, the nonminimally coupling constant, the spacetime dimension, the cosmological constant, and the Gauss-Bonnet coefficient in detail. We find that the nonminimal coupling may suppress the greybody factor and the Gauss-Bonnet coupling could enhance it, but they both suppress the energy emission rate of Hawking radiation.

Vicinal 1H-1H NMR coupling constants from density functional theory as reliable tools for stereochemical analysis of highly flexible multichiral center molecules.

PubMed

López-Vallejo, Fabian; Fragoso-Serrano, Mabel; Suárez-Ortiz, Gloria Alejandra; Hernández-Rojas, Adriana C; Cerda-García-Rojas, Carlos M; Pereda-Miranda, Rogelio

2011-08-05

A protocol for stereochemical analysis, based on the systematic comparison between theoretical and experimental vicinal (1)H-(1)H NMR coupling constants, was developed and applied to a series of flexible compounds (1-8) derived from the 6-heptenyl-5,6-dihydro-2H-pyran-2-one framework. The method included a broad conformational search, followed by geometry optimization at the DFT B3LYP/DGDZVP level, calculation of the vibrational frequencies, thermochemical parameters, magnetic shielding tensors, and the total NMR spin-spin coupling constants. Three scaling factors, depending on the carbon atom hybridizations, were found for the (1)H-C-C-(1)H vicinal coupling constants: f((sp3)-(sp3)) = 0.910, f((sp3)-(sp2)) = 0.929, and f((sp2)-(sp2))= 0.977. A remarkable correlation between the theoretical (J(pre)) and experimental (1)H-(1)H NMR (J(exp)) coupling constants for spicigerolide (1), a cytotoxic natural product, and some of its synthetic stereoisomers (2-4) demonstrated the predictive value of this approach for the stereochemical assignment of highly flexible compounds containing multiple chiral centers. The stereochemistry of two natural 6-heptenyl-5,6-dihydro-2H-pyran-2-ones (14 and 15) containing diverse functional groups in the heptenyl side chain was also analyzed by application of this combined theoretical and experimental approach, confirming its reliability. Additionally, a geometrical analysis for the conformations of 1-8 revealed that weak hydrogen bonds substantially guide the conformational behavior of the tetraacyloxy-6-heptenyl-2H-pyran-2-ones.

Nonminimal kinetic coupled gravity: Inflation on the warped DGP brane

NASA Astrophysics Data System (ADS)

Darabi, F.; Parsiya, A.; Atazadeh, K.

2016-03-01

We consider the nonminimally kinetic coupled version of DGP brane model, where the kinetic term of the scalar field is coupled to the metric and Einstein tensor on the brane by a coupling constant ζ. We obtain the corresponding field equations, using the Friedmann-Robertson-Walker metric and the perfect fluid, and study the inflationary scenario to confront the numerical analysis of six typical scalar field potentials with the current observational results. We find that among the suggested potentials and coupling constants, subject to the e-folding N = 60, the potentials V (ϕ) = σϕ, V (ϕ) = σϕ2 and V (ϕ) = σϕ3 provide the best fits with both Planck+WP+highL data and Planck+WP+highL+BICEP2 data.

An almost trivial gauge theory in the limit of infinite gauge coupling constant.

NASA Astrophysics Data System (ADS)

Kaptanoglu, S.

A local SU(2) gauge theory with one multiplet of scalars in the adjoint representation is considered. In the limit of infinite gauge coupling constant Yang-Mills fields become auxiliary and the action possesses a larger invariance than the usual gauge invariance; hence, the system develops a richer structure of constraints. The constraint analysis is carried out.

Time of day affects the frequency and duration of breathing events and the critical closing pressure during NREM sleep in participants with sleep apnea.

PubMed

El-Chami, Mohamad; Shaheen, David; Ivers, Blake; Syed, Ziauddin; Badr, M Safwan; Lin, Ho-Sheng; Mateika, Jason H

2015-09-15

We investigated if the number and duration of breathing events coupled to upper airway collapsibility were affected by the time of day. Male participants with obstructive sleep apnea completed a constant routine protocol that consisted of sleep sessions in the evening (10 PM to 1 AM), morning (6 AM to 9 AM), and afternoon (2 PM to 5 PM). On one occasion the number and duration of breathing events was ascertained for each sleep session. On a second occasion the critical closing pressure that demarcated upper airway collapsibility was determined. The duration of breathing events was consistently greater in the morning compared with the evening and afternoon during N1 and N2, while an increase in event frequency was evident during N1. The critical closing pressure was increased in the morning (2.68 ± 0.98 cmH2O) compared with the evening (1.29 ± 0.91 cmH2O; P ≤ 0.02) and afternoon (1.25 ± 0.79; P ≤ 0.01). The increase in the critical closing pressure was correlated to the decrease in the baseline partial pressure of carbon dioxide in the morning compared with the afternoon and evening (r = -0.73, P ≤ 0.005). Our findings indicate that time of day affects the duration and frequency of events, coupled with alterations in upper airway collapsibility. We propose that increases in airway collapsibility in the morning may be linked to an endogenous modulation of baseline carbon dioxide levels and chemoreflex sensitivity (12), which are independent of the consequences of sleep apnea.

Measurements of the microwave spectrum, Re-H bond length, and Re quadrupole coupling for HRe(CO)5

NASA Astrophysics Data System (ADS)

Kukolich, Stephen G.; Sickafoose, Shane M.

1993-11-01

Rotational transition frequencies for rhenium pentacarbonyl hydride were measured in the 4-10 GHz range using a Flygare-Balle type microwave spectrometer. The rotational constants and Re nuclear quadrupole coupling constants for the four isotopomers, (1) H187Re(CO)5, (2) H185Re(CO)5, (3) D187Re(CO)5, and (4) D185Re(CO)5, were obtained from the spectra. For the most common isotopomer, B(1)=818.5464(2) MHz and eq Q(187Re)=-900.13(3) MHz. The Re-H bond length (r0) determined by fitting the rotational constants is 1.80(1) Å. Although the Re atom is located at a site of near-octahedral symmetry, the quadrupole coupling is large due to the large Re nuclear moments. A 2.7% increase in Re quadrupole coupling was observed for D-substituted isotopomers, giving a rather large isotope effect on the quadrupole coupling. The Cax-Re-Ceq angle is 96(1)°, when all Re-C-O angles are constrained to 180°.

Performance of wave function and density functional methods for water hydrogen bond spin-spin coupling constants.

PubMed

García de la Vega, J M; Omar, S; San Fabián, J

2017-04-01

Spin-spin coupling constants in water monomer and dimer have been calculated using several wave function and density functional-based methods. CCSD, MCSCF, and SOPPA wave functions methods yield similar results, specially when an additive approach is used with the MCSCF. Several functionals have been used to analyze their performance with the Jacob's ladder and a set of functionals with different HF exchange were tested. Functionals with large HF exchange appropriately predict 1 J O H , 2 J H H and 2h J O O couplings, while 1h J O H is better calculated with functionals that include a reduced fraction of HF exchange. Accurate functionals for 1 J O H and 2 J H H have been tested in a tetramer water model. The hydrogen bond effects on these intramolecular couplings are additive when they are calculated by SOPPA(CCSD) wave function and DFT methods. Graphical Abstract Evaluation of the additive effect of the hydrogen bond on spin-spin coupling constants of water using WF and DFT methods.

The variation of the fine-structure constant from disformal couplings

NASA Astrophysics Data System (ADS)

van de Bruck, Carsten; Mifsud, Jurgen; Nunes, Nelson J.

2015-12-01

We study a theory in which the electromagnetic field is disformally coupled to a scalar field, in addition to a usual non-minimal electromagnetic coupling. We show that disformal couplings modify the expression for the fine-structure constant, α. As a result, the theory we consider can explain the non-zero reported variation in the evolution of α by purely considering disformal couplings. We also find that if matter and photons are coupled in the same way to the scalar field, disformal couplings itself do not lead to a variation of the fine-structure constant. A number of scenarios are discussed consistent with the current astrophysical, geochemical, laboratory and the cosmic microwave background radiation constraints on the cosmological evolution of α. The models presented are also consistent with the current type Ia supernovae constraints on the effective dark energy equation of state. We find that the Oklo bound in particular puts strong constraints on the model parameters. From our numerical results, we find that the introduction of a non-minimal electromagnetic coupling enhances the cosmological variation in α. Better constrained data is expected to be reported by ALMA and with the forthcoming generation of high-resolution ultra-stable spectrographs such as PEPSI, ESPRESSO, and ELT-HIRES. Furthermore, an expected increase in the sensitivity of molecular and nuclear clocks will put a more stringent constraint on the theory.

The variation of the fine-structure constant from disformal couplings

DOE Office of Scientific and Technical Information (OSTI.GOV)

De Bruck, Carsten van; Mifsud, Jurgen; Nunes, Nelson J., E-mail: c.vandebruck@sheffield.ac.uk, E-mail: jmifsud1@sheffield.ac.uk, E-mail: njnunes@fc.ul.pt

2015-12-01

We study a theory in which the electromagnetic field is disformally coupled to a scalar field, in addition to a usual non-minimal electromagnetic coupling. We show that disformal couplings modify the expression for the fine-structure constant, α. As a result, the theory we consider can explain the non-zero reported variation in the evolution of α by purely considering disformal couplings. We also find that if matter and photons are coupled in the same way to the scalar field, disformal couplings itself do not lead to a variation of the fine-structure constant. A number of scenarios are discussed consistent with themore » current astrophysical, geochemical, laboratory and the cosmic microwave background radiation constraints on the cosmological evolution of α. The models presented are also consistent with the current type Ia supernovae constraints on the effective dark energy equation of state. We find that the Oklo bound in particular puts strong constraints on the model parameters. From our numerical results, we find that the introduction of a non-minimal electromagnetic coupling enhances the cosmological variation in α. Better constrained data is expected to be reported by ALMA and with the forthcoming generation of high-resolution ultra-stable spectrographs such as PEPSI, ESPRESSO, and ELT-HIRES. Furthermore, an expected increase in the sensitivity of molecular and nuclear clocks will put a more stringent constraint on the theory.« less

Self-adjoint realisations of the Dirac-Coulomb Hamiltonian for heavy nuclei

NASA Astrophysics Data System (ADS)

Gallone, Matteo; Michelangeli, Alessandro

2018-02-01

We derive a classification of the self-adjoint extensions of the three-dimensional Dirac-Coulomb operator in the critical regime of the Coulomb coupling. Our approach is solely based upon the Kreĭn-Višik-Birman extension scheme, or also on Grubb's universal classification theory, as opposite to previous works within the standard von Neumann framework. This let the boundary condition of self-adjointness emerge, neatly and intrinsically, as a multiplicative constraint between regular and singular part of the functions in the domain of the extension, the multiplicative constant giving also immediate information on the invertibility property and on the resolvent and spectral gap of the extension.

Low-dimensional ordering and fluctuations in methanol-{beta}-hydroquinone clathrate studied by x-ray and neutron diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rheinstaedter, Maikel C.; Enderle, Mechthild; Kloepperpieper, Axel

2005-01-01

Methanol-{beta}-hydroquinone clathrate has been established as a model system for dielectric ordering and fluctuations and is conceptually close to magnetic spin systems. In x-ray and neutron diffraction experiments, we investigated the ordered structure, the one-dimensional (1D) and the three-dimensional critical scattering in the paraelectric phase, and the temperature dependence of the lattice constants. Our results can be explained by microscopic models of the methanol pseudospin in the hydroquinone cage network, in consistency with previous dielectric investigations. A coupling of the 1D fluctuations to local strains leads to an anomalous temperature dependence of the 1D lattice parameter in the paraelectric regime.

All-optical measurement of interlayer exchange coupling in Fe/Pt/FePt thin films

NASA Astrophysics Data System (ADS)

Berk, C.; Ganss, F.; Jaris, M.; Albrecht, M.; Schmidt, H.

2018-01-01

Time Resolved Magneto Optic Kerr Effect spectroscopy was used to all-optically study the dynamics in exchange coupled Fe(10 nm)/Pt(x = 0-5 nm)/FePt (10 nm) thin films. As the Pt spacer decreases, the effective magnetization of the layers is seen to evolve towards the strong coupling limit where the two films can be described by a single effective magnetization. The coupling begins at x = 1.5 nm and reaches a maximum exchange coupling constant of 2.89 erg/cm2 at x = 0 nm. The films are ferromagnetically coupled at all Pt thicknesses in the exchange coupled regime (x ≤ 1.5 nm). A procedure for extracting the interlayer exchange constant by measuring the magnetic precession frequencies at multiple applied fields and angles is outlined. The dynamics are well reproduced using micromagnetic simulations.

Constant current loop impedance measuring system that is immune to the effects of parasitic impedances

NASA Technical Reports Server (NTRS)

Anderson, Karl F. (Inventor)

1994-01-01

A constant current loop measuring system is provided for measuring a characteristic of an environment. The system comprises a first impedance positionable in the environment, a second impedance coupled in series with said first impedance and a parasitic impedance electrically coupled to the first and second impedances. A current generating device, electrically coupled in series with the first and second impedances, provides a constant current through the first and second impedances to produce first and second voltages across the first and second impedances, respectively, and a parasitic voltage across the parasitic impedance. A high impedance voltage measuring device measures a voltage difference between the first and second voltages independent of the parasitic voltage to produce a characteristic voltage representative of the characteristic of the environment.

Gap solitons in PT-symmetric optical lattices with higher-order diffraction.

PubMed

Ge, Lijuan; Shen, Ming; Ma, Chunlan; Zang, Taocheng; Dai, Lu

2014-12-01

The existence and stability of gap solitons are investigated in the semi-infinite gap of a parity-time (PT)-symmetric periodic potential (optical lattice) with a higher-order diffraction. The Bloch bands and band gaps of this PT-symmetric optical lattice depend crucially on the coupling constant of the fourth-order diffraction, whereas the phase transition point of this PT optical lattice remains unchangeable. The fourth-order diffraction plays a significant role in destabilizing the propagation of dipole solitons. Specifically, when the fourth-order diffraction coupling constant increases, the stable region of the dipole solitons shrinks as new regions of instability appear. However, fundamental solitons are found to be always linearly stable with arbitrary positive value of the coupling constant. We also investigate nonlinear evolution of the PT solitons under perturbation.

Possible formation of high temperature superconductor at an early stage of heavy-ion collisions

NASA Astrophysics Data System (ADS)

Liu, Hao; Yu, Lang; Chernodub, Maxim; Huang, Mei

2016-12-01

We investigate the effect of the inverse magnetic catalysis (IMC) on charged ρ meson condensation at finite temperature in the framework of the Nambu-Jona-Lasinio model, where mesons are calculated to the leading order of 1 /Nc expansion. The IMC for chiral condensate has been considered using three different approaches: incorporating the chiral condensate from lattice data, using the running coupling constant, and introducing the chiral chemical potential, respectively. It is observed that with no IMC effect included, the critical magnetic field e Bc for charged ρ condensation increases monotonically with the temperature. However, including IMC substantially affects the polarized charged ρ condensation around the critical temperature Tc of the chiral phase transition: first, the critical magnetic field e Bc for the charged ρ condensation decreases with the temperature, reaches its minimum value around Tc, and then increases with the temperature. It is quite surprising that the charged ρ can condense above the critical temperature of chiral phase transition with a even smaller critical magnetic field comparing its vacuum value. The Nambu-Jona-Lasinio model calculation shows that in the temperature region of 1 - 1.5 Tc , the critical magnetic field for charged ρ condensation is rather small and in the region of e Bc˜0.15 - 0.3 GeV2 , which suggests that high temperature superconductor might be created through noncentral heavy ion collisions at LHC energies.

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nozirov, Farhod, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com; Stachów, Michał, E-mail: michal.stachow@gmail.com; Kupka, Teobald, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com

2014-04-14

A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd)more » with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)« less

Suppression of Baryon Diffusion and Transport in a Baryon Rich Strongly Coupled Quark-Gluon Plasma

NASA Astrophysics Data System (ADS)

Rougemont, Romulo; Noronha, Jorge; Noronha-Hostler, Jacquelyn

2015-11-01

Five dimensional black hole solutions that describe the QCD crossover transition seen in (2 +1 ) -flavor lattice QCD calculations at zero and nonzero baryon densities are used to obtain predictions for the baryon susceptibility, baryon conductivity, baryon diffusion constant, and thermal conductivity of the strongly coupled quark-gluon plasma in the range of temperatures 130 MeV ≤T ≤300 MeV and baryon chemical potentials 0 ≤μB≤400 MeV . Diffusive transport is predicted to be suppressed in this region of the QCD phase diagram, which is consistent with the existence of a critical end point at larger baryon densities. We also calculate the fourth-order baryon susceptibility at zero baryon chemical potential and find quantitative agreement with recent lattice results. The baryon transport coefficients computed in this Letter can be readily implemented in state-of-the-art hydrodynamic codes used to investigate the dense QGP currently produced at RHIC's low energy beam scan.

Effects of gas flow rate on the etch characteristics of a low- k sicoh film with an amorphous carbon mask in dual-frequency CF4/C4F8/Ar capacitively-coupled plasmas

NASA Astrophysics Data System (ADS)

Kwon, Bong-Soo; Lee, Hea-Lim; Lee, Nae-Eung; Kim, Chang-Young; Choi, Chi Kyu

2013-01-01

Highly selective nanoscale etching of a low-dielectric constant (low- k) organosilicate (SiCOH) layer using a mask pattern of chemical-vapor-deposited (CVD) amorphous carbon layer (ACL) was carried out in CF4/C4F8/Ar dual-frequency superimposed capacitively-coupled plasmas. The etching characteristics of the SiCOH layers, such as the etch rate, etch selectivity, critical dimension (CD), and line edge roughness (LER) during the plasma etching, were investigated by varying the C4F8 flow rate. The C4F8 gas flow rate primarily was found to control the degree of polymerization and to cause variations in the selectivity, CD and LER of the patterned SiCOH layer. Process windows for ultra-high etch selectivity of the SiCOH layer to the CVD ACL are formed due to the disproportionate degrees of polymerization on the SiCOH and the ACL surfaces.

Modeling of Internet Influence on Group Emotion

NASA Astrophysics Data System (ADS)

Czaplicka, Agnieszka; Hołyst, Janusz A.

Long-range interactions are introduced to a two-dimensional model of agents with time-dependent internal variables ei = 0, ±1 corresponding to valencies of agent emotions. Effects of spontaneous emotion emergence and emotional relaxation processes are taken into account. The valence of agent i depends on valencies of its four nearest neighbors but it is also influenced by long-range interactions corresponding to social relations developed for example by Internet contacts to a randomly chosen community. Two types of such interactions are considered. In the first model the community emotional influence depends only on the sign of its temporary emotion. When the coupling parameter approaches a critical value a phase transition takes place and as result for larger coupling constants the mean group emotion of all agents is nonzero over long time periods. In the second model the community influence is proportional to magnitude of community average emotion. The ordered emotional phase was here observed for a narrow set of system parameters.

Transient many-body instability in driven Dirac materials

NASA Astrophysics Data System (ADS)

Pertsova, Anna; Triola, Christopher; Balatsky, Alexander

The defining feature of a Dirac material (DM) is the presence of nodes in the low-energy excitation spectrum leading to a strong energy dependence of the density of states (DOS). The vanishing of the DOS at the nodal point implies a very low effective coupling constant which leads to stability of the node against electron-electron interactions. Non-equilibrium or driven DM, in which the DOS and hence the effective coupling can be controlled by external drive, offer a new platform for investigating collective instabilities. In this work, we discuss the possibility of realizing transient collective states in driven DMs. Motivated by recent pump-probe experiments which demonstrate the existence of long-lived photo-excited states in DMs, we consider an example of a transient excitonic instability in an optically-pumped DM. We identify experimental signatures of the transient excitonic condensate and provide estimates of the critical temperatures and lifetimes of these states for few important examples of DMs, such as single-layer graphene and topological-insulator surfaces.

Hyperfine field, electric field gradient, quadrupole coupling constant and magnetic properties of challenging actinide digallide

NASA Astrophysics Data System (ADS)

Khan, Sajid; Yazdani-Kachoei, M.; Jalali-Asadabadi, S.; Ahmad, Iftikhar

2017-12-01

In this paper, we explore the structural and magnetic properties as well as electric field gradient (EFG), hyperfine field (HFF) and quadrupole coupling constant in actinide digallide AcGa2 (Ac = U, Np, Pu) using LDA, GGA, LDA+U, GGA+U and hybrid functional with Wu-Cohen Generalized Gradient approximation HF-WC. Relativistic effects of the electrons are considered by including spin-orbit coupling. The comparison of the calculated structural parameters and magnetic properties with the available experimental results confirms the consistency and hence effectiveness of our theoretical tools. The calculated magnetic moments demonstrate that UGa2 and NpGa2 are ferromagnetic while PuGa2 is antiferromagnetic in nature. The EFG of AcGa2 is reported for the first time. The HFF, EFG and quadrupole coupling constant in AcGa2 (Ac = U, Np, Pu) are mainly originated from f-f and p-p contributions of Ac atom and p-p contribution of Ga atom.

Coupled uncertainty provided by a multifractal random walker

NASA Astrophysics Data System (ADS)

Koohi Lai, Z.; Vasheghani Farahani, S.; Movahed, S. M. S.; Jafari, G. R.

2015-10-01

The aim here is to study the concept of pairing multifractality between time series possessing non-Gaussian distributions. The increasing number of rare events creates ;criticality;. We show how the pairing between two series is affected by rare events, which we call ;coupled criticality;. A method is proposed for studying the coupled criticality born out of the interaction between two series, using the bivariate multifractal random walk (BiMRW). This method allows studying dependence of the coupled criticality on the criticality of each individual system. This approach is applied to data sets of gold and oil markets, and inflation and unemployment.

1,2-Difluoroethane: the angular dependance on 1J(CF) coupling constants is independent of hyperconjugation.

PubMed

Freitas, Matheus P; Bühl, Michael; O'Hagan, David

2012-02-28

1,2-Difluoroethane is widely recognised to adopt a lower energy gauche rather than anti conformation; this gauche effect has its origin in hyperconjugation; however, surprisingly the (1)J(CF) coupling constant is not influenced by hyperconjugation; instead, its magnitude changes with the overall molecular dipole. This journal is © The Royal Society of Chemistry 2012

Conformational analysis of a condensed macrocyclic β-lactam by NMR and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Keserű, György M.; Vásárhelyi, Helga; Makara, Gergely

1994-09-01

The conformation of the new macrocyclic β-lactam ( 1) was investigated by NMR and molecular dynamics (MD) calculations. Restraints obtained from NOESY and ROESY experiments were introduced into MD simulations which led to well-defined conformations. The preference for the calculated minimum energy conformation was confirmed by the analysis of vicinal coupling constants. Experimental coupling constants agreed with computed values.

Ciliary metachronal wave propagation on the compliant surface of Paramecium cells.

PubMed

Narematsu, Naoki; Quek, Raymond; Chiam, Keng-Hwee; Iwadate, Yoshiaki

2015-12-01

Ciliary movements in protozoa exhibit metachronal wave-like coordination, in which a constant phase difference is maintained between adjacent cilia. It is at present generally thought that metachronal waves require hydrodynamic coupling between adjacent cilia and the extracellular fluid. To test this hypothesis, we aspirated a Paramecium cell using a micropipette which completely sealed the surface of the cell such that no fluid could pass through the micropipette. Thus, the anterior and the posterior regions of the cell were hydrodynamically decoupled. Nevertheless, we still observed that metachronal waves continued to propagate from the anterior to the posterior ends of the cell, suggesting that in addition to hydrodynamic coupling, there are other mechanisms that can also transmit the metachronal waves. Such transmission was also observed in computational modeling where the fluid was fully decoupled between two partitions of a beating ciliary array. We also imposed cyclic stretching on the surface of live Paramecium cells and found that metachronal waves persisted in the presence of cyclic stretching. This demonstrated that, in addition to hydrodynamic coupling, a compliant substrate can also play a critical role in mediating the propagation of metachronal waves. © 2015 Wiley Periodicals, Inc.

Continuous and lurching traveling pulses in neuronal networks with delay and spatially decaying connectivity

PubMed Central

Golomb, David; Ermentrout, G. Bard

1999-01-01

Propagation of discharges in cortical and thalamic systems, which is used as a probe for examining network circuitry, is studied by constructing a one-dimensional model of integrate-and-fire neurons that are coupled by excitatory synapses with delay. Each neuron fires only one spike. The velocity and stability of propagating continuous pulses are calculated analytically. Above a certain critical value of the constant delay, these pulses lose stability. Instead, lurching pulses propagate with discontinuous and periodic spatio-temporal characteristics. The parameter regime for which lurching occurs is strongly affected by the footprint (connectivity) shape; bistability may occur with a square footprint shape but not with an exponential footprint shape. For strong synaptic coupling, the velocity of both continuous and lurching pulses increases logarithmically with the synaptic coupling strength gsyn for an exponential footprint shape, and it is bounded for a step footprint shape. We conclude that the differences in velocity and shape between the front of thalamic spindle waves in vitro and cortical paroxysmal discharges stem from their different effective delay; in thalamic networks, large effective delay between inhibitory neurons arises from their effective interaction via the excitatory cells which display postinhibitory rebound. PMID:10557346

Opinion formation on multiplex scale-free networks

NASA Astrophysics Data System (ADS)

Nguyen, Vu Xuan; Xiao, Gaoxi; Xu, Xin-Jian; Li, Guoqi; Wang, Zhen

2018-01-01

Most individuals, if not all, live in various social networks. The formation of opinion systems is an outcome of social interactions and information propagation occurring in such networks. We study the opinion formation with a new rule of pairwise interactions in the novel version of the well-known Deffuant model on multiplex networks composed of two layers, each of which is a scale-free network. It is found that in a duplex network composed of two identical layers, the presence of the multiplexity helps either diminish or enhance opinion diversity depending on the relative magnitudes of tolerance ranges characterizing the degree of openness/tolerance on both layers: there is a steady separation between different regions of tolerance range values on two network layers where multiplexity plays two different roles, respectively. Additionally, the two critical tolerance ranges follow a one-sum rule; that is, each of the layers reaches a complete consensus only if the sum of the tolerance ranges on the two layers is greater than a constant approximately equaling 1, the double of the critical bound on a corresponding isolated network. A further investigation of the coupling between constituent layers quantified by a link overlap parameter reveals that as the layers are loosely coupled, the two opinion systems co-evolve independently, but when the inter-layer coupling is sufficiently strong, a monotonic behavior is observed: an increase in the tolerance range of a layer causes a decline in the opinion diversity on the other layer regardless of the magnitudes of tolerance ranges associated with the layers in question.

Method and apparatus for controlling pitch and flap angles of a wind turbine

DOEpatents

Deering, Kenneth J [Seattle, WA; Wohlwend, Keith P [Issaquah, WA

2009-05-12

A wind turbine with improved response to wind conditions is provided. Blade flap angle motion is accompanied by a change in pitch angle by an amount defining a pitch/flap coupling ratio. The coupling ratio is non-constant as a function of a flap angle and is preferably a substantially continuous, non-linear function of flap angle. The non-constant coupling ratio can be provided by mechanical systems such as a series of linkages or by configuring electronic or other control systems and/or angle sensors. A link with a movable proximal end advantageously is part of the mechanical system. The system can provide relatively large coupling ratios and relatively large rates of coupling ratio changes especially for near-feather pitches and low flap angles.

Full four-component relativistic calculations of the one-bond 77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides.

PubMed

Rusakov, Yury Yu; Rusakova, Irina L; Krivdin, Leonid B

2014-05-01

Four-component relativistic calculations of (77)Se-(13)C spin-spin coupling constants have been performed in the series of selenium heterocycles and their parent open-chain selenides. It has been found that relativistic effects play an essential role in the selenium-carbon coupling mechanism and could result in a contribution of as much as 15-25% of the total values of the one-bond selenium-carbon spin-spin coupling constants. In the overall contribution of the relativistic effects to the total values of (1)J(Se,C), the scalar relativistic corrections (negative in sign) by far dominate over the spin-orbit ones (positive in sign), the latter being of less than 5%, as compared to the former (ca 20%). A combination of nonrelativistic second-order polarization propagator approach (CC2) with the four-component relativistic density functional theory scheme is recommended as a versatile tool for the calculation of (1)J(Se,C). Solvent effects in the values of (1)J(Se,C) calculated within the polarizable continuum model for the solvents with different dielectric constants (ε 2.2-78.4) are next to negligible decreasing negative (1)J(Se,C) in absolute value by only about 1 Hz. The use of the locally dense basis set approach applied herewith for the calculation of (77)Se-(13)C spin-spin coupling constants is fully justified resulting in a dramatic decrease in computational cost with only 0.1-0.2-Hz loss of accuracy. Copyright © 2014 John Wiley & Sons, Ltd.

Cosmological abundance of the QCD axion coupled to hidden photons

NASA Astrophysics Data System (ADS)

Kitajima, Naoya; Sekiguchi, Toyokazu; Takahashi, Fuminobu

2018-06-01

We study the cosmological evolution of the QCD axion coupled to hidden photons. For a moderately strong coupling, the motion of the axion field leads to an explosive production of hidden photons by tachyonic instability. We use lattice simulations to evaluate the cosmological abundance of the QCD axion. In doing so, we incorporate the backreaction of the produced hidden photons on the axion dynamics, which becomes significant in the non-linear regime. We find that the axion abundance is suppressed by at most O (102) for the decay constant fa =1016GeV, compared to the case without the coupling. For a sufficiently large coupling, the motion of the QCD axion becomes strongly damped, and as a result, the axion abundance is enhanced. Our results show that the cosmological upper bound on the axion decay constant can be relaxed by a few hundred for a certain range of the coupling to hidden photons.

Buckling of a beam extruded into highly viscous fluid

NASA Astrophysics Data System (ADS)

Gosselin, F. P.; Neetzow, P.; Paak, M.

2014-11-01

Inspired by microscopic Paramecia which use trichocyst extrusion to propel themselves away from thermal aggression, we propose a macroscopic experiment to study the stability of a slender beam extruded in a highly viscous fluid. Piano wires were extruded axially at constant speed in a tank filled with corn syrup. The force necessary to extrude the wire was measured to increase linearly at first until the compressive viscous force causes the wire to buckle. A numerical model, coupling a lengthening elastica formulation with resistive-force theory, predicts a similar behavior. The model is used to study the dynamics at large time when the beam is highly deformed. It is found that at large time, a large deformation regime exists in which the force necessary to extrude the beam at constant speed becomes constant and length independent. With a proper dimensional analysis, the beam can be shown to buckle at a critical length based on the extrusion speed, the bending rigidity, and the dynamic viscosity of the fluid. Hypothesizing that the trichocysts of Paramecia must be sized to maximize their thrust per unit volume as well as avoid buckling instabilities, we predict that their bending rigidity must be about 3 ×10-9N μ m2 . The verification of this prediction is left for future work.

Phase transitions in neutron star equation of state induced by the delta resonances matter

NASA Astrophysics Data System (ADS)

T, Oliveira J. C.; Rodrigues, H.; Duarte, S. B.

2016-04-01

In the present work we determine the equation of state and the population of baryons and leptons, and also we discuss the implication of changes in the baryon-meson coupling constants to the formation of delta matter in the stellar medium. And also in this work the phase transition is explored with respect to the domain of the delta-mesons coupling constants.

Ferroelectric, elastic, piezoelectric, and dielectric properties of Ba(Ti0.7Zr0.3)O3-x(Ba0.82Ca0.18)TiO3 Pb-free ceramics

NASA Astrophysics Data System (ADS)

Yuan, Ruihao; Xue, Deqing; Zhou, Yumei; Ding, Xiangdong; Sun, Jun; Xue, Dezhen

2017-07-01

We designed and synthesized a pseudo-binary Pb-free system, Ba(Ti0.7Zr0.3)O3-x(Ba0.82Ca0.18)TiO3, by combining a rhombohedral end (with only cubic to rhombohedral ferroelectric phase transition) and a tetragonal end (with only cubic to tetragonal ferroelectric phase transition). The established composition-temperature phase diagram is characterized by a tricritical point type morphotropic phase boundary (MPB), and the MPB composition has better ferroelectric, piezoelectric, and dielectric properties than the compositions deviating from MPB. Moreover, a full set of material constants (including elastic stiffness constants, elastic compliance constants, piezoelectric constants, dielectric constants, and electromechanical coupling factors) of the MPB composition are determined using a resonance method. The good piezoelectric performance of the MPB composition can be ascribed to the high dielectric constants, elastic softening, and large electromechanical coupling factor.

A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arsenault, Eric A.; Obenchain, Daniel A.; Blake, Thomas A.

2017-05-01

The first microwave study of 1-iodobutane, performed by Steinmetz et al.in 1977) led to the determination of the B + C parameter for the anti-anti­and gauche-anti-conformers. Nearly 40 years later, this reinvestigation of 1- iodobutane, by high-resolution microwave spectroscopy, led to the determina­tion of rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants (NQCCs), and nuclear-sp rotation constants belonging to both of the two previously mentioned conformers, in addition to the gauche­ gauche-conformer, which was observed in this frequency regime for the first time. Comparisons between the three conformers of 1-iodobutanc and other iodo- and bromoalkanes are made, specifically throughmore » an analysis of the nuclear quadrupole coupling constants belonging to the iodine and bromine atoms in the respective chemical environments.« less

Wormholes and the cosmological constant problem.

NASA Astrophysics Data System (ADS)

Klebanov, I.

The author reviews the cosmological constant problem and the recently proposed wormhole mechanism for its solution. Summation over wormholes in the Euclidean path integral for gravity turns all the coupling parameters into dynamical variables, sampled from a probability distribution. A formal saddle point analysis results in a distribution with a sharp peak at the cosmological constant equal to zero, which appears to solve the cosmological constant problem. He discusses the instabilities of the gravitational Euclidean path integral and the difficulties with its interpretation. He presents an alternate formalism for baby universes, based on the "third quantization" of the Wheeler-De Witt equation. This approach is analyzed in a minisuperspace model for quantum gravity, where it reduces to simple quantum mechanics. Once again, the coupling parameters become dynamical. Unfortunately, the a priori probability distribution for the cosmological constant and other parameters is typically a smooth function, with no sharp peaks.

A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy

DOE PAGES

Arsenault, Eric A.; Obenchain, Daniel A.; Blake, Thomas A.; ...

2017-05-01

The first microwave study of 1-iodobutane, performed by Steinmetz et al. in 1977, led to the determination of the B+C parameter for the anti-anti- and gauche-anti-conformers. Nearly 40 years later, in this paper this reinvestigation of 1-iodobutane, by high-resolution microwave spectroscopy, led to the determination of rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants (NQCCs), and nuclear-spin rotation constants belonging to both of the two previously mentioned conformers, in addition to the gauche-gauche-conformer, which was observed in this frequency regime for the first time. Finally, comparisons between the three conformers of 1-iodobutane and other iodo- and bromoalkanes are made,more » specifically through an analysis of the nuclear quadrupole coupling constants belonging to the iodine and bromine atoms in the respective chemical environments.« less

17O nuclear quadrupole coupling constants of water bound to a metal ion: A gadolinium(III) case study

NASA Astrophysics Data System (ADS)

Yazyev, Oleg V.; Helm, Lothar

2006-08-01

Rotational correlation times of metal ion aqua complexes can be determined from O17 NMR relaxation rates if the quadrupole coupling constant of the bound water oxygen-17 nucleus is known. The rotational correlation time is an important parameter for the efficiency of Gd3+ complexes as magnetic resonance imaging contrast agents. Using a combination of density functional theory with classical and Car-Parrinello molecular dynamics simulations we performed a computational study of the O17 quadrupole coupling constants in model aqua ions and the [Gd(DOTA)(H2O)]- complex used in clinical diagnostics. For the inner sphere water molecule in the [Gd(DOTA)(H2O)]- complex the determined quadrupole coupling parameter χ√1+η2/3 of 8.7MHz is very similar to that of the liquid water (9.0MHz ). Very close values were also predicted for the the homoleptic aqua ions of Gd3+ and Ca2+. We conclude that the O17 quadrupole coupling parameters of water molecules coordinated to closed shell and lanthanide metal ions are similar to water molecules in the liquid state.

Linear perturbations in spherically symmetric dust cosmologies including a cosmological constant

NASA Astrophysics Data System (ADS)

Meyer, Sven; Bartelmann, Matthias

2017-12-01

We study the dynamical behaviour of gauge-invariant linear perturbations in spherically symmetric dust cosmologies including a cosmological constant. In contrast to spatially homogeneous FLRW models, the reduced degree of spatial symmetry causes a non-trivial dynamical coupling of gauge-invariant quantities already at first order perturbation theory and the strength and influence of this coupling on the spacetime evolution is investigated here. We present results on the underlying dynamical equations augmented by a cosmological constant and integrate them numerically. We also present a method to derive cosmologically relevant initial variables for this setup. Estimates of angular power spectra for each metric variable are computed and evaluated on the central observer's past null cone. By comparing the full evolution to the freely evolved initial profiles, the coupling strength will be determined for a best fit radially inhomogeneous patch obtained in previous works (see [1]). We find that coupling effects are not noticeable within the cosmic variance limit and can therefore safely be neglected for a relevant cosmological scenario. On the contrary, we find very strong coupling effects in a best fit spherical void model matching the distance redshift relation of SNe which is in accordance with previous findings using parametric void models.

Thermodynamic phase transition in the rainbow Schwarzschild black hole

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gim, Yongwan; Kim, Wontae, E-mail: yongwan89@sogang.ac.kr, E-mail: wtkim@sogang.ac.kr

2014-10-01

We study the thermodynamic phase transition in the rainbow Schwarzschild black hole where the metric depends on the energy of the test particle. Identifying the black hole temperature with the energy from the modified dispersion relation, we obtain the modified entropy and thermodynamic energy along with the modified local temperature in the cavity to provide well defined black hole states. It is found that apart from the conventional critical temperature related to Hawking-Page phase transition there appears an additional critical temperature which is of relevance to the existence of a locally stable tiny black hole; however, the off-shell free energymore » tells us that this black hole should eventually tunnel into the stable large black hole. Finally, we discuss the reason why the temperature near the horizon is finite in the rainbow black hole by employing the running gravitational coupling constant, whereas it is divergent near the horizon in the ordinary Schwarzschild black hole.« less

Rotating solutions in critical Lovelock gravities

DOE PAGES

Cvetič, M.; Feng, Xing -Hui; Lü, H.; ...

2016-12-12

For appropriate choices of the coupling constants, the equations of motion of Lovelock gravities up to order n in the Riemann tensor can be factorized such that the theories admits a single (A)dS vacuum. In this paper we construct two classes of exact rotating metrics in such critical Lovelock gravities of order n in d = 2n + 1 dimensions. In one class, the n angular momenta in the n orthogonal spatial 2-planes are equal, and hence the metric is of cohomogeneity one. We construct these metrics in a Kerr-Schild form, but they can then be recast in terms ofmore » Boyer-Lindquist coordinates. The other class involves metrics with only a single non-vanishing angular momentum. Again we construct them in a Kerr-Schild form, but in this case it does not seem to be possible to recast them in Boyer-Lindquist form. Furthermore, both classes of solutions have naked curvature singularities, arising because of the over rotation of the configurations.« less

Proximity-induced superconductivity in all-silicon superconductor /normal-metal junctions

NASA Astrophysics Data System (ADS)

Chiodi, F.; Duvauchelle, J.-E.; Marcenat, C.; Débarre, D.; Lefloch, F.

2017-07-01

We have realized laser-doped all-silicon superconducting (S)/normal metal (N) bilayers of tunable thickness and dopant concentration. We observed a strong reduction of the bilayers' critical temperature when increasing the normal metal thickness, a signature of the highly transparent S/N interface associated to the epitaxial sharp laser doping profile. We extracted the interface resistance by fitting with the linearized Usadel equations, demonstrating a reduction of 1 order of magnitude from previous superconductor/doped Si interfaces. In this well-controlled crystalline system we exploited the low-resistance S/N interfaces to elaborate all-silicon lateral SNS junctions with long-range proximity effect. Their dc transport properties, such as the critical and retrapping currents, could be well understood in the diffusive regime. Furthermore, this work led to the estimation of important parameters in ultradoped superconducting Si, such as the Fermi velocity, the coherence length, or the electron-phonon coupling constant, fundamental to conceive all-silicon superconducting electronics.

Rotating solutions in critical Lovelock gravities

NASA Astrophysics Data System (ADS)

Cvetič, M.; Feng, Xing-Hui; Lü, H.; Pope, C. N.

2017-02-01

For appropriate choices of the coupling constants, the equations of motion of Lovelock gravities up to order n in the Riemann tensor can be factorized such that the theories admit a single (A)dS vacuum. In this paper we construct two classes of exact rotating metrics in such critical Lovelock gravities of order n in d = 2 n + 1 dimensions. In one class, the n angular momenta in the n orthogonal spatial 2-planes are equal, and hence the metric is of cohomogeneity one. We construct these metrics in a Kerr-Schild form, but they can then be recast in terms of Boyer-Lindquist coordinates. The other class involves metrics with only a single non-vanishing angular momentum. Again we construct them in a Kerr-Schild form, but in this case it does not seem to be possible to recast them in Boyer-Lindquist form. Both classes of solutions have naked curvature singularities, arising because of the over rotation of the configurations.

Rotating solutions in critical Lovelock gravities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cvetič, M.; Feng, Xing -Hui; Lü, H.

For appropriate choices of the coupling constants, the equations of motion of Lovelock gravities up to order n in the Riemann tensor can be factorized such that the theories admits a single (A)dS vacuum. In this paper we construct two classes of exact rotating metrics in such critical Lovelock gravities of order n in d = 2n + 1 dimensions. In one class, the n angular momenta in the n orthogonal spatial 2-planes are equal, and hence the metric is of cohomogeneity one. We construct these metrics in a Kerr-Schild form, but they can then be recast in terms ofmore » Boyer-Lindquist coordinates. The other class involves metrics with only a single non-vanishing angular momentum. Again we construct them in a Kerr-Schild form, but in this case it does not seem to be possible to recast them in Boyer-Lindquist form. Furthermore, both classes of solutions have naked curvature singularities, arising because of the over rotation of the configurations.« less

Spinor Field Nonlinearity and Space-Time Geometry

NASA Astrophysics Data System (ADS)

Saha, Bijan

2018-03-01

Within the scope of Bianchi type VI,VI0,V, III, I, LRSBI and FRW cosmological models we have studied the role of nonlinear spinor field on the evolution of the Universe and the spinor field itself. It was found that due to the presence of non-trivial non-diagonal components of the energy-momentum tensor of the spinor field in the anisotropic space-time, there occur some severe restrictions both on the metric functions and on the components of the spinor field. In this report we have considered a polynomial nonlinearity which is a function of invariants constructed from the bilinear spinor forms. It is found that in case of a Bianchi type-VI space-time, depending of the sign of self-coupling constants, the model allows either late time acceleration or oscillatory mode of evolution. In case of a Bianchi VI 0 type space-time due to the specific behavior of the spinor field we have two different scenarios. In one case the invariants constructed from bilinear spinor forms become trivial, thus giving rise to a massless and linear spinor field Lagrangian. This case is equivalent to the vacuum solution of the Bianchi VI 0 type space-time. The second case allows non-vanishing massive and nonlinear terms and depending on the sign of coupling constants gives rise to accelerating mode of expansion or the one that after obtaining some maximum value contracts and ends in big crunch, consequently generating space-time singularity. In case of a Bianchi type-V model there occur two possibilities. In one case we found that the metric functions are similar to each other. In this case the Universe expands with acceleration if the self-coupling constant is taken to be a positive one, whereas a negative coupling constant gives rise to a cyclic or periodic solution. In the second case the spinor mass and the spinor field nonlinearity vanish and the Universe expands linearly in time. In case of a Bianchi type-III model the space-time remains locally rotationally symmetric all the time, though the isotropy of space-time can be attained for a large proportionality constant. As far as evolution is concerned, depending on the sign of coupling constant the model allows both accelerated and oscillatory mode of expansion. A negative coupling constant leads to an oscillatory mode of expansion, whereas a positive coupling constant generates expanding Universe with late time acceleration. Both deceleration parameter and EoS parameter in this case vary with time and are in agreement with modern concept of space-time evolution. In case of a Bianchi type-I space-time the non-diagonal components lead to three different possibilities. In case of a full BI space-time we find that the spinor field nonlinearity and the massive term vanish, hence the spinor field Lagrangian becomes massless and linear. In two other cases the space-time evolves into either LRSBI or FRW Universe. If we consider a locally rotationally symmetric BI( LRSBI) model, neither the mass term nor the spinor field nonlinearity vanishes. In this case depending on the sign of coupling constant we have either late time accelerated mode of expansion or oscillatory mode of evolution. In this case for an expanding Universe we have asymptotical isotropization. Finally, in case of a FRW model neither the mass term nor the spinor field nonlinearity vanishes. Like in LRSBI case we have either late time acceleration or cyclic mode of evolution. These findings allow us to conclude that the spinor field is very sensitive to the gravitational one.

Long-Range Superexchange in Electron Transport Proteins

NASA Astrophysics Data System (ADS)

Gruschus, James Michael

A new Hamiltonian model for the calculation of long-range electronic couplings in complex molecular systems is presented. These couplings make possible the electron transfers occurring at several critical steps in photosynthesis and respiration. The couplings studied are demonstrated to arise from a mechanism known as superexchange, where the electrons of the insulating medium are intimately involved in the delocalization of the donor wavefunction tail, allowing significant interaction with the acceptor at much greater separations than could be achieved were the medium absent. Superexchange phenomena in molecules of moderate complexity are first compared to couplings calculated with the model Hamiltonian, with very encouraging results. The method is then applied to several cytochrome c proteins where electron transfer has been measured between a zinc-substituted porphyrin and a ruthenium complex ligated to several sites at the protein surface. The calculated couplings are in unprecedented agreement with experiment. Novel, analytical derivatives of the superexchange coupling with respect to the orbital energies and interactions are then carried out on these proteins yielding the general, chemically relevant result that the entire three-dimensional zone between redox sites is important in mediating the superexchange coupling, in contrast to the prevailing assumption that the coupling can be characterized by a one-dimensional pathway consisting primarily of chains of bonded atoms. In addition, the derivatives provide the most comprehensive ever, atom-by -atom visualization of the superexchange process. Using AMBER molecular dynamics trajectories of the cytochrome c proteins, the effect of structural fluctuations on superexchange is examined. The calculated couplings show a substantial variability, a result contrary to the constant coupling implicit in most present-day transfer rate theory. Couplings are also calculated on surfaces enveloping several variants of cytochrome c, as well as plastocyanin, cytochrome b _5, and cytochrome c peroxidase. The surfaces reveal important clues as to which conformations of the electron transport protein complexes actually give rise to electron transfer, a subject of broad biological interest.

The precarious couple effect: verbally inhibited men + critical, disinhibited women = bad chemistry.

PubMed

Swann, William B; Rentfrow, Peter J; Gosling, Samuel D

2003-12-01

When critical, verbally disinhibited women are paired with verbally inhibited men, relationship quality suffers, rendering the relationship precarious. This effect theoretically emerges when (a). verbally disinhibited women pair with relatively inhibited men (man-more-inhibited couples) and (b). the disinhibition of women in man-more-inhibited couples amplifies women's criticalness and alienates men. Three studies (Ns=437, 300, and 564) provided evidence that relationship quality suffered in man-more-inhibited couples; a 4th study (N=168) showed that the criticalness of women in man-more-inhibited couples did indeed undermine relationship quality. Implications for understanding the impact of gender expectations on relationships and for integrating behavioral and personological approaches to close relationships are discussed.

A novel solution for hydroxylated PAHs removal by oxidative coupling reaction using Mn oxide.

PubMed

Kang, Ki-Hoon; Lim, Dong-Min; Shin, Hyun-Sang

2008-01-01

In this study, removals of 1-naphthol by oxidative-coupling reaction using birnessite, one of the natural Mn oxides present in soil, was investigated in various experimental conditions (reaction time, Mn oxide loadings, pH). The removal efficiency of 1-naphthol by birnessite was high in all the experimental conditions, and UV-visible and mass spectrometric analyses on the supernatant after reaction confirmed that the reaction products were oligomers formed by oxidative-coupling reaction. Pseudo-first order rate constants, k, for the oxidative transformation of 1-naphthol by birnessite was derived from the kinetic experiments under various amounts of birnessite loadings, and using the observed pseudo-first order rate constants with respect to birnessite loadings, the surface area normalised specific rate constant, k(surf), was also determined to be 9.3 x 10(-4) (L/m(2).min) for 1-naphthol. In addition, the oxidative transformation of 1-naphthol was found to be dependent on solution pH, and the pseudo-first order rate constants were increased from 0.129 at pH 10 to 0.187 at pH 4. (c) IWA Publishing 2008.

Finite element approximation of the radiative transport equation in a medium with piece-wise constant refractive index

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehtikangas, O., E-mail: Ossi.Lehtikangas@uef.fi; Tarvainen, T.; Department of Computer Science, University College London, Gower Street, London WC1E 6BT

2015-02-01

The radiative transport equation can be used as a light transport model in a medium with scattering particles, such as biological tissues. In the radiative transport equation, the refractive index is assumed to be constant within the medium. However, in biomedical media, changes in the refractive index can occur between different tissue types. In this work, light propagation in a medium with piece-wise constant refractive index is considered. Light propagation in each sub-domain with a constant refractive index is modeled using the radiative transport equation and the equations are coupled using boundary conditions describing Fresnel reflection and refraction phenomena onmore » the interfaces between the sub-domains. The resulting coupled system of radiative transport equations is numerically solved using a finite element method. The approach is tested with simulations. The results show that this coupled system describes light propagation accurately through comparison with the Monte Carlo method. It is also shown that neglecting the internal changes of the refractive index can lead to erroneous boundary measurements of scattered light.« less

Non-minimally coupled varying constants quantum cosmologies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balcerzak, Adam, E-mail: abalcerz@wmf.univ.szczecin.pl

We consider gravity theory with varying speed of light and varying gravitational constant. Both constants are represented by non-minimally coupled scalar fields. We examine the cosmological evolution in the near curvature singularity regime. We find that at the curvature singularity the speed of light goes to infinity while the gravitational constant vanishes. This corresponds to the Newton's Mechanics limit represented by one of the vertex of the Bronshtein-Zelmanov-Okun cube [1,2]. The cosmological evolution includes both the pre-big-bang and post-big-bang phases separated by the curvature singularity. We also investigate the quantum counterpart of the considered theory and find the probability ofmore » transition of the universe from the collapsing pre-big-bang phase to the expanding post-big-bang phase.« less

Some results on a black hole with a global monopole in Poincaré gravity

NASA Astrophysics Data System (ADS)

Bezerra, Valdir B.; Ferreira, Cristine N.; Alvarenga, Elton P. J.

2018-06-01

The aim of this work is to study the thermodynamics and spin current of a system corresponding to a black hole containing a global monopole in the context of Poincaré gravity theory which is an extension of general relativity, in the sense that the intrinsic angular momentum of matter is also a source of gravitational interaction. Thus, in this work we find the solution corresponding to the spacetime under consideration by taking into account that the action which describes this system contains terms corresponding to the curvature and torsion. The metric obtained is a function of mass, solid angle deficit and the coupling constants of the quadratic terms of the curvature and torsion. In this model, the stability of the system is studied through the analysis of the Hawking temperature and the specific heat. In this context it was also studied the critical temperatures of the system considering positive or negative cosmological constant. In the vicinity of the black hole with a global monopole, where there is a logarithmic correction due to the relationship between the torsion and curvature fields, some analysis were done. We also study the AdS/dS limit where the black hole is analyzed from the topological point of view. Although the effect of spin current density at low energies is negligible, in the vicinity of strong gravitational fields it can generate an appreciable effect due to spin gravity coupling.

Predicted NMR properties of noble gas hydride cations RgH +

NASA Astrophysics Data System (ADS)

Cukras, Janusz; Sadlej, Joanna

2008-12-01

The NMR shielding constants and, for the first time, the spin-spin coupling constants of Rg and H in RgH + compounds for Rg = Ne, Ar, Kr, Xe have been investigated by non-relativistic Hartree-Fock (HF) and relativistic Dirac-Hartree-Fock (DHF) methods. Electron-correlation effects have been furthermore calculated using SOPPA and CCSD at the non-relativistic level. The correlation effects are large on both parameters and opposite to the relativistic effects. The results indicate that both the relativistic and correlation effects need to be taken into account in a quantitative computations, especially in the case of the spin-spin coupling constants.

Verification of the electron/proton coupled mechanism for phenolic H-atom transfer using a triplet π,π ∗ carbonyl

NASA Astrophysics Data System (ADS)

Yamaji, Minoru; Oshima, Juro; Hidaka, Motohiko

2009-06-01

Evidence for the coupled electron/proton transfer mechanism of the phenolic H-atom transfer between triplet π,π ∗ 3,3'-carbonylbis(7-diethylaminocoumarin) and phenol derivatives is obtained by using laser photolysis techniques. It was confirmed that the quenching rate constants of triplet CBC by phenols having positive Hammett constants do not follow the Rehm-Weller equation for electron transfer while those by phenols with negative Hammett constants do it. From the viewpoint of thermodynamic parameters for electron transfer, the crucial factors for phenolic H-atom transfer to π,π ∗ triplet are discussed.

A holographic c-theorem for Schrödinger spacetimes

DOE PAGES

Liu, James T.; Zhong, Weishun

2015-12-29

We prove a c-theorem for holographic renormalization group flows in a Schrodinger spacetime that demonstrates that the effective radius L(r) monotonically decreases from the UV to the IR, where r is the bulk radial coordinate. This result assumes that the bulk matter satisfies the null energy condition, but holds regardless of the value of the critical exponent z. We also construct several numerical examples in a model where the Schrodinger background is realized by a massive vector coupled to a real scalar. Finally, the full Schrodinger group is realized when z = 2, and in this case it is possiblemore » to construct solutions with constant effective z(r) = 2 along the entire flow.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yin, L. H., E-mail: lhyin@issp.ac.cn, E-mail: ypsun@issp.ac.cn; Yang, J.; Dai, J. M.

We have investigated the detailed magnetic, magnetoelectric (ME), magnetodielectric (MD) and thermal expansion properties in Co{sub 4}Nb{sub 2}O{sub 9} crystal. A magnetic-field-induced spin flop was observed below antiferromagnetic (AFM) transition temperature T{sub N}. Dielectric constant at applied magnetic field nearly diverges around the AFM transition, giving rise to a colossal MD effect as high as ∼138% around T{sub N}. Theoretical analysis of the ME and MD data revealed a major contribution of critical spin fluctuation to the colossal MD effect in Co{sub 4}Nb{sub 2}O{sub 9}. These results suggest that linear ME materials with large ME coupling might be potentially usedmore » to realize large MD effect for future application.« less

Structure and NMR spectra of some [2.2]paracyclophanes. The dilemma of [2.2]paracyclophane symmetry.

PubMed

Dodziuk, Helena; Szymański, Sławomir; Jaźwiński, Jarosław; Ostrowski, Maciej; Demissie, Taye Beyene; Ruud, Kenneth; Kuś, Piotr; Hopf, Henning; Lin, Shaw-Tao

2011-09-29

Density functional theory (DFT) quantum chemical calculations of the structure and NMR parameters for highly strained hydrocarbon [2.2]paracyclophane 1 and its three derivatives are presented. The calculated NMR parameters are compared with the experimental ones. By least-squares fitting of the (1)H spectra, almost all J(HH) coupling constants could be obtained with high accuracy. Theoretical vicinal J(HH) couplings in the aliphatic bridges, calculated using different basis sets (6-311G(d,p), and Huz-IV) reproduce the experimental values with essentially the same root-mean-square (rms) error of about 1.3 Hz, regardless of the basis set used. These discrepancies could be in part due to a considerable impact of rovibrational effects on the observed J(HH) couplings, since the latter show a measurable dependence on temperature. Because of the lasting literature controversies concerning the symmetry of parent compound 1, D(2h) versus D(2), a critical analysis of the relevant literature data is carried out. The symmetry issue is prone to confusion because, according to some literature claims, the two hypothetical enantiomeric D(2) structures of 1 could be separated by a very low energy barrier that would explain the occurrence of rovibrational effects on the observed vicinal J(HH) couplings. However, the D(2h) symmetry of 1 with a flat energy minimum could also account for these effects.

Direct Determinations of the πNN Coupling Constants

NASA Astrophysics Data System (ADS)

Ericson, T. E. O.; Loiseau, B.

1998-11-01

A novel extrapolation method has been used to deduce directly the charged πN N coupling constant from backward np differential scattering cross sections. The extracted value, g2c = 14.52(0.26) is higher than the indirectly deduced values obtained in nucleon-nucleon energy-dependent partial-wave analyses. Our preliminary direct value from a reanalysis of the GMO sum-rule points to an intermediate value of g2c about 13.97(30).

First determination of ground state electromagnetic moments of Fe 53

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, A. J.; Minamisono, K.; Rossi, D. M.

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

First determination of ground state electromagnetic moments of Fe 53

DOE PAGES

Miller, A. J.; Minamisono, K.; Rossi, D. M.; ...

2017-11-16

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

Diffusion of neon in white dwarf stars.

PubMed

Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

2010-12-01

Sedimentation of the neutron rich isotope 22Ne may be an important source of gravitational energy during the cooling of white dwarf stars. This depends on the diffusion constant for 22Ne in strongly coupled plasma mixtures. We calculate self-diffusion constants D(i) from molecular dynamics simulations of carbon, oxygen, and neon mixtures. We find that D(i) in a mixture does not differ greatly from earlier one component plasma results. For strong coupling (coulomb parameter Γ> few), D(i) has a modest dependence on the charge Z(i) of the ion species, D(i)∝Z(i)(-2/3). However, D(i) depends more strongly on Z(i) for weak coupling (smaller Γ). We conclude that the self-diffusion constant D(Ne) for 22Ne in carbon, oxygen, and neon plasma mixtures is accurately known so that uncertainties in D(Ne) should be unimportant for simulations of white dwarf cooling.

Strengthening and Improving Yield Asymmetry of Magnesium Alloys by Second Phase Particle Refinement Under the Guidance of Integrated Computational Materials Engineering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Dongsheng; Lavender, Curt

2015-05-08

Improving yield strength and asymmetry is critical to expand applications of magnesium alloys in industry for higher fuel efficiency and lower CO 2 production. Grain refinement is an efficient method for strengthening low symmetry magnesium alloys, achievable by precipitate refinement. This study provides guidance on how precipitate engineering will improve mechanical properties through grain refinement. Precipitate refinement for improving yield strengths and asymmetry is simulated quantitatively by coupling a stochastic second phase grain refinement model and a modified polycrystalline crystal viscoplasticity φ-model. Using the stochastic second phase grain refinement model, grain size is quantitatively determined from the precipitate size andmore » volume fraction. Yield strengths, yield asymmetry, and deformation behavior are calculated from the modified φ-model. If the precipitate shape and size remain constant, grain size decreases with increasing precipitate volume fraction. If the precipitate volume fraction is kept constant, grain size decreases with decreasing precipitate size during precipitate refinement. Yield strengths increase and asymmetry approves to one with decreasing grain size, contributed by increasing precipitate volume fraction or decreasing precipitate size.« less

Renormalization group fixed points of foliated gravity-matter systems

NASA Astrophysics Data System (ADS)

Biemans, Jorn; Platania, Alessia; Saueressig, Frank

2017-05-01

We employ the Arnowitt-Deser-Misner formalism to study the renormalization group flow of gravity minimally coupled to an arbitrary number of scalar, vector, and Dirac fields. The decomposition of the gravitational degrees of freedom into a lapse function, shift vector, and spatial metric equips spacetime with a preferred (Euclidean) "time"- direction. In this work, we provide a detailed derivation of the renormalization group flow of Newton's constant and the cosmological constant on a flat Friedmann-Robertson-Walker background. Adding matter fields, it is shown that their contribution to the flow is the same as in the covariant formulation and can be captured by two parameters d g d λ . We classify the resulting fixed point structure as a function of these parameters finding that the existence of non-Gaussian renormalization group fixed points is rather generic. In particular the matter content of the standard model and its most common extensions gives rise to one non-Gaussian fixed point with real critical exponents suitable for Asymptotic Safety. Moreover, we find non-Gaussian fixed points for any number of scalar matter fields, making the scenario attractive for cosmological model building.

2JHH-resolved HSQC: Exclusive determination of geminal proton-proton coupling constants

NASA Astrophysics Data System (ADS)

Marcó, Núria; Nolis, Pau; Gil, Roberto R.; Parella, Teodor

2017-09-01

The measurement of two-bond proton-proton coupling constants (2JHH) in prochiral CH2 groups from the F2 dimension of 2D spectra is not easy due to the usual presence of complex multiplet J patterns, line broadening effects and strong coupling artifacts. These drawbacks are particularly pronounced and frequent in AB spin systems, as those normally exhibited by the pair of diastereotopic CH2 protons. Here, a novel 2JHH-resolved HSQC experiment for the exclusive and accurate determination of the magnitude of 2JHH from the doublet displayed along the highly-resolved indirect F1 dimension is described. A pragmatic 2JHH NMR profile affords a fast overview of the full range of existing 2JHH values. In addition, a 2JHH/δ(13C)-scaled version proves to be an efficient solution when severe signal overlapping complicate a rigorous analysis. The performance of the method is compared with other current techniques and illustrated by the determination of challenging residual dipolar 2DHH coupling constants of small molecules dissolved in weakly orienting media.

Critical line of 2+1 flavor QCD

NASA Astrophysics Data System (ADS)

Cea, Paolo; Cosmai, Leonardo; Papa, Alessandro

2014-04-01

We determine the curvature of the (pseudo)critical line of QCD with nf = 2 + 1 staggered fermions at nonzero temperature and quark density by analytic continuation from imaginary chemical potentials. Monte Carlo simulations are performed by adopting the highly improved staggered quarks /tree action discretization, as implemented in the code by the MILC Collaboration, suitably modified to include a nonzero imaginary baryon chemical potential. We work on a line of constant physics, as determined in Ref. [1], adjusting the couplings so as to keep the strange quark mass ms fixed at its physical value, with a light to strange mass ratio of ml/ms=1/20. In the present investigation, we set the chemical potential at the same value for the three quark species, μl=μs≡μ. We explore lattices of different spatial extensions, 163×6 and 243×6, to check for finite size effects, and present results on a 323×8 lattice, to check for finite cutoff effects. We discuss our results for the curvature κ of the (pseudo)critical line at μ =0, which indicate κ=0.018(4), and compare them with previous lattice determinations by alternative methods and with experimental determinations of the freeze-out curve.

Synthesis of coupled resonator optical waveguides by cavity aggregation.

PubMed

Muñoz, Pascual; Doménech, José David; Capmany, José

2010-01-18

In this paper, the layer aggregation method is applied to coupled resonator optical waveguides. Starting from the frequency transfer function, the method yields the coupling constants between the resonators. The convergence of the algorithm developed is examined and the related parameters discussed.

S-duality constraint on higher-derivative couplings

NASA Astrophysics Data System (ADS)

Garousi, Mohammad R.

2014-05-01

The Riemann curvature correction to the type II supergravity at eightderivative level in string frame is given as . For constant dilaton, it has been extended in the literature to the S-duality invariant form by extending the dilaton factor in the Einstein frame to the non-holomorphic Eisenstein series. For non-constant dilaton, however, there are various couplings in the Einstein frame which are not consistent with the S-duality. By constructing the tensors t 2 n from Born-Infeld action, we include the appropriate Ricci and scalar curvatures as well as the dilaton couplings to make the above action to be consistent with the S-duality.

40 CFR 86.078-3 - Abbreviations.

Code of Federal Regulations, 2010 CFR

2010-07-01

..., and for 1985 and Later Model Year New Gasoline Fueled, Natural Gas-Fueled, Liquefied Petroleum Gas... feet per hour. CFV—Critical flow venturi. CFV-CVS—Critical flow venturi—constant volume sampler... pump—constant volume sampler. ppm—parts per million by volume. ppm C—parts per million, carbon. psi...

Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory

NASA Astrophysics Data System (ADS)

Sychrovský, Vladimír; Gräfenstein, Jürgen; Cremer, Dieter

2000-09-01

For the first time, a complete implementation of coupled perturbed density functional theory (CPDFT) for the calculation of NMR spin-spin coupling constants (SSCCs) with pure and hybrid DFT is presented. By applying this method to several hydrides, hydrocarbons, and molecules with multiple bonds, the performance of DFT for the calculation of SSCCs is analyzed in dependence of the XC functional used. The importance of electron correlation effects is demonstrated and it is shown that the hybrid functional B3LYP leads to the best accuracy of calculated SSCCs. Also, CPDFT is compared with sum-over-states (SOS) DFT where it turns out that the former method is superior to the latter because it explicitly considers the dependence of the Kohn-Sham operator on the perturbed orbitals in DFT when calculating SSCCs. The four different coupling mechanisms contributing to the SSCC are discussed in connection with the electronic structure of the molecule.

Metastability in the Spin-1 Blume-Emery-Griffiths Model within Constant Coupling Approximation

NASA Astrophysics Data System (ADS)

Ekiz, C.

2017-02-01

In this paper, the equilibrium properties of spin-1 Blume-Emery-Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable states and free energy of the model are investigated. The states are defined in terms of local minima of the free energy of system. The numerical calculations are presented for several values of exchange interactions on the simple cubic lattice with q = 6.

Directional abnormalities of vestibular and optokinetic responses in cerebellar disease

NASA Technical Reports Server (NTRS)

Walker, M. F.; Zee, D. S.; Shelhamer, M. J. (Principal Investigator)

1999-01-01

Directional abnormalities of vestibular and optokinetic responses in patients with cerebellar degeneration are reported. Three-axis magnetic search-coil recordings of the eye and head were performed in eight cerebellar patients. Among these patients, examples of directional cross-coupling were found during (1) high-frequency, high-acceleration head thrusts; (2) constant-velocity chair rotations with the head fixed; (3) constant-velocity optokinetic stimulation; and (4) following repetitive head shaking. Cross-coupling during horizontal head thrusts consisted of an inappropriate upward eye-velocity component. In some patients, sustained constant-velocity yaw-axis chair rotations produced a mixed horizontal-torsional nystagmus and/or an increase in the baseline vertical slow-phase velocity. Following horizontal head shaking, some patients showed an increase in the slow-phase velocity of their downbeat nystagmus. These various forms of cross-coupling did not necessarily occur to the same degree in a given patient; this suggests that different mechanisms may be responsible. It is suggested that cross-coupling during head thrusts may reflect a loss of calibration of brainstem connections involved in the direct vestibular pathways, perhaps due to dysfunction of the flocculus. Cross-coupling during constant-velocity rotations and following head shaking may result from a misorientation of the angular eye-velocity vector in the velocity-storage system. Finally, responses to horizontal optokinetic stimulation included an inappropriate torsional component in some patients. This suggests that the underlying organization of horizontal optokinetic tracking is in labyrinthine coordinates. The findings are also consistent with prior animal-lesion studies that have shown a role for the vestibulocerebellum in the control of the direction of the VOR.

High modulation bandwidth of a light-emitting diode with surface plasmon coupling (Conference Presentation)

NASA Astrophysics Data System (ADS)

Lin, Chun-Han; Tu, Charng-Gan; Yao, Yu-Feng; Chen, Sheng-Hung; Su, Chia-Ying; Chen, Hao-Tsung; Kiang, Yean-Woei; Yang, Chih-Chung

2017-02-01

Besides lighting, LEDs can be used for indoor data transmission. Therefore, a large modulation bandwidth becomes an important target in the development of visible LED. In this regard, enhancing the radiative recombination rate of carriers in the quantum wells of an LED is a useful method since the modulation bandwidth of an LED is related to the carrier decay rate besides the device RC time constant To increase the carrier decay rate in an LED without sacrificing its output power, the technique of surface plasmon (SP) coupling in an LED is useful. In this paper, the increases of modulation bandwidth by reducing mesa size, decreasing active layer thickness, and inducing SP coupling in blue- and green-emitting LEDs are illustrated. The results are demonstrated by comparing three different LED surface structures, including bare p-type surface, GaZnO current spreading layer, and Ag nanoparticles (NPs) for inducing SP coupling. In a single-quantum-well, blue-emitting LED with a circular mesa of 10 microns in radius, SP coupling results in a modulation bandwidth of 528.8 MHz, which is believed to be the record-high level. A smaller RC time constant can lead to a higher modulation bandwidth. However, when the RC time constant is smaller than 0.2 ns, its effect on modulation bandwidth saturates. The dependencies of modulation bandwidth on injected current density and carrier decay time confirm that the modulation bandwidth is essentially inversely proportional to a time constant, which is inversely proportional to the square-root of carrier decay rate and injected current density.

Hysteretic transitions in the Kuramoto model with inertia.

PubMed

Olmi, Simona; Navas, Adrian; Boccaletti, Stefano; Torcini, Alessandro

2014-10-01

We report finite-size numerical investigations and mean-field analysis of a Kuramoto model with inertia for fully coupled and diluted systems. In particular, we examine, for a gaussian distribution of the frequencies, the transition from incoherence to coherence for increasingly large system size and inertia. For sufficiently large inertia the transition is hysteretic, and within the hysteretic region clusters of locked oscillators of various sizes and different levels of synchronization coexist. A modification of the mean-field theory developed by Tanaka, Lichtenberg, and Oishi [Physica D 100, 279 (1997)] allows us to derive the synchronization curve associated to each of these clusters. We have also investigated numerically the limits of existence of the coherent and of the incoherent solutions. The minimal coupling required to observe the coherent state is largely independent of the system size, and it saturates to a constant value already for moderately large inertia values. The incoherent state is observable up to a critical coupling whose value saturates for large inertia and for finite system sizes, while in the thermodinamic limit this critical value diverges proportionally to the mass. By increasing the inertia the transition becomes more complex, and the synchronization occurs via the emergence of clusters of whirling oscillators. The presence of these groups of coherently drifting oscillators induces oscillations in the order parameter. We have shown that the transition remains hysteretic even for randomly diluted networks up to a level of connectivity corresponding to a few links per oscillator. Finally, an application to the Italian high-voltage power grid is reported, which reveals the emergence of quasiperiodic oscillations in the order parameter due to the simultaneous presence of many competing whirling clusters.

Effects of the two-gap nature on the microwave conductivity of polycrystalline Mg B2 films with a critical temperature of 39 K

NASA Astrophysics Data System (ADS)

Lee, Sang Young; Lee, J. H.; Han, Jung Hoon; Moon, S. H.; Lee, H. N.; Booth, James C.; Claassen, J. H.

2005-03-01

The surface resistance (RS) and the real part (σ1) of the microwave complex conductivity of a ˜380-nm -thick polycrystalline MgB2 film with the critical temperature (TC) of 39.3K were investigated at frequency ˜8.5GHz as a function of temperature. Two distinct coherence peaks were observed in the σ1 vs temperature curve at Ttilde 0.5TC and ˜0.9TC , respectively, providing a direct evidence for the two-gap nature of MgB2 . The film is shown to have a π -band gap energy of ˜1.7meV . For the MgB2 film ion milled down to the thickness of ˜320nm , two coherence peaks were still observable with the first conductivity peak at ˜0.6TC . The inferred π -band gap energy of ˜2.0meV is higher than before ion milling. Reduced normal-state conductivity at TC and RS at temperatures below 15K were found for the ion-milled film. Calculations based on the weak-coupling BCS theory and the strong coupling theory suggest that both σ and π bands contribute to σ1 of the polycrystalline MgB2 films significantly. Our results are in contrast with the observation of single coherence peak, ascribed to the dominant role of the π band, in the microwave conductivity of c -axis-oriented MgB2 films reported by Jin [Phys. Rev. Lett. 91, 127006 (2003)]. Variations in the interband coupling constants with the level of disorder can account for the different TC and σ1 behavior of the as-grown and ion-milled films.

A DFT based ligand field model for magnetic exchange coupling in transition metal dimer complexes:. (ii) application to magnetic systems with more than one unpaired electron per site

NASA Astrophysics Data System (ADS)

Atanasov, M.; Daul, C. A.

2003-11-01

The DFT based ligand field model for magnetic exchange coupling proposed recently, has been extended to systems containing more than one unpaired electron per site. The guidelines for this extension are described using a model example - the complex (NH 3) 3Cr III(OH) 3Cr III (NH 3) 33+. The exchange Hamiltonian, H ex=-J 12S1S2 has been simplified using symmetry principles, i.e. utilizing the D 3h(C 3v) Cr III - dimer(site) symmetry. Both antiferro- and ferromagnetic exchange coupling constants are found to yield important contributions to the value of the (negative, antiferromagnetic) exchange coupling constant in good agreement with experiment.

Flux Renormalization in Constant Power Burnup Calculations

DOE PAGES

Isotalo, Aarno E.; Aalto Univ., Otaniemi; Davidson, Gregory G.; ...

2016-06-15

To more accurately represent the desired power in a constant power burnup calculation, the depletion steps of the calculation can be divided into substeps and the neutron flux renormalized on each substep to match the desired power. Here, this paper explores how such renormalization should be performed, how large a difference it makes, and whether using renormalization affects results regarding the relative performance of different neutronics–depletion coupling schemes. When used with older coupling schemes, renormalization can provide a considerable improvement in overall accuracy. With previously published higher order coupling schemes, which are more accurate to begin with, renormalization has amore » much smaller effect. Finally, while renormalization narrows the differences in the accuracies of different coupling schemes, their order of accuracy is not affected.« less

Constant-roll (quasi-)linear inflation

NASA Astrophysics Data System (ADS)

Karam, A.; Marzola, L.; Pappas, T.; Racioppi, A.; Tamvakis, K.

2018-05-01

In constant-roll inflation, the scalar field that drives the accelerated expansion of the Universe is rolling down its potential at a constant rate. Within this framework, we highlight the relations between the Hubble slow-roll parameters and the potential ones, studying in detail the case of a single-field Coleman-Weinberg model characterised by a non-minimal coupling of the inflaton to gravity. With respect to the exact constant-roll predictions, we find that assuming an approximate slow-roll behaviour yields a difference of Δ r = 0.001 in the tensor-to-scalar ratio prediction. Such a discrepancy is in principle testable by future satellite missions. As for the scalar spectral index ns, we find that the existing 2-σ bound constrains the value of the non-minimal coupling to ξphi ~ 0.29–0.31 in the model under consideration.

The microwave spectrum of a triplet carbene: HCCN in the X 3Sigma - state

NASA Astrophysics Data System (ADS)

Saito, Shuji; Endo, Yasuki; Hirota, Eizi

1984-02-01

A simple carbene, the HCCN radical, has been identified in the gas phase using a microwave spectroscopic method. The HCCN molecule was generated in a free space absorption cell by the reaction of CH3CN with the microwave discharge products of CF4. Five rotational transitions, each split into three fine structure components, were observed in the region of 110 to 198 GHz. No hyperfine structure was resolved, although some of the observed lines showed broadening. The rotational constant, the centrifugal distortion constant, the spin-spin coupling constant, and the spin-rotation coupling constant were determined with good precision. The observed spectrum is completely consistent with that expected for a linear molecule in a 3Σ state, in agreement with an earlier matrix EPR study of Bernheim et al. [J. Chem. Phys. 43, 196 (1965)].

Causality Analysis: Identifying the Leading Element in a Coupled Dynamical System

PubMed Central

BozorgMagham, Amir E.; Motesharrei, Safa; Penny, Stephen G.; Kalnay, Eugenia

2015-01-01

Physical systems with time-varying internal couplings are abundant in nature. While the full governing equations of these systems are typically unknown due to insufficient understanding of their internal mechanisms, there is often interest in determining the leading element. Here, the leading element is defined as the sub-system with the largest coupling coefficient averaged over a selected time span. Previously, the Convergent Cross Mapping (CCM) method has been employed to determine causality and dominant component in weakly coupled systems with constant coupling coefficients. In this study, CCM is applied to a pair of coupled Lorenz systems with time-varying coupling coefficients, exhibiting switching between dominant sub-systems in different periods. Four sets of numerical experiments are carried out. The first three cases consist of different coupling coefficient schemes: I) Periodic–constant, II) Normal, and III) Mixed Normal/Non-normal. In case IV, numerical experiment of cases II and III are repeated with imposed temporal uncertainties as well as additive normal noise. Our results show that, through detecting directional interactions, CCM identifies the leading sub-system in all cases except when the average coupling coefficients are approximately equal, i.e., when the dominant sub-system is not well defined. PMID:26125157

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karabacak, Özkan, E-mail: ozkan2917@gmail.com; Department of Electronic Systems, Aalborg University, 9220 Aalborg East; Alikoç, Baran, E-mail: alikoc@itu.edu.tr

Motivated by the chaos suppression methods based on stabilizing an unstable periodic orbit, we study the stability of synchronized periodic orbits of coupled map systems when the period of the orbit is the same as the delay in the information transmission between coupled units. We show that the stability region of a synchronized periodic orbit is determined by the Floquet multiplier of the periodic orbit for the uncoupled map, the coupling constant, the smallest and the largest Laplacian eigenvalue of the adjacency matrix. We prove that the stabilization of an unstable τ-periodic orbit via coupling with delay τ is possiblemore » only when the Floquet multiplier of the orbit is negative and the connection structure is not bipartite. For a given coupling structure, it is possible to find the values of the coupling strength that stabilizes unstable periodic orbits. The most suitable connection topology for stabilization is found to be the all-to-all coupling. On the other hand, a negative coupling constant may lead to destabilization of τ-periodic orbits that are stable for the uncoupled map. We provide examples of coupled logistic maps demonstrating the stabilization and destabilization of synchronized τ-periodic orbits as well as chaos suppression via stabilization of a synchronized τ-periodic orbit.« less

Wideband tunable wavelength-selective coupling in asymmetric side-polished fiber coupler with dispersive interlayer.

PubMed

Chen, Nan-Kuang; Lee, Cheng-Ling; Chi, Sien

2007-12-24

We demonstrate tunable highly wavelength-selective filter based on a 2 x 2 asymmetric side-polished fiber coupler with dispersive interlayer in one of the coupling arms. The asymmetric fiber coupler is made of two side-polished fibers using identical single-mode fibers and one of the polished fibers is further chemically etched at the central evanescent coupling region to gain closer to the core. An optical liquid with different dispersion characteristics than that of silica fiber is used to fill up the etched hollow and therefore the propagation constant for the polished fiber with dispersive liquid becomes more dispersive and crosses with that of another untreated polished fiber. The location of the cross point and the cross angle between two propagation constant curves determine the coupling wavelength and coupling bandwidth as well as channel wavelength separation, respectively. The coupling wavelength can be tuned at least wider than 84 nm (1.326-1.410 microm) under index variation of 0.004 and with coupling ratios of higher than 30 dB.

Proof of factorization of χ _{cJ} production in non-equilibrium QCD at RHIC and LHC in color singlet mechanism

NASA Astrophysics Data System (ADS)

Nayak, Gouranga C.

2017-12-01

Recently we have proved the factorization of NRQCD S-wave heavy quarkonium production at all orders in coupling constant. In this paper we extend this to prove the factorization of infrared divergences in χ _{cJ} production from color singlet c{\\bar{c}} pair in non-equilibrium QCD at RHIC and LHC at all orders in coupling constant. This can be relevant to study the quark-gluon plasma at RHIC and LHC.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pribram-Jones, A.; Burke, K.

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

Coupling constant for N*(1535)N{rho}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie Jujun; Graduate University of Chinese Academy of Sciences, Beijing 100049; Wilkin, Colin

2008-05-15

The value of the N*(1535)N{rho} coupling constant g{sub N*N{rho}} derived from the N*(1535){yields}N{rho}{yields}N{pi}{pi} decay is compared with that deduced from the radiative decay N*(1535){yields}N{gamma} using the vector-meson-dominance model. On the basis of an effective Lagrangian approach, we show that the values of g{sub N*N{rho}} extracted from the available experimental data on the two decays are consistent, though the error bars are rather large.

Rod electrical coupling is controlled by a circadian clock and dopamine in mouse retina

PubMed Central

Jin, Nan Ge; Chuang, Alice Z; Masson, Philippe J; Ribelayga, Christophe P

2015-01-01

Key points Rod photoreceptors play a key role in vision in dim light; in the mammalian retina, although rods are anatomically connected or coupled by gap junctions, a type of electrical synapse, the functional importance and regulation of rod coupling has remained elusive. We have developed a new technique in the mouse: perforated patch-clamp recording of rod inner segments in isolated intact retinae maintained by superfusion. We find that rod electrical coupling is controlled by a circadian clock and dopamine, and is weak during the day and stronger at night. The results also indicate that the signal-to-noise ratio for a dim light response is increased at night because of coupling. Our observations will provide a framework for understanding the daily variations in human vision as well as the basis of specific retinal malfunctions. Abstract Rod single-photon responses are critical for vision in dim light. Electrical coupling via gap junction channels shapes the light response properties of vertebrate photoreceptors, but the regulation of rod coupling and its impact on the single-photon response have remained unclear. To directly address these questions, we developed a perforated patch-clamp recording technique and recorded from single rod inner segments in isolated intact neural mouse retinae, maintained by superfusion. Experiments were conducted at different times of the day or under constant environmental conditions, at different times across the circadian cycle. We show that rod electrical coupling is regulated by a circadian clock and dopamine, so that coupling is weak during the day and strong at night. Altogether, patch-clamp recordings of single-photon responses in mouse rods, tracer coupling, receptive field measurements and pharmacological manipulations of gap junction and dopamine receptor activity provide compelling evidence that rod coupling is modulated in a circadian manner. These data are consistent with computer modelling. At night, single-photon responses are smaller due to coupling, but the signal-to-noise ratio for a dim (multiphoton) light response is increased at night because of signal averaging between coupled rods. PMID:25616058

Dynamics of a spherically symmetric inhomogeneous coupled dark energy model with coupling term proportional to non relatvistic matter

NASA Astrophysics Data System (ADS)

Izquierdo, Germán; Blanquet-Jaramillo, Roberto C.; Sussman, Roberto A.

2018-01-01

The quasi-local scalar variables approach is applied to a spherically symmetric inhomogeneous Lemaître-Tolman-Bondi metric containing a mixture of non-relativistic cold dark matter and coupled dark energy with constant equation of state. The quasi-local coupling term considered is proportional to the quasi-local cold dark matter energy density and a quasi-local Hubble factor-like scalar via a coupling constant α . The autonomous numerical system obtained from the evolution equations is classified for different choices of the free parameters: the adiabatic constant of the dark energy w and α . The presence of a past attractor in a non-physical region of the energy densities phase-space of the system makes the coupling term non physical when the energy flows from the matter to the dark energy in order to avoid negative values of the dark energy density in the past. On the other hand, if the energy flux goes from dark energy to dark matter, the past attractor lies in a physical region. The system is also numerically solved for some interesting initial profiles leading to different configurations: an ever expanding mixture, a scenario where the dark energy is completely consumed by the non-relativistic matter by means of the coupling term, a scenario where the dark energy disappears in the inner layers while the outer layers expand as a mixture of both sources, and, finally, a structure formation toy model scenario, where the inner shells containing the mixture collapse while the outer shells expand.

Slowly-rotating neutron stars in massive bigravity

NASA Astrophysics Data System (ADS)

Sullivan, A.; Yunes, N.

2018-02-01

We study slowly-rotating neutron stars in ghost-free massive bigravity. This theory modifies general relativity by introducing a second, auxiliary but dynamical tensor field that couples to matter through the physical metric tensor through non-linear interactions. We expand the field equations to linear order in slow rotation and numerically construct solutions in the interior and exterior of the star with a set of realistic equations of state. We calculate the physical mass function with respect to observer radius and find that, unlike in general relativity, this function does not remain constant outside the star; rather, it asymptotes to a constant a distance away from the surface, whose magnitude is controlled by the ratio of gravitational constants. The Vainshtein-like radius at which the physical and auxiliary mass functions asymptote to a constant is controlled by the graviton mass scaling parameter, and outside this radius, bigravity modifications are suppressed. We also calculate the frame-dragging metric function and find that bigravity modifications are typically small in the entire range of coupling parameters explored. We finally calculate both the mass-radius and the moment of inertia-mass relations for a wide range of coupling parameters and find that both the graviton mass scaling parameter and the ratio of the gravitational constants introduce large modifications to both. These results could be used to place future constraints on bigravity with electromagnetic and gravitational-wave observations of isolated and binary neutron stars.

High-resolution molecular-beam spectroscopy of NaCN and Na 13CN

NASA Astrophysics Data System (ADS)

van Vaals, J. J.; Meerts, W. Leo; Dymanus, A.

The sodium cyanide molecule was studied by molecular-beam electric-resonance spectroscopy in the microwave region. We used the seeded-beam technique to produce a supersonic beam with strong translational, rotational and vibrational cooling. In the frequency range 9.5-40 GHz we observed and identified for NaCN 186 and for Na 13CN 107 hyperfine transitions in 20 and 16 rotational transitions, respectively, all in the ground vibrational state. The rotational, the five quartic and three sextic centrifugal distortion constants of NaCN are: A″ = 57921.954(7) MHz; B″ = 8369.312(2) MHz, C″ = 7272.712(2) MHz. All quadrupole and several spin-rotation coupling constants for the hyperfine interaction were evaluated. The quadrupole coupling constants (in MHz) for NaCN are: eQq12(Na) = -5.344(5), eQq12 = 2.397(7). eQq12(N) = 2.148(4), eQq12(N) = -4.142(5). From these constants and those of Na 13CN we have determined the principal components of the quadrupole coupling tensor for potassium and nitrogen. The structure of sodium cyanide evaluated from the rotational constants of NaCN and Na 13CN was found to be T shaped, similar to the structure of KCN but completely different from the linear isocyanide configuration of LiNC. The effective structural parameters for sodium cyanide in the ground vibrational state are: rCN = 1.170(4) Å, rNaC = 2.379(15) Å, rN12N = 2.233(15) Å, in gratifying agreement with ab initio calculations. Both the geometrical structure and the hyperfine coupling justify the conclusion that the CN group in gaseous sodium cyanide approximately can be considered as a free CN - ion.

Possible evolution of a bouncing universe in cosmological models with non-minimally coupled scalar fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pozdeeva, Ekaterina O.; Vernov, Sergey Yu.; Skugoreva, Maria A.

2016-12-01

We explore dynamics of cosmological models with bounce solutions evolving on a spatially flat Friedmann-Lemaître-Robertson-Walker background. We consider cosmological models that contain the Hilbert-Einstein curvature term, the induced gravity term with a negative coupled constant, and even polynomial potentials of the scalar field. Bounce solutions with non-monotonic Hubble parameters have been obtained and analyzed. The case when the scalar field has the conformal coupling and the Higgs-like potential with an opposite sign is studied in detail. In this model the evolution of the Hubble parameter of the bounce solution essentially depends on the sign of the cosmological constant.

Quantum Discord Preservation for Two Quantum-Correlated Qubits in Two Independent Reserviors

NASA Astrophysics Data System (ADS)

Xu, Lan

2018-03-01

We investigate the dynamics of quantum discord using an exactly solvable model where two qubits coupled to independent thermal environments. The quantum discord is employed as a non-classical correlation quantifier. By studying the quantum discord of a class of initial states, we find discord remains preserve for a finite time. The effects of the temperature, initial-state parameter, system-reservoir coupling constant and temperature difference parameter of the two independent reserviors are also investigated. We discover that the quantum nature loses faster in high temperature, however, one can extend the time of quantum nature by choosing smaller system-reservoir coupling constant, larger certain initial-state parameter and larger temperature difference parameter.

Non-destructive tests for railway evaluation: Detection of fouling and joint interpretation of GPR and track geometric parameters - COST Action TU1208

NASA Astrophysics Data System (ADS)

Solla, Mercedes; Fontul, Simona; Marecos, Vânia; Loizos, Andreas

2016-04-01

During the last years high-performance railway lines have increased both their number and capabilities. As all types of infrastructures, railways have to maintain a proper behaviour during the entire life cycle. This work is focused on the analysis of the GPR method and its capabilities to detect defects in both infra and superstructure in railways. Different GPR systems and frequency antennas (air-coupled with antennas of 1.0 and 1.8 GHz, and ground-coupled with antennas of 1.0 and 2.3 GHz) were compared to establish the best procedures. For the assessment of the ground conditions, both GPR systems were used in combination with Falling Weight Deflectometer (FWD) load tests, in order to evaluate the bearing capacity of the subgrade. Moreover, Light Falling Weight Deflectometer (LFWD) measures were performed for the validation of the interpretation of the damaged areas identified from GPR and FWD tests. Finally, to corroborate the joint interpretation of GPR and FWD-LFWD, drill cores were extracted in the damaged areas identified based on the field data. Comparing all the data, a good agreement was obtained between the methods, when identifying both anomalous deflections and reflections. It was also demonstrated that ground-coupled systems have clear advantages compared to air-coupled systems since these antennas provide both better signal penetration and vertical resolution to detect fine details like cracking. Regarding the assessment of the thickness, three different high-speed track infrastructure solutions were constructed in a physical model, using asphalt as subballast layer. Four different antennas were used, two ground- and two air-coupled systems. Two different methodologies were assumed to calibrate the velocity of wave propagation: coring and metal plate. Comparing the results obtained, it was observed that the ground-coupled system provided higher values of wave velocity than the air-coupled system. The velocity values were also obtained by the amplitude or metal plate method with the air-coupled system. These velocities values were similar to those values obtained with the ground-coupled system, when using the coring method. Some laboratory tests were also developed in this work aiming to evaluate the dielectric constants for different levels of ballast fouling (0, 7.5 and 15%). The effect of the water presence on the dielectric constant was also evaluated by simulating different water contents: 5.5, 10 and 14%. Different GPR systems and configuration were used. The results have demonstrated that dielectric values increase with the increasing of fouling conditions. The dielectric constants also increase with the increasing of water content. However, the analysis of all the results obtained has revealed that values are more sensitive to the fouling level rather than to the water content variation. The dielectric constants obtained with a frequency of 1.0 GHz were slightly lower than those obtained with higher frequencies of 1.8 and 2.3 GHz. Additionally, the dielectric constants obtained for all the measurements, increasing fouling conditions and water contents, with a frequency of 1.0 GHz, were also different. Thus, the dielectric constant values obtained with the ground-coupled antenna were slightly lower than those obtained with the air-coupled antenna.

Electrical switching and oscillations in vanadium dioxide

NASA Astrophysics Data System (ADS)

Pergament, Alexander; Velichko, Andrey; Belyaev, Maksim; Putrolaynen, Vadim

2018-05-01

We have studied electrical switching with S-shaped I-V characteristics in two-terminal MOM devices based on vanadium dioxide thin films. The switching effect is associated with the metal-insulator phase transition. Relaxation oscillations are observed in circuits with VO2-based switches. Dependences of the oscillator critical frequency Fmax, threshold power and voltage, as well as the time of current rise, on the switching structure size are obtained by numerical simulation. The empirical dependence of the threshold voltage on the switching region dimensions and film thickness is found. It is shown that, for the VO2 channel sizes of 10 × 10 nm, Fmax can reach the value of 300 MHz at a film thickness of 20 nm. Next, it is shown that oscillatory neural networks can be implemented on the basis of coupled VO2 oscillators. For the weak capacitive coupling, we revealed the dependence of the phase difference upon synchronization on the coupling capacitance value. When the switches are scaled down, the limiting time of synchronization is reduced to Ts 13 μs, and the number of oscillation periods for the entering to the synchronization mode remains constant, Ns 17. In the case of weak thermal coupling in the synchronization mode, we observe in-phase behavior of oscillators, and there is a certain range of parameters of the supply current, in which the synchronization effect becomes possible. With a decrease in dimensions, a decrease in the thermal coupling action radius is observed, which can vary in the range from 0.5 to 50 μm for structures with characteristic dimensions of 0.1-5 μm, respectively. Thermal coupling may have a promising effect for realization of a 3D integrated oscillatory neural network.

A Study of 2-Iodobutane by Rotational Spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arsenault, Eric A.; Obenchain, Daniel A.; Choi, Yoon Jeong

2016-09-15

The rotational transitions belonging to 2-iodobutane (sec-butyl-iodide, CH3CHICH2CH3) have been measured over the frequency range 5.5-16.5 GHz via jet-pulsed Fourier transform microwave (FTMW) spectroscopy. The complete nuclear quadrupole coupling tensor of iodine, ¬, has been obtained for the gauche (g)-, anti (a)-, and gauche0 (g0)-conformers, as well as the four 13C isotopologues of the gauche species. Rotational constants, centrifugal distortion constants, quadrupole coupling constants, and nuclear spin-rotation constants were determined for each species. Changes in the ¬ of the iodine nucleus, resulting from conformational and isotopic dierences, will be discussed. Isotopic substitution of g-2-iodobutane allowed for a rs structure tomore » be determined for the carbon backbone. Additionally, isotopic substitution, in conjunction with an ab initio structure, allowed for a t of various r0 structural parameters belonging to g-2-iodobutane.« less

Mass generation, the cosmological constant problem, conformal symmetry, and the Higgs boson

NASA Astrophysics Data System (ADS)

Mannheim, Philip D.

2017-05-01

In 2013 the Nobel Prize in Physics was awarded to Francois Englert and Peter Higgs for their work in 1964 along with the late Robert Brout on the mass generation mechanism (the Higgs mechanism) in local gauge theories. This mechanism requires the existence of a massive scalar particle, the Higgs boson, and in 2012 the Higgs boson was finally discovered at the Large Hadron Collider after being sought for almost half a century. In this article we review the work that led to the discovery of the Higgs boson and discuss its implications. We approach the topic from the perspective of a dynamically generated Higgs boson that is a fermion-antifermion bound state rather than an elementary field that appears in an input Lagrangian. In particular, we emphasize the connection with the Bardeen-Cooper-Schrieffer theory of superconductivity. We identify the double-well Higgs potential not as a fundamental potential but as a mean-field effective Lagrangian with a dynamical Higgs boson being generated through a residual interaction that accompanies the mean-field Lagrangian. We discuss what we believe to be the key challenge raised by the discovery of the Higgs boson, namely determining whether it is elementary or composite, and through study of a conformal invariant field theory model as realized with critical scaling and anomalous dimensions, suggest that the width of the Higgs boson might serve as a suitable diagnostic for discriminating between an elementary Higgs boson and a composite one. We discuss the implications of Higgs boson mass generation for the cosmological constant problem, as the cosmological constant receives contributions from the very mechanism that generates the Higgs boson mass in the first place. We show that the contribution to the cosmological constant due to a composite Higgs boson is more tractable and under control than the contribution due to an elementary Higgs boson, and is potentially completely under control if there is an underlying conformal symmetry not just in a critical scaling matter sector (which there would have to be if all mass scales are to be dynamical), but equally in the gravity sector to which the matter sector couples.

Determination of the strong coupling constant \\varvec{α _s (m_Z)} in next-to-next-to-leading order QCD using H1 jet cross section measurements

NASA Astrophysics Data System (ADS)

Andreev, V.; Baghdasaryan, A.; Begzsuren, K.; Belousov, A.; Bertone, V.; Bolz, A.; Boudry, V.; Brandt, G.; Brisson, V.; Britzger, D.; Buniatyan, A.; Bylinkin, A.; Bystritskaya, L.; Campbell, A. J.; Cantun Avila, K. B.; Cerny, K.; Chekelian, V.; Contreras, J. G.; Cvach, J.; Currie, J.; Dainton, J. B.; Daum, K.; Diaconu, C.; Dobre, M.; Dodonov, V.; Eckerlin, G.; Egli, S.; Elsen, E.; Favart, L.; Fedotov, A.; Feltesse, J.; Fleischer, M.; Fomenko, A.; Gabathuler, E.; Gayler, J.; Gehrmann, T.; Ghazaryan, S.; Goerlich, L.; Gogitidze, N.; Gouzevitch, M.; Grab, C.; Grebenyuk, A.; Greenshaw, T.; Grindhammer, G.; Gwenlan, C.; Haidt, D.; Henderson, R. C. W.; Hladkỳ, J.; Hoffmann, D.; Horisberger, R.; Hreus, T.; Huber, F.; Huss, A.; Jacquet, M.; Janssen, X.; Jung, A. W.; Jung, H.; Kapichine, M.; Katzy, J.; Kiesling, C.; Klein, M.; Kleinwort, C.; Kogler, R.; Kostka, P.; Kretzschmar, J.; Krücker, D.; Krüger, K.; Landon, M. P. J.; Lange, W.; Laycock, P.; Lebedev, A.; Levonian, S.; Lipka, K.; List, B.; List, J.; Lobodzinski, B.; Malinovski, E.; Martyn, H.-U.; Maxfield, S. J.; Mehta, A.; Meyer, A. B.; Meyer, H.; Meyer, J.; Mikocki, S.; Morozov, A.; Müller, K.; Naumann, Th.; Newman, P. R.; Niebuhr, C.; Niehues, J.; Nowak, G.; Olsson, J. E.; Ozerov, D.; Pascaud, C.; Patel, G. D.; Perez, E.; Petrukhin, A.; Picuric, I.; Pirumov, H.; Pitzl, D.; Plačakytė, R.; Polifka, R.; Rabbertz, K.; Radescu, V.; Raicevic, N.; Ravdandorj, T.; Reimer, P.; Rizvi, E.; Robmann, P.; Roosen, R.; Rostovtsev, A.; Rotaru, M.; Šálek, D.; Sankey, D. P. C.; Sauter, M.; Sauvan, E.; Schmitt, S.; Schoeffel, L.; Schöning, A.; Sefkow, F.; Shushkevich, S.; Soloviev, Y.; Sopicki, P.; South, D.; Spaskov, V.; Specka, A.; Steder, M.; Stella, B.; Straumann, U.; Sutton, M. R.; Sykora, T.; Thompson, P. D.; Traynor, D.; Truöl, P.; Tsakov, I.; Tseepeldorj, B.; Valkárová, A.; Vallée, C.; Van Mechelen, P.; Vazdik, Y.; Wegener, D.; Wünsch, E.; Žáček, J.; Zhang, Z.; Žlebčík, R.; Zohrabyan, H.; Zomer, F.

2017-11-01

The strong coupling constant α _s is determined from inclusive jet and dijet cross sections in neutral-current deep-inelastic ep scattering (DIS) measured at HERA by the H1 collaboration using next-to-next-to-leading order (NNLO) QCD predictions. The dependence of the NNLO predictions and of the resulting value of α _s (m_Z) at the Z-boson mass m_Z are studied as a function of the choice of the renormalisation and factorisation scales. Using inclusive jet and dijet data together, the strong coupling constant is determined to be α _s (m_Z) =0.1157 (20)_exp (29)_th. Complementary, α _s (m_Z) is determined together with parton distribution functions of the proton (PDFs) from jet and inclusive DIS data measured by the H1 experiment. The value α _s (m_Z) =0.1142 (28)_tot obtained is consistent with the determination from jet data alone. The impact of the jet data on the PDFs is studied. The running of the strong coupling is tested at different values of the renormalisation scale and the results are found to be in agreement with expectations.

The Coulomb based magneto-electric coupling in multiferroic tunnel junctions and granular multiferroics

NASA Astrophysics Data System (ADS)

Udalov, O. G.; Beloborodov, I. S.

2018-05-01

We study magneto-electric effect in two systems: i) multiferroic tunnel junction (MFTJ) - magnetic tunnel junction with ferroelectric barrier and ii) granular multiferroic (GMF) in which ferromagnetic (FM) metallic grains embedded into ferroelectric matrix. We show that the Coulomb interaction influences the magnetic state of the system in several ways: i) through the spin-dependent part of the Coulomb interaction; ii) due to the Coulomb blockade effect suppressing electron hopping and therefore reducing magnetic coupling; and iii) through image forces and polarization screening that modify the barrier for electrons in MFTJ and GMF. We show that in the absence of spin-orbit or strain-mediated coupling magneto-electric effect appears in GMF and MFTJ. The Coulomb interaction depends on the dielectric properties of the system. For GMF it depends on the dielectric constant of FE matrix and for MFTJ on the dielectric constant of the FE barrier. Applying external electric field one can tune the dielectric constant and the Coulomb interaction. Thus, one can control magnetic state with electric field.

Possible extinction of Berezinskii-Kosterlitz-Thouless transition by diagonal interactions in the checkerboard lattice

NASA Astrophysics Data System (ADS)

Lopes, R. J. C.; Moura, A. R.

2018-06-01

We study the thermodynamics of the classical anisotropic antiferromagnetic Heisenberg model in a checkerboard lattice. The checkerboard lattice is distinguished from the antiferromagnetic square lattice (with coupling constant J) by the presence of a diagonal crossing (coupling constant J‧) in half of the sites. This lattice model is the direct analog of the three-dimensional pyrochlore lattice on a two-dimensional surface. Besides, we considered a single-ion anisotropy D that breaks the O (3) symmetry and contributes to planar spin fields. Since the model is two-dimensional endowed with an O (2) symmetry, a Berezinskii-Kosterlitz-Thouless (BKT) transition is expected to take place. We also investigated the BKT temperature as a function of the coupling constants J‧ and D. The problem is developed through a continuous representation given by the O (3) Nonlinear Sigma Model (NLSM). Computer simulations were also carried out, and the results were in accordance with the analytical model.

First determination of ground state electromagnetic moments of 53Fe

NASA Astrophysics Data System (ADS)

Miller, A. J.; Minamisono, K.; Rossi, D. M.; Beerwerth, R.; Brown, B. A.; Fritzsche, S.; Garand, D.; Klose, A.; Liu, Y.; Maaß, B.; Mantica, P. F.; Müller, P.; Nörtershäuser, W.; Pearson, M. R.; Sumithrarachchi, C.

2017-11-01

The hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum of the 3 d64 s25D4↔3 d64 s 4 p 5F5 transition, measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ =-0.65 (1 ) μN and Q =+35 (15 ) e2fm2 , respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental values agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full f p shell model space, which support the soft nature of the 56Ni nucleus.

Diamagnetic susceptibility: An indicator of pressure induced donor localization in a double quantum well

NASA Astrophysics Data System (ADS)

Vignesh, G.; Nithiananthi, P.

2016-04-01

The influence of pressure along the growth axis on carrier localization in GaAs/Al0.3Ga0.7As Double Quantum Well (DQW) is studied under strongly coupled regime and isolated regimes of the well. The effective mass approximation combined with variation technique is adopted with the inclusion of mismatches in effective mass and dielectric constants of the well and barrier material. Effect of the barrier and well on carrier localization is investigated by observing the diamagnetic susceptibility (χdia) for various impurity locations (zi) and the critical limit of the barrier (Lb ≈ 50 Å) for tunneling has also been estimated. The effect of Γ-Χ crossover due to the application of pressure on the donor localization is picturized through diamagnetic susceptibility.

Magnetism of internal surfaces in a fractal structure

NASA Astrophysics Data System (ADS)

Branco, N. S.; Chame, Anna

1993-09-01

We study the inhomogeneous magnetization behavior of an Ising ferromagnet in Sierpiński pastry shells, using a real-space renormalization group approach. Two qualitatively different regions on the fractal are distinguished: the bulk and the set of internal surfaces which border the eliminated portions. We obtain the spontaneous mean magnetizations for these regions as a function of the temperature for different values of α = JS/ JB (J S and J B are the internal surface and bulk coupling constants respectively) and different geometrical parameters b and l. The critical β exponents are obtained for the several transitions. We obtain different universality classes for the bulk transitions, depending on what occurs at the surfaces, and a step-like behavior of the magnetization as a function of the temperature of some values of b and l.

Pushing the limit of NMR-based distance measurements - retrieving dipolar couplings to spins with extensively large quadrupolar frequencies.

PubMed

Makrinich, M; Nimerovsky, E; Goldbourt, A

2018-04-14

Dipolar recoupling under magic-angle spinning allows to measure accurate inter-nuclear distances provided that the two interacting spins can be efficiently and uniformly excited. Alexander (Lex) Vega has shown that adiabatic transfers of populations in quadrupolar spins during the application of constant-wave (cw) radio-frequency pulses lead to efficient and quantifiable dipolar recoupling curves. Accurate distance determination within and beyond the adiabatic regime using cw pulses is limited by the size of the quadrupolar coupling constant. Here we show that using the approach of long-pulse phase modulation, dipolar recoupling and accurate distances can be obtained for nuclei having extensively large quadrupolar frequencies of 5-10 MHz. We demonstrate such results by obtaining a 31 P- 79/81 Br distance in a compound for which bromine-79 (spin-3/2) has a quadrupolar coupling constant of 11.3 MHz, and a 13 C- 209 Bi distance where the bismuth (spin-9/2) has a quadrupolar coupling constant of 256 MHz, equaling a quadrupolar frequency of 10.7 MHz. For Bromine, we demonstrate that an analytical curve based on the assumption of complete spin saturation fits the data. In the case of bismuth acetate, a C-Bi 3 spin system must be used in order to match the correct saturation recoupling curve, and results are in agreement with the crystallographic structure. Copyright © 2018 Elsevier Inc. All rights reserved.

Coupling of order parameters, chirality, and interfacial structures in multiferroic materials.

PubMed

Conti, Sergio; Müller, Stefan; Poliakovsky, Arkady; Salje, Ekhard K H

2011-04-13

We study optimal interfacial structures in multiferroic materials with a biquadratic coupling between two order parameters. We discover a new duality relation between the strong coupling and the weak coupling regime for the case of isotropic gradient terms. We analyze the phase diagram depending on the coupling constant and anisotropy of the gradient term, and show that in a certain regime the secondary order parameter becomes activated only in the interfacial region.

Spectral editing of weakly coupled spins using variable flip angles in PRESS constant echo time difference spectroscopy: Application to GABA

NASA Astrophysics Data System (ADS)

Snyder, Jeff; Hanstock, Chris C.; Wilman, Alan H.

2009-10-01

A general in vivo magnetic resonance spectroscopy editing technique is presented to detect weakly coupled spin systems through subtraction, while preserving singlets through addition, and is applied to the specific brain metabolite γ-aminobutyric acid (GABA) at 4.7 T. The new method uses double spin echo localization (PRESS) and is based on a constant echo time difference spectroscopy approach employing subtraction of two asymmetric echo timings, which is normally only applicable to strongly coupled spin systems. By utilizing flip angle reduction of one of the two refocusing pulses in the PRESS sequence, we demonstrate that this difference method may be extended to weakly coupled systems, thereby providing a very simple yet effective editing process. The difference method is first illustrated analytically using a simple two spin weakly coupled spin system. The technique was then demonstrated for the 3.01 ppm resonance of GABA, which is obscured by the strong singlet peak of creatine in vivo. Full numerical simulations, as well as phantom and in vivo experiments were performed. The difference method used two asymmetric PRESS timings with a constant total echo time of 131 ms and a reduced 120° final pulse, providing 25% GABA yield upon subtraction compared to two short echo standard PRESS experiments. Phantom and in vivo results from human brain demonstrate efficacy of this method in agreement with numerical simulations.

Planck 2015 results. XIV. Dark energy and modified gravity

NASA Astrophysics Data System (ADS)

Planck Collaboration; Ade, P. A. R.; Aghanim, N.; Arnaud, M.; Ashdown, M.; Aumont, J.; Baccigalupi, C.; Banday, A. J.; Barreiro, R. B.; Bartolo, N.; Battaner, E.; Battye, R.; Benabed, K.; Benoît, A.; Benoit-Lévy, A.; Bernard, J.-P.; Bersanelli, M.; Bielewicz, P.; Bock, J. J.; Bonaldi, A.; Bonavera, L.; Bond, J. R.; Borrill, J.; Bouchet, F. R.; Bucher, M.; Burigana, C.; Butler, R. C.; Calabrese, E.; Cardoso, J.-F.; Catalano, A.; Challinor, A.; Chamballu, A.; Chiang, H. C.; Christensen, P. R.; Church, S.; Clements, D. L.; Colombi, S.; Colombo, L. P. L.; Combet, C.; Couchot, F.; Coulais, A.; Crill, B. P.; Curto, A.; Cuttaia, F.; Danese, L.; Davies, R. D.; Davis, R. J.; de Bernardis, P.; de Rosa, A.; de Zotti, G.; Delabrouille, J.; Désert, F.-X.; Diego, J. M.; Dole, H.; Donzelli, S.; Doré, O.; Douspis, M.; Ducout, A.; Dupac, X.; Efstathiou, G.; Elsner, F.; Enßlin, T. A.; Eriksen, H. K.; Fergusson, J.; Finelli, F.; Forni, O.; Frailis, M.; Fraisse, A. A.; Franceschi, E.; Frejsel, A.; Galeotta, S.; Galli, S.; Ganga, K.; Giard, M.; Giraud-Héraud, Y.; Gjerløw, E.; González-Nuevo, J.; Górski, K. M.; Gratton, S.; Gregorio, A.; Gruppuso, A.; Gudmundsson, J. E.; Hansen, F. K.; Hanson, D.; Harrison, D. L.; Heavens, A.; Helou, G.; Henrot-Versillé, S.; Hernández-Monteagudo, C.; Herranz, D.; Hildebrandt, S. R.; Hivon, E.; Hobson, M.; Holmes, W. A.; Hornstrup, A.; Hovest, W.; Huang, Z.; Huffenberger, K. M.; Hurier, G.; Jaffe, A. H.; Jaffe, T. R.; Jones, W. C.; Juvela, M.; Keihänen, E.; Keskitalo, R.; Kisner, T. S.; Knoche, J.; Kunz, M.; Kurki-Suonio, H.; Lagache, G.; Lähteenmäki, A.; Lamarre, J.-M.; Lasenby, A.; Lattanzi, M.; Lawrence, C. R.; Leonardi, R.; Lesgourgues, J.; Levrier, F.; Lewis, A.; Liguori, M.; Lilje, P. B.; Linden-Vørnle, M.; López-Caniego, M.; Lubin, P. M.; Ma, Y.-Z.; Macías-Pérez, J. F.; Maggio, G.; Maino, D.; Mandolesi, N.; Mangilli, A.; Marchini, A.; Maris, M.; Martin, P. G.; Martinelli, M.; Martínez-González, E.; Masi, S.; Matarrese, S.; McGehee, P.; Meinhold, P. R.; Melchiorri, A.; Mendes, L.; Mennella, A.; Migliaccio, M.; Mitra, S.; Miville-Deschênes, M.-A.; Moneti, A.; Montier, L.; Morgante, G.; Mortlock, D.; Moss, A.; Munshi, D.; Murphy, J. A.; Narimani, A.; Naselsky, P.; Nati, F.; Natoli, P.; Netterfield, C. B.; Nørgaard-Nielsen, H. U.; Noviello, F.; Novikov, D.; Novikov, I.; Oxborrow, C. A.; Paci, F.; Pagano, L.; Pajot, F.; Paoletti, D.; Pasian, F.; Patanchon, G.; Pearson, T. J.; Perdereau, O.; Perotto, L.; Perrotta, F.; Pettorino, V.; Piacentini, F.; Piat, M.; Pierpaoli, E.; Pietrobon, D.; Plaszczynski, S.; Pointecouteau, E.; Polenta, G.; Popa, L.; Pratt, G. W.; Prézeau, G.; Prunet, S.; Puget, J.-L.; Rachen, J. P.; Reach, W. T.; Rebolo, R.; Reinecke, M.; Remazeilles, M.; Renault, C.; Renzi, A.; Ristorcelli, I.; Rocha, G.; Rosset, C.; Rossetti, M.; Roudier, G.; Rowan-Robinson, M.; Rubiño-Martín, J. A.; Rusholme, B.; Salvatelli, V.; Sandri, M.; Santos, D.; Savelainen, M.; Savini, G.; Schaefer, B. M.; Scott, D.; Seiffert, M. D.; Shellard, E. P. S.; Spencer, L. D.; Stolyarov, V.; Stompor, R.; Sudiwala, R.; Sunyaev, R.; Sutton, D.; Suur-Uski, A.-S.; Sygnet, J.-F.; Tauber, J. A.; Terenzi, L.; Toffolatti, L.; Tomasi, M.; Tristram, M.; Tucci, M.; Tuovinen, J.; Valenziano, L.; Valiviita, J.; Van Tent, B.; Viel, M.; Vielva, P.; Villa, F.; Wade, L. A.; Wandelt, B. D.; Wehus, I. K.; White, M.; Yvon, D.; Zacchei, A.; Zonca, A.

2016-09-01

We study the implications of Planck data for models of dark energy (DE) and modified gravity (MG) beyond the standard cosmological constant scenario. We start with cases where the DE only directly affects the background evolution, considering Taylor expansions of the equation of state w(a), as well as principal component analysis and parameterizations related to the potential of a minimally coupled DE scalar field. When estimating the density of DE at early times, we significantly improve present constraints and find that it has to be below ~2% (at 95% confidence) of the critical density, even when forced to play a role for z < 50 only. We then move to general parameterizations of the DE or MG perturbations that encompass both effective field theories and the phenomenology of gravitational potentials in MG models. Lastly, we test a range of specific models, such as k-essence, f(R) theories, and coupled DE. In addition to the latest Planck data, for our main analyses, we use background constraints from baryonic acoustic oscillations, type-Ia supernovae, and local measurements of the Hubble constant. We further show the impact of measurements of the cosmological perturbations, such as redshift-space distortions and weak gravitational lensing. These additional probes are important tools for testing MG models and for breaking degeneracies that are still present in the combination of Planck and background data sets. All results that include only background parameterizations (expansion of the equation of state, early DE, general potentials in minimally-coupled scalar fields or principal component analysis) are in agreement with ΛCDM. When testing models that also change perturbations (even when the background is fixed to ΛCDM), some tensions appear in a few scenarios: the maximum one found is ~2σ for Planck TT+lowP when parameterizing observables related to the gravitational potentials with a chosen time dependence; the tension increases to, at most, 3σ when external data sets are included. It however disappears when including CMB lensing.

Effect of divalent Ba cation substitution with Sr on coupled ‘multiglass’ state in the magnetoelectric multiferroic compound Ba3NbFe3Si2O14

PubMed Central

Rathore, Satyapal Singh; Vitta, Satish

2015-01-01

(Ba/Sr)3NbFe3Si2O14 is a magneto-electric multiferroic with an incommensurate antiferromagnetic spiral magnetic structure which induces electric polarization at 26 K. Structural studies show that both the compounds have similar crystal structure down to 6 K. They exhibit a transition, TN at 26 K and 25 K respectively, as indicated by heat capacity and magnetization, into an antiferromagnetic state. Although Ba and Sr are isovalent, they exhibit very different static and dynamic magnetic behaviors. The Ba-compound exhibits a glassy behavior with critical slowing dynamics with a freezing temperature of ~35 K and a critical exponent of 3.9, a value close to the 3-D Ising model above TN, in addition to the invariant transition into an antiferromagnetic state. The Sr-compound however does not exhibit any dispersive behavior except for the invariant transition at TN. The dielectric constant reflects magnetic behavior of the two compounds: the Ba-compound has two distinct dispersive peaks while the Sr-compound has a single dispersive peak. Thus the compounds exhibit coupled ‘multiglass’ behavior. The difference in magnetic properties between the two compounds is found to be due to modifications to super exchange path angle and length as well as anti-site defects which stabilize either ferromagnetic or antiferromagnetic interactions. PMID:25988657

Dynamical susceptibility near a long-wavelength critical point with a nonconserved order parameter

NASA Astrophysics Data System (ADS)

Klein, Avraham; Lederer, Samuel; Chowdhury, Debanjan; Berg, Erez; Chubukov, Andrey

2018-04-01

We study the dynamic response of a two-dimensional system of itinerant fermions in the vicinity of a uniform (Q =0 ) Ising nematic quantum critical point of d - wave symmetry. The nematic order parameter is not a conserved quantity, and this permits a nonzero value of the fermionic polarization in the d - wave channel even for vanishing momentum and finite frequency: Π (q =0 ,Ωm)≠0 . For weak coupling between the fermions and the nematic order parameter (i.e., the coupling is small compared to the Fermi energy), we perturbatively compute Π (q =0 ,Ωm)≠0 over a parametrically broad range of frequencies where the fermionic self-energy Σ (ω ) is irrelevant, and use Eliashberg theory to compute Π (q =0 ,Ωm) in the non-Fermi-liquid regime at smaller frequencies, where Σ (ω )>ω . We find that Π (q =0 ,Ω ) is a constant, plus a frequency-dependent correction that goes as |Ω | at high frequencies, crossing over to |Ω| 1 /3 at lower frequencies. The |Ω| 1 /3 scaling holds also in a non-Fermi-liquid regime. The nonvanishing of Π (q =0 ,Ω ) gives rise to additional structure in the imaginary part of the nematic susceptibility χ″(q ,Ω ) at Ω >vFq , in marked contrast to the behavior of the susceptibility for a conserved order parameter. This additional structure may be detected in Raman scattering experiments in the d - wave geometry.

Dirac Hamiltonian and Reissner-Nordström metric: Coulomb interaction in curved space-time

NASA Astrophysics Data System (ADS)

Noble, J. H.; Jentschura, U. D.

2016-03-01

We investigate the spin-1 /2 relativistic quantum dynamics in the curved space-time generated by a central massive charged object (black hole). This necessitates a study of the coupling of a Dirac particle to the Reissner-Nordström space-time geometry and the simultaneous covariant coupling to the central electrostatic field. The relativistic Dirac Hamiltonian for the Reissner-Nordström geometry is derived. A Foldy-Wouthuysen transformation reveals the presence of gravitational and electrogravitational spin-orbit coupling terms which generalize the Fokker precession terms found for the Dirac-Schwarzschild Hamiltonian, and other electrogravitational correction terms to the potential proportional to αnG , where α is the fine-structure constant and G is the gravitational coupling constant. The particle-antiparticle symmetry found for the Dirac-Schwarzschild geometry (and for other geometries which do not include electromagnetic interactions) is shown to be explicitly broken due to the electrostatic coupling. The resulting spectrum of radially symmetric, electrostatically bound systems (with gravitational corrections) is evaluated for example cases.

Relativistic coupled-cluster calculations of the 173Yb nuclear quadrupole coupling constant for the YbF molecule

NASA Astrophysics Data System (ADS)

Pašteka, L. F.; Mawhorter, R. J.; Schwerdtfeger, P.

2016-04-01

We report calculations on the q(Yb) electric field gradient (EFG) for the X2Σ+ and A2Π1/2 electronic states of the ytterbium monofluoride (YbF) molecule at the molecular mean-field Dirac-Coulomb-Gaunt as well as scalar-relativistic coupled-cluster levels of theory using large uncontracted basis sets. Vibrational contributions are included in the final results. Our estimated nuclear quadrupole coupling constants of -3386(78) MHz and -2083(153) MHz for the X2Σ+ and A2Π1/2 states of 173YbF are in stark contrast to the only available experimental results (-2050(170) MHz and -1090(160) MHz) respectively, where the only similarity is the difference between the two values. Perturbative triple contributions in the coupled cluster treatment are significant and point towards the necessity to go to higher order in the coupled-cluster treatment in future calculations. We also present density functional calculations which show rather large variations for the Yb EFG with different functionals used; the best result was obtained using the CAM-B3LYP* functional.

Clausius inequality beyond the weak-coupling limit: the quantum Brownian oscillator.

PubMed

Kim, Ilki; Mahler, Günter

2010-01-01

We consider a quantum linear oscillator coupled at an arbitrary strength to a bath at an arbitrary temperature. We find an exact closed expression for the oscillator density operator. This state is noncanonical but can be shown to be equivalent to that of an uncoupled linear oscillator at an effective temperature T*(eff) with an effective mass and an effective spring constant. We derive an effective Clausius inequality deltaQ*(eff)< or =T*(eff)dS , where deltaQ*(eff) is the heat exchanged between the effective (weakly coupled) oscillator and the bath, and S represents a thermal entropy of the effective oscillator, being identical to the von-Neumann entropy of the coupled oscillator. Using this inequality (for a cyclic process in terms of a variation of the coupling strength) we confirm the validity of the second law. For a fixed coupling strength this inequality can also be tested for a process in terms of a variation of either the oscillator mass or its spring constant. Then it is never violated. The properly defined Clausius inequality is thus more robust than assumed previously.

Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Datta, Dipayan, E-mail: datta.dipayan@gmail.com; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating themore » analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.« less

String Theory Origin of Dyonic N=8 Supergravity and Its Chern-Simons Duals.

PubMed

Guarino, Adolfo; Jafferis, Daniel L; Varela, Oscar

2015-08-28

We clarify the higher-dimensional origin of a class of dyonic gaugings of D=4  N=8 supergravity recently discovered, when the gauge group is chosen to be ISO(7). This dyonically gauged maximal supergravity arises from consistent truncation of massive IIA supergravity on S^6, and its magnetic coupling constant descends directly from the Romans mass. The critical points of the supergravity uplift to new four-dimensional anti-de Sitter space (AdS4) massive type IIA vacua. We identify the corresponding three-dimensional conformal field theory (CFT3) duals as super-Chern-Simons-matter theories with simple gauge group SU(N) and level k given by the Romans mass. In particular, we find a critical point that uplifts to the first explicit N=2 AdS4 massive IIA background. We compute its free energy and that of the candidate dual Chern-Simons theory by localization to a solvable matrix model, and find perfect agreement. This provides the first AdS4/CFT3 precision match in massive type IIA string theory.

An experimental study of the thermodynamic properties of 1,1-difluoroethane

NASA Astrophysics Data System (ADS)

Tamatsu, T.; Sato, T.; Sato, H.; Watanabe, K.

1992-11-01

Experimental vapor pressures and P-ρ-T data of an important alternative refrigerant, 1, 1-difluoroethane (HFC-152a), have been measured by means of a constant-volume method coupled with expansion procedures. Sixty P-ρ-T data were measured along eight isochores in a range of temperatures T from 330 to 440 K, at pressures P from 1.6 to 9.3 MPa, and at densities ρ from 51 to 811 kg·m-3. Forty-six vapor pressures were also measured at temperatures from 320 K to the critical temperature. The uncertainties of the temperature and pressure measurements are within ±7mK and ±2kPa, respectively, while the uncertainty of the density values is within ±0.1%. The purity of the sample used is 99.9 wt%. On the basis of the measurements along each isochore, five saturation points were determined and the critical pressure was determined by correlating the vapor-pressure measurements. The second and third virial coefficients for temperatures from 360 to 440 K have also been determined.

Long-range electron tunneling.

PubMed

Winkler, Jay R; Gray, Harry B

2014-02-26

Electrons have so little mass that in less than a second they can tunnel through potential energy barriers that are several electron-volts high and several nanometers wide. Electron tunneling is a critical functional element in a broad spectrum of applications, ranging from semiconductor diodes to the photosynthetic and respiratory charge transport chains. Prior to the 1970s, chemists generally believed that reactants had to collide in order to effect a transformation. Experimental demonstrations that electrons can transfer between reactants separated by several nanometers led to a revision of the chemical reaction paradigm. Experimental investigations of electron exchange between redox partners separated by molecular bridges have elucidated many fundamental properties of these reactions, particularly the variation of rate constants with distance. Theoretical work has provided critical insights into the superexchange mechanism of electronic coupling between distant redox centers. Kinetics measurements have shown that electrons can tunnel about 2.5 nm through proteins on biologically relevant time scales. Longer-distance biological charge flow requires multiple electron tunneling steps through chains of redox cofactors. The range of phenomena that depends on long-range electron tunneling continues to expand, providing new challenges for both theory and experiment.

Quintessential inflation from a variable cosmological constant in a 5D vacuum

NASA Astrophysics Data System (ADS)

Membiela, Agustin; Bellini, Mauricio

2006-10-01

We explore an effective 4D cosmological model for the universe where the variable cosmological constant governs its evolution and the pressure remains negative along all the expansion. This model is introduced from a 5D vacuum state where the (space-like) extra coordinate is considered as noncompact. The expansion is produced by the inflaton field, which is considered as nonminimally coupled to gravity. We conclude from experimental data that the coupling of the inflaton with gravity should be weak, but variable in different epochs of the evolution of the universe.

Connection formulas for thermal density functional theory

DOE PAGES

Pribram-Jones, A.; Burke, K.

2016-05-23

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

Infrared modification of gravity from conformal symmetry

NASA Astrophysics Data System (ADS)

Gegenberg, Jack; Rahmati, Shohreh; Seahra, Sanjeev S.

2016-03-01

We reconsider a gauge theory of gravity in which the gauge group is the conformal group SO(4,2), and the action is of the Yang-Mills form, quadratic in the curvature. The resulting gravitational theory exhibits local conformal symmetry and reduces to Weyl-squared gravity under certain conditions. When the theory is linearized about flat spacetime, we find that matter which couples to the generators of special conformal transformations reproduces Newton's inverse square law. Conversely, matter which couples to generators of translations induces a constant and possibly repulsive force far from the source, which may be relevant for explaining the late-time acceleration of the Universe. The coupling constant of the theory is dimensionless, which means that it is potentially renormalizable.

Giant voltage-induced deformation of a dielectric elastomer under a constant pressure

NASA Astrophysics Data System (ADS)

Godaba, Hareesh; Foo, Choon Chiang; Zhang, Zhi Qian; Khoo, Boo Cheong; Zhu, Jian

2014-09-01

Dielectric elastomer actuators coupled with liquid have recently been developed as soft pumps, soft lenses, Braille displays, etc. In this paper, we investigate the performance of a dielectric elastomer actuator, which is coupled with water. The experiments demonstrate that the membrane of a dielectric elastomer can achieve a giant voltage-induced area strain of 1165%, when subject to a constant pressure. Both theory and experiment show that the pressure plays an important role in determining the electromechanical behaviour. The experiments also suggest that the dielectric elastomer actuators, when coupled with liquid, may suffer mechanical instability and collapse after a large amount of liquid is enclosed by the membrane. This failure mode needs to be taken into account in designing soft actuators.

Unitaxial constant velocity microactuator

DOEpatents

McIntyre, Timothy J.

1994-01-01

A uniaxial drive system or microactuator capable of operating in an ultra-high vacuum environment. The mechanism includes a flexible coupling having a bore therethrough, and two clamp/pusher assemblies mounted in axial ends of the coupling. The clamp/pusher assemblies are energized by voltage-operated piezoelectrics therewithin to operatively engage the shaft and coupling causing the shaft to move along its rotational axis through the bore. The microactuator is capable of repeatably positioning to sub-manometer accuracy while affording a scan range in excess of 5 centimeters. Moreover, the microactuator generates smooth, constant velocity motion profiles while producing a drive thrust of greater than 10 pounds. The system is remotely controlled and piezoelectrically driven, hence minimal thermal loading, vibrational excitation, or outgassing is introduced to the operating environment.

CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.

PubMed

Aguirre-Valderrama, Alonso; Dobado, José A

2008-12-01

Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant (3J(H,H)) of organic molecules with the H-Csp3-Csp3-H fragment. This JAVA applet is oriented to assist chemists in structural and conformational analyses, allowing the user to calculate the averaged 3J(H,H) values among conformers, according to its Boltzmann populations. Thus, the CAL3JHH program uses the Haasnoot-Leeuw-Altona equation, and, by reading the molecule geometry from a protein data bank (PDB) file format or from multiple pdb files, automatically detects all the coupled hydrogens, evaluating the data needed for this equation. Moreover, a "Graphical viewer" menu allows the display of the results on the 3D molecule structure, as well as the plotting of the Newman projection for the couplings.

Transient Dynamics of Double Quantum Dots Coupled to Two Reservoirs

NASA Astrophysics Data System (ADS)

Fukadai, Takahisa; Sasamoto, Tomohiro

2018-05-01

We study the time-dependent properties of double quantum dots coupled to two reservoirs using the nonequilibrium Green function method. For an arbitrary time-dependent bias, we derive an expression for the time-dependent electron density of a dot and several currents, including the current between the dots in the wide-band-limit approximation. For the special case of a constant bias, we calculate the electron density and the currents numerically. As a result, we find that these quantities oscillate and that the number of crests in a single period of the current from a dot changes with the bias voltage. We also obtain an analytical expression for the relaxation time, which expresses how fast the system converges to its steady state. From the expression, we find that the relaxation time becomes constant when the coupling strength between the dots is sufficiently large in comparison with the difference of coupling strength between the dots and the reservoirs.

The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2-AuCl

NASA Astrophysics Data System (ADS)

Obenchain, Daniel A.; Frank, Derek S.; Grubbs, G. S.; Pickett, Herbert M.; Novick, Stewart E.

2017-05-01

The pure rotational transitions of H2-AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer equipped with a laser ablation source. The structure was found to be T-shaped, with the H-H bond interacting with the gold atom. Both 35Cl and 37Cl isotopologues have been measured for both ortho and para states of H2. Rotational constants, quartic centrifugal distortion constants, and nuclear quadrupole coupling constants for gold and chlorine have been determined. The use of the nuclear spin-nuclear spin interaction terms Daa, Dbb, and Dcc for H2 were required to fit the ortho state of hydrogen, as well as a nuclear-spin rotation constant Caa. The values of the nuclear quadrupole coupling constant of gold are χa a=-817.9929 (35 ) MHz, χb b=504.0 (27 ) MHz, and χc c=314.0 (27 ) . This is large compared to the eQq of AuCl, 9.63 312(13) MHz, which indicates a strong, covalent interaction between gold and dihydrogen.

Constitutive Modelling of Resins in the Compliance Domain

NASA Astrophysics Data System (ADS)

Klasztorny, M.

2004-07-01

A rheological HWKK/H model for resins is developed taking into consideration the up-to-date analyses of experimental results. Constitutive compliance equations of linear are formulated for this model in the shear/bulk form, which describes, among other things, the first-rank reversible isothermal creep. The shear (distorsional) deformations are simulated with three independent stress history functions of fractional and normal exponential types. The volume deformations are simulated as perfectly elastic. The model is described by two elastic and six viscoelastic constants, namely three long-term creep coefficients and three retardation times. The constitutive compliance equations of viscoealsticity for resins are also formulated in the coupled form. Formulae for converting the constants of shear/bulk (uncoupled) viscoelasticity into the constants of coupled viscoelasticity are given too. An algorithm for identifying the material constants, based on the creep of uniaxially tensioned bar samples, is formulated in a way that gives unique results. The material constants are fiund for Epidian 53 epoxy and Polimal 109 polyester resins. The creep processes, simulated based on the experimental data, are presented graphically for both the resins examined.

Monitoring dediazoniation product formation by high-performance liquid chromatography after derivatization.

PubMed

Bravo-Díaz, Carlos; González-Romero, Elisa

2003-03-14

A derivatization protocol that exploits the rapid reaction between arenediazonium ions and a suitable coupling agent followed by high-performance liquid chromatography analyses of the reaction mixture was employed to determine the product distribution, the rate constants for product formation and the association constant of 4-nitrobenzenediazonium, PNBD, ion with beta-cyclodextrin, beta-CD. The derivatization of PNBD with the coupling agent leads to the formation of a stable azo dye that prevents by-side reactions of PNBD with the solvents of the mobile phase, including water, or the metallic parts of the chromatographic system that would eventually lead to erroneous identification and quantification of dediazoniation products. The results show that in the presence of beta-CD, nitrobenzene is formed at the expense of 4-nitrophenol, which is the major product in its absence. The observed rate constants for the interaction between PNBD and beta-CD increase upon increasing [beta-CD] showing a saturation profile indicative of the formation of an inclusion complex between PNBD and beta-CD. By fitting the experimental data to a simplified Lineaweaver-Burk equation, the corresponding association constant and the maximum acceleration rate of beta-CD towards PNBD were estimated. The protocol is applicable under a variety of experimental conditions provided that the rate of the coupling reaction is much faster than that of dediazoniation.

The effect of interacting dark energy on local measurements of the Hubble constant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Odderskov, Io; Baldi, Marco; Amendola, Luca, E-mail: isho07@phys.au.dk, E-mail: marco.baldi5@unibo.it, E-mail: l.amendola@thphys.uni-heidelberg.de

2016-05-01

In the current state of cosmology, where cosmological parameters are being measured to percent accuracy, it is essential to understand all sources of error to high precision. In this paper we present the results of a study of the local variations in the Hubble constant measured at the distance scale of the Coma Cluster, and test the validity of correcting for the peculiar velocities predicted by gravitational instability theory. The study is based on N-body simulations, and includes models featuring a coupling between dark energy and dark matter, as well as two ΛCDM simulations with different values of σ{sub 8}.more » It is found that the variance in the local flows is significantly larger in the coupled models, which increases the uncertainty in the local measurements of the Hubble constant in these scenarios. By comparing the results from the different simulations, it is found that most of the effect is caused by the higher value of σ{sub 8} in the coupled cosmologies, though this cannot account for all of the additional variance. Given the discrepancy between different estimates of the Hubble constant in the universe today, cosmological models causing a greater cosmic variance is something that we should be aware of.« less

Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3

NASA Astrophysics Data System (ADS)

Mondal, Padmabati; Opalka, Daniel; Poluyanov, Leonid V.; Domcke, Wolfgang

2012-02-01

Multiconfiguration ab initio methods have been employed to study the effects of Jahn-Teller (JT) and spin-orbit (SO) coupling in the transition-metal trifluorides TiF3, CrF3, and NiF3, which possess spatially doubly degenerate excited states (ME) of even spin multiplicities (M = 2 or 4). The ground states of TiF3, CrF3, and NiF3 are nondegenerate and exhibit minima of D3h symmetry. Potential-energy surfaces of spatially degenerate excited states have been calculated using the state-averaged complete-active-space self-consistent-field method. SO coupling is described by the matrix elements of the Breit-Pauli operator. Linear and higher order JT coupling constants for the JT-active bending and stretching modes as well as SO-coupling constants have been determined. Vibronic spectra of JT-active excited electronic states have been calculated, using JT Hamiltonians for trigonal systems with inclusion of SO coupling. The effect of higher order (up to sixth order) JT couplings on the vibronic spectra has been investigated for selected electronic states and vibrational modes with particularly strong JT couplings. While the weak SO couplings in TiF3 and CrF3 are almost completely quenched by the strong JT couplings, the stronger SO coupling in NiF3 is only partially quenched by JT coupling.

The nature of the colloidal 'glass' transition.

PubMed

Dawson, Kenneth A; Lawlor, A; DeGregorio, Paolo; McCullagh, Gavin D; Zaccarelli, Emanuela; Foffi, Giuseppe; Tartaglia, Piero

2003-01-01

The dynamically arrested state of matter is discussed in the context of athermal systems, such as the hard sphere colloidal arrest. We believe that the singular dynamical behaviour near arrest expressed, for example, in how the diffusion constant vanishes may be 'universal', in a sense to be discussed in the paper. Based on this we argue the merits of studying the problem with simple lattice models. This, by analogy with the the critical point of the Ising model, should lead us to clarify the questions, and begin the program of establishing the degree of universality to be expected. We deal only with 'ideal' athermal dynamical arrest transitions, such as those found for hard sphere systems. However, it is argued that dynamically available volume (DAV) is the relevant order parameter of the transition, and that universal mechanisms may be well expressed in terms of DAV. For simple lattice models we give examples of simple laws that emerge near the dynamical arrest, emphasising the idea of a near-ideal gas of 'holes', interacting to give the power law diffusion constant scaling near the arrest. We also seek to open the discussion of the possibility of an underlying weak coupling theory of the dynamical arrest transition, based on DAV.

Exactly solvable field theories of closed strings

NASA Astrophysics Data System (ADS)

Brézin, E.; Kazakov, V. A.

1990-02-01

Field theories of closed strings are shown to be exactly solvable for a central charge of matter fields c=1-6/m(m+1),m=1,2, 3, .... The two-point function χ(λ,N), in which λ is the cosmological constant and N-1 is the string coupling constant, obeys a scaling law χ(λ,N=N-(m+1/2)C((λc-λ)Nm/(m+1/2)) in the limit in which N-1 goes to zero and λ goes to a critical value λc we have determined the universal non-linear differential equation satisfied by the function C. From this equation it is found that a phase transition takes place for some finite value of the scaling parameter (λc-λ)Nm/(m+1/2); this transition is a ``condensation of handles'' on the world sheet, characterized by a divergence of the averaged genus of the world sheets. The cases m=2,3 are elaborated in more details, and the case m=1, which corresponds to the embedding of a bosonic string in -2 dimensions, is reduced to explicit quadratures. Permanent address: Cybernetics Council and Academy of Sciences, ul. Vavilova 40, SU-117 333 Moscow, USSR.

A new phase of disordered phonons modelled by random matrices

NASA Astrophysics Data System (ADS)

Schmittner, Sebastian; Zirnbauer, Martin

2015-03-01

Starting from the clean harmonic crystal and not invoking two-level systems, we propose a model for phonons in a disordered solid. In this model the strength of mass and spring constant disorder can be increased separately. Both types of disorder are modelled by random matrices that couple the degrees of freedom locally. Treated in coherent potential approximation (CPA), the speed of sound decreases with increasing disorder until it reaches zero at finite disorder strength. There, a critical transition to a strong disorder phase occurs. In this novel phase, we find the density of states at zero energy in three dimensions to be finite, leading to a linear temperature dependence of the heat capacity, as observed experimentally for vitreous systems. For any disorder strength, our model is stable, i.e. masses and spring constants are positive, and there are no runaway dynamics. This is ensured by using appropriate probability distributions, inspired by Wishart ensembles, for the random matrices. The CPA self-consistency equations are derived in a very accessible way using planar diagrams. The talk focuses on the model and the results. The first author acknowledges financial support by the Deutsche Telekom Stiftung.

Determination of size and sign of hetero-nuclear coupling constants from 2D 19F-13C correlation spectra.

PubMed

Ampt, Kirsten A M; Aspers, Ruud L E G; Dvortsak, Peter; van der Werf, Ramon M; Wijmenga, Sybren S; Jaeger, Martin

2012-02-01

Fluorinated organic compounds have become increasingly important within the polymer and the pharmaceutical industry as well as for clinical applications. For the structural elucidation of such compounds, NMR experiments with fluorine detection are of great value due to the favorable NMR properties of the fluorine nucleus. For the investigation of three fluorinated compounds, triple resonance 2D HSQC and HMBC experiments were adopted to fluorine detection with carbon and/or proton decoupling to yield F-C, F-C{H}, F-C{C(acq)} and F-C{H,C(acq)} variants. Analysis of E.COSY type cross-peak patterns in the F-C correlation spectra led, apart from the chemical shift assignments, to determination of size and signs of the J(CH), J(CF), and J(HF) coupling constants. In addition, the fully coupled F-C HMQC spectrum of steroid 1 was interpreted in terms of E.COSY type patterns. This example shows how coupling constants due to different nuclei can be determined together with their relative signs from a single spectrum. The analysis of cross-peak patterns, as presented here, not only provides relatively straightforward routes to the determination of size and sign of hetero-nuclear J-couplings in fluorinated compounds, it also provides new and easy ways for the determination of residual dipolar couplings and thus for structure elucidation. The examples and results presented in this study may contribute to a better interpretation and understanding of various F-C correlation experiments and thereby stimulate their utilization. Copyright © 2011 Elsevier Inc. All rights reserved.

Scalar field coupling to Einstein tensor in regular black hole spacetime

NASA Astrophysics Data System (ADS)

Zhang, Chi; Wu, Chen

2018-02-01

In this paper, we study the perturbation property of a scalar field coupling to Einstein's tensor in the background of the regular black hole spacetimes. Our calculations show that the the coupling constant η imprints in the wave equation of a scalar perturbation. We calculated the quasinormal modes of scalar field coupling to Einstein's tensor in the regular black hole spacetimes by the 3rd order WKB method.

MULTIPLE DIFFERENTIAL ROTARY MECHANICAL DRIVE

DOEpatents

Smits, R.G.

1964-01-28

This patent relates to a mechanism suitable for such applications as driving two spaced-apart spools which carry a roll film strip under conditions where the film movement must be rapidly started, stopped, and reversed while maintaining a constant tension on the film. The basic drive is provided by a variable speed, reversible rnotor coupled to both spools through a first differential mechanism and driving both spools in the same direction. A second motor, providing a constant torque, is connected to the two spools through a second differential mechanism and is coupled to impart torque to one spool in a first direction anid to the other spool in the reverse direction thus applying a constant tension to the film passing over the two spools irrespective of the speed or direction of rotation thereof. (AEC)

Small dark energy and stable vacuum from Dilaton-Gauss-Bonnet coupling in TMT

NASA Astrophysics Data System (ADS)

Guendelman, Eduardo I.; Nishino, Hitoshi; Rajpoot, Subhash

2017-04-01

In two measures theories (TMT), in addition to the Riemannian measure of integration, being the square root of the determinant of the metric, we introduce a metric-independent density Φ in four dimensions defined in terms of scalars \\varphi _a by Φ =\\varepsilon ^{μ ν ρ σ } \\varepsilon _{abcd} (partial _{μ }\\varphi _a)(partial _{ν }\\varphi _b) (partial _{ρ }\\varphi _c) (partial _{σ }\\varphi _d). With the help of a dilaton field φ we construct theories that are globally scale invariant. In particular, by introducing couplings of the dilaton φ to the Gauss-Bonnet (GB) topological density {√{-g}} φ ( R_{μ ν ρ σ }^2 - 4 R_{μ ν }^2 + R^2 ) we obtain a theory that is scale invariant up to a total divergence. Integration of the \\varphi _a field equation leads to an integration constant that breaks the global scale symmetry. We discuss the stabilizing effects of the coupling of the dilaton to the GB-topological density on the vacua with a very small cosmological constant and the resolution of the `TMT Vacuum-Manifold Problem' which exists in the zero cosmological-constant vacuum limit. This problem generically arises from an effective potential that is a perfect square, and it gives rise to a vacuum manifold instead of a unique vacuum solution in the presence of many different scalars, like the dilaton, the Higgs, etc. In the non-zero cosmological-constant case this problem disappears. Furthermore, the GB coupling to the dilaton eliminates flat directions in the effective potential, and it totally lifts the vacuum-manifold degeneracy.

Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes

PubMed Central

Knotts, Thomas A.

2017-01-01

Molecular simulation has the ability to predict various physical properties that are difficult to obtain experimentally. For example, we implement molecular simulation to predict the critical constants (i.e., critical temperature, critical density, critical pressure, and critical compressibility factor) for large n-alkanes that thermally decompose experimentally (as large as C48). Historically, molecular simulation has been viewed as a tool that is limited to providing qualitative insight. One key reason for this perceived weakness in molecular simulation is the difficulty to quantify the uncertainty in the results. This is because molecular simulations have many sources of uncertainty that propagate and are difficult to quantify. We investigate one of the most important sources of uncertainty, namely, the intermolecular force field parameters. Specifically, we quantify the uncertainty in the Lennard-Jones (LJ) 12-6 parameters for the CH4, CH3, and CH2 united-atom interaction sites. We then demonstrate how the uncertainties in the parameters lead to uncertainties in the saturated liquid density and critical constant values obtained from Gibbs Ensemble Monte Carlo simulation. Our results suggest that the uncertainties attributed to the LJ 12-6 parameters are small enough that quantitatively useful estimates of the saturated liquid density and the critical constants can be obtained from molecular simulation. PMID:28527455

Synchronization of three electrochemical oscillators: From local to global coupling

NASA Astrophysics Data System (ADS)

Liu, Yifan; Sebek, Michael; Mori, Fumito; Kiss, István Z.

2018-04-01

We investigate the formation of synchronization patterns in an oscillatory nickel electrodissolution system in a network obtained by superimposing local and global coupling with three electrodes. We explored the behavior through numerical simulations using kinetic ordinary differential equations, Kuramoto type phase models, and experiments, in which the local to global coupling could be tuned by cross resistances between the three nickel wires. At intermediate coupling strength with predominant global coupling, two of the three oscillators, whose natural frequencies are closer, can synchronize. By adding even a relatively small amount of local coupling (about 9%-25%), a spatially organized partially synchronized state can occur where one of the two synchronized elements is in the center. A formula was derived for predicting the critical coupling strength at which full synchronization will occur independent of the permutation of the natural frequencies of the oscillators over the network. The formula correctly predicts the variation of the critical coupling strength as a function of the global coupling fraction, e.g., with local coupling the critical coupling strength is about twice than that required with global coupling. The results show the importance of the topology of the network on the synchronization properties in a simple three-oscillator setup and could provide guidelines for decrypting coupling topology from identification of synchronization patterns.

Magnetic exchange coupling through superconductors: A trilayer study

NASA Astrophysics Data System (ADS)

Sá de Melo, C. A.

2000-11-01

The possibility of magnetic exchange coupling between two ferromagnets (F) separated by a superconductor (S) spacer is analyzed using the functional integral method. For this coupling to occur three prima facie conditions need to be satisfied. First, an indirect exchange coupling between the ferromagnets must exist when the superconductor is in its normal state. Second, superconductivity must not be destroyed due to the proximity to ferromagnetic boundaries. Third, roughness of the F/S interfaces must be small. Under these conditions, when the superconductor is cooled to below its critical temperature, the magnetic coupling changes. The appearance of the superconducting gap introduces a new length scale (the coherence length of the superconductor) and modifies the temperature dependence of the indirect exchange coupling existent in the normal state. The magnetic coupling is oscillatory both above and below the the critical temperature of the superconductor, as well as strongly temperature-dependent. However, at low temperatures the indirect exchange coupling decay length is controlled by the coherence length of the superconductor, while at temperatures close to and above the critical temperature of the superconductor the magnetic coupling decay length is controlled by the thermal length.

On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane:  Deviation from a Karplus-like Shape.

PubMed

Provasi, Patricio F; Sauer, Stephan P A

2006-07-01

The angular dependence of the vicinal fluorine-fluorine coupling constant, (3)JFF, for 1,2-difluoroethane has been investigated with several polarization propagator methods. (3)JFF and its four Ramsey contributions were calculated using the random phase approximation (RPA), its multiconfigurational generalization, and both second-order polarization propagator approximations (SOPPA and SOPPA(CCSD)), using locally dense basis sets. The geometries were optimized for each dihedral angle at the level of density functional theory using the B3LYP functional and fourth-order Møller-Plesset perturbation theory. The resulting coupling constant curves were fitted to a cosine series with 8 coefficients. Our results are compared with those obtained previously and values estimated from experiment. It is found that the inclusion of electron correlation in the calculation of (3)JFF reduces the absolute values. This is mainly due to changes in the FC contribution, which for dihedral angles around the trans conformation even changes its sign. This sign change is responsible for the breakdown of the Karplus-like curve.

Non-steady state mass action dynamics without rate constants: dynamics of coupled reactions using chemical potentials

NASA Astrophysics Data System (ADS)

Cannon, William R.; Baker, Scott E.

2017-10-01

Comprehensive and predictive simulation of coupled reaction networks has long been a goal of biology and other fields. Currently, metabolic network models that utilize enzyme mass action kinetics have predictive power but are limited in scope and application by the fact that the determination of enzyme rate constants is laborious and low throughput. We present a statistical thermodynamic formulation of the law of mass action for coupled reactions at both steady states and non-stationary states. The formulation uses chemical potentials instead of rate constants. When used to model deterministic systems, the method corresponds to a rescaling of the time dependent reactions in such a way that steady states can be reached on the same time scale but with significantly fewer computational steps. The relationships between reaction affinities, free energy changes and generalized detailed balance are central to the discussion. The significance for applications in systems biology are discussed as is the concept and assumption of maximum entropy production rate as a biological principle that links thermodynamics to natural selection.

Measurement of the inclusive 3-jet production differential cross section in proton-proton collisions at 7 TeV and determination of the strong coupling constant in the TeV range.

PubMed

Khachatryan, V; Sirunyan, A M; Tumasyan, A; Adam, W; Bergauer, T; Dragicevic, M; Erö, J; Fabjan, C; Friedl, M; Frühwirth, R; Ghete, V M; Hartl, C; Hörmann, N; Hrubec, J; Jeitler, M; Kiesenhofer, W; Knünz, V; Krammer, M; Krätschmer, I; Liko, D; Mikulec, I; Rabady, D; Rahbaran, B; Rohringer, H; Schöfbeck, R; Strauss, J; Taurok, A; Treberer-Treberspurg, W; Waltenberger, W; Wulz, C-E; Mossolov, V; Shumeiko, N; Suarez Gonzalez, J; Alderweireldt, S; Bansal, M; Bansal, S; Cornelis, T; De Wolf, E A; Janssen, X; Knutsson, A; Luyckx, S; Ochesanu, S; Rougny, R; Van De Klundert, M; Van Haevermaet, H; Van Mechelen, P; Van Remortel, N; Van Spilbeeck, A; Blekman, F; Blyweert, S; D'Hondt, J; Daci, N; Heracleous, N; Keaveney, J; Lowette, S; Maes, M; Olbrechts, A; Python, Q; Strom, D; Tavernier, S; Van Doninck, W; Van Mulders, P; Van Onsem, G P; Villella, I; Caillol, C; Clerbaux, B; De Lentdecker, G; Dobur, D; Favart, L; Gay, A P R; Grebenyuk, A; Léonard, A; Mohammadi, A; Perniè, L; Reis, T; Seva, T; Thomas, L; 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Santoro, A; Sznajder, A; Tonelli Manganote, E J; Vilela Pereira, A; Bernardes, C A; Dogra, S; Fernandez Perez Tomei, T R; Gregores, E M; Mercadante, P G; Novaes, S F; Padula, Sandra S; Aleksandrov, A; Genchev, V; Iaydjiev, P; Marinov, A; Piperov, S; Rodozov, M; Stoykova, S; Sultanov, G; Tcholakov, V; Vutova, M; Dimitrov, A; Glushkov, I; Hadjiiska, R; Kozhuharov, V; Litov, L; Pavlov, B; Petkov, P; Bian, J G; Chen, G M; Chen, H S; Chen, M; Du, R; Jiang, C H; Plestina, R; Romeo, F; Tao, J; Wang, Z; Asawatangtrakuldee, C; Ban, Y; Li, Q; Liu, S; Mao, Y; Qian, S J; Wang, D; Zou, W; Avila, C; Chaparro Sierra, L F; Florez, C; Gomez, J P; Gomez Moreno, B; Sanabria, J C; Godinovic, N; Lelas, D; Polic, D; Puljak, I; Antunovic, Z; Kovac, M; Brigljevic, V; Kadija, K; Luetic, J; Mekterovic, D; Sudic, L; Attikis, A; Mavromanolakis, G; Mousa, J; Nicolaou, C; Ptochos, F; Razis, P A; Bodlak, M; Finger, M; Finger, M; Assran, Y; Ellithi Kamel, A; Mahmoud, M A; Radi, A; Kadastik, M; Murumaa, M; Raidal, M; 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Boudoul, G; Bouvier, E; Brochet, S; Carrillo Montoya, C A; Chasserat, J; Chierici, R; Contardo, D; Depasse, P; El Mamouni, H; Fan, J; Fay, J; Gascon, S; Gouzevitch, M; Ille, B; Kurca, T; Lethuillier, M; Mirabito, L; Perries, S; Ruiz Alvarez, J D; Sabes, D; Sgandurra, L; Sordini, V; Vander Donckt, M; Verdier, P; Viret, S; Xiao, H; Bagaturia, I; Autermann, C; Beranek, S; Bontenackels, M; Edelhoff, M; Feld, L; Hindrichs, O; Klein, K; Ostapchuk, A; Perieanu, A; Raupach, F; Sammet, J; Schael, S; Weber, H; Wittmer, B; Zhukov, V; Ata, M; Brodski, M; Dietz-Laursonn, E; Duchardt, D; Erdmann, M; Fischer, R; Güth, A; Hebbeker, T; Heidemann, C; Hoepfner, K; Klingebiel, D; Knutzen, S; Kreuzer, P; Merschmeyer, M; Meyer, A; Millet, P; Olschewski, M; Padeken, K; Papacz, P; Reithler, H; Schmitz, S A; Sonnenschein, L; Teyssier, D; Thüer, S; Weber, M; Cherepanov, V; Erdogan, Y; Flügge, G; Geenen, H; Geisler, M; Haj Ahmad, W; Heister, A; Hoehle, F; Kargoll, B; Kress, T; Kuessel, Y; Künsken, A; Lingemann, J; 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Draeger, A R; Erfle, J; Garutti, E; Goebel, K; Görner, M; Haller, J; Hoffmann, M; Höing, R S; Kirschenmann, H; Klanner, R; Kogler, R; Lange, J; Lapsien, T; Lenz, T; Marchesini, I; Ott, J; Peiffer, T; Pietsch, N; Poehlsen, J; Poehlsen, T; Rathjens, D; Sander, C; Schettler, H; Schleper, P; Schlieckau, E; Schmidt, A; Seidel, M; Sola, V; Stadie, H; Steinbrück, G; Troendle, D; Usai, E; Vanelderen, L; Vanhoefer, A; Barth, C; Baus, C; Berger, J; Böser, C; Butz, E; Chwalek, T; De Boer, W; Descroix, A; Dierlamm, A; Feindt, M; Frensch, F; Giffels, M; Hartmann, F; Hauth, T; Husemann, U; Katkov, I; Kornmayer, A; Kuznetsova, E; Lobelle Pardo, P; Mozer, M U; Müller, Th; Nürnberg, A; Quast, G; Rabbertz, K; Ratnikov, F; Röcker, S; Sieber, G; Simonis, H J; Stober, F M; Ulrich, R; Wagner-Kuhr, J; Wayand, S; Weiler, T; Wolf, R; Anagnostou, G; Daskalakis, G; Geralis, T; Giakoumopoulou, V A; Kyriakis, A; Loukas, D; Markou, A; Markou, C; Psallidas, A; Topsis-Giotis, I; Agapitos, A; Kesisoglou, S; Panagiotou, A; 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This paper presents a measurement of the inclusive 3-jet production differential cross section at a proton-proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5[Formula: see text]collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445-3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD at next-to-leading order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to the strong coupling constant [Formula: see text] is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of [Formula: see text].

Constraints on parton distribution functions and extraction of the strong coupling constant from the inclusive jet cross section in pp collisions at [Formula: see text][Formula: see text].

PubMed

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The inclusive jet cross section for proton-proton collisions at a centre-of-mass energy of 7[Formula: see text] was measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0[Formula: see text]. The measurement covers a phase space up to 2[Formula: see text] in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantum chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass [Formula: see text] is determined to be [Formula: see text], which is in agreement with the world average.

Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene

NASA Astrophysics Data System (ADS)

Nardali, Ş.; Ucun, F.; Karakaya, M.

2017-11-01

The optimized structures of some radical adducts of 5,5-dimethyl-1-pyrroline N-oxide were computed by different methods on ESR spectra. As trapped radicals, H, N3, NH2, CH3, CCl3, OOH in water and F, OH, CF3, CH2OH, OC2H5 in benzene solutions were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were compared with the corresponding experimental data. The hyperfine coupling constant due to the β proton of the nitroxide radical was seen to be consist with the McConnel's relation αβ = B 0 + B 1cos2θ and, to be effected with the opposite spin density of oxygen nucleus bonded to the nitrogen. It was concluded that in hyperfine calculations the DFT(B3PW91)/LanL2DZ level is superior computational quantum model relative to the used other level. Also, the study has been enriched by the computational of the optimized geometrical parameters, the hyper conjugative interaction energies, the atomic charges and spin densities for all the radical adducts.

Inclusive jet cross section and strong coupling constant measurements at CMS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cerci, Salim, E-mail: Salim.Cerci@cern.ch

2016-03-25

The probes which are abundantly produced in high energetic proton-proton (pp) collisions at the LHC are called jets. Events with jets can be described by Quantum Chromodynamics (QCD) in terms of parton-parton scattering. The inclusive jet cross section in pp collision is the fundamental quantity which can be measured and predicted within the framework of perturbative QCD (pQCD). The strong coupling constant α{sub S} which can be determined empirically in the limit of massless quarks, is the single parameter in QCD. The jet measurements can also be used to determine strong coupling constant α{sub S} and parton density functions (PDFs).more » The recent jet measurements which are performed with the data collected by the CMS detector at different center-of-mass energies and down to very low transverse momentum p{sub T} are presented. The measurements are compared to Monte Carlo predictions and perturbative calculations up to next-to-next-to leading order. Finally, the precision jet measurements give further insight into the QCD dynamics.« less

Attachment and couple satisfaction as predictors of expressed emotion in women facing breast cancer and their partners in the immediate post-surgery period.

PubMed

Favez, Nicolas; Cairo Notari, Sarah; Antonini, Tania; Charvoz, Linda

2017-02-01

To investigate expressed emotion (EE) in couples facing breast cancer in the immediate post-surgery period. EE may be predictive of psychological disturbances that hinder both partners' capacities to cope with the stress of the disease. Severity of the disease, attachment tendencies, and couple satisfaction were tested as predictors of EE. The design was cross-sectional. Couples (N = 61) were interviewed 2 weeks after the women's breast surgery. Expressed emotion was assessed in women and in partners with the Five-Minute Speech Sample, with a focus on overt and covert criticisms. Self-reported EE, attachment tendencies, and couple satisfaction were assessed with questionnaires. Hierarchical regression analyses were performed to test the predictors and possible interactions between them. Both partners expressed overt and covert criticisms; women expressed more overt criticisms than did their partners. Cancer stage was inversely related to the number of overt criticisms in women and to the number of covert criticisms in partners. Regression analyses showed that in women, higher attachment anxiety and lower couple satisfaction were positive predictors of overt criticisms; in partners, a higher cancer stage was a negative predictor of overt and covert criticisms. Practitioners should pay attention to the couple relationship in breast cancer. EE is most likely to appear when the cancer stage is low, showing that even when the medical prognosis is optimal, relational and emotional disturbances may occur. Statement of contribution What is already known on this subject? The couple relationship is of paramount importance in breast cancer. Expressed emotion (EE) is related to negative individual and relational psychological outcomes in psychiatric and somatic diseases. Expressed emotion has not yet been studied in the context of breast cancer. What does this study add? Expressed emotion is present in breast cancer situations, especially when the cancer stage is low. There was more EE in women than in their partners. Cancer stage, attachment tendencies, and couple satisfaction are predictors of EE. © 2016 The British Psychological Society.

A mathematical model of physiological processes and its application to the study of aging

NASA Technical Reports Server (NTRS)

Hibbs, A. R.; Walford, R. L.

1989-01-01

The behavior of a physiological system which, after displacement, returns by homeostatic mechanisms to its original condition can be described by a simple differential equation in which the "recovery time" is a parameter. Two such systems, which influence one another, can be linked mathematically by the use of "coupling" or "feedback" coefficients. These concepts are the basis for many mathematical models of physiological behavior, and we describe the general nature of such models. Next, we introduce the concept of a "fatal limit" for the displacement of a physiological system, and show how measures of such limits can be included in mathematical models. We show how the numerical values of such limits depend on the values of other system parameters, i.e., recovery times and coupling coefficients, and suggest ways of measuring all these parameters experimentally, for example by monitoring changes induced by X-irradiation. Next, we discuss age-related changes in these parameters, and show how the parameters of mortality statistics, such as the famous Gompertz parameters, can be derived from experimentally measurable changes. Concepts of onset-of-aging, critical or fatal limits, equilibrium value (homeostasis), recovery times and coupling constants are involved. Illustrations are given using published data from mouse and rat populations. We believe that this method of deriving survival patterns from model that is experimentally testable is unique.

Chemo-mechanical coupling in kerogen gas adsorption/desorption.

PubMed

Ho, Tuan Anh; Wang, Yifeng; Criscenti, Louise J

2018-05-09

Kerogen plays a central role in hydrocarbon generation in an oil/gas reservoir. In a subsurface environment, kerogen is constantly subjected to stress confinement or relaxation. The interplay between mechanical deformation and gas adsorption of the materials could be an important process for shale gas production but unfortunately is poorly understood. Using a hybrid Monte Carlo/molecular dynamics simulation, we show here that a strong chemo-mechanical coupling may exist between gas adsorption and mechanical strain of a kerogen matrix. The results indicate that the kerogen volume can expand by up to 5.4% and 11% upon CH4 and CO2 adsorption at 192 atm, respectively. The kerogen volume increases with gas pressure and eventually approaches a plateau as the kerogen becomes saturated. The volume expansion appears to quadratically increase with the amount of gas adsorbed, indicating a critical role of the surface layer of gas adsorbed in the bulk strain of the material. Furthermore, gas uptake is greatly enhanced by kerogen swelling. Swelling also increases the surface area, porosity, and pore size of kerogen. Our results illustrate the dynamic nature of kerogen, thus questioning the validity of the current assumption of a rigid kerogen molecular structure in the estimation of gas-in-place for a shale gas reservoir or gas storage capacity for subsurface carbon sequestration. The coupling between gas adsorption and kerogen matrix deformation should be taken into consideration.

Identity of SMCT1 (SLC5A8) as a neuron-specific Na+-coupled transporter for active uptake of L-lactate and ketone bodies in the brain.

PubMed

Martin, Pamela M; Gopal, Elangovan; Ananth, Sudha; Zhuang, Lina; Itagaki, Shiro; Prasad, Balakrishna M; Smith, Sylvia B; Prasad, Puttur D; Ganapathy, Vadivel

2006-07-01

SMCT1 is a sodium-coupled (Na(+)-coupled) transporter for l-lactate and short-chain fatty acids. Here, we show that the ketone bodies, beta-d-hydroxybutyrate and acetoacetate, and the branched-chain ketoacid, alpha-ketoisocaproate, are also substrates for the transporter. The transport of these compounds via human SMCT1 is Na(+)-coupled and electrogenic. The Michaelis constant is 1.4 +/- 0.1 mm for beta-d-hydroxybutyrate, 0.21 +/- 0.04 mm for acetoacetate and 0.21 +/- 0.03 mm for alpha-ketoisocaproate. The Na(+) : substrate stoichiometry is 2 : 1. As l-lactate and ketone bodies constitute primary energy substrates for neurons, we investigated the expression pattern of this transporter in the brain. In situ hybridization studies demonstrate widespread expression of SMCT1 mRNA in mouse brain. Immunofluorescence analysis shows that SMCT1 protein is expressed exclusively in neurons. SMCT1 protein co-localizes with MCT2, a neuron-specific Na(+)-independent monocarboxylate transporter. In contrast, there was no overlap of signals for SMCT1 and MCT1, the latter being expressed only in non-neuronal cells. We also demonstrate the neuron-specific expression of SMCT1 in mixed cultures of rat cortical neurons and astrocytes. This represents the first report of an Na(+)-coupled transport system for a major group of energy substrates in neurons. These findings suggest that SMCT1 may play a critical role in the entry of l-lactate and ketone bodies into neurons by a process driven by an electrochemical Na(+) gradient and hence, contribute to the maintenance of the energy status and function of neurons.

Probing the sign-changeable interaction between dark energy and dark matter with current observations

NASA Astrophysics Data System (ADS)

Guo, Juan-Juan; Zhang, Jing-Fei; Li, Yun-He; He, Dong-Ze; Zhang, Xin

2018-03-01

We consider the models of vacuum energy interacting with cold dark matter in this study, in which the coupling can change sigh during the cosmological evolution. We parameterize the running coupling b by the form b( a) = b 0 a+ b e(1- a), where at the early-time the coupling is given by a constant b e and today the coupling is described by another constant b 0. We explore six specific models with (i) Q = b( a) H 0 ρ 0, (ii) Q = b( a) H 0 ρ de, (iii) Q = b( a) H 0 ρ c, (iv) Q = b( a) Hρ 0, (v) Q = b( a) H ρ de, and (vi) Q = b( a) Hρ c. The current observational data sets we use to constrain the models include the JLA compilation of type Ia supernova data, the Planck 2015 distance priors data of cosmic microwave background observation, the baryon acoustic oscillations measurements, and the Hubble constant direct measurement. We find that, for all the models, we have b 0 < 0 and b e > 0 at around the 1 σ level, and b 0 and b e are in extremely strong anti-correlation. Our results show that the coupling changes sign during the evolution at about the 1 σ level, i.e., the energy transfer is from dark matter to dark energy when dark matter dominates the universe and the energy transfer is from dark energy to dark matter when dark energy dominates the universe.

Quasi-Brittle Fracture of Compact Specimens with Sharp Notches and U-Shaped Cuts

NASA Astrophysics Data System (ADS)

Kornev, V. M.; Demeshkin, A. G.

2018-01-01

A two-parameter (coupled) discrete-integral criterion of fracture is proposed. It can be used to construct fracture diagrams for compact specimens with sharp cracks. Curves separating the stress-crack length plane into three domains are plotted. These domains correspond to the absence of fracture, damage accumulation in the pre-fracture region under repeated loading, and specimen fragmentation under monotonic loading. Constants used for the analytical description of fracture diagrams for quasi-brittle materials with cracks are selected with the use of approximation of the classical stress-strain diagrams for the initial material and the critical stress intensity factor. Predictions of the proposed theory are compared with experimental results on fracture of compact specimens with different radii made of polymethylmethacrylate (PMMA) and solid rubber with crack-type effects in the form of U-shaped cuts.

Framework Stability of Nanocrystalline NaY in Aqueous Solution at Varying pH

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petushkov, Anton; Freeman, Jasmine; Larsen, Sarah C.

Nanocrystalline zeolites (with crystal sizes of less than 50 nm) are versatile, porous nanomaterials with potential applications in a broad range of areas including bifunctional catalysis, drug delivery, environmental protection, and sensing, to name a few. The characterization of the properties of nanocrystalline zeolites on a fundamental level is critical to the realization of these innovative applications. Nanocrystalline zeolites have unique surface chemistry that is distinct from conventional microcrystalline zeolite materials and that will result in novel applications. In the proposed work, magnetic resonance techniques (solid state nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR)) will be used tomore » elucidate the structure and reactivity of nanocrystalline zeolites and to motivate bifunctional applications. Density functional theory (DFT) calculations will enhance data interpretation through chemical shift, quadrupole coupling constant, g-value and hyperfine calculations.« less

Microwave Spectra of the Two Conformers of PROPENE-3-{d}_1 and a Semiexperimental Equilibrium Structure of Propene

NASA Astrophysics Data System (ADS)

Craig, Norman C.; Demaison, J.; Rudolph, Heinz Dieter; Gurusinghe, Ranil M.; Tubergen, Michael; Coudert, L. H.; Szalay, Peter; Császár, Attila

2017-06-01

FT microwave spectra have been observed and analyzed for the S (in-plane) and A (out-of-plane) conformers of propene-3-{d}_1 in the 10-22 GHz region. Both conformers display splittings due to deuterium quadrupole coupling; for the latter one only, a 19 MHz splitting due to internal rotation of the partially deuterated methyl group has been observed. In addition to rotational constants, the analysis yielded quadrupole coupling constants and parameters describing the tunneling splitting and its rotational dependence. Improved rotational constants for parent propene and the three ^{13}C_1 species are recently available. Use of vibration-rotation interaction constants computed at the MP2(FC)/cc-pVTZ level gave equilibrium rotational constants for these six species and for fourteen more deuterium isotopologues with diminished accuracy from early literature data. A semiexperimental equilibrium structure, r_e^{SE}, has been determined for propene by fitting fourteen structural parameters to the equilibrium rotational constants. The new r_e^{SE} structure compares well with an ab initio equilibrium structure computed with the all-electron CCSD(T)/cc-pV(Q,T)Z model and with a structure obtained using the mixed regression method with predicates and equilibrium rotational constants. N. C. Craig, P. Groner, A. R. Conrad, R. Gurusinghe, M. J. Tubergen J. Mol. Spectrosc. 248, 1-6 (2016).

Absorption and radiation of nonminimally coupled scalar field from charged BTZ black hole

NASA Astrophysics Data System (ADS)

Huang, Lu; Chen, Juhua; Wang, Yongjiu

2018-06-01

In this paper we investigate the absorption and radiation of nonminimally coupled scalar field from the charged BTZ black hole. We find the analytical expressions for the reflection coefficient, the absorption cross section and the decay rate in strong coupling case. We find that the reflection coefficient is directly governed by Hawking temperature TH, scalar wave frequency ω , Bekenstein-Hawking entropy S_{BH}, angular momentum m and coupling constant ξ.

Precise Measurement of Long-Range Heteronuclear Coupling Constants by a Novel Broadband Proton–Proton-Decoupled CPMG-HSQMBC Method

PubMed Central

Timári, István; Illyés, Tünde Z; Adams, Ralph W; Nilsson, Mathias; Szilágyi, László; Morris, Gareth A; Kövér, Katalin E

2015-01-01

A broadband proton–proton-decoupled CPMG-HSQMBC method for the precise and direct measurement of long-range heteronuclear coupling constants is presented. The Zangger–Sterk-based homodecoupling scheme reported herein efficiently removes unwanted proton–proton splittings from the heteronuclear multiplets, so that the desired heteronuclear couplings can be determined simply by measuring frequency differences between singlet maxima in the resulting spectra. The proposed pseudo-1D/2D pulse sequences were tested on nucleotides, a metal complex incorporating P heterocycles, and diglycosyl (di)selenides, as well as on other carbohydrate derivatives, for the extraction of nJ(1H,31P), nJ(1H,77Se), and nJ(1H,13C) values, respectively. PMID:25573660

Magnetoelectric coupling of a magnetoelectric flux gate sensor in vibration noise circumstance

NASA Astrophysics Data System (ADS)

Chu, Zhaoqiang; Shi, Huaduo; Gao, Xiangyu; Wu, Jingen; Dong, Shuxiang

2018-01-01

A magnetoelectric (ME) flux gate sensor (MEFGS) consisting of piezoelectric PMN-PT single crystals and ferromagnetic amorphous alloy ribbon in a self-differential configuration is featured with the ability of weak magnetic anomaly detection. Here, we further investigated its ME coupling and magnetic field detection performance in vibration noise circumstance, including constant frequency, impact, and random vibration noise. Experimental results show that the ME coupling coefficient of MEFGS is as high as 5700 V/cm*Oe at resonant frequency, which is several orders magnitude higher than previously reported differential ME sensors. It was also found that under constant and impact vibration noise circumstance, the noise reduction and attenuation factor of MEFGS are over 17 and 85.7%, respectively. This work is important for practical application of MEFGS in real environment.

Analysis of the strong coupling form factors of ΣbNB and ΣcND in QCD sum rules

NASA Astrophysics Data System (ADS)

Yu, Guo-Liang; Wang, Zhi-Gang; Li, Zhen-Yu

2017-08-01

In this article, we study the strong interaction of the vertices Σ b NB and Σ c ND using the three-point QCD sum rules under two different Dirac structures. Considering the contributions of the vacuum condensates up to dimension 5 in the operation product expansion, the form factors of these vertices are calculated. Then, we fit the form factors into analytical functions and extrapolate them into time-like regions, which gives the coupling constants. Our analysis indicates that the coupling constants for these two vertices are G ΣbNB = 0.43±0.01 GeV-1 and G ΣcND = 3.76±0.05 GeV-1. Supported by Fundamental Research Funds for the Central Universities (2016MS133)

Bang-bang control of a qubit coupled to a quantum critical spin bath

NASA Astrophysics Data System (ADS)

Rossini, D.; Facchi, P.; Fazio, R.; Florio, G.; Lidar, D. A.; Pascazio, S.; Plastina, F.; Zanardi, P.

2008-05-01

We analytically and numerically study the effects of pulsed control on the decoherence of a qubit coupled to a quantum spin bath. When the environment is critical, decoherence is faster and we show that the control is relatively more effective. Two coupling models are investigated, namely, a qubit coupled to a bath via a single link and a spin-star model, yielding results that are similar and consistent.

Methodology for extracting local constants from petroleum cracking flows

DOEpatents

Chang, Shen-Lin; Lottes, Steven A.; Zhou, Chenn Q.

2000-01-01

A methodology provides for the extraction of local chemical kinetic model constants for use in a reacting flow computational fluid dynamics (CFD) computer code with chemical kinetic computations to optimize the operating conditions or design of the system, including retrofit design improvements to existing systems. The coupled CFD and kinetic computer code are used in combination with data obtained from a matrix of experimental tests to extract the kinetic constants. Local fluid dynamic effects are implicitly included in the extracted local kinetic constants for each particular application system to which the methodology is applied. The extracted local kinetic model constants work well over a fairly broad range of operating conditions for specific and complex reaction sets in specific and complex reactor systems. While disclosed in terms of use in a Fluid Catalytic Cracking (FCC) riser, the inventive methodology has application in virtually any reaction set to extract constants for any particular application and reaction set formulation. The methodology includes the step of: (1) selecting the test data sets for various conditions; (2) establishing the general trend of the parametric effect on the measured product yields; (3) calculating product yields for the selected test conditions using coupled computational fluid dynamics and chemical kinetics; (4) adjusting the local kinetic constants to match calculated product yields with experimental data; and (5) validating the determined set of local kinetic constants by comparing the calculated results with experimental data from additional test runs at different operating conditions.

Cosmological constant implementing Mach principle in general relativity

NASA Astrophysics Data System (ADS)

Namavarian, Nadereh; Farhoudi, Mehrdad

2016-10-01

We consider the fact that noticing on the operational meaning of the physical concepts played an impetus role in the appearance of general relativity (GR). Thus, we have paid more attention to the operational definition of the gravitational coupling constant in this theory as a dimensional constant which is gained through an experiment. However, as all available experiments just provide the value of this constant locally, this coupling constant can operationally be meaningful only in a local area. Regarding this point, to obtain an extension of GR for the large scale, we replace it by a conformal invariant model and then, reduce this model to a theory for the cosmological scale via breaking down the conformal symmetry through singling out a specific conformal frame which is characterized by the large scale characteristics of the universe. Finally, we come to the same field equations that historically were proposed by Einstein for the cosmological scale (GR plus the cosmological constant) as the result of his endeavor for making GR consistent with the Mach principle. However, we declare that the obtained field equations in this alternative approach do not carry the problem of the field equations proposed by Einstein for being consistent with Mach's principle (i.e., the existence of de Sitter solution), and can also be considered compatible with this principle in the Sciama view.

APPARATUS FOR EXPOSING ESTUARINE AQUATIC ORGANISMS TO TOXICANTS IN CONSTANT AND FLUCTUATING SALINITY REGIMES

EPA Science Inventory

A programmable control system for salinity has been developed and coupled with a flow-through toxicant exposure system. The resulting apparatus allow study of influences of constant and fluctuating salinity regimes on responses of One organisms exposed to selected pollutants. Con...

Hyperfine structure of 2Σ molecules containing alkaline-earth-metal atoms

NASA Astrophysics Data System (ADS)

Aldegunde, Jesus; Hutson, Jeremy M.

2018-04-01

Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF, and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth-metal and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.

Methods for solid electrolyte interphase formation and anode pre-lithiation of lithium ion capacitors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Raman, Santhanam; Xi, Xiaomei; Ye, Xiang-Rong

A method of pre-doping an anode of an energy storage device can include immersing the anode and a dopant source in an electrolyte, and coupling a substantially constant current between the anode and the dopant source. A method of pre-doping an anode of an energy storage device can include immersing the anode and a dopant source in an electrolyte, and coupling a substantially constant voltage across the anode and the dopant source. An energy storage device can include an anode having a lithium ion pre-doping level of about 60% to about 90%.

Perturbative Aspects of Low-Dimensional Quantum Field Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wardaya, Asep Y.; Theoretical Physics Laboratory, Theoretical High Energy Physics and Instrumentation Research Group, FMIPA, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung 40132; Zen, Freddy P.

We investigate the low-dimensional applications of Quantum Field Theory (QFT), namely Chern-Simons-Witten Theory (CSWT) and Affine Toda Field Theory (ATFT) in 3- and 2- dimensions. We discuss the perturbative aspects of both theories and compare the results to the exact solutions obtained nonperturbatively. For the three dimensions CSWT case, the perturbative term agree with the nonperturbative polynomial invariants up to third order of the coupling constant 1/k. In the two dimensions ATFT, we investigate the perturbative aspect of S-matrices for A{sub 1}{sup (1)} case in eighth order of the coupling constant {beta}.

Inflation from cosmological constant and nonminimally coupled scalar

NASA Astrophysics Data System (ADS)

Glavan, Dražen; Marunović, Anja; Prokopec, Tomislav

2015-08-01

We consider inflation in a universe with a positive cosmological constant and a nonminimally coupled scalar field, in which the field couples both quadratically and quartically to the Ricci scalar. When considered in the Einstein frame and when the nonminimal couplings are negative, the field starts in slow roll and inflation ends with an asymptotic value of the principal slow-roll parameter, ɛE=4 /3 . Graceful exit can be achieved by suitably (tightly) coupling the scalar field to matter, such that at late time the total energy density reaches the scaling of matter, ɛE=ɛm . Quite generically the model produces a red spectrum of scalar cosmological perturbations and a small amount of gravitational radiation. With a suitable choice of the nonminimal couplings, the spectral slope can be as large as ns≃0.955 , which is about one standard deviation away from the central value measured by the Planck satellite. The model can be ruled out by future measurements if any of the following is observed: (a) the spectral index of scalar perturbations is ns>0.960 ; (b) the amplitude of tensor perturbations is above about r ˜10-2 ; (c) the running of the spectral index of scalar perturbations is positive.

Magnetoelastic couplings in the distorted diamond-chain compound azurite

NASA Astrophysics Data System (ADS)

Cong, Pham Thanh; Wolf, Bernd; Manna, Rudra Sekhar; Tutsch, Ulrich; de Souza, Mariano; Brühl, Andreas; Lang, Michael

2014-05-01

We present results of ultrasonic measurements on a single crystal of the distorted diamond-chain compound azurite Cu3(CO3)2(OH)2. Pronounced elastic anomalies are observed in the temperature dependence of the longitudinal elastic mode c22 which can be assigned to the relevant magnetic interactions in the system and their couplings to the lattice degrees of freedom. From a semiquantitative analysis of the magnetic contribution to c22 the magnetoelastic coupling G =∂J2/∂ɛb can be estimated, where J2 is the intradimer coupling constant and ɛb the strain along the intrachain b axis. We find an exceptionally large coupling constant of |G |˜ 3650 K highlighting an extraordinarily strong sensitivity of J2 against changes of the b-axis lattice parameter. These results are complemented by measurements of the hydrostatic pressure dependence of J2 by means of thermal expansion and magnetic susceptibility measurements performed both at ambient and finite hydrostatic pressure. We propose that a structural peculiarity of this compound, in which Cu2O6 dimer units are incorporated in an unusually stretched manner, is responsible for the anomalously large magnetoelastic coupling.

Holographic studies of thermal gauge theories with flavour

NASA Astrophysics Data System (ADS)

Thomson, Rowan F. M.

The AdS/CFT correspondence and its extensions to more general gauge/gravity dualities have provided a powerful framework for the study of strongly coupled gauge theories. This thesis explores properties of a large class of thermal strongly coupled gauge theories using the gravity dual. In order to bring the holographic framework closer to Quantum Chromodynamics (QCD), we study theories with matter in the fundamental representation. In particular, we focus on the holographic dual of SU ( N c ) supersymmetric Yang-Mills theory coupled to N f = N c flavours of fundamental matter at finite temperature, which is realised as N f Dq-brane probes in the near horizon (black hole) geometry of N c black Dp-branes. We explore many aspects of these Dp/Dq brane systems, often focussing on the D3/D7 brane system which is dual to a four dimensional gauge theory. We study the thermodynamics of the Dq-brane probes in the black hole geometry. At low temperature, the branes sit outside the black hole and the meson spectrum is discrete and possesses a mass gap. As the temperature increases, the branes approach a critical solution. Eventually, they fall into the horizon and a phase transition occurs. At large N c and large 't Hooft coupling, we show that this phase transition is always first order. We calculate the free energy, entropy and energy densities, as well as the speed of sound in these systems. We compute the meson spectrum for brane embeddings outside the horizon and find that tachyonic modes appear where this phase is expected to be unstable from thermodynamic considerations. We study the system at non-zero baryon density n b and find that there is a line of phase transitions for small n b , terminating at a critical point with finite n b . We demonstrate that, to leading order in N f / N c , the viscosity to entropy density ratio in these theories saturates the conjectured universal bound e/ S >= 1/4p. Finally, we compute spectral functions and diffusion constants for fundamental matter in the high temperature phase of the D3/D7 theory.

Microwave spectrum of arsenic triphosphide

NASA Astrophysics Data System (ADS)

Daly, Adam M.; Cossairt, Brandi M.; Southwood, Gavin; Carey, Spencer J.; Cummins, Christopher C.; Kukolich, Stephen G.

2012-08-01

The microwave spectrum of AsP3 has been measured and assignments for three different vibrational states have been made. The symmetric top ΔJ = +1 transitions have been fit to obtain rotational constants, centrifugal distortion constants and quadrupole coupling strengths for the three vibrational states (I-III), BI = 2201.394(1) MHz, eQqaaI = 48.728(5) MHz, DJI = 0.2(3) kHz, DJKI = 0.5(1) kHz and σI = 4 kHz, BII = 2192.26(1) MHz, eQqaaII = 48.62(4) MHz, BIII = 2183.93(2) MHz, eQqaaIII = 48.53(4) MHz. The experimental vibration-rotation coupling constant, α(ν4) = 9.20(3) MHz is compared with results from MP2/6-311G** calculations. The excited states (II and III) are tentatively assigned to the ν4 and 2ν4 excited vibrational states.

Oxyhalides: A new class of high-TC multiferroic materials

PubMed Central

Zhao, Li; Fernández-Díaz, Maria Teresa; Tjeng, Liu Hao; Komarek, Alexander C.

2016-01-01

Magnetoelectric multiferroics have attracted enormous attention in the past years because of their high potential for applications in electronic devices, which arises from the intrinsic coupling between magnetic and ferroelectric ordering parameters. The initial finding in TbMnO3 has triggered the search for other multiferroics with higher ordering temperatures and strong magnetoelectric coupling for applications. To date, spin-driven multiferroicity is found mainly in oxides, as well as in a few halogenides. We report multiferroic properties for synthetic melanothallite Cu2OCl2, which is the first discovery of multiferroicity in a transition metal oxyhalide. Measurements of pyrocurrent and the dielectric constant in Cu2OCl2 reveal ferroelectricity below the Néel temperature of ~70 K. Thus, melanothallite belongs to a new class of multiferroic materials with an exceptionally high critical temperature. Powder neutron diffraction measurements reveal an incommensurate magnetic structure below TN, and all magnetic reflections can be indexed with a propagation vector [0.827(7), 0, 0], thus discarding the claimed pyrochlore-like “all-in–all-out” spin structure for Cu2OCl2, and indicating that this transition metal oxyhalide is, indeed, a spin-induced multiferroic material. PMID:27386552

Power flow analysis of two coupled plates with arbitrary characteristics

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.

1990-01-01

In the last progress report (Feb. 1988) some results were presented for a parametric analysis on the vibrational power flow between two coupled plate structures using the mobility power flow approach. The results reported then were for changes in the structural parameters of the two plates, but with the two plates identical in their structural characteristics. Herein, limitation is removed. The vibrational power input and output are evaluated for different values of the structural damping loss factor for the source and receiver plates. In performing this parametric analysis, the source plate characteristics are kept constant. The purpose of this parametric analysis is to determine the most critical parameters that influence the flow of vibrational power from the source plate to the receiver plate. In the case of the structural damping parametric analysis, the influence of changes in the source plate damping is also investigated. The results obtained from the mobility power flow approach are compared to results obtained using a statistical energy analysis (SEA) approach. The significance of the power flow results are discussed together with a discussion and a comparison between the SEA results and the mobility power flow results. Furthermore, the benefits derived from using the mobility power flow approach are examined.

Outbreak statistics and scaling laws for externally driven epidemics.

PubMed

Singh, Sarabjeet; Myers, Christopher R

2014-04-01

Power-law scalings are ubiquitous to physical phenomena undergoing a continuous phase transition. The classic susceptible-infectious-recovered (SIR) model of epidemics is one such example where the scaling behavior near a critical point has been studied extensively. In this system the distribution of outbreak sizes scales as P(n)∼n-3/2 at the critical point as the system size N becomes infinite. The finite-size scaling laws for the outbreak size and duration are also well understood and characterized. In this work, we report scaling laws for a model with SIR structure coupled with a constant force of infection per susceptible, akin to a "reservoir forcing". We find that the statistics of outbreaks in this system fundamentally differ from those in a simple SIR model. Instead of fixed exponents, all scaling laws exhibit tunable exponents parameterized by the dimensionless rate of external forcing. As the external driving rate approaches a critical value, the scale of the average outbreak size converges to that of the maximal size, and above the critical point, the scaling laws bifurcate into two regimes. Whereas a simple SIR process can only exhibit outbreaks of size O(N1/3) and O(N) depending on whether the system is at or above the epidemic threshold, a driven SIR process can exhibit a richer spectrum of outbreak sizes that scale as O(Nξ), where ξ∈(0,1]∖{2/3} and O((N/lnN)2/3) at the multicritical point.

Estimation of Henry's Law Constant for a Diverse Set of Organic Compounds from Molecular Structure

EPA Science Inventory

The SPARC (SPARC Performs Automated Reasoning in Chemistry) vapor pressure and activity coefficient models were coupled to estimate Henry’s Law Constant (HLC) in water and in hexadecane for a wide range of non-polar and polar organic compounds without modification or additional p...

A scenario for inflationary magnetogenesis without strong coupling problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tasinato, Gianmassimo; Institute of Cosmology and Gravitation, University of Portsmouth,Portsmouth, PO1 3FX

2015-03-23

Cosmological magnetic fields pervade the entire universe, from small to large scales. Since they apparently extend into the intergalactic medium, it is tantalizing to believe that they have a primordial origin, possibly being produced during inflation. However, finding consistent scenarios for inflationary magnetogenesis is a challenging theoretical problem. The requirements to avoid an excessive production of electromagnetic energy, and to avoid entering a strong coupling regime characterized by large values for the electromagnetic coupling constant, typically allow one to generate only a tiny amplitude of magnetic field during inflation. We propose a scenario for building gauge-invariant models of inflationary magnetogenesismore » potentially free from these issues. The idea is to derivatively couple a dynamical scalar, not necessarily the inflaton, to fermionic and electromagnetic fields during the inflationary era. Such couplings give additional freedom to control the time-dependence of the electromagnetic coupling constant during inflation. This fact allows us to find conditions to avoid the strong coupling problems that affect many of the existing models of magnetogenesis. We do not need to rely on a particular inflationary set-up for developing our scenario, that might be applied to different realizations of inflation. On the other hand, specific requirements have to be imposed on the dynamics of the scalar derivatively coupled to fermions and electromagnetism, that we are able to satisfy in an explicit realization of our proposal.« less

A scenario for inflationary magnetogenesis without strong coupling problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tasinato, Gianmassimo, E-mail: gianmassimo.tasinato@port.ac.uk

2015-03-01

Cosmological magnetic fields pervade the entire universe, from small to large scales. Since they apparently extend into the intergalactic medium, it is tantalizing to believe that they have a primordial origin, possibly being produced during inflation. However, finding consistent scenarios for inflationary magnetogenesis is a challenging theoretical problem. The requirements to avoid an excessive production of electromagnetic energy, and to avoid entering a strong coupling regime characterized by large values for the electromagnetic coupling constant, typically allow one to generate only a tiny amplitude of magnetic field during inflation. We propose a scenario for building gauge-invariant models of inflationary magnetogenesismore » potentially free from these issues. The idea is to derivatively couple a dynamical scalar, not necessarily the inflaton, to fermionic and electromagnetic fields during the inflationary era. Such couplings give additional freedom to control the time-dependence of the electromagnetic coupling constant during inflation. This fact allows us to find conditions to avoid the strong coupling problems that affect many of the existing models of magnetogenesis. We do not need to rely on a particular inflationary set-up for developing our scenario, that might be applied to different realizations of inflation. On the other hand, specific requirements have to be imposed on the dynamics of the scalar derivatively coupled to fermions and electromagnetism, that we are able to satisfy in an explicit realization of our proposal.« less

Magnetic exchange coupling through superconductors : a trilayer study.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sa de Melo, C. A. R.; Materials Science Division

1997-09-08

The possibility of magnetic exchange coupling between two ferromagnets (F) separated by a superconductor (S) spacer is analyzed using the functional integral method. For this coupling to occur three prima facie conditions need to be satisfied. First, an indirect exchange coupling between the ferromagnets must exist when the superconductor is in its normal state. Second, superconductivity must not be destroyed due to the proximity to ferromagnetic boundaries. Third, roughness of the F/S interfaces must be small. Under these conditions, when the superconductor is cooled to below its critical temperature, the magnetic coupling changes. The appearance of the superconducting gap introducesmore » a new length scale (the coherence length of the superconductor) and modifies the temperature dependence of the indirect exchange coupling existent in the normal state. The magnetic coupling is oscillatory both above and below the critical temperature of the superconductor, as well as strongly temperature-dependent. However, at low temperatures the indirect exchange coupling decay length is controlled by the coherence length of the superconductor, while at temperatures close to and above the critical temperature of the superconductor the magnetic coupling decay length is controlled by the thermal length.« less

Effect of the strong coupling on the exchange bias field in IrMn/Py/Ru/Co spin valves

NASA Astrophysics Data System (ADS)

Tarazona, H. S.; Alayo, W.; Landauro, C. V.; Quispe-Marcatoma, J.

2018-01-01

The IrMn/Py/Ru/Co (Py = Ni81Fe19) spin valves have been produced by sputtering deposition and analyzed by magnetization measurements and a theoretical modelling of their exchange interactions, based on the macro-spin model. The Ru thickness was grown between 6 and 22 Å, which is small enough to promote strong indirect coupling between Py and Co. Results of measurements showed a large and gradual change in the shape of hysteresis loops when the Ru thickness was varied. The theoretical analysis, using numerical calculations based on the gradient conjugate method, provides the exchange coupling constants (bilinear and biquadratic), the exchange anisotropy fields and the magnetic anisotropy fields (uniaxial and rotatable). The exchange bias fields of spin valves were compared to that of a IrMn/Py bilayer. We found that the difference between these fields oscillates with Ru thickness in the same manner as the bilinear coupling constants.

SmB6 electron-phonon coupling constant from time- and angle-resolved photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Sterzi, A.; Crepaldi, A.; Cilento, F.; Manzoni, G.; Frantzeskakis, E.; Zacchigna, M.; van Heumen, E.; Huang, Y. K.; Golden, M. S.; Parmigiani, F.

2016-08-01

SmB6 is a mixed valence Kondo system resulting from the hybridization between localized f electrons and delocalized d electrons. We have investigated its out-of-equilibrium electron dynamics by means of time- and angle-resolved photoelectron spectroscopy. The transient electronic population above the Fermi level can be described by a time-dependent Fermi-Dirac distribution. By solving a two-temperature model that well reproduces the relaxation dynamics of the effective electronic temperature, we estimate the electron-phonon coupling constant λ to range from 0.13 ±0.03 to 0.04 ±0.01 . These extremes are obtained assuming a coupling of the electrons with either a phonon mode at 10 or 19 meV. A realistic value of the average phonon energy will give an actual value of λ within this range. Our results provide an experimental report on the material electron-phonon coupling, contributing to both the electronic transport and the macroscopic thermodynamic properties of SmB6.

Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling

NASA Astrophysics Data System (ADS)

Schwarze, C.; Gupta, A.; Hickel, T.; Darvishi Kamachali, R.

2017-05-01

We investigate the evolution of large number of δ' coherent precipitates from a supersaturated Al-8 at.% Li alloy using large-scale phase-field simulations. A chemomechanical cross-coupling between mechanical relaxation and diffusion is taken into account by considering the dependence of elastic constants of the matrix phase onto the local concentration of solute atoms. The elastic constants as a function of solute concentration have been obtained using density functional theory calculations. As a result of the coupling, inverse ripening has been observed where the smaller precipitates grow at the expense of the larger ones. This is due to size-dependent concentration gradients existing around the precipitates. At the same time, precipitates rearrange themselves as a consequence of minimization of the total elastic energy of the system. It is found that the anisotropy of the chemomechanical coupling leads to the formation of new patterns of elasticity in the matrix thereby resulting in new alignments of the precipitates.

PSYCHE CPMG-HSQMBC: An NMR Spectroscopic Method for Precise and Simple Measurement of Long-Range Heteronuclear Coupling Constants.

PubMed

Timári, István; Szilágyi, László; Kövér, Katalin E

2015-09-28

Among the NMR spectroscopic parameters, long-range heteronuclear coupling constants convey invaluable information on torsion angles relevant to glycosidic linkages of carbohydrates. A broadband homonuclear decoupled PSYCHE CPMG-HSQMBC method for the precise and direct measurement of multiple-bond heteronuclear couplings is presented. The PSYCHE scheme built into the pulse sequence efficiently eliminates unwanted proton-proton splittings from the heteronuclear multiplets so that the desired heteronuclear couplings can be determined simply by measuring frequency differences between peak maxima of pure antiphase doublets. Moreover, PSYCHE CPMG-HSQMBC can provide significant improvement in sensitivity as compared to an earlier Zangger-Sterk-based method. Applications of the proposed pulse sequence are demonstrated for the extraction of (n)J((1)H,(77)Se) and (n)J((1)H,(13)C) values, respectively, in carbohydrates; further extensions can be envisioned in any J-based structural and conformational studies. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Critical coupling using the hexagonal boron nitride crystals in the mid-infrared range

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Jipeng; Wang, Hengliang; Wen, Shuangchun

2016-05-28

We theoretically demonstrate the perfect absorption phenomena in the hexagonal boron nitride (hBN) crystals in the mid-infrared wavelength ranges by means of critical coupling with a one-dimensional photonic crystal spaced by the air. Different from the polymer absorbing layer composed by a metal-dielectric composite film, the hyperbolic dispersion characteristics of hBN can meet the condition of critical coupling and achieve the total absorption in the mid-infrared wavelength ranges. However, the critical coupling phenomenon can only appear in the hBN crystals with the type II dispersion. Moreover, we discuss the influence of the thickness of hBN, the incident angle, and themore » thickness and permittivity of the space dielectric on the total absorption. Ultimately, the conditions for absorption enhancement and the optimization methods of perfect absorption are proposed, and the design rules for a totally absorbing system under the different conditions are achieved.« less

Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.

PubMed

Dracínský, Martin; Kaminský, Jakub; Bour, Petr

2009-03-07

Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.

Simulated glass-forming polymer melts: dynamic scattering functions, chain length effects, and mode-coupling theory analysis.

PubMed

Frey, S; Weysser, F; Meyer, H; Farago, J; Fuchs, M; Baschnagel, J

2015-02-01

We present molecular-dynamics simulations for a fully flexible model of polymer melts with different chain length N ranging from short oligomers (N = 4) to values near the entanglement length (N = 64). For these systems we explore the structural relaxation of the supercooled melt near the critical temperature T c of mode-coupling theory (MCT). Coherent and incoherent scattering functions are analyzed in terms of the idealized MCT. For temperatures T > T c we provide evidence for the space-time factorization property of the β relaxation and for the time-temperature superposition principle (TTSP) of the α relaxation, and we also discuss deviations from these predictions for T ≈ T c. For T larger than the smallest temperature where the TTSP holds we perform a quantitative analysis of the dynamics with the asymptotic MCT predictions for the late β regime. Within MCT a key quantity, in addition to T c, is the exponent parameter λ. For the fully flexible polymer models studied we find that λ is independent of N and has a value (λ = 0.735 ) typical of simple glass-forming liquids. On the other hand, the critical temperature increases with chain length toward an asymptotic value T c (∞) . This increase can be described by T c (∞) - T c(N) ∼ 1/N and may be interpreted in terms of the N dependence of the monomer density ρ, if we assume that the MCT glass transition is ruled by a soft-sphere-like constant coupling parameter Γ c = ρ c T c (-1/4), where ρ c is the monomer density at T c. In addition, we also estimate T c from a Hansen-Verlet-like criterion and MCT calculations based on structural input from the simulation. For our polymer model both the Hansen-Verlet criterion and the MCT calculations suggest T c to decrease with increasing chain length, in contrast to the direct analysis of the simulation data.

NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Demissie, Taye B.

2015-12-31

This presentation demonstrates the relativistic effects on the spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants and shielding spans of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules. The results are obtained from calculations performed using density functional theory (non-relativistic and four-component relativistic) and coupled-cluster calculations. The spin-rotation constants are compared with available experimental values. In most of the molecules studied, relativistic effects make an order of magnitude difference on the NMR absolute shielding constants.

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

NASA Astrophysics Data System (ADS)

Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

2015-12-01

It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

Running coupling constant from lattice studies of gluon and ghost propagators

NASA Astrophysics Data System (ADS)

Cucchieri, A.; Mendes, T.

2004-12-01

We present a numerical study of the running coupling constant in four-dimensional pure-SU(2) lattice gauge theory. The running coupling is evaluated by fitting data for the gluon and ghost propagators in minimal Landau gauge. Following Refs. [1, 2], the fitting formulae are obtained by a simultaneous integration of the β function and of a function coinciding with the anomalous dimension of the propagator in the momentum subtraction scheme. We consider these formulae at three and four loops. The fitting method works well, especially for the ghost case, for which statistical error and hyper-cubic effects are very small. Our present result for ΛMS is 200-40+60 MeV, where the error is purely systematic. We are currently extending this analysis to five loops in order to reduce this systematic error.

Pressure-induced increase of exciton-LO-phonon coupling in a ZnCdSe/ZnSe quantum well

NASA Astrophysics Data System (ADS)

Guo, Z. Z.; Liang, X. X.; Ban, S. L.

2003-07-01

The possibility of pressure-induced increase of exciton-LO-phonon coupling in ZnCdSe/ZnSe quantum wells is studied. The ground state binding energies of the heavy hole excitons are calculated using a variational method with consideration of the electron-phonon interaction and the pressure dependence of the parameters. The results show that for quantum wells with intermediate well width, the exciton binding energy and the LO-phonon energy may coincide in the course of pressure increasing, resulting in the increase of exciton-LO-phonon coupling. It is also found that among the pressure-dependent parameters, the influence of the lattice constant is the most important one. The changes of both the effective masses and the dielectric constants have obvious effects on the exciton binding energy, but their influences are counterbalanced.

Critical Thinking: The Importance of Teaching.

ERIC Educational Resources Information Center

Strickland, Glen

Modern society is full of examples of people's inability to employ techniques of critical thinking in everyday situations. Learning to think critically is important because within this complex society, individuals are constantly placed into situations where difficult choices must be made. An ability to analyze critically available alternatives…

Spontaneous mode switching in coupled oscillators competing for constant amounts of resources

NASA Astrophysics Data System (ADS)

Hirata, Yoshito; Aono, Masashi; Hara, Masahiko; Aihara, Kazuyuki

2010-03-01

We propose a widely applicable scheme of coupling that models competitions among dynamical systems for fixed amounts of resources. Two oscillators coupled in this way synchronize in antiphase. Three oscillators coupled circularly show a number of oscillation modes such as rotation and partially in-phase synchronization. Intriguingly, simple oscillators in the model also produce complex behavior such as spontaneous switching among different modes. The dynamics reproduces well the spatiotemporal oscillatory behavior of a true slime mold Physarum, which is capable of computational optimization.

New type of quantum criticality in the pyrochlore iridates

DOE PAGES

Savary, Lucile; Moon, Eun -Gook; Balents, Leon

2014-11-13

Magnetic fluctuations and electrons couple in intriguing ways in the vicinity of zero-temperature phase transitions—quantum critical points—in conducting materials. Quantum criticality is implicated in non-Fermi liquid behavior of diverse materials and in the formation of unconventional superconductors. Here, we uncover an entirely new type of quantum critical point describing the onset of antiferromagnetism in a nodal semimetal engendered by the combination of strong spin-orbit coupling and electron correlations, and which is predicted to occur in the iridium oxide pyrochlores. We formulate and solve a field theory for this quantum critical point by renormalization group techniques and show that electrons andmore » antiferromagnetic fluctuations are strongly coupled and that both these excitations are modified in an essential way. This quantum critical point has many novel features, including strong emergent spatial anisotropy, a vital role for Coulomb interactions, and highly unconventional critical exponents. Our theory motivates and informs experiments on pyrochlore iridates and constitutes a singular realistic example of a nontrivial quantum critical point with gapless fermions in three dimensions.« less

Critical gravity in four dimensions.

PubMed

Lü, H; Pope, C N

2011-05-06

We study four-dimensional gravity theories that are rendered renormalizable by the inclusion of curvature-squared terms to the usual Einstein action with a cosmological constant. By choosing the parameters appropriately, the massive scalar mode can be eliminated and the massive spin-2 mode can become massless. This "critical" theory may be viewed as a four-dimensional analogue of chiral topologically massive gravity, or of critical "new massive gravity" with a cosmological constant, in three dimensions. We find that the on-shell energy for the remaining massless gravitons vanishes. There are also logarithmic spin-2 modes, which have positive energy. The mass and entropy of standard Schwarzschild-type black holes vanish. The critical theory might provide a consistent toy model for quantum gravity in four dimensions.

Static solutions in Einstein-Chern-Simons gravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crisóstomo, J.; Gomez, F.; Mella, P.

In this paper we study static solutions with more general symmetries than the spherical symmetry of the five-dimensional Einstein-Chern-Simons gravity. In this context, we study the coupling of the extra bosonic field h{sup a} with ordinary matter which is quantified by the introduction of an energy-momentum tensor field associated with h{sup a}. It is found that exist (i) a negative tangential pressure zone around low-mass distributions (μ < μ{sub 1}) when the coupling constant α is greater than zero; (ii) a maximum in the tangential pressure, which can be observed in the outer region of a field distribution that satisfiesmore » μ < μ{sub 2}; (iii) solutions that behave like those obtained from models with negative cosmological constant. In such a situation, the field h{sup a} plays the role of a cosmological constant.« less

A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer

NASA Astrophysics Data System (ADS)

Jerabek, Paul; Smits, Odile; Pahl, Elke; Schwerdtfeger, Peter

2018-01-01

An accurate potential energy curve has been derived for the xenon dimer using state-of-the-art relativistic coupled-cluster theory up to quadruple excitations accounting for both basis set superposition and incompleteness errors. The data obtained is fitted to a computationally efficient extended Lennard-Jones potential form and to a modified Tang-Toennies potential function treating the short- and long-range part separately. The vibrational spectrum of Xe2 obtained from a numerical solution of the rovibrational Schrödinger equation and subsequently derived spectroscopic constants are in excellent agreement with experimental values. We further present solid-state calculations for xenon using a static many-body expansion up to fourth-order in the xenon interaction potential including dynamic effects within the Einstein approximation. Again we find very good agreement with the experimental (face-centred cubic) lattice constant and cohesive energy.

Determination of the strong coupling constant from jet rates in deep inelastic scattering

NASA Astrophysics Data System (ADS)

Ahmed, T.; Aid, S.; Andreev, V.; Andrieu, B.; Appuhn, R.-D.; Arpagaus, M.; Babaev, A.; Baehr, J.; Bán, J.; Baranov, P.; Barrelet, E.; Bartel, W.; Barth, M.; Bassler, U.; Beck, H. P.; Behrend, H.-J.; Belousov, A.; Berger, Ch.; Bergstein, H.; Bernardi, G.; Bernet, R.; Bertrand-Coremans, G.; Besançon, M.; Beyer, R.; Biddulph, P.; Bizot, J. C.; Blobel, V.; Borras, K.; Botterweck, F.; Boudry, V.; Braemer, A.; Brasse, F.; Braunschweig, W.; Brisson, V.; Bruncko, D.; Brune, C.; Buchholz, R.; Büngener, L.; Bürger, J.; Büsser, F. W.; Buniatian, A.; Burke, S.; Buschhorn, G.; Campbell, A. J.; Carli, T.; Charles, F.; Clarke, D.; Clegg, A. B.; Clerbaux, B.; Colombo, M.; Contreras, J. G.; Cormack, C.; Coughlan, J. A.; Courau, A.; Coutures, Ch.; Cozzika, G.; Criegee, L.; Cussans, D. G.; Cvach, J.; Dagoret, S.; Dainton, J. B.; Danilov, M.; Dau, W. D.; Daum, K.; David, M.; Deffur, E.; Delcourt, B.; Del Buono, L.; De Roeck, A.; De Wolf, E. A.; Di Nezza, P.; Dollfus, C.; Dowell, J. D.; Dreis, H. B.; Droutskoi, A.; Duboc, J.; Düllmann, D.; Dünger, O.; Duhm, H.; Ebert, J.; Ebert, T. R.; Eckerlin, G.; Efremenko, V.; Egli, S.; Ehrlichmann, H.; Eichenberger, S.; Eichler, R.; Eisele, F.; Eisenhandler, E.; Ellison, R. J.; Elsen, E.; Erdmann, M.; Erdmann, W.; Evrard, E.; Favart, L.; Fedotov, A.; Feeken, D.; Felst, R.; Feltesse, J.; Ferencei, J.; Ferrarotto, F.; Flamm, K.; Fleischer, M.; Flieser, M.; Flügge, G.; Fomenko, A.; Fominykh, B.; Forbush, M.; Formánek, J.; Foster, J. M.; Franke, G.; Fretwurst, E.; Gabathuler, E.; Gabathuler, K.; Gamerdinger, K.; Garvey, J.; Gayler, J.; Gebauer, M.; Gellrich, A.; Genzel, H.; Gerhards, R.; Goerlach, U.; Goerlich, L.; Gogitidze, N.; Goldberg, M.; Goldner, D.; Gonzalez-Pineiro, B.; Gorelov, I.; Goritchev, P.; Grab, C.; Grässler, H.; Grässler, R.; Greenshaw, T.; Grindhammer, G.; Gruber, A.; Gruber, C.; Haack, J.; Haidt, D.; Hajduk, L.; Hamon, O.; Hampel, M.; Hanlon, E. M.; Hapke, M.; Haynes, W. J.; Heatherington, J.; Heinzelmann, G.; Henderson, R. C. W.; Henschel, H.; Herma, R.; Herynek, I.; Hess, M. F.; Hildesheim, W.; Hill, P.; Hill, K. H.; Hilton, C. D.; Hladký, J.; Hoeger, K. C.; Höppner, M.; Horisberger, R.; Huet, Ph.; Hufnagel, H.; Ibbotson, M.; Itterbeck, H.; Jabiol, M.-A.; Jacholkowska, A.; Jacobsson, C.; Jaffre, M.; Janoth, J.; Jansen, T.; Jönsson, L.; Johannsen, K.; Johnson, D. P.; Johnson, L.; Jung, H.; Kalmus, P. I. P.; Kant, D.; Kaschowitz, R.; Kasselmann, P.; Kathage, U.; Kaufmann, H. H.; Kazarian, S.; Kenyon, I. R.; Kermiche, S.; Keuler, C.; Kiesling, C.; Klein, M.; Kleinwort, C.; Knies, G.; Ko, W.; Köhler, T.; Köhne, J. H.; Kolanoski, H.; Kole, F.; Kolya, S. D.; Korbel, V.; Korn, M.; Kostka, P.; Kotelnikov, S. K.; Krämerkämper, T.; Krasny, M. W.; Krehbiel, H.; Krücker, D.; Krüger, U.; Krüner-Marquis, U.; Kubenka, J. P.; Küster, H.; Kuhlen, M.; Kurča, T.; Kurzhöfer, J.; Kuznik, B.; Lacour, D.; Lamarche, F.; Lander, R.; Landon, M. P. J.; Lange, W.; Lanius, P.; Laporte, J.-F.; Lebedev, A.; Leverenz, C.; Levonian, S.; Ley, Ch.; Lindner, A.; Lindström, G.; Linsel, F.; Lipinski, J.; List, B.; Loch, P.; Lohmander, H.; Lopez, G. C.; Lubimov, V.; Lüke, D.; Magnussen, N.; Malinovski, E.; Mani, S.; Maraček, R.; Marage, P.; Marks, J.; Marshall, R.; Martens, J.; Martin, R.; Martyn, H.-U.; Martyniak, J.; Masson, S.; Mavroidis, T.; Maxfield, S. J.; McMahon, S. J.; Mehta, A.; Meier, K.; Mercer, D.; Merz, T.; Meyer, C. A.; Meyer, H.; Meyer, J.; Mikocki, S.; Milstead, D.; Moreau, F.; Morris, J. V.; Müller, G.; Müller, K.; Murín, P.; Nagovizin, V.; Nahnhauer, R.; Naroska, B.; Naumann, Th.; Newman, P. R.; Newton, D.; Neyret, D.; Nguyen, H. K.; Niebergall, F.; Niebuhr, C.; Nisius, R.; Nowak, G.; Noyes, G. W.; Nyberg-Werther, M.; Oakden, M.; Oberlack, H.; Obrock, U.; Olsson, J. E.; Panaro, E.; Panitch, A.; Pascaud, C.; Patel, G. D.; Peppel, E.; Perez, E.; Phillips, J. P.; Pichler, Ch.; Pitzl, D.; Pope, G.; Prell, S.; Prosi, R.; Rädel, G.; Raupach, F.; Reimer, P.; Reinshagen, S.; Ribarics, P.; Rick, H.; Riech, V.; Riedlberger, J.; Riess, S.; Rietz, M.; Robertson, S. M.; Robmann, P.; Roloff, H. E.; Roosen, R.; Rosenbauer, K.; Rostovtsev, A.; Rouse, F.; Royon, C.; Rüter, K.; Rusakov, S.; Rybicki, K.; Rylko, R.; Sahlmann, N.; Sanchez, E.; Sankey, D. P. C.; Savitsky, M.; Schacht, P.; Schiek, S.; Schleper, P.; von Schlippe, W.; Schmidt, C.; Schmidt, D.; Schmidt, G.; Schöning, A.; Schröder, V.; Schuhmann, E.; Schwab, B.; Schwind, A.; Seehausen, U.; Sefkow, F.; Seidel, M.; Sell, R.; Semenov, A.; Shekelyan, V.; Sheviakov, I.; Shooshtari, H.; Shtarkov, L. N.; Siegmon, G.; Siewert, U.; Sirois, Y.; Skillicorn, I. O.; Smirnov, P.; Smith, J. R.; Soloviev, Y.; Spitzer, H.; Starosta, R.; Steenbock, M.; Steffen, P.; Steinberg, R.; Stella, B.; Stephens, K.; Stier, J.; Stiewe, J.; Stösslein, U.; Strachota, J.; Straumann, U.; Struczinski, W.; Sutton, J. P.; Tapprogge, S.; Taylor, R. E.; Tchernyshov, V.; Thiebaux, C.; Thompson, G.; Truöl, P.; Turnau, J.; Tutas, J.; Uelkes, P.; Usik, A.; Valkár, S.; Valkárová, A.; Vallée, C.; Van Esch, P.; Van Mechelen, P.; Vartapetian, A.; Vazdik, Y.; Vecko, M.; Verrecchia, P.; Villet, G.; Wacker, K.; Wagener, A.; Wagener, M.; Walker, I. W.; Walther, A.; Weber, G.; Weber, M.; Wegener, D.; Wegner, A.; Wellisch, H. P.; West, L. R.; Willard, S.; Winde, M.; Winter, G.-G.; Wright, A. E.; Wünsch, E.; Wulff, N.; Yiou, T. P.; Žáček, J.; Zarbock, D.; Zhang, Z.; Zhokin, A.; Zimmer, M.; Zimmermann, W.; Zomer, F.; Zuber, K.; H1 Collaboration

1995-02-01

Jet rates in deep inelastic electron proton scattering are studied with the H1 detector at HERA for momentum transfers squared between 10 and 4000 GeV 2. It is shown that they can be quantitatively described by perturbative QCD in next to leading order making use of the parton densities of the proton and with the strong coupling constant αs as a free parameter. The measured value, αs( MZ2) = 0.123 ± 0.018, is in agreement both with determinations from e+e- annihilation at LEP using the same observable and with the world average.

Flap-Lag-Torsion Stability in Forward Flight

NASA Technical Reports Server (NTRS)

Panda, B.; Chopra, I.

1985-01-01

An aeroelastic stability of three-degree flap-lag-torsion blade in forward flight is examined. Quasisteady aerodynamics with a dynamic inflow model is used. The nonlinear time dependent periodic blade response is calculated using an iterative procedure based on Floquet theory. The periodic perturbation equations are solved for stability using Floquet transition matrix theory as well as constant coefficient approximation in the fixed reference frame. Results are presented for both stiff-inplane and soft-inplane blade configurations. The effects of several parameters on blade stability are examined, including structural coupling, pitch-flap and pitch-lag coupling, torsion stiffness, steady inflow distribution, dynamic inflow, blade response solution and constant coefficient approximation.

Ion Yields in the Coupled Chemical and Physical Dynamics Model of Matrix-Assisted Laser Desorption/Ionization

NASA Astrophysics Data System (ADS)

Knochenmuss, Richard

2015-08-01

The Coupled Chemical and Physical Dynamics (CPCD) model of matrix assisted laser desorption ionization has been restricted to relative rather than absolute yield comparisons because the rate constant for one step in the model was not accurately known. Recent measurements are used to constrain this constant, leading to good agreement with experimental yield versus fluence data for 2,5-dihydroxybenzoic acid. Parameters for alpha-cyano-4-hydroxycinnamic acid are also estimated, including contributions from a possible triplet state. The results are compared with the polar fluid model, the CPCD is found to give better agreement with the data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szankowski, Piotr; Trippenbach, Marek; Infeld, Eryk

We introduce a class of solitonlike entities in spinor three-component Bose-Einstein condensates. These entities generalize well-known solitons. For special values of coupling constants, the system considered is completely integrable and supports N soliton solutions. The one-soliton solutions can be generalized to systems with different values of coupling constants. However, they no longer interact elastically. When two so-generalized solitons collide, a spin component oscillation is observed in both emerging entities. We propose to call these newfound entities oscillatons. They propagate without dispersion and retain their character after collisions. We derive an exact mathematical model for oscillatons and show that the well-knownmore » one-soliton solutions are a particular case.« less

Phase transition in nonuniform Josephson arrays: Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Lozovik, Yu. E.; Pomirchy, L. M.

1994-01-01

Disordered 2D system with Josephson interactions is considered. Disordered XY-model describes the granular films, Josephson arrays etc. Two types of disorder are analyzed: (1) randomly diluted system: Josephson coupling constants J ij are equal to J with probability p or zero (bond percolation problem); (2) coupling constants J ij are positive and distributed randomly and uniformly in some interval either including the vicinity of zero or apart from it. These systems are simulated by Monte Carlo method. Behaviour of potential energy, specific heat, phase correlation function and helicity modulus are analyzed. The phase diagram of the diluted system in T c-p plane is obtained.

Local vibrational modes of the water dimer - Comparison of theory and experiment

NASA Astrophysics Data System (ADS)

Kalescky, R.; Zou, W.; Kraka, E.; Cremer, D.

2012-12-01

Local and normal vibrational modes of the water dimer are calculated at the CCSD(T)/CBS level of theory. The local H-bond stretching frequency is 528 cm-1 compared to a normal mode stretching frequency of just 143 cm-1. The adiabatic connection scheme between local and normal vibrational modes reveals that the lowering is due to mass coupling, a change in the anharmonicity, and coupling with the local HOH bending modes. The local mode stretching force constant is related to the strength of the H-bond whereas the normal mode stretching force constant and frequency lead to an erroneous underestimation of the H-bond strength.

Magnetization of the Ising model on the Sierpinski pastry-shell

NASA Astrophysics Data System (ADS)

Chame, Anna; Branco, N. S.

1992-02-01

Using a real-space renormalization group approach, we calculate the approximate magnetization in the Ising model on the Sierpinski Pastry-shell. We consider, as an approximation, only two regions of the fractal: the internal surfaces, or walls (sites on the border of eliminated areas), with coupling constants JS, and the bulk (all other sites), with coupling constants Jv. We obtain the mean magnetization of the two regions as a function of temperature, for different values of α= JS/ JV and different geometric parameters b and l. Curves present a step-like behavior for some values of b and l, as well as different universality classes for the bulk transition.

Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme

NASA Astrophysics Data System (ADS)

Zou, Wenli; Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

2012-08-01

Information on the electronic structure of a molecule and its chemical bonds is encoded in the molecular normal vibrational modes. However, normal vibrational modes result from a coupling of local vibrational modes, which means that only the latter can provide detailed insight into bonding and other structural features. In this work, it is proven that the adiabatic internal coordinate vibrational modes of Konkoli and Cremer [Int. J. Quantum Chem. 67, 29 (1998)], 10.1002/(SICI)1097-461X(1998)67:1<29::AID-QUA3>3.0.CO;2-0 represent a unique set of local modes that is directly related to the normal vibrational modes. The missing link between these two sets of modes are the compliance constants of Decius, which turn out to be the reciprocals of the local mode force constants of Konkoli and Cremer. Using the compliance constants matrix, the local mode frequencies of any molecule can be converted into its normal mode frequencies with the help of an adiabatic connection scheme that defines the coupling of the local modes in terms of coupling frequencies and reveals how avoided crossings between the local modes lead to changes in the character of the normal modes.

Constraints on parton distribution functions and extraction of the strong coupling constant from the inclusive jet cross section in pp collisions at $$\\sqrt{s} = 7$$ $$\\,\\text {TeV}$$

DOE PAGES

Khachatryan, Vardan

2015-06-26

The inclusive jet cross section for proton–proton collisions at a centre-of-mass energy of 7TeVwas measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0fb -1. The measurement covers a phase space up to 2TeV in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantummore » chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass M Z is determined to be α S(M Z)=0.1185±0.0019(exp) +0.0060 -0.0037(theo), which is in agreement with the world average.« less

Measurement of the inclusive 3-jet production differential cross section in proton–proton collisions at 7 TeV and determination of the strong coupling constant in the TeV range

DOE PAGES

Khachatryan, Vardan

2015-05-01

This article presents a measurement of the inclusive 3-jet production differential cross section at a proton–proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5fb –1 collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445–3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD atmore » next-to-leading order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to the strong coupling constant αS is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of α S(M Z) = 0.1171 ± 0.0013(exp) +0.0073 –0.0047(theo).« less

Laser flash photolysis and CIDNP studies of steric effects on coupling rate constants of imidazolidine nitroxide with carbon-centered radicals, methyl isobutyrate-2-yl and tert-butyl propionate-2-yl.

PubMed

Zubenko, Dmitry; Tsentalovich, Yuri; Lebedeva, Nataly; Kirilyuk, Igor; Roshchupkina, Galina; Zhurko, Irina; Reznikov, Vladimir; Marque, Sylvain R A; Bagryanskaya, Elena

2006-08-04

Time-resolved chemically induced dynamic nuclear polarization (TR-CIDNP) and laser flash photolysis (LFP) techniques have been used to measure rate constants for coupling between acrylate-type radicals and a series of newly synthesized stable imidazolidine N-oxyl radicals. The carbon-centered radicals under investigation were generated by photolysis of their corresponding ketone precursors RC(O)R (R = C(CH3)2-C(O)OCH3 and CH(CH3)-C(O)-OtBu) in the presence of stable nitroxides. The coupling rate constants kc for modeling studies of nitroxide-mediated polymerization (NMP) experiments were determined, and the influence of steric and electronic factors on kc values was addressed by using a Hammett linear free energy relationship. The systematic changes in kc due to the varied steric (Es,n) and electronic (sigmaL,n) characters of the substituents are well-described by the biparameter equation log(kc/M- 1s(-1)) = 3.52sigmaL,n + 0.47Es,n + 10.62. Hence, kc decreases with the increasing steric demand and increases with the increasing electron-withdrawing character of the substituents on the nitroxide.

Pressure distribution in a converging-diverging nozzle during two-phase choked flow of subcooled nitrogen

NASA Technical Reports Server (NTRS)

Simoneau, R. J.

1975-01-01

Choked flow rates and axial pressure distributions were measured for subcooled nitrogen in a converging-diverging nozzle with a constant area section in the throat region. Stagnation pressures ranged from slightly above saturation to twice the thermodynamic critical pressure. Stagnation temperatures ranged from 0.75 to 1.03 times the thermodynamic critical temperature. The choking plane is at the divergence end of the constant area throat section. At high stagnation pressures the fluid stays liquid well into the constant area throat region; at near saturation stagnation pressures it appears that vaporization occurs at or before the entrance to the constant area throat region. The throat-to-stagnation pressure ratio data exhibits an anomalous flat region, and this anomaly is related to the two-phase process. The fluid is metastably all liquid below the saturation pressure.

Critical soil conditions for oxygen stress to plant roots: Substituting the Feddes-function by a process-based model

NASA Astrophysics Data System (ADS)

Bartholomeus, Ruud P.; Witte, Jan-Philip M.; van Bodegom, Peter M.; van Dam, Jos C.; Aerts, Rien

2008-10-01

SummaryEffects of insufficient soil aeration on the functioning of plants form an important field of research. A well-known and frequently used utility to express oxygen stress experienced by plants is the Feddes-function. This function reduces root water uptake linearly between two constant pressure heads, representing threshold values for minimum and maximum oxygen deficiency. However, the correctness of this expression has never been evaluated and constant critical values for oxygen stress are likely to be inappropriate. On theoretical grounds it is expected that oxygen stress depends on various abiotic and biotic factors. In this paper, we propose a fundamentally different approach to assess oxygen stress: we built a plant physiological and soil physical process-based model to calculate the minimum gas filled porosity of the soil ( ϕgas_min) at which oxygen stress occurs. First, we calculated the minimum oxygen concentration in the gas phase of the soil needed to sustain the roots through (micro-scale) diffusion with just enough oxygen to respire. Subsequently, ϕgas_min that corresponds to this minimum oxygen concentration was calculated from diffusion from the atmosphere through the soil (macro-scale). We analyzed the validity of constant critical values to represent oxygen stress in terms of ϕgas_min, based on model simulations in which we distinguished different soil types and in which we varied temperature, organic matter content, soil depth and plant characteristics. Furthermore, in order to compare our model results with the Feddes-function, we linked root oxygen stress to root water uptake (through the sink term variable F, which is the ratio of actual and potential uptake). The simulations showed that ϕgas_min is especially sensitive to soil temperature, plant characteristics (root dry weight and maintenance respiration coefficient) and soil depth but hardly to soil organic matter content. Moreover, ϕgas_min varied considerably between soil types and was larger in sandy soils than in clayey soils. We demonstrated that F of the Feddes-function indeed decreases approximately linearly, but that actual oxygen stress already starts at drier conditions than according to the Feddes-function. How much drier is depended on the factors indicated above. Thus, the Feddes-function might cause large errors in the prediction of transpiration reduction and growth reduction through oxygen stress. We made our method easily accessible to others by implementing it in SWAP, a user-friendly soil water model that is coupled to plant growth. Since constant values for ϕgas_min in plant and hydrological modeling appeared to be inappropriate, an integrated approach, including both physiological and physical processes, should be used instead. Therefore, we advocate using our method in all situations where oxygen stress could occur.

A Critical Analysis and Applied Intersectionality Framework with Intercultural Queer Couples.

PubMed

Chan, Christian D; Erby, Adrienne N

2018-01-01

Intercultural queer couples are growing at an extensive rate in the United States, exemplifying diversity across multiple dimensions (e.g., race, ethnicity, sexuality, affectional identity, gender identity) while experiencing multiple converging forms of oppression (e.g., racism, heterosexism, genderism). Given the dearth of conceptual and empirical literature that unifies both dimensions related to intercultural and queer, applied practices and research contend with a unilateral approach focusing exclusively on either intercultural or queer couples. Intersectionality theory has revolutionized critical scholarship to determine overlapping forms of oppression, decenter hegemonic structures of power relations and social contexts, and enact a social justice agenda. This article addresses the following aims: (1) an overview of the gaps eliciting unilateral approaches to intercultural queer couples; (2) an illustration of intersectionality's theoretical underpinnings as a critical approach; and (3) applications for insights in practices and research with intercultural queer couples.

3j Symbols: To Normalize or Not to Normalize?

ERIC Educational Resources Information Center

van Veenendaal, Michel

2011-01-01

The systematic use of alternative normalization constants for 3j symbols can lead to a more natural expression of quantities, such as vector products and spherical tensor operators. The redefined coupling constants directly equate tensor products to the inner and outer products without any additional square roots. The approach is extended to…

An experimental study of the thermodynamic properties of 1,1-difluoroethane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tamatsu, T.; Sato, T.; Sato, H.

1992-01-01

Experimental vapor pressures and P-[rho]-T data of an important alternative refrigerant, 1,1-difluoroethane (HFC-152a), have been measured by means of a constant-volume method coupled with expansion procedures. Sixty P-[rho]-T data were measured along eight isochores in a range of temperatures T from 330 to 440 K, at pressures P from 1.6 to 9.3 MPa, and at densities [rho] from 51 to 811 kg [times] m[sup [minus]3]. Forty-six vapor pressures were also measured at temperatures from 320K to the critical temperature. The uncertainties of the temperature and pressure measurements are within [plus minus]7 mK and [plus minus]2kPa, respectively, while the uncertainties ofmore » the density values is within [plus minus]1%. The purity of the sample used is 99.9 wt%. On the basis of the measurements along each isochore, five saturation points were determined and the critical pressure was determined by correlating the vapor-pressure measurements. The second and third viral coefficients for temperatures from 360 to 440 K have also been determined. 21 refs., 9 figs., 5 tabs.« less

Molecular beam electric resonance study of KCN, K 13CN and KC 15N

NASA Astrophysics Data System (ADS)

van Vaals, J. J.; Leo Meerts, W.; Dymanus, A.

1984-08-01

The microwave spectra of the isotopic species K 13CN and KC 15N have been investigated by molecular beam electric resonance spectroscopy, using the seeded beam technique. For both isotopic species about 20 rotational transitions originating in the ground vibrational state were observed in the frequency range 9-38 GHz. The observed transitions were fitted to an asymmetric rotor model to determine the three rotational, as well as the five quartic and three sextic centrifugal distortion constants. The hyperfine spectrum of KCN has been unravelled with the help of microwave-microwave double-resonance techniques. One hundred and forty hyperfine transitions in 11 rotational transitions have been assigned. The hyperfine structures of K 13CN and KC 15N were also studied. For all three isotopic species the quadrupole coupling constants and some spin-rotation coupling constants could be deduced. The rotational constants of the 13C and 15N isotopically substituted species of potassium cyanide, combined with those of the normal isotopic species (determined more accurately in this work), allowed an accurate and unambiguous evaluation of the structure, which was confirmed to be T shaped. Both the effective structure of the ground vibrational state and the substitution structure were evaluated. The results for the effective structural parameters are r CN = 1.169(3) Å, r KC = 2.716(9) Å, and r KN = 2.549(9) Å. The values obtained for the principal hyperfine coupling constant eQqz(N), the angle between the CN axis and zN, and the bond length rCN indicate that in gaseous potassium cyanide the CN group can be considered as an almost unperturbed CN - ion.

Third-order Douglas-Kroll Relativistic Coupled-Cluster Theory through Connected Single, Double, Triple, and Quadruple Substitutions: Applications to Diatomic and Triatomic Hydrides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hirata, So; Yanai, Takeshi; De Jong, Wibe A.

Coupled-cluster methods including through and up to the connected single, double, triple, and quadruple substitutions (CCSD, CCSDT, and CCSDTQ) have been automatically derived and implemented for sequential and parallel executions for use in conjunction with a one-component third-order Douglas-Kroll (DK3) approximation for relativistic corrections. A combination of the converging electron-correlation methods, the accurate relativistic reference wave functions, and the use of systematic basis sets tailored to the relativistic approximation has been shown to predict the experimental singlet-triplet separations within 0.02 eV (0.5 kcal/mol) for five triatomic hydrides (CH2, NH2+, SiH2, PH2+, and AsH2+), the experimental bond lengths within 0.002 angstroms,more » rotational constants within 0.02 cm-1, vibration-rotation constants within 0.01 cm-1, centrifugal distortion constants within 2 %, harmonic vibration frequencies within 9 cm-1 (0.4 %), anharmonic vibrational constants within 2 cm-1, and dissociation energies within 0.03 eV (0.8 kcal/mol) for twenty diatomic hydrides (BH, CH, NH, OH, FH, AlH, SiH, PH, SH, ClH, GaH, GeH, AsH, SeH, BrH, InH, SnH, SbH, TeH, and IH) containing main-group elements across the second through fifth periods of the periodic table. In these calculations, spin-orbit effects on dissociation energies, which were assumed to be additive, were estimated from the measured spin-orbit coupling constants of atoms and diatomic molecules, and an electronic energy in the complete-basis-set, complete-electron-correlation limit has been extrapolated by the formula which was in turn based on the exponential-Gaussian extrapolation formula of the basis set dependence.« less

The quantum-field renormalization group in the problem of a growing phase boundary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antonov, N.V.; Vasil`ev, A.N.

1995-09-01

Within the quantum-field renormalization-group approach we examine the stochastic equation discussed by S.I. Pavlik in describing a randomly growing phase boundary. We show that, in contrast to Pavlik`s assertion, the model is not multiplicatively renormalizable and that its consistent renormalization-group analysis requires introducing an infinite number of counterterms and the respective coupling constants ({open_quotes}charge{close_quotes}). An explicit calculation in the one-loop approximation shows that a two-dimensional surface of renormalization-group points exits in the infinite-dimensional charge space. If the surface contains an infrared stability region, the problem allows for scaling with the nonuniversal critical dimensionalities of the height of the phase boundarymore » and time, {delta}{sub h} and {delta}{sub t}, which satisfy the exact relationship 2 {delta}{sub h}= {delta}{sub t} + d, where d is the dimensionality of the phase boundary. 23 refs., 1 tab.« less

Monte Carlo simulation of magnetic properties of mixed spin (3/2, 1) ferromagnetic and ferrimagnetic disordered binary alloys with amorphous structure

NASA Astrophysics Data System (ADS)

Motlagh, H. Nakhaei; Rezaei, G.

2018-01-01

Monte Carlo simulation is used to study the magnetic properties of mixed spin (3/2, 1) disordered binary alloys on simple cubic, hexagonal and amorphous magnetic ultra-thin films with 18 × 18 × 2 atoms. To this end, at the first approximation, the exchange coupling interaction between the spins is considered as a constant value and at the second one, the Ruderman-Kittel-Kasuya-Yosida (RKKY) model is used. Effects of concentration, structure, exchange interaction, single ion-anisotropy and the film size on the magnetic properties of disordered ferromagnetic and ferrimagnetic binary alloys are investigated. Our results indicate that the spontaneous magnetization and critical temperatures of rare earth-3d transition binary alloys are affected by these parameters. It is also found that in the ferrimagnetic state, the compensation temperature (Tcom) and the magnetic rearrangement temperature (TR) appear for some concentrations.

Mean-field kinetic theory approach to evaporation of a binary liquid into vacuum

NASA Astrophysics Data System (ADS)

Frezzotti, A.; Gibelli, L.; Lockerby, D. A.; Sprittles, J. E.

2018-05-01

Evaporation of a binary liquid into near-vacuum conditions has been studied using numerical solutions of a system of two coupled Enskog-Vlasov equations. Liquid-vapor coexistence curves have been mapped out for different liquid compositions. The evaporation process has been investigated at a range of liquid temperatures sufficiently lower than the critical one for the vapor not to significantly deviate from the ideal behavior. It is found that the shape of the distribution functions of evaporating atoms is well approximated by an anisotropic Maxwellian distribution with different characteristic temperatures for velocity components normal and parallel to the liquid-vapor interface. The anisotropy reduces as the evaporation temperature decreases. Evaporation coefficients are computed based on the separation temperature and the maximum concentration of the less volatile component close to the liquid-vapor interface. This choice leads to values which are almost constant in the simulation conditions.

Dynamic Analysis of Geared Rotors by Finite Elements

NASA Technical Reports Server (NTRS)

Kahraman, A.; Ozguven, H. Nevzat; Houser, D. R.; Zakrajsek, J. J.

1992-01-01

A finite element model of a geared rotor system on flexible bearings has been developed. The model includes the rotary inertia of on shaft elements, the axial loading on shafts, flexibility and damping of bearings, material damping of shafts and the stiffness and the damping of gear mesh. The coupling between the torsional and transverse vibrations of gears were considered in the model. A constant mesh stiffness was assumed. The analysis procedure can be used for forced vibration analysis geared rotors by calculating the critical speeds and determining the response of any point on the shafts to mass unbalances, geometric eccentricities of gears, and displacement transmission error excitation at the mesh point. The dynamic mesh forces due to these excitations can also be calculated. The model has been applied to several systems for the demonstration of its accuracy and for studying the effect of bearing compliances on system dynamics.

Dark energy coupling with electromagnetism as seen from future low-medium redshift probes

NASA Astrophysics Data System (ADS)

Calabrese, E.; Martinelli, M.; Pandolfi, S.; Cardone, V. F.; Martins, C. J. A. P.; Spiro, S.; Vielzeuf, P. E.

2014-04-01

Beyond the standard cosmological model the late-time accelerated expansion of the Universe can be reproduced by the introduction of an additional dynamical scalar field. In this case, the field is expected to be naturally coupled to the rest of the theory's fields, unless a (still unknown) symmetry suppresses this coupling. Therefore, this would possibly lead to some observational consequences, such as space-time variations of nature's fundamental constants. In this paper we investigate the coupling between a dynamical dark energy model and the electromagnetic field, and the corresponding evolution of the fine structure constant (α) with respect to the standard local value α0. In particular, we derive joint constraints on two dynamical dark energy model parametrizations (the Chevallier-Polarski-Linder and early dark energy model) and on the coupling with electromagnetism ζ, forecasting future low-medium redshift observations. We combine supernovae and weak lensing measurements from the Euclid experiment with high-resolution spectroscopy measurements of fundamental couplings and the redshift drift from the European Extremely Large Telescope, highlighting the contribution of each probe. Moreover, we also consider the case where the field driving the α evolution is not the one responsible for cosmic acceleration and investigate how future observations can constrain this scenario.

Base units of the SI, fundamental constants and modern quantum physics.

PubMed

Bordé, Christian J

2005-09-15

Over the past 40 years, a number of discoveries in quantum physics have completely transformed our vision of fundamental metrology. This revolution starts with the frequency stabilization of lasers using saturation spectroscopy and the redefinition of the metre by fixing the velocity of light c. Today, the trend is to redefine all SI base units from fundamental constants and we discuss strategies to achieve this goal. We first consider a kinematical frame, in which fundamental constants with a dimension, such as the speed of light c, the Planck constant h, the Boltzmann constant k(B) or the electron mass m(e) can be used to connect and redefine base units. The various interaction forces of nature are then introduced in a dynamical frame, where they are completely characterized by dimensionless coupling constants such as the fine structure constant alpha or its gravitational analogue alpha(G). This point is discussed by rewriting the Maxwell and Dirac equations with new force fields and these coupling constants. We describe and stress the importance of various quantum effects leading to the advent of this new quantum metrology. In the second part of the paper, we present the status of the seven base units and the prospects of their possible redefinitions from fundamental constants in an experimental perspective. The two parts can be read independently and they point to these same conclusions concerning the redefinitions of base units. The concept of rest mass is directly related to the Compton frequency of a body, which is precisely what is measured by the watt balance. The conversion factor between mass and frequency is the Planck constant, which could therefore be fixed in a realistic and consistent new definition of the kilogram based on its Compton frequency. We discuss also how the Boltzmann constant could be better determined and fixed to replace the present definition of the kelvin.

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

NASA Astrophysics Data System (ADS)

Sanchez, Marina; Provasi, Patricio F.; Aucar, Gustavo A.; Sauer, Stephan P. A.

Locally dense basis sets (

Development and Testing of DAVID: A Close-in EMP Coupling Code for Arbitrarily Shaped Objects

DTIC Science & Technology

1975-11-07

5.OE-9 sec. (Ambient boundary condition, 0 = 0, Y - YAMAX ). 65 13 b. Approximate contours of constant Ex at T -5.8E-9 sec. (Ambient boundary...condition, 0 =0 Y -YMAX). 65 13 c. Appro<imate contours of constant Ex at T = 9.8E-9 sec. (Ambient boundary condition, 0 = 0 °, Y = YAMAX ). 66 13 d...Approximate contours of constant Ex at T 2.9E-8 sec. (Ambient boundary condition, 0% Y = YAMAX ). 66 - 14 a. Approximate contours of constant Ex at T = 9.8E-9

A parallel computing engine for a class of time critical processes.

PubMed

Nabhan, T M; Zomaya, A Y

1997-01-01

This paper focuses on the efficient parallel implementation of systems of numerically intensive nature over loosely coupled multiprocessor architectures. These analytical models are of significant importance to many real-time systems that have to meet severe time constants. A parallel computing engine (PCE) has been developed in this work for the efficient simplification and the near optimal scheduling of numerical models over the different cooperating processors of the parallel computer. First, the analytical system is efficiently coded in its general form. The model is then simplified by using any available information (e.g., constant parameters). A task graph representing the interconnections among the different components (or equations) is generated. The graph can then be compressed to control the computation/communication requirements. The task scheduler employs a graph-based iterative scheme, based on the simulated annealing algorithm, to map the vertices of the task graph onto a Multiple-Instruction-stream Multiple-Data-stream (MIMD) type of architecture. The algorithm uses a nonanalytical cost function that properly considers the computation capability of the processors, the network topology, the communication time, and congestion possibilities. Moreover, the proposed technique is simple, flexible, and computationally viable. The efficiency of the algorithm is demonstrated by two case studies with good results.

Inverse problem analysis for identification of reaction kinetics constants in microreactors for biodiesel synthesis

NASA Astrophysics Data System (ADS)

Pontes, P. C.; Naveira-Cotta, C. P.

2016-09-01

The theoretical analysis for the design of microreactors in biodiesel production is a complicated task due to the complex liquid-liquid flow and mass transfer processes, and the transesterification reaction that takes place within these microsystems. Thus, computational simulation is an important tool that aids in understanding the physical-chemical phenomenon and, consequently, in determining the suitable conditions that maximize the conversion of triglycerides during the biodiesel synthesis. A diffusive-convective-reactive coupled nonlinear mathematical model, that governs the mass transfer process during the transesterification reaction in parallel plates microreactors, under isothermal conditions, is here described. A hybrid numerical-analytical solution via the Generalized Integral Transform Technique (GITT) for this partial differential system is developed and the eigenfunction expansions convergence rates are extensively analyzed and illustrated. The heuristic method of Particle Swarm Optimization (PSO) is applied in the inverse analysis of the proposed direct problem, to estimate the reaction kinetics constants, which is a critical step in the design of such microsystems. The results present a good agreement with the limited experimental data in the literature, but indicate that the GITT methodology combined with the PSO approach provide a reliable computational algorithm for direct-inverse analysis in such reactive mass transfer problems.

Strain Coupling of a Nitrogen-Vacancy Center Spin to a Diamond Mechanical Oscillator

NASA Astrophysics Data System (ADS)

Teissier, J.; Barfuss, A.; Appel, P.; Neu, E.; Maletinsky, P.

2014-07-01

We report on single electronic spins coupled to the motion of mechanical resonators by a novel mechanism based on crystal strain. Our device consists of single-crystal diamond cantilevers with embedded nitrogen-vacancy center spins. Using optically detected electron spin resonance, we determine the unknown spin-strain coupling constants and demonstrate that our system resides well within the resolved sideband regime. We realize coupling strengths exceeding 10 MHz under mechanical driving and show that our system has the potential to reach strong coupling. Our novel hybrid system forms a resource for future experiments on spin-based cantilever cooling and coherent spin-oscillator coupling.

Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods

NASA Astrophysics Data System (ADS)

Kaupp, Martin; Arbuznikov, Alexei V.; Heßelmann, Andreas; Görling, Andreas

2010-05-01

The isotropic hyperfine coupling constants of the free N(S4) and P(S4) atoms have been evaluated with high-level post-Hartree-Fock and density-functional methods. The phosphorus hyperfine coupling presents a significant challenge to both types of methods. With large basis sets, MP2 and coupled-cluster singles and doubles calculations give much too small values for the phosphorus atom. Triple excitations are needed in coupled-cluster calculations to achieve reasonable agreement with experiment. None of the standard density functionals reproduce even the correct sign of this hyperfine coupling. Similarly, the computed hyperfine couplings depend crucially on the self-consistent treatment in exact-exchange density-functional theory within the optimized effective potential (OEP) method. Well-balanced auxiliary and orbital basis sets are needed for basis-expansion exact-exchange-only OEP approaches to come close to Hartree-Fock or numerical OEP data. Results from the localized Hartree-Fock and Krieger-Li-Iafrate approximations deviate notably from exact OEP data in spite of very similar total energies. Of the functionals tested, only full exact-exchange methods augmented by a correlation functional gave at least the correct sign of the P(S4) hyperfine coupling but with too low absolute values. The subtle interplay between the spin-polarization contributions of the different core shells has been analyzed, and the influence of even very small changes in the exchange-correlation potential could be identified.

Equilibration and hydrodynamics at strong and weak coupling

NASA Astrophysics Data System (ADS)

van der Schee, Wilke

2017-11-01

We give an updated overview of both weak and strong coupling methods to describe the approach to a plasma described by viscous hydrodynamics, a process now called hydrodynamisation. At weak coupling the very first moments after a heavy ion collision is described by the colour-glass condensate framework, but quickly thereafter the mean free path is long enough for kinetic theory to become applicable. Recent simulations indicate thermalization in a time t ∼ 40(η / s) 4 / 3 / T [L. Keegan, A. Kurkela, P. Romatschke, W. van der Schee, Y. Zhu, Weak and strong coupling equilibration in nonabelian gauge theories, JHEP 04 (2016) 031. arxiv:arXiv:1512.05347, doi:10.1007/JHEP04(2016)031], with T the temperature at that time and η / s the shear viscosity divided by the entropy density. At (infinitely) strong coupling it is possible to mimic heavy ion collisions by using holography, which leads to a dual description of colliding gravitational shock waves. The plasma formed hydrodynamises within a time of 0.41/T recent extension found corrections to this result for finite values of the coupling, when η / s is bigger than the canonical value of 1/4π, which leads to t ∼ (0.41 + 1.6 (η / s - 1 / 4 π)) / T [S. Grozdanov, W. van der Schee, Coupling constant corrections in holographic heavy ion collisions, arxiv:arXiv:1610.08976]. Future improvements include the inclusion of the effects of the running coupling constant in QCD.

Universal lineshapes at the crossover between weak and strong critical coupling in Fano-resonant coupled oscillators

NASA Astrophysics Data System (ADS)

Zanotto, Simone; Tredicucci, Alessandro

2016-04-01

In this article we discuss a model describing key features concerning the lineshapes and the coherent absorption conditions in Fano-resonant dissipative coupled oscillators. The model treats on the same footing the weak and strong coupling regimes, and includes the critical coupling concept, which is of great relevance in numerous applications; in addition, the role of asymmetry is thoroughly analyzed. Due to the wide generality of the model, which can be adapted to various frameworks like nanophotonics, plasmonics, and optomechanics, we envisage that the analytical formulas presented here will be crucial to effectively design devices and to interpret experimental results.

Bistability and displacement fluctuations in a quantum nanomechanical oscillator

NASA Astrophysics Data System (ADS)

Avriller, R.; Murr, B.; Pistolesi, F.

2018-04-01

Remarkable features have been predicted for the mechanical fluctuations at the bistability transition of a classical oscillator coupled capacitively to a quantum dot [Micchi et al., Phys. Rev. Lett. 115, 206802 (2015), 10.1103/PhysRevLett.115.206802]. These results have been obtained in the regime ℏ ω0≪kBT ≪ℏ Γ , where ω0, T , and Γ are the mechanical resonating frequency, the temperature, and the tunneling rate, respectively. A similar behavior could be expected in the quantum regime of ℏ Γ ≪kBT ≪ℏ ω0 . We thus calculate the energy- and displacement-fluctuation spectra and study their behavior as a function of the electromechanical coupling constant when the system enters the Frank-Condon regime. We find that in analogy with the classical case, the energy-fluctuation spectrum and the displacement spectrum widths show a maximum for values of the coupling constant at which a mechanical bistability is established.

Kramers turnover: From energy diffusion to spatial diffusion using metadynamics

PubMed Central

Tiwary, Pratyush; Berne, B. J.

2016-01-01

We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength using the recently proposed infrequent metadynamics approach [P. Tiwary and M. Parrinello, Phys. Rev. Lett. 111, 230602 (2013)]. We are interested in understanding how this approach for obtaining rate constants performs as the dynamics regime changes from energy diffusion to spatial diffusion. Reassuringly, we find that the approach works remarkably well for various coupling strengths in the strong coupling regime, and to some extent even in the weak coupling regime. PMID:27059558

Coupled-mode propagation in multicore fibers characterized by optical low-coherence reflectometry.

PubMed

Salathé, R P; Gilgen, H; Bodmer, G

1996-07-01

A fiber-optical low-coherence ref lectometer has been used to probe a multicore fiber locally at a wavelength of 1.3 microm. This technique allows one to determine the group index of refraction of the modes in the multicore fiber with high accuracy. Light propagation that is due to noncoherent coupling of energy from one fiber core to adjacent cores through cladding modes can be distinguished quantitatively from light propagating in coherently coupled modes. Intercore coupling constants in the range of 0.6-2 mm(-1) have been evaluated for the coupled modes.

Effect of Global Warming and Increased Freshwater Flux on Northern Hemispheric Cooling

NASA Astrophysics Data System (ADS)

Girihagama, L. N.; Nof, D.

2016-02-01

We wish to answer the, fairly complicated, question of whether global warming and an increased freshwater flux can cause Northern Hemispheric warming or cooling. Starting from the assumption that the ocean is the primary source of variability in the Northern hemispheric ocean-atmosphere coupled system, we employed a simple non-linear one-dimensional coupled ocean-atmosphere model. The simplicity of the model allows us to analytically predict the evolution of many dynamical variables of interest such as, the strength of the Atlantic Meridional overturning circulation (AMOC), temperatures of the ocean and atmosphere, mass transports, salinity, and ocean-atmosphere heat fluxes. The model results show that a reduced AMOC transport due to an increased freshwater flux causes cooling in both the atmosphere and ocean in the North Atlantic (NA) deep-water formation region. Cooling in both the ocean and atmosphere can cause reduction of the ocean-atmosphere temperature difference, which in turn reduces heat fluxes in both the ocean and atmosphere. For present day climate parameters, the calculated critical freshwater flux needed to arrest AMOC is 0.08 Sv. For a constant atmospheric zonal flow, there is minimal reduction in the AMOC strength, as well as minimal warming of the ocean and atmosphere. This model provides a conceptual framework for a dynamically sound response of the ocean and atmosphere to AMOC variability as a function of increased freshwater flux. The results are qualitatively consistent with numerous realistic coupled numerical models of varying complexity.

Planck 2015 results: XIV. Dark energy and modified gravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ade, P. A. R.; Aghanim, N.; Arnaud, M.

For this research, we study the implications of Planck data for models of dark energy (DE) and modified gravity (MG) beyond the standard cosmological constant scenario. We start with cases where the DE only directly affects the background evolution, considering Taylor expansions of the equation of state w(a), as well as principal component analysis and parameterizations related to the potential of a minimally coupled DE scalar field. When estimating the density of DE at early times, we significantly improve present constraints and find that it has to be below ~2% (at 95% confidence) of the critical density, even when forcedmore » to play a role for z < 50 only. We then move to general parameterizations of the DE or MG perturbations that encompass both effective field theories and the phenomenology of gravitational potentials in MG models. Lastly, we test a range of specific models, such as k-essence, f(R) theories, and coupled DE. In addition to the latest Planck data, for our main analyses, we use background constraints from baryonic acoustic oscillations, type-Ia supernovae, and local measurements of the Hubble constant. We further show the impact of measurements of the cosmological perturbations, such as redshift-space distortions and weak gravitational lensing. These additional probes are important tools for testing MG models and for breaking degeneracies that are still present in the combination of Planck and background data sets. All results that include only background parameterizations (expansion of the equation of state, early DE, general potentials in minimally-coupled scalar fields or principal component analysis) are in agreement with ΛCDM. Finally, when testing models that also change perturbations (even when the background is fixed to ΛCDM), some tensions appear in a few scenarios: the maximum one found is ~2σ for Planck TT+lowP when parameterizing observables related to the gravitational potentials with a chosen time dependence; the tension increases to, at most, 3σ when external data sets are included. It however disappears when including CMB lensing.« less

Planck 2015 results: XIV. Dark energy and modified gravity

DOE PAGES

Ade, P. A. R.; Aghanim, N.; Arnaud, M.; ...

2016-09-20

For this research, we study the implications of Planck data for models of dark energy (DE) and modified gravity (MG) beyond the standard cosmological constant scenario. We start with cases where the DE only directly affects the background evolution, considering Taylor expansions of the equation of state w(a), as well as principal component analysis and parameterizations related to the potential of a minimally coupled DE scalar field. When estimating the density of DE at early times, we significantly improve present constraints and find that it has to be below ~2% (at 95% confidence) of the critical density, even when forcedmore » to play a role for z < 50 only. We then move to general parameterizations of the DE or MG perturbations that encompass both effective field theories and the phenomenology of gravitational potentials in MG models. Lastly, we test a range of specific models, such as k-essence, f(R) theories, and coupled DE. In addition to the latest Planck data, for our main analyses, we use background constraints from baryonic acoustic oscillations, type-Ia supernovae, and local measurements of the Hubble constant. We further show the impact of measurements of the cosmological perturbations, such as redshift-space distortions and weak gravitational lensing. These additional probes are important tools for testing MG models and for breaking degeneracies that are still present in the combination of Planck and background data sets. All results that include only background parameterizations (expansion of the equation of state, early DE, general potentials in minimally-coupled scalar fields or principal component analysis) are in agreement with ΛCDM. Finally, when testing models that also change perturbations (even when the background is fixed to ΛCDM), some tensions appear in a few scenarios: the maximum one found is ~2σ for Planck TT+lowP when parameterizing observables related to the gravitational potentials with a chosen time dependence; the tension increases to, at most, 3σ when external data sets are included. It however disappears when including CMB lensing.« less

The physics of sub-critical lattices in accelerator driven hybrid systems: The MUSE experiments in the MASURCA facility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chauvin, J. P.; Lebrat, J. F.; Soule, R.

Since 1991, the CEA has studied the physics of hybrid systems, involving a sub-critical reactor coupled with an accelerator. These studies have provided information on the potential of hybrid systems to transmute actinides and, long lived fission products. The potential of such a system remains to be proven, specifically in terms of the physical understanding of the different phenomena involved and their modelling, as well as in terms of experimental validation of coupled systems, sub-critical environment/accelerator. This validation must be achieved through mock-up studies of the sub-critical environments coupled to a source of external neutrons. The MUSE-4 mock-up experiment ismore » planed at the MASURCA facility and will use an accelerator coupled to a tritium target. The great step between the generator used in the past and the accelerator will allow to increase the knowledge in hybrid physic and to decrease the experimental biases and the measurement uncertainties.« less

Role of fluctuations in random compressible systems at marginal dimensionality

NASA Astrophysics Data System (ADS)

Meissner, G.; Sasvári, L.; Tadić, B.

1986-07-01

In a unified treatment we have studied the role of fluctuations in uniaxial random systems at marginal dimensionality d*=4 with the n=1 component order parameter being coupled to elastic degrees of freedom. Depending on the ratio of the nonuniversal parameters of quenched disorder Δ0 and of elastic fluctuations v~0, a first- or second-order phase transition is found to occur, separated by a tricritical point. A complete account of critical properties and of macroscopic as well as of microscopic elastic stability is given for temperatures T>Tc. Universal singularities of thermodynamic functions are determined for t=(T-Tc)/Tc-->0 including the tricritical point: for v~0/Δ0>-2, they are the same as in a rigid random system; for v~0/Δ0=-2, they are different due to lattice compressibility being related, however, to the former by Fisher renormalization. Fluctuation corrections in one-loop approximation have been evaluated in a nonuniversal critical temperature range, tx<

Quasinormal modes of asymptotically (A)dS black hole in Lovelock background

NASA Astrophysics Data System (ADS)

Abbasvandi, N.; Soleimani, M. J.; Abdullah, W. A. T. Wan; Radiman, Shahidan

2017-03-01

We study the quasinormal modes of the massless scalar field in asymptotically (A)dS black holes in Lovelock spacetime by using the sixth order of the WKB approximation. We consider the effects of the second and third order of Lovelock coupling constants on quasinormal frequencies spectrum as well as cosmological constant.

Air-Liquid Partition Coefficient for a Diverse Set of Organic Compounds: Henry’s Law Constant in Water and Hexadecane

EPA Science Inventory

The SPARC vapor pressure and activity coefficient models were coupled to estimate Henry’s Law Constant (HLC) in water and in hexadecane for a wide range of non-polar and polar solute organic compounds without modification to/or additional parameterization of the vapor pressure or...

Theoretical rate constants of super-exchange hole transfer and thermally induced hopping in DNA.

PubMed

Shimazaki, Tomomi; Asai, Yoshihiro; Yamashita, Koichi

2005-01-27

Recently, the electronic properties of DNA have been extensively studied, because its conductivity is important not only to the study of fundamental biological problems, but also in the development of molecular-sized electronics and biosensors. We have studied theoretically the reorganization energies, the activation energies, the electronic coupling matrix elements, and the rate constants of hole transfer in B-form double-helix DNA in water. To accommodate the effects of DNA nuclear motions, a subset of reaction coordinates for hole transfer was extracted from classical molecular dynamics (MD) trajectories of DNA in water and then used for ab initio quantum chemical calculations of electron coupling constants based on the generalized Mulliken-Hush model. A molecular mechanics (MM) method was used to determine the nuclear Franck-Condon factor. The rate constants for two types of mechanisms of hole transfer-the thermally induced hopping (TIH) and the super-exchange mechanisms-were determined based on Marcus theory. We found that the calculated matrix elements are strongly dependent on the conformations of the nucleobase pairs of hole-transferable DNA and extend over a wide range of values for the "rise" base-step parameter but cluster around a particular value for the "twist" parameter. The calculated activation energies are in good agreement with experimental results. Whereas the rate constant for the TIH mechanism is not dependent on the number of A-T nucleobase pairs that act as a bridge, the rate constant for the super-exchange process rapidly decreases when the length of the bridge increases. These characteristic trends in the calculated rate constants effectively reproduce those in the experimental data of Giese et al. [Nature 2001, 412, 318]. The calculated rate constants were also compared with the experimental results of Lewis et al. [Nature 2000, 406, 51].

Slow light enhanced optical nonlinearity in a silicon photonic crystal coupled-resonator optical waveguide.

PubMed

Matsuda, Nobuyuki; Kato, Takumi; Harada, Ken-Ichi; Takesue, Hiroki; Kuramochi, Eiichi; Taniyama, Hideaki; Notomi, Masaya

2011-10-10

We demonstrate highly enhanced optical nonlinearity in a coupled-resonator optical waveguide (CROW) in a four-wave mixing experiment. Using a CROW consisting of 200 coupled resonators based on width-modulated photonic crystal nanocavities in a line defect, we obtained an effective nonlinear constant exceeding 10,000 /W/m, thanks to slow light propagation combined with a strong spatial confinement of light achieved by the wavelength-sized cavities.

DIRECTIONAL COUPLERS

DOEpatents

Nigg, D.J.

1961-12-01

A directional coupler of small size is designed. Stripline conductors of non-rectilinear configuration, and separated from each other by a thin dielectric spacer. cross each other at least at two locations at right angles, thus providing practically pure capacitive coupling which substantially eliminates undesirable inductive coupling. The conductors are sandwiched between a pair of ground planes. The coupling factor is dependent only on the thickness and dielectric constant of the dielectric spacer at the point of conductor crossover. (AEC)

Electromagnetic coupling and array packing induce exchange of dominance on complex modes in 3D periodic arrays of spheres with large permittivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Campione, Salvatore; Capolino, Filippo

In this study, we investigate the effect on wave propagation of array packing and electromagnetic coupling between spheres in a three-dimensional (3D) lattice of microspheres with large permittivity that exhibit strong magnetic polarizability. We report on the complex wavenumber of Bloch waves in the lattice when each sphere is assumed to possess both electric and magnetic dipoles and full electromagnetic coupling is accounted for. While for small material-filling fractions we always determine one dominant mode with low attenuation constant, the same does not happen for large filling fractions, when electromagnetic coupling is included. In the latter case we peculiarly observemore » two dominant modes with low attenuation constant, dominant in different frequency ranges. The filling fraction threshold for which two dominant modes appear varies for different metamaterial constituents, as proven by considering spheres made by either titanium dioxide or lead telluride. As further confirmation of our findings, we retrieve the complex propagation constant of the dominant mode(s) via a field fitting procedure employing two sets of waves (direct and reflected) pertaining to two distinct modes, strengthening the presence of the two distinct dominant modes for increasing filling fractions. However, given that one mode only, with transverse polarization, at any given frequency, is dominant and able to propagate inside the lattice, we are able to accurately treat the metamaterial that is known to exhibit artificial magnetism as a homogeneous material with effective parameters, such as the refractive index. Results clearly show that the account of both electric and magnetic scattering processes in evaluating all electromagnetic intersphere couplings is essential for a proper description of the electromagnetic propagation in lattices.« less

Electromagnetic coupling and array packing induce exchange of dominance on complex modes in 3D periodic arrays of spheres with large permittivity

DOE PAGES

Campione, Salvatore; Capolino, Filippo

2016-01-25

In this study, we investigate the effect on wave propagation of array packing and electromagnetic coupling between spheres in a three-dimensional (3D) lattice of microspheres with large permittivity that exhibit strong magnetic polarizability. We report on the complex wavenumber of Bloch waves in the lattice when each sphere is assumed to possess both electric and magnetic dipoles and full electromagnetic coupling is accounted for. While for small material-filling fractions we always determine one dominant mode with low attenuation constant, the same does not happen for large filling fractions, when electromagnetic coupling is included. In the latter case we peculiarly observemore » two dominant modes with low attenuation constant, dominant in different frequency ranges. The filling fraction threshold for which two dominant modes appear varies for different metamaterial constituents, as proven by considering spheres made by either titanium dioxide or lead telluride. As further confirmation of our findings, we retrieve the complex propagation constant of the dominant mode(s) via a field fitting procedure employing two sets of waves (direct and reflected) pertaining to two distinct modes, strengthening the presence of the two distinct dominant modes for increasing filling fractions. However, given that one mode only, with transverse polarization, at any given frequency, is dominant and able to propagate inside the lattice, we are able to accurately treat the metamaterial that is known to exhibit artificial magnetism as a homogeneous material with effective parameters, such as the refractive index. Results clearly show that the account of both electric and magnetic scattering processes in evaluating all electromagnetic intersphere couplings is essential for a proper description of the electromagnetic propagation in lattices.« less

Engineers and technicians in the control room at the Dryden Flight Research Center must constantly monitor critical operations and checks during research projects like NASA's hypersonic X-43A

NASA Image and Video Library

2004-01-24

Engineers and technicians in the control room at the Dryden Flight Research Center must constantly monitor critical operations and checks during research projects like NASA's hypersonic X-43A. Visible in the photo, taken two days before the X-43's captive carry flight in January 2004, are [foreground to background]; Tony Kawano (Range Safety Officer), Brad Neal (Mission Controller), and Griffin Corpening (Test Conductor).

Evaluating the Performance of the ff99SB Force Field Based on NMR Scalar Coupling Data

PubMed Central

Wickstrom, Lauren; Okur, Asim; Simmerling, Carlos

2009-01-01

Abstract Force-field validation is essential for the identification of weaknesses in current models and the development of more accurate models of biomolecules. NMR coupling and relaxation methods have been used to effectively diagnose the strengths and weaknesses of many existing force fields. Studies using the ff99SB force field have shown excellent agreement between experimental and calculated order parameters and residual dipolar calculations. However, recent studies have suggested that ff99SB demonstrates poor agreement with J-coupling constants for short polyalanines. We performed extensive replica-exchange molecular-dynamics simulations on Ala3 and Ala5 in TIP3P and TIP4P-Ew solvent models. Our results suggest that the performance of ff99SB is among the best of currently available models. In addition, scalar coupling constants derived from simulations in the TIP4P-Ew model show a slight improvement over those obtained using the TIP3P model. Despite the overall excellent agreement, the data suggest areas for possible improvement. PMID:19651043

Perpendicular diffusion of a dilute beam of charged dust particles in a strongly coupled dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, J.

2014-06-01

The diffusion of projectiles drifting through a target of strongly coupled dusty plasma is investigated in a simulation. A projectile's drift is driven by a constant force F. We characterize the random walk of the projectiles in the direction perpendicular to their drift. The perpendicular diffusion coefficient Dp⊥ is obtained from the simulation data. The force dependence of Dp⊥ is found to be a power law in a high force regime, but a constant at low forces. A mean kinetic energy Wp for perpendicular motion is also obtained. The diffusion coefficient is found to increase with Wp with a linear trend at higher energies, but an exponential trend at lower energies.

A new detection scheme for ultrafast 2D J-resolved spectroscopy

NASA Astrophysics Data System (ADS)

Giraudeau, Patrick; Akoka, Serge

2007-06-01

Recent ultrafast techniques enable 2D NMR spectra to be obtained in a single scan. A modification of the detection scheme involved in this technique is proposed, permitting the achievement of 2D 1H J-resolved spectra in 500 ms. The detection gradient echoes are substituted by spin echoes to obtain spectra where the coupling constants are encoded along the direct ν2 domain. The use of this new J-resolved detection block after continuous phase-encoding excitation schemes is discussed in terms of resolution and sensitivity. J-resolved spectra obtained on cinnamic acid and 3-ethyl bromopropionate are presented, revealing the expected 2D J-patterns with coupling constants as small as 2 Hz.

Experimental study of directionally solidified ferromagnetic shape memory alloy under multi-field coupling

NASA Astrophysics Data System (ADS)

Zhu, Yuping; Chen, Tao; Teng, Yao; Liu, Bingfei; Xue, Lijun

2016-11-01

Directionally solidified, polycrystalline Ni-Mn-Ga is studied in this paper. The polycrystalline Ni-Mn-Ga samples were cut at different angles to solidification direction. The magnetic field induced strain under constant stress and the temperature-induced strain under constant magnetic field during the loading-unloading cycle were measured. The experimental results show that the mechanical behavior during the loading-unloading cycle of the material is nonlinear and anisotropic. Based on the experimental results, the effects of multi-field coupling factors, such as stress, magnetic field, temperature and cutting angle on the mechanical behaviors were analyzed. Some useful conclusions were obtained, which will provide guidance for practical applications.

Intermolecular vibrations of (CH2)2O-HF and -DF hydrogen bonded complexes investigated by Fourier transform infrared spectroscopy and ab initio calculations.

PubMed

Cirtog, M; Asselin, P; Soulard, P; Madebène, B; Alikhani, M E

2010-10-14

A series of Fourier transform infrared spectra (FTIR) of the hydrogen bonded complexes (CH(2))(2)O-HF and -DF have been recorded in the 50-750 cm(-1) range up to 0.1 cm(-1) resolution in a static cell maintained at near room temperature. The direct observation of three intermolecular transitions enabled us to perform band contour analysis of congested cell spectra and to determine reliable rovibrational parameters such as intermolecular frequencies, rovibrational and anharmonic coupling constants involving two l(1) and l(2) librations and one σ stretching intermolecular motion. Inter-inter anharmonic couplings could be identified between ν(l(1)), ν(l(2)), ν(σ) and the two lowest frequency bending modes. The positive sign of coupling constants (opposite with respect to acid stretching intra-inter ones) reveals a weakening of the hydrogen bond upon intermolecular excitation. The four rovibrational parameters ν(σ) and x(σj) (j = σ, δ(1), δ(2)) derived in the present far-infrared study and also in a previous mid-infrared one [Phys. Chem. Chem. Phys. 2005, 1, 592] make deviations appear smaller than 1% for frequencies and 12% for coupling constants which gives confidence to the reliability of the data obtained. Anharmonic frequencies obtained at the MP2 level with Aug-cc-pvTZ basis set agree well with experimental values over a large set of frequencies and coupling constants. An estimated anharmonic corrected value of the dissociation energy D for both oxirane-HF (2424 cm(-1)) and -DF (2566 cm(-1)) has been derived using a level of theory as high as CCSD(T)/Aug-cc-pvQZ, refining the harmonic value previously calculated for oxirane-HF with the MP2 method and a smaller basis set. Finally, contrary to short predissociation lifetimes evidenced for acid stretching excited states, any homogeneous broadening related to vibrational dynamics of (CH(2))(2)O-HF and -DF has been observed within the three highest frequency intermolecular states, as expected with low excitation energies largely below the dissociation limit as well as a negligible IVR contribution.

The impact of different aperture distribution models and critical stress criteria on equivalent permeability in fractured rocks

NASA Astrophysics Data System (ADS)

Bisdom, Kevin; Bertotti, Giovanni; Nick, Hamidreza M.

2016-05-01

Predicting equivalent permeability in fractured reservoirs requires an understanding of the fracture network geometry and apertures. There are different methods for defining aperture, based on outcrop observations (power law scaling), fundamental mechanics (sublinear length-aperture scaling), and experiments (Barton-Bandis conductive shearing). Each method predicts heterogeneous apertures, even along single fractures (i.e., intrafracture variations), but most fractured reservoir models imply constant apertures for single fractures. We compare the relative differences in aperture and permeability predicted by three aperture methods, where permeability is modeled in explicit fracture networks with coupled fracture-matrix flow. Aperture varies along single fractures, and geomechanical relations are used to identify which fractures are critically stressed. The aperture models are applied to real-world large-scale fracture networks. (Sub)linear length scaling predicts the largest average aperture and equivalent permeability. Barton-Bandis aperture is smaller, predicting on average a sixfold increase compared to matrix permeability. Application of critical stress criteria results in a decrease in the fraction of open fractures. For the applied stress conditions, Coulomb predicts that 50% of the network is critically stressed, compared to 80% for Barton-Bandis peak shear. The impact of the fracture network on equivalent permeability depends on the matrix hydraulic properties, as in a low-permeable matrix, intrafracture connectivity, i.e., the opening along a single fracture, controls equivalent permeability, whereas for a more permeable matrix, absolute apertures have a larger impact. Quantification of fracture flow regimes using only the ratio of fracture versus matrix permeability is insufficient, as these regimes also depend on aperture variations within fractures.

General expressions for the coupling coefficient, quality and filling factors for a cavity with an insert using energy coupled mode theory.

PubMed

Elnaggar, Sameh Y; Tervo, Richard; Mattar, Saba M

2014-05-01

A cavity (CV) with a dielectric resonator (DR) insert forms an excellent probe for the use in electron paramagnetic resonance (EPR) spectrometers. The probe's coupling coefficient, κ, the quality factor, Q, and the filling factor, η are vital in assessing the EPR spectrometer's performance. Coupled mode theory (CMT) is used to derive general expressions for these parameters. For large permittivity the dominating factor in κ is the ratio of the DR and CV cross sectional areas rather than the dielectric constant. Thus in some cases, resonators with low dielectric constant can couple much stronger with the cavity than do resonators with a high dielectric constant. When the DR and CV frequencies are degenerate, the coupled η is the average of the two uncoupled ones. In practical EPR probes the coupled η is approximately half of that of the DR. The Q of the coupled system generally depends on the eigenvectors, uncoupled frequencies (ω1,ω2) and the individual quality factors (Q1,Q2). It is calculated for different probe configurations and found to agree with the corresponding HFSS® simulations. Provided there is a large difference between the Q1, Q2 pair and the frequencies of DR and CV are degenerate, Q is approximately equal to double the minimum of Q1 and Q2. In general, the signal enhancement ratio, Iwithinsert/Iempty, is obtained from Q and η. For low loss DRs it only depends on η1/η2. However, when the DR has a low Q, the uncoupled Qs are also needed. In EPR spectroscopy it is desirable to excite only a single mode. The separation between the modes, Φ, is calculated as a function of κ and Q. It is found to be significantly greater than five times the average bandwidth. Thus for practical probes, it is possible to excite one of the coupled modes without exciting the other. The CMT expressions derived in this article are quite general and are in excellent agreement with the lumped circuit approach and finite numerical simulations. Hence they can also be applied to a loop-gap resonator in a cavity. For the design effective EPR probes, one needs to consider the κ, Q and η parameters. Copyright © 2014 Elsevier Inc. All rights reserved.

General expressions for the coupling coefficient, quality and filling factors for a cavity with an insert using energy coupled mode theory

NASA Astrophysics Data System (ADS)

Elnaggar, Sameh Y.; Tervo, Richard; Mattar, Saba M.

2014-05-01

A cavity (CV) with a dielectric resonator (DR) insert forms an excellent probe for the use in electron paramagnetic resonance (EPR) spectrometers. The probe’s coupling coefficient, κ, the quality factor, Q, and the filling factor, η are vital in assessing the EPR spectrometer’s performance. Coupled mode theory (CMT) is used to derive general expressions for these parameters. For large permittivity the dominating factor in κ is the ratio of the DR and CV cross sectional areas rather than the dielectric constant. Thus in some cases, resonators with low dielectric constant can couple much stronger with the cavity than do resonators with a high dielectric constant. When the DR and CV frequencies are degenerate, the coupled η is the average of the two uncoupled ones. In practical EPR probes the coupled η is approximately half of that of the DR. The Q of the coupled system generally depends on the eigenvectors, uncoupled frequencies (ω1, ω2) and the individual quality factors (Q1, Q2). It is calculated for different probe configurations and found to agree with the corresponding HFSS® simulations. Provided there is a large difference between the Q1, Q2 pair and the frequencies of DR and CV are degenerate, Q is approximately equal to double the minimum of Q1 and Q2. In general, the signal enhancement ratio, I/Iempty, is obtained from Q and η. For low loss DRs it only depends on η1/η2. However, when the DR has a low Q, the uncoupled Qs are also needed. In EPR spectroscopy it is desirable to excite only a single mode. The separation between the modes, Φ, is calculated as a function of κ and Q. It is found to be significantly greater than five times the average bandwidth. Thus for practical probes, it is possible to excite one of the coupled modes without exciting the other. The CMT expressions derived in this article are quite general and are in excellent agreement with the lumped circuit approach and finite numerical simulations. Hence they can also be applied to a loop-gap resonator in a cavity. For the design effective EPR probes, one needs to consider the κ, Q and η parameters.

Determination of mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal.

PubMed

Soluch, Waldemar; Brzozowski, Ernest; Lysakowska, Magdalena; Sadura, Jolanta

2011-11-01

Mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal were determined. Mass density was obtained from the measured ratio of mass to volume of a cuboid. The dielectric constants were determined from the measured capacitances of an interdigital transducer (IDT) deposited on a Z-cut plate and from a parallel plate capacitor fabricated from this plate. The elastic and piezoelectric constants were determined by comparing the measured and calculated SAW velocities and electromechanical coupling coefficients on the Z- and X-cut plates. The following new constants were obtained: mass density p = 5986 kg/m(3); relative dielectric constants (at constant strain S) ε(S)(11)/ε(0) = 8.6 and ε(S)(11)/ε(0) = 10.5, where ε(0) is a dielectric constant of free space; elastic constants (at constant electric field E) C(E)(11) = 349.7, C(E)(12) = 128.1, C(E)(13) = 129.4, C(E)(33) = 430.3, and C(E)(44) = 96.5 GPa; and piezoelectric constants e(33) = 0.84, e(31) = -0.47, and e(15) = -0.41 C/m(2).

Polylogarithmic equilibrium treatment of molecular aggregation and critical concentrations.

PubMed

Michel, Denis; Ruelle, Philippe

2017-02-15

A full equilibrium treatment of molecular aggregation is presented for prototypes of 1D and 3D aggregates, with and without nucleation. By skipping complex kinetic parameters like aggregate size-dependent diffusion, the equilibrium treatment allows us to predict directly time-independent quantities such as critical concentrations. The relationships between the macroscopic equilibrium constants for different paths are first established by statistical corrections and so as to comply with the detailed balance constraints imposed by nucleation, and the composition of the mixture resulting from homogeneous aggregation is then analyzed using a polylogarithmic function. Several critical concentrations are distinguished: the residual monomer concentration at equilibrium (RMC) and the critical nucleation concentration (CNC), which is the threshold concentration of total subunits necessary for initiating aggregation. When increasing the concentration of total subunits, the RMC converges more strongly to its asymptotic value, the equilibrium constant of depolymerization, for 3D aggregates and in the case of nucleation. The CNC moderately depends on the number of subunits in the nucleus, but sharply increases with the difference between the equilibrium constants of polymerization and nucleation. As the RMC and CNC can be numerically but not analytically determined, ansatz equations connecting them to thermodynamic parameters are proposed.

The hyperfine structure in the rotational spectra of D{sub 2}{sup 17}O and HD{sup 17}O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Puzzarini, Cristina, E-mail: cristina.puzzarini@unibo.it; Cazzoli, Gabriele; Harding, Michael E.

2015-03-28

Guided by theoretical predictions, the hyperfine structures of the rotational spectra of mono- and bideuterated-water containing {sup 17}O have been experimentally investigated. To reach sub-Doppler resolution, required to resolve the hyperfine structure due to deuterium quadrupole coupling as well as to spin-rotation (SR) and dipolar spin-spin couplings, the Lamb-dip technique has been employed. The experimental investigation and in particular, the spectral analysis have been supported by high-level quantum-chemical computations employing coupled-cluster techniques and, for the first time, a complete experimental determination of the hyperfine parameters involved was possible. The experimentally determined {sup 17}O spin-rotation constants of D{sub 2}{sup 17}O andmore » HD{sup 17}O were used to derive the paramagnetic part of the corresponding nuclear magnetic shielding constants. Together with the computed diamagnetic contributions as well as the vibrational and temperature corrections, the latter constants have been employed to confirm the oxygen nuclear magnetic shielding scale, recently established on the basis of spin-rotation data for H{sub 2}{sup 17}O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)].« less

Correlations among experimental and theoretical NMR data to determine the absolute stereochemistry of darcyribeirine, a pentacyclic indole alkaloid isolated from Rauvolfia grandiflora

NASA Astrophysics Data System (ADS)

Cancelieri, Náuvia Maria; Ferreira, Thiago Resende; Vieira, Ivo José Curcino; Braz-Filho, Raimundo; Piló-Veloso, Dorila; Alcântara, Antônio Flávio de Carvalho

2015-10-01

Darcyribeirine (1) is a pentacyclic indole alkaloid isolated from Rauvolfia grandiflora. Stereochemistry of 1 was previously proposed based on 1D (coupling constant data) and 2D (NOESY correlations) NMR techniques, having been established a configuration 3R, 15S, and 20R (isomer 1a). Stereoisomers of 1 (i.e., 1a-1h) can be grouped into four sets of enantiomers. Carbon chemical shifts and hydrogen coupling constants were calculated using BLYP/6-31G* theory level for the eight isomers of 1. Calculated NMR data of 1a-1h were correlated with the corresponding experimental data of 1. The best correlations between theoretical and experimental carbon chemical shift data were obtained for the set of enantiomers 1e/1f to structures in the gaseous phase and considering solvent effects (using PCM and explicit models). Similar results were obtained when the same procedure was performed to correlations between theoretical and experimental coupling constant data. Finally, optical rotation calculations indicate 1e as its absolute stereochemistry. Orbital population analysis indicates that the hydrogen bonding between N-H of 1e and DMSO is due to contributions of its frontier unoccupied molecular orbitals, mainly LUMO+1, LUMO+2, and LUMO+3.

Affine group formulation of the Standard Model coupled to gravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chou, Ching-Yi, E-mail: l2897107@mail.ncku.edu.tw; Ita, Eyo, E-mail: ita@usna.edu; Soo, Chopin, E-mail: cpsoo@mail.ncku.edu.tw

In this work we apply the affine group formalism for four dimensional gravity of Lorentzian signature, which is based on Klauder’s affine algebraic program, to the formulation of the Hamiltonian constraint of the interaction of matter and all forces, including gravity with non-vanishing cosmological constant Λ, as an affine Lie algebra. We use the hermitian action of fermions coupled to gravitation and Yang–Mills theory to find the density weight one fermionic super-Hamiltonian constraint. This term, combined with the Yang–Mills and Higgs energy densities, are composed with York’s integrated time functional. The result, when combined with the imaginary part of themore » Chern–Simons functional Q, forms the affine commutation relation with the volume element V(x). Affine algebraic quantization of gravitation and matter on equal footing implies a fundamental uncertainty relation which is predicated upon a non-vanishing cosmological constant. -- Highlights: •Wheeler–DeWitt equation (WDW) quantized as affine algebra, realizing Klauder’s program. •WDW formulated for interaction of matter and all forces, including gravity, as affine algebra. •WDW features Hermitian generators in spite of fermionic content: Standard Model addressed. •Constructed a family of physical states for the full, coupled theory via affine coherent states. •Fundamental uncertainty relation, predicated on non-vanishing cosmological constant.« less

Measurement of the ratio of the inclusive 3-jet cross section to the inclusive 2-jet cross section in pp collisions at and first determination of the strong coupling constant in the TeV range

NASA Astrophysics Data System (ADS)

Chatrchyan, S.; Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Bergauer, T.; Dragicevic, M.; Erö, J.; Fabjan, C.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hörmann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Knünz, V.; Krammer, M.; Krätschmer, I.; Liko, D.; Mikulec, I.; Rabady, D.; Rahbaran, B.; Rohringer, C.; Rohringer, H.; Schöfbeck, R.; Strauss, J.; Taurok, A.; Treberer-Treberspurg, W.; Waltenberger, W.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Alderweireldt, S.; Bansal, M.; Bansal, S.; Cornelis, T.; De Wolf, E. A.; Janssen, X.; Knutsson, A.; Luyckx, S.; Mucibello, L.; Ochesanu, S.; Roland, B.; Rougny, R.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Blekman, F.; Blyweert, S.; D'Hondt, J.; Kalogeropoulos, A.; Keaveney, J.; Maes, M.; Olbrechts, A.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.; Clerbaux, B.; De Lentdecker, G.; Favart, L.; Gay, A. P. R.; Hreus, T.; Léonard, A.; Marage, P. E.; Mohammadi, A.; Reis, T.; Thomas, L.; Vander Velde, C.; Vanlaer, P.; Wang, J.; Adler, V.; Beernaert, K.; Benucci, L.; Cimmino, A.; Costantini, S.; Dildick, S.; Garcia, G.; Klein, B.; Lellouch, J.; Marinov, A.; Mccartin, J.; Ocampo Rios, A. A.; Ryckbosch, D.; Sigamani, M.; Strobbe, N.; Thyssen, F.; Tytgat, M.; Walsh, S.; Yazgan, E.; Zaganidis, N.; Basegmez, S.; Beluffi, C.; Bruno, G.; Castello, R.; Caudron, A.; Ceard, L.; Delaere, C.; du Pree, T.; Favart, D.; Forthomme, L.; Giammanco, A.; Hollar, J.; Lemaitre, V.; Liao, J.; Militaru, O.; Nuttens, C.; Pagano, D.; Pin, A.; Piotrzkowski, K.; Popov, A.; Selvaggi, M.; Vizan Garcia, J. M.; Beliy, N.; Caebergs, T.; Daubie, E.; Hammad, G. H.; Alves, G. A.; Correa Martins Junior, M.; Martins, T.; Pol, M. E.; Souza, M. H. G.; Aldá Júnior, W. L.; Carvalho, W.; Chinellato, J.; Custódio, A.; Da Costa, E. M.; De Jesus Damiao, D.; De Oliveira Martins, C.; Fonseca De Souza, S.; Malbouisson, H.; Malek, M.; Matos Figueiredo, D.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santoro, A.; Soares Jorge, L.; Sznajder, A.; Tonelli Manganote, E. J.; Vilela Pereira, A.; Anjos, T. S.; Bernardes, C. A.; Dias, F. A.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Lagana, C.; Marinho, F.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Genchev, V.; Iaydjiev, P.; Piperov, S.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Tcholakov, V.; Trayanov, R.; Vutova, M.; Dimitrov, A.; Hadjiiska, R.; Kozhuharov, V.; Litov, L.; Pavlov, B.; Petkov, P.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Jiang, C. H.; Liang, D.; Liang, S.; Meng, X.; Tao, J.; Wang, J.; Wang, X.; Wang, Z.; Xiao, H.; Xu, M.; Asawatangtrakuldee, C.; Ban, Y.; Guo, Y.; Li, Q.; Li, W.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Zhang, L.; Zou, W.; Avila, C.; Carrillo Montoya, C. A.; Gomez, J. P.; Gomez Moreno, B.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Plestina, R.; Polic, D.; Puljak, I.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Duric, S.; Kadija, K.; Luetic, J.; Mekterovic, D.; Morovic, S.; Tikvica, L.; Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Finger, M.; Finger, M.; Assran, Y.; Ellithi Kamel, A.; Mahmoud, M. A.; Mahrous, A.; Radi, A.; Kadastik, M.; Müntel, M.; Murumaa, M.; Raidal, M.; Rebane, L.; Tiko, A.; Eerola, P.; Fedi, G.; Voutilainen, M.; Härkönen, J.; Karimäki, V.; Kinnunen, R.; Kortelainen, M. J.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Mäenpää, T.; Peltola, T.; Tuominen, E.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.; Korpela, A.; Tuuva, T.; Besancon, M.; Choudhury, S.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Ferri, F.; Ganjour, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Locci, E.; Malcles, J.; Millischer, L.; Nayak, A.; Rander, J.; Rosowsky, A.; Titov, M.; Baffioni, S.; Beaudette, F.; Benhabib, L.; Bianchini, L.; Bluj, M.; Busson, P.; Charlot, C.; Daci, N.; Dahms, T.; Dalchenko, M.; Dobrzynski, L.; Florent, A.; Granier de Cassagnac, R.; Haguenauer, M.; Miné, P.; Mironov, C.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Paganini, P.; Sabes, D.; Salerno, R.; Sirois, Y.; Veelken, C.; Zabi, A.; Agram, J.-L.; Andrea, J.; Bloch, D.; Bodin, D.; Brom, J.-M.; Chabert, E. C.; Collard, C.; Conte, E.; Drouhin, F.; Fontaine, J.-C.; Gelé, D.; Goerlach, U.; Goetzmann, C.; Juillot, P.; Le Bihan, A.-C.; Van Hove, P.; Beauceron, S.; Beaupere, N.; Boudoul, G.; Brochet, S.; Chasserat, J.; Chierici, R.; Contardo, D.; Depasse, P.; El Mamouni, H.; Fay, J.; Gascon, S.; Gouzevitch, M.; Ille, B.; Kurca, T.; Lethuillier, M.; Mirabito, L.; Perries, S.; Sgandurra, L.; Sordini, V.; Tschudi, Y.; Vander Donckt, M.; Verdier, P.; Viret, S.; Tsamalaidze, Z.; Autermann, C.; Beranek, S.; Calpas, B.; Edelhoff, M.; Feld, L.; Heracleous, N.; Hindrichs, O.; Klein, K.; Merz, J.; Ostapchuk, A.; Perieanu, A.; Raupach, F.; Sammet, J.; Schael, S.; Sprenger, D.; Weber, H.; Wittmer, B.; Zhukov, V.; Ata, M.; Caudron, J.; Dietz-Laursonn, E.; Duchardt, D.; Erdmann, M.; Fischer, R.; Güth, A.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Klingebiel, D.; Kreuzer, P.; Merschmeyer, M.; Meyer, A.; Olschewski, M.; Padeken, K.; Papacz, P.; Pieta, H.; Reithler, H.; Schmitz, S. A.; Sonnenschein, L.; Steggemann, J.; Teyssier, D.; Thüer, S.; Weber, M.; Cherepanov, V.; Erdogan, Y.; Flügge, G.; Geenen, H.; Geisler, M.; Haj Ahmad, W.; Hoehle, F.; Kargoll, B.; Kress, T.; Kuessel, Y.; Lingemann, J.; Nowack, A.; Nugent, I. M.; Perchalla, L.; Pooth, O.; Stahl, A.; Aldaya Martin, M.; Asin, I.; Bartosik, N.; Behr, J.; Behrenhoff, W.; Behrens, U.; Bergholz, M.; Bethani, A.; Borras, K.; Burgmeier, A.; Cakir, A.; Calligaris, L.; Campbell, A.; Costanza, F.; Diez Pardos, C.; Dorland, T.; Eckerlin, G.; Eckstein, D.; Flucke, G.; Geiser, A.; Glushkov, I.; Gunnellini, P.; Habib, S.; Hauk, J.; Hellwig, G.; Jung, H.; Kasemann, M.; Katsas, P.; Kleinwort, C.; Kluge, H.; Krämer, M.; Krücker, D.; Kuznetsova, E.; Lange, W.; Leonard, J.; Lipka, K.; Lohmann, W.; Lutz, B.; Mankel, R.; Marfin, I.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mnich, J.; Mussgiller, A.; Naumann-Emme, S.; Novgorodova, O.; Nowak, F.; Olzem, J.; Perrey, H.; Petrukhin, A.; Pitzl, D.; Raspereza, A.; Ribeiro Cipriano, P. M.; Riedl, C.; Ron, E.; Salfeld-Nebgen, J.; Schmidt, R.; Schoerner-Sadenius, T.; Sen, N.; Stein, M.; Walsh, R.; Wissing, C.; Blobel, V.; Enderle, H.; Erfle, J.; Gebbert, U.; Görner, M.; Gosselink, M.; Haller, J.; Heine, K.; Höing, R. S.; Kaussen, G.; Kirschenmann, H.; Klanner, R.; Lange, J.; Peiffer, T.; Pietsch, N.; Rathjens, D.; Sander, C.; Schettler, H.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Schröder, M.; Schum, T.; Seidel, M.; Sibille, J.; Sola, V.; Stadie, H.; Steinbrück, G.; Thomsen, J.; Vanelderen, L.; Barth, C.; Baus, C.; Berger, J.; Böser, C.; Chwalek, T.; De Boer, W.; Descroix, A.; Dierlamm, A.; Feindt, M.; Guthoff, M.; Hackstein, C.; Hartmann, F.; Hauth, T.; Heinrich, M.; Held, H.; Hoffmann, K. H.; Husemann, U.; Katkov, I.; Komaragiri, J. R.; Kornmayer, A.; Lobelle Pardo, P.; Martschei, D.; Mueller, S.; Müller, Th.; Niegel, M.; Nürnberg, A.; Oberst, O.; Ott, J.; Quast, G.; Rabbertz, K.; Ratnikov, F.; Ratnikova, N.; Röcker, S.; Schilling, F.-P.; Schott, G.; Simonis, H. J.; Stober, F. M.; Troendle, D.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weiler, T.; Zeise, M.; Anagnostou, G.; Daskalakis, G.; Geralis, T.; Kesisoglou, S.; Kyriakis, A.; Loukas, D.; Markou, A.; Markou, C.; Ntomari, E.; Gouskos, L.; Mertzimekis, T. J.; Panagiotou, A.; Saoulidou, N.; Stiliaris, E.; Aslanoglou, X.; Evangelou, I.; Flouris, G.; Foudas, C.; Kokkas, P.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Bencze, G.; Hajdu, C.; Hidas, P.; Horvath, D.; Radics, B.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Zsigmond, A. J.; Beni, N.; Czellar, S.; Molnar, J.; Palinkas, J.; Szillasi, Z.; Karancsi, J.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Beri, S. B.; Bhatnagar, V.; Dhingra, N.; Gupta, R.; Kaur, M.; Mehta, M. Z.; Mittal, M.; Nishu, N.; Saini, L. K.; Sharma, A.; Singh, J. B.; Kumar, Ashok; Kumar, Arun; Ahuja, S.; Bhardwaj, A.; Choudhary, B. C.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Saxena, P.; Sharma, V.; Shivpuri, R. K.; Banerjee, S.; Bhattacharya, S.; Chatterjee, K.; Dutta, S.; Gomber, B.; Jain, Sa.; Jain, Sh.; Khurana, R.; Modak, A.; Mukherjee, S.; Roy, D.; Sarkar, S.; Sharan, M.; Abdulsalam, A.; Dutta, D.; Kailas, S.; Kumar, V.; Mohanty, A. K.; Pant, L. M.; Shukla, P.; Topkar, A.; Aziz, T.; Chatterjee, R. M.; Ganguly, S.; Guchait, M.; Gurtu, A.; Maity, M.; Majumder, G.; Mazumdar, K.; Mohanty, G. B.; Parida, B.; Sudhakar, K.; Wickramage, N.; Banerjee, S.; Dugad, S.; Arfaei, H.; Bakhshiansohi, H.; Etesami, S. M.; Fahim, A.; Hesari, H.; Jafari, A.; Khakzad, M.; Mohammadi Najafabadi, M.; Paktinat Mehdiabadi, S.; Safarzadeh, B.; Zeinali, M.; Grunewald, M.; Abbrescia, M.; Barbone, L.; Calabria, C.; Chhibra, S. S.; Colaleo, A.; Creanza, D.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; Marangelli, B.; My, S.; Nuzzo, S.; Pacifico, N.; Pompili, A.; Pugliese, G.; Selvaggi, G.; Silvestris, L.; Singh, G.; Venditti, R.; Verwilligen, P.; Zito, G.; Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Meneghelli, M.; Montanari, A.; Navarria, F. L.; Odorici, F.; Perrotta, A.; Primavera, F.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.; Travaglini, R.; Albergo, S.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.; Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Frosali, S.; Gallo, E.; Gonzi, S.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.; Benussi, L.; Bianco, S.; Fabbri, F.; Piccolo, D.; Fabbricatore, P.; Musenich, R.; Tosi, S.; Benaglia, A.; De Guio, F.; Di Matteo, L.; Fiorendi, S.; Gennai, S.; Ghezzi, A.; Govoni, P.; Lucchini, M. T.; Malvezzi, S.; Manzoni, R. A.; Martelli, A.; Massironi, A.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Tabarelli de Fatis, T.; Buontempo, S.; Cavallo, N.; De Cosa, A.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Azzi, P.; Bacchetta, N.; Bellan, P.; Biasotto, M.; Bisello, D.; Branca, A.; Carlin, R.; Checchia, P.; Dorigo, T.; Fanzago, F.; Galanti, M.; Gasparini, F.; Gasparini, U.; Giubilato, P.; Gonella, F.; Gozzelino, A.; Kanishchev, K.; Lacaprara, S.; Lazzizzera, I.; Margoni, M.; Meneguzzo, A. T.; Montecassiano, F.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Sgaravatto, M.; Simonetto, F.; Torassa, E.; Tosi, M.; Zotto, P.; Gabusi, M.; Ratti, S. P.; Riccardi, C.; Vitulo, P.; Biasini, M.; Bilei, G. M.; Fanò, L.; Lariccia, P.; Mantovani, G.; Menichelli, M.; Nappi, A.; Romeo, F.; Saha, A.; Santocchia, A.; Spiezia, A.; Androsov, K.; Azzurri, P.; Bagliesi, G.; Boccali, T.; Broccolo, G.; Castaldi, R.; D'Agnolo, R. T.; Dell'Orso, R.; Fiori, F.; Foà, L.; Giassi, A.; Kraan, A.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Serban, A. T.; Spagnolo, P.; Squillacioti, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Vernieri, C.; Barone, L.; Cavallari, F.; Del Re, D.; Diemoz, M.; Fanelli, C.; Grassi, M.; Longo, E.; Margaroli, F.; Meridiani, P.; Micheli, F.; Nourbakhsh, S.; Organtini, G.; Paramatti, R.; Rahatlou, S.; Soffi, L.; Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Biino, C.; Cartiglia, N.; Casasso, S.; Costa, M.; Dellacasa, G.; Demaria, N.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Pastrone, N.; Pelliccioni, M.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Tamponi, U.; Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; La Licata, C.; Marone, M.; Montanino, D.; Penzo, A.; Schizzi, A.; Zanetti, A.; Kim, T. Y.; Nam, S. K.; Chang, S.; Kim, D. H.; Kim, G. N.; Kim, J. E.; Kong, D. J.; Oh, Y. D.; Park, H.; Son, D. C.; Kim, J. Y.; Kim, Zero J.; Song, S.; Choi, S.; Gyun, D.; Hong, B.; Jo, M.; Kim, H.; Kim, T. J.; Lee, K. S.; Park, S. K.; Roh, Y.; Choi, M.; Kim, J. H.; Park, C.; Park, I. C.; Park, S.; Ryu, G.; Choi, Y.; Choi, Y. K.; Goh, J.; Kim, M. S.; Kwon, E.; Lee, B.; Lee, J.; Lee, S.; Seo, H.; Yu, I.; Grigelionis, I.; Juodagalvis, A.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-de La Cruz, I.; Lopez-Fernandez, R.; Martínez-Ortega, J.; Sanchez-Hernandez, A.; Villasenor-Cendejas, L. M.; Carrillo Moreno, S.; Vazquez Valencia, F.; Salazar Ibarguen, H. A.; Casimiro Linares, E.; Morelos Pineda, A.; Reyes-Santos, M. A.; Krofcheck, D.; Bell, A. J.; Butler, P. H.; Doesburg, R.; Reucroft, S.; Silverwood, H.; Ahmad, M.; Asghar, M. I.; Butt, J.; Hoorani, H. R.; Khalid, S.; Khan, W. A.; Khurshid, T.; Qazi, S.; Shah, M. A.; Shoaib, M.; Bialkowska, H.; Boimska, B.; Frueboes, T.; Górski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Wrochna, G.; Zalewski, P.; Brona, G.; Bunkowski, K.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Wolszczak, W.; Almeida, N.; Bargassa, P.; David, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Rodrigues Antunes, J.; Seixas, J.; Varela, J.; Vischia, P.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Konoplyanikov, V.; Kozlov, G.; Lanev, A.; Malakhov, A.; Matveev, V.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Skatchkov, N.; Smirnov, V.; Zarubin, A.; Evstyukhin, S.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.; Vorobyev, An.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.; Epshteyn, V.; Erofeeva, M.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Safronov, G.; Semenov, S.; Spiridonov, A.; Stolin, V.; Vlasov, E.; Zhokin, A.; Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.; Vinogradov, A.; Belyaev, A.; Boos, E.; Dubinin, M.; Dudko, L.; Ershov, A.; Gribushin, A.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Markina, A.; Obraztsov, S.; Petrushanko, S.; Savrin, V.; Snigirev, A.; Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.; Adzic, P.; Ekmedzic, M.; Krpic, D.; Milosevic, J.; Aguilar-Benitez, M.; Alcaraz Maestre, J.; Battilana, C.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Domínguez Vázquez, D.; Fernandez Bedoya, C.; Fernández Ramos, J. P.; Ferrando, A.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Merino, G.; Navarro De Martino, E.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Santaolalla, J.; Soares, M. S.; Willmott, C.; Albajar, C.; de Trocóniz, J. F.; Brun, H.; Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Lloret Iglesias, L.; Piedra Gomez, J.; Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Chuang, S. H.; Duarte Campderros, J.; Fernandez, M.; Gomez, G.; Gonzalez Sanchez, J.; Graziano, A.; Jorda, C.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Rodrigo, T.; Rodríguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Vila, I.; Vilar Cortabitarte, R.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Bendavid, J.; Benitez, J. F.; Bernet, C.; Bianchi, G.; Bloch, P.; Bocci, A.; Bonato, A.; Bondu, O.; Botta, C.; Breuker, H.; Camporesi, T.; Cerminara, G.; Christiansen, T.; Coarasa Perez, J. A.; Colafranceschi, S.; d'Enterria, D.; Dabrowski, A.; De Roeck, A.; De Visscher, S.; Di Guida, S.; Dobson, M.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Eugster, J.; Funk, W.; Georgiou, G.; Giffels, M.; Gigi, D.; Gill, K.; Giordano, D.; Girone, M.; Giunta, M.; Glege, F.; Gomez-Reino Garrido, R.; Gowdy, S.; Guida, R.; Hammer, J.; Hansen, M.; Harris, P.; Hartl, C.; Hegner, B.; Hinzmann, A.; Innocente, V.; Janot, P.; Kaadze, K.; Karavakis, E.; Kousouris, K.; Krajczar, K.; Lecoq, P.; Lee, Y.-J.; Lourenço, C.; Magini, N.; Malberti, M.; Malgeri, L.; Mannelli, M.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moser, R.; Mulders, M.; Musella, P.; Nesvold, E.; Orsini, L.; Palencia Cortezon, E.; Perez, E.; Perrozzi, L.; Petrilli, A.; Pfeiffer, A.; Pierini, M.; Pimiä, M.; Piparo, D.; Polese, G.; Quertenmont, L.; Racz, A.; Reece, W.; Rojo, J.; Rolandi, G.; Rovelli, C.; Rovere, M.; Sakulin, H.; Santanastasio, F.; Schäfer, C.; Schwick, C.; Segoni, I.; Sekmen, S.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Stoye, M.; Tsirou, A.; Veres, G. 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T.; Erbacher, R.; Gardner, M.; Houtz, R.; Ko, W.; Kopecky, A.; Lander, R.; Mall, O.; Miceli, T.; Nelson, R.; Pellett, D.; Ricci-Tam, F.; Rutherford, B.; Searle, M.; Smith, J.; Squires, M.; Tripathi, M.; Wilbur, S.; Yohay, R.; Andreev, V.; Cline, D.; Cousins, R.; Erhan, S.; Everaerts, P.; Farrell, C.; Felcini, M.; Hauser, J.; Ignatenko, M.; Jarvis, C.; Rakness, G.; Schlein, P.; Takasugi, E.; Traczyk, P.; Valuev, V.; Weber, M.; Babb, J.; Clare, R.; Dinardo, M. E.; Ellison, J.; Gary, J. W.; Giordano, F.; Hanson, G.; Liu, H.; Long, O. R.; Luthra, A.; Nguyen, H.; Paramesvaran, S.; Sturdy, J.; Sumowidagdo, S.; Wilken, R.; Wimpenny, S.; Andrews, W.; Branson, J. G.; Cerati, G. 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F.; Prosper, H.; Veeraraghavan, V.; Weinberg, M.; Baarmand, M. M.; Dorney, B.; Hohlmann, M.; Kalakhety, H.; Yumiceva, F.; Adams, M. R.; Apanasevich, L.; Bazterra, V. E.; Betts, R. R.; Bucinskaite, I.; Callner, J.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Khalatyan, S.; Kurt, P.; Lacroix, F.; Moon, D. H.; O'Brien, C.; Silkworth, C.; Strom, D.; Turner, P.; Varelas, N.; Akgun, U.; Albayrak, E. A.; Bilki, B.; Clarida, W.; Dilsiz, K.; Duru, F.; Griffiths, S.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Newsom, C. R.; Ogul, H.; Onel, Y.; Ozok, F.; Sen, S.; Tan, P.; Tiras, E.; Wetzel, J.; Yetkin, T.; Yi, K.; Barnett, B. A.; Blumenfeld, B.; Bolognesi, S.; Fehling, D.; Giurgiu, G.; Gritsan, A. V.; Hu, G.; Maksimovic, P.; Swartz, M.; Whitbeck, A.; Baringer, P.; Bean, A.; Benelli, G.; Kenny, R. P., III; Murray, M.; Noonan, D.; Sanders, S.; Stringer, R.; Wood, J. S.; Barfuss, A. F.; Chakaberia, I.; Ivanov, A.; Khalil, S.; Makouski, M.; Maravin, Y.; Shrestha, S.; Svintradze, I.; Gronberg, J.; Lange, D.; Rebassoo, F.; Wright, D.; Baden, A.; Calvert, B.; Eno, S. C.; Gomez, J. A.; Hadley, N. J.; Kellogg, R. G.; Kolberg, T.; Lu, Y.; Marionneau, M.; Mignerey, A. C.; Pedro, K.; Peterman, A.; Skuja, A.; Temple, J.; Tonjes, M. B.; Tonwar, S. C.; Apyan, A.; Bauer, G.; Busza, W.; Butz, E.; Cali, I. A.; Chan, M.; Dutta, V.; Gomez Ceballos, G.; Goncharov, M.; Kim, Y.; Klute, M.; Lai, Y. S.; Levin, A.; Luckey, P. D.; Ma, T.; Nahn, S.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Stephans, G. S. F.; Stöckli, F.; Sumorok, K.; Sung, K.; Velicanu, D.; Wolf, R.; Wyslouch, B.; Yang, M.; Yilmaz, Y.; Yoon, A. S.; Zanetti, M.; Zhukova, V.; Dahmes, B.; De Benedetti, A.; Franzoni, G.; Gude, A.; Haupt, J.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rusack, R.; Sasseville, M.; Singovsky, A.; Tambe, N.; Turkewitz, J.; Cremaldi, L. M.; Kroeger, R.; Perera, L.; Rahmat, R.; Sanders, D. A.; Summers, D.; Avdeeva, E.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Eads, M.; Gonzalez Suarez, R.; Keller, J.; Kravchenko, I.; Lazo-Flores, J.; Malik, S.; Snow, G. R.; Dolen, J.; Godshalk, A.; Iashvili, I.; Jain, S.; Kharchilava, A.; Kumar, A.; Rappoccio, S.; Wan, Z.; Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Haley, J.; Nash, D.; Orimoto, T.; Trocino, D.; Wood, D.; Zhang, J.; Anastassov, A.; Hahn, K. A.; Kubik, A.; Lusito, L.; Mucia, N.; Odell, N.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Velasco, M.; Won, S.; Berry, D.; Brinkerhoff, A.; Chan, K. M.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kolb, J.; Lannon, K.; Luo, W.; Lynch, S.; Marinelli, N.; Morse, D. M.; Pearson, T.; Planer, M.; Ruchti, R.; Slaunwhite, J.; Valls, N.; Wayne, M.; Wolf, M.; Antonelli, L.; Bylsma, B.; Durkin, L. S.; Hill, C.; Hughes, R.; Kotov, K.; Ling, T. Y.; Puigh, D.; Rodenburg, M.; Smith, G.; Vuosalo, C.; Williams, G.; Winer, B. L.; Wolfe, H.; Berry, E.; Elmer, P.; Halyo, V.; Hebda, P.; Hegeman, J.; Hunt, A.; Jindal, P.; Koay, S. A.; Lopes Pegna, D.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Piroué, P.; Quan, X.; Raval, A.; Saka, H.; Stickland, D.; Tully, C.; Werner, J. S.; Zenz, S. C.; Zuranski, A.; Brownson, E.; Lopez, A.; Mendez, H.; Ramirez Vargas, J. E.; Alagoz, E.; Benedetti, D.; Bolla, G.; Bortoletto, D.; De Mattia, M.; Everett, A.; Hu, Z.; Jones, M.; Jung, K.; Koybasi, O.; Kress, M.; Leonardo, N.; Maroussov, V.; Merkel, P.; Miller, D. H.; Neumeister, N.; Shipsey, I.; Silvers, D.; Svyatkovskiy, A.; Vidal Marono, M.; Wang, F.; Xu, L.; Yoo, H. D.; Zablocki, J.; Zheng, Y.; Guragain, S.; Parashar, N.; Adair, A.; Akgun, B.; Ecklund, K. M.; Geurts, F. J. M.; Li, W.; Padley, B. P.; Redjimi, R.; Roberts, J.; Zabel, J.; Betchart, B.; Bodek, A.; Covarelli, R.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Ferbel, T.; Garcia-Bellido, A.; Goldenzweig, P.; Han, J.; Harel, A.; Miner, D. C.; Petrillo, G.; Vishnevskiy, D.; Zielinski, M.; Bhatti, A.; Ciesielski, R.; Demortier, L.; Goulianos, K.; Lungu, G.; Malik, S.; Mesropian, C.; Arora, S.; Barker, A.; Chou, J. P.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Ferencek, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Lath, A.; Panwalkar, S.; Park, M.; Patel, R.; Rekovic, V.; Robles, J.; Rose, K.; Salur, S.; Schnetzer, S.; Seitz, C.; Somalwar, S.; Stone, R.; Thomas, S.; Walker, M.; Cerizza, G.; Hollingsworth, M.; Spanier, S.; Yang, Z. C.; York, A.; Eusebi, R.; Flanagan, W.; Gilmore, J.; Kamon, T.; Khotilovich, V.; Montalvo, R.; Osipenkov, I.; Pakhotin, Y.; Perloff, A.; Roe, J.; Safonov, A.; Sakuma, T.; Suarez, I.; Tatarinov, A.; Toback, D.; Akchurin, N.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Jeong, C.; Kovitanggoon, K.; Lee, S. W.; Libeiro, T.; Volobouev, I.; Appelt, E.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Johns, W.; Maguire, C.; Mao, Y.; Melo, A.; Sharma, M.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.; Arenton, M. W.; Boutle, S.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Lin, C.; Neu, C.; Wood, J.; Gollapinni, S.; Harr, R.; Karchin, P. E.; Kottachchi Kankanamge Don, C.; Lamichhane, P.; Sakharov, A.; Anderson, M.; Belknap, D. A.; Borrello, L.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Friis, E.; Grogg, K. S.; Grothe, M.; Hall-Wilton, R.; Herndon, M.; Hervé, A.; Klabbers, P.; Klukas, J.; Lanaro, A.; Lazaridis, C.; Loveless, R.; Mohapatra, A.; Mozer, M. U.; Ojalvo, I.; Pierro, G. A.; Ross, I.; Savin, A.; Smith, W. H.; Swanson, J.

2013-10-01

A measurement is presented of the ratio of the inclusive 3-jet cross section to the inclusive 2-jet cross section as a function of the average transverse momentum, , of the two leading jets in the event. The data sample was collected during 2011 at a proton-proton centre-of-mass energy of 7 TeV with the CMS detector at the LHC, corresponding to an integrated luminosity of 5.0 fb-1. The strong coupling constant at the scale of the Z boson mass is determined to be α S ( M Z)=0.1148±0.0014 (exp.)±0.0018 (PDF)±0.0050(theory), by comparing the ratio in the range to the predictions of perturbative QCD at next-to-leading order. This is the first determination of α S ( M Z) from measurements at momentum scales beyond 0.6 TeV. The predicted ratio depends only indirectly on the evolution of the parton distribution functions of the proton such that this measurement also serves as a test of the evolution of the strong coupling constant. No deviation from the expected behaviour is observed.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

NASA Astrophysics Data System (ADS)

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-01

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

PubMed

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-14

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Quasi-two-dimensional Bose-Einstein condensation of spin triplets in the dimerized quantum magnet Ba 2 CuSi 2 O 6 Cl 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okada, Makiko; Tanaka, Hidekazu; Kurita, Nobuyuki

We synthesized single crystals of composition Ba 2CuSi 2O 6Cl 2 and investigated their quantum magnetic properties. The crystal structure is closely related to that of the quasi-two-dimensional (2D) dimerized magnet BaCuSi 2O 6 also known as Han purple. Ba 2CuSi 2O 6Cl 2 has a singlet ground state with an excitation gap of Δ/k B = 20.8 K. The magnetization curves for two different field directions almost perfectly coincide when normalized by the g factor except for a small jump anomaly for a magnetic field perpendicular to the c axis. The magnetization curve with a nonlinear slope above themore » critical field is in excellent agreement with exact-diagonalization calculations based on a 2D coupled spin-dimer model. Individual exchange constants are also evaluated using density functional theory (DFT). The DFT results demonstrate a 2D exchange network and weak frustration between interdimer exchange interactions, supported by weak spin-lattice coupling implied from our magnetostriction data. Lastly, the magnetic-field-induced spin ordering in Ba 2CuSi 2O 6Cl 2 is described as the quasi-2D Bose-Einstein condensation of triplets.« less

Unconventional superconductivity in iron pnictides: Magnon mediated pairing

NASA Astrophysics Data System (ADS)

kar, Raskesh; Paul, Bikash Chandra; Misra, Anirban

2018-02-01

We study the phenomenon of unconventional superconductivity in iron pnictides on the basis of localized-itinerant model. In this proposed model, superconductivity arises from the itinerant part of electrons, whereas antiferromagnetism arises from the localized part. The itinerant electrons move over the sea of localized electrons in antiferromagnetic alignment and interact with them resulting in excitation of magnons. We find that triplet pairing of itinerant electrons via magnons is possible in checkerboard antiferromagnetic spin configuration of the substances CaFe2As2 and BaFe2As2 in pure form for umklapp scattering with scattering wave vector Q =(1 , 1) , in the unit of π/a where a being one orthorhombic crystal parameter, which is the nesting vector between two Fermi surfaces. The interaction potential figured out in this way, increases with the decrease in nearest neighbour (NN) exchange couplings. Under ambient pressure, with stripe antiferromagnetic spin configuration, a very small value of coupling constant is obtained which does not give rise to superconductivity. The critical temperature of superconductivity of the substances CaFe2As2 and BaFe2As2 in higher pressure checkerboard antiferromagnetic spin configuration are found to be 12.12 K and 29.95 K respectively which are in agreement with the experimental results.

Non-Abelian S-term dark energy and inflation

NASA Astrophysics Data System (ADS)

Rodríguez, Yeinzon; Navarro, Andrés A.

2018-03-01

We study the role that a cosmic triad in the generalized SU(2) Proca theory, specifically in one of the pieces of the Lagrangian that involves the symmetric version Sμν of the gauge field strength tensor Fμν, has on dark energy and primordial inflation. Regarding dark energy, the triad behaves asymptotically as a couple of radiation perfect fluids whose energy densities are negative for the S term but positive for the Yang-Mills term. This leads to an interesting dynamical fine-tuning mechanism that gives rise to a combined equation of state parameter ω ≃ - 1 and, therefore, to an eternal period of accelerated isotropic expansion for an ample spectrum of initial conditions. Regarding primordial inflation, one of the critical points of the associated dynamical system can describe a prolonged period of isotropic slow-roll inflation sustained by the S term. This period ends up when the Yang-Mills term dominates the energy density leading to the radiation dominated epoch. Unfortunately, in contrast to the dark energy case, the primordial inflation scenario is strongly sensitive to the coupling constants and initial conditions. The whole model, including the other pieces of the Lagrangian that involve Sμν, might evade the recent strong constraints coming from the gravitational wave signal GW170817 and its electromagnetic counterpart GRB 170817A.

Quasi-two-dimensional Bose-Einstein condensation of spin triplets in the dimerized quantum magnet Ba 2 CuSi 2 O 6 Cl 2

DOE PAGES

Okada, Makiko; Tanaka, Hidekazu; Kurita, Nobuyuki; ...

2016-09-20

We synthesized single crystals of composition Ba 2CuSi 2O 6Cl 2 and investigated their quantum magnetic properties. The crystal structure is closely related to that of the quasi-two-dimensional (2D) dimerized magnet BaCuSi 2O 6 also known as Han purple. Ba 2CuSi 2O 6Cl 2 has a singlet ground state with an excitation gap of Δ/k B = 20.8 K. The magnetization curves for two different field directions almost perfectly coincide when normalized by the g factor except for a small jump anomaly for a magnetic field perpendicular to the c axis. The magnetization curve with a nonlinear slope above themore » critical field is in excellent agreement with exact-diagonalization calculations based on a 2D coupled spin-dimer model. Individual exchange constants are also evaluated using density functional theory (DFT). The DFT results demonstrate a 2D exchange network and weak frustration between interdimer exchange interactions, supported by weak spin-lattice coupling implied from our magnetostriction data. Lastly, the magnetic-field-induced spin ordering in Ba 2CuSi 2O 6Cl 2 is described as the quasi-2D Bose-Einstein condensation of triplets.« less

Modeling of Magnetoelastic Nanostructures with a Fully-coupled Mechanical-Micromagnetic Model and Its Applications

NASA Astrophysics Data System (ADS)

Liang, Cheng-Yen

Micromagnetic simulations of magnetoelastic nanostructures traditionally rely on either the Stoner-Wohlfarth model or the Landau-Lifshitz-Gilbert (LLG) model assuming uniform strain (and/or assuming uniform magnetization). While the uniform strain assumption is reasonable when modeling magnetoelastic thin films, this constant strain approach becomes increasingly inaccurate for smaller in-plane nanoscale structures. In this dissertation, a fully-coupled finite element micromagnetic method is developed. The method deals with the micromagnetics, elastodynamics, and piezoelectric effects. The dynamics of magnetization, non-uniform strain distribution, and electric fields are iteratively solved. This more sophisticated modeling technique is critical for guiding the design process of the nanoscale strain-mediated multiferroic elements such as those needed in multiferroic systems. In this dissertation, we will study magnetic property changes (e.g., hysteresis, coercive field, and spin states) due to strain effects in nanostructures. in addition, a multiferroic memory device is studied. The electric-field-driven magnetization switching by applying voltage on patterned electrodes simulation in a nickel memory device is shown in this work. The deterministic control law for the magnetization switching in a nanoring with electric field applied to the patterned electrodes is investigated. Using the patterned electrodes, we show that strain-induced anisotropy is able to be controlled, which changes the magnetization deterministically in a nano-ring.

Sensitivity of measurement-based purification processes to inner interactions

NASA Astrophysics Data System (ADS)

Militello, Benedetto; Napoli, Anna

2018-02-01

The sensitivity of a repeated measurement-based purification scheme to additional undesired couplings is analyzed, focusing on the very simple and archetypical system consisting of two two-level systems interacting with a repeatedly measured one. Several regimes are considered and in the strong coupling limit (i.e., when the coupling constant of the undesired interaction is very large) the occurrence of a quantum Zeno effect is proven to dramatically jeopardize the efficiency of the purification process.

Effects of radial distribution of entropy diffusivity on critical modes of anelastic thermal convection in rotating spherical shells

NASA Astrophysics Data System (ADS)

Sasaki, Youhei; Takehiro, Shin-ichi; Ishiwatari, Masaki; Yamada, Michio

2018-03-01

Linear stability analysis of anelastic thermal convection in a rotating spherical shell with entropy diffusivities varying in the radial direction is performed. The structures of critical convection are obtained in the cases of four different radial distributions of entropy diffusivity; (1) κ is constant, (2) κT0 is constant, (3) κρ0 is constant, and (4) κρ0T0 is constant, where κ is the entropy diffusivity, T0 is the temperature of basic state, and ρ0 is the density of basic state, respectively. The ratio of inner and outer radii, the Prandtl number, the polytropic index, and the density ratio are 0.35, 1, 2, and 5, respectively. The value of the Ekman number is 10-3 or 10-5 . In the case of (1), where the setup is same as that of the anelastic dynamo benchmark (Jones et al., 2011), the structure of critical convection is concentrated near the outer boundary of the spherical shell around the equator. However, in the cases of (2), (3) and (4), the convection columns attach the inner boundary of the spherical shell. A rapidly rotating annulus model for anelastic systems is developed by assuming that convection structure is uniform in the axial direction taking into account the strong effect of Coriolis force. The annulus model well explains the characteristics of critical convection obtained numerically, such as critical azimuthal wavenumber, frequency, Rayleigh number, and the cylindrically radial location of convection columns. The radial distribution of entropy diffusivity, or more generally, diffusion properties in the entropy equation, is important for convection structure, because it determines the distribution of radial basic entropy gradient which is crucial for location of convection columns.

Constant-pH molecular dynamics using stochastic titration

NASA Astrophysics Data System (ADS)

Baptista, António M.; Teixeira, Vitor H.; Soares, Cláudio M.

2002-09-01

A new method is proposed for performing constant-pH molecular dynamics (MD) simulations, that is, MD simulations where pH is one of the external thermodynamic parameters, like the temperature or the pressure. The protonation state of each titrable site in the solute is allowed to change during a molecular mechanics (MM) MD simulation, the new states being obtained from a combination of continuum electrostatics (CE) calculations and Monte Carlo (MC) simulation of protonation equilibrium. The coupling between the MM/MD and CE/MC algorithms is done in a way that ensures a proper Markov chain, sampling from the intended semigrand canonical distribution. This stochastic titration method is applied to succinic acid, aimed at illustrating the method and examining the choice of its adjustable parameters. The complete titration of succinic acid, using constant-pH MD simulations at different pH values, gives a clear picture of the coupling between the trans/gauche isomerization and the protonation process, making it possible to reconcile some apparently contradictory results of previous studies. The present constant-pH MD method is shown to require a moderate increase of computational cost when compared to the usual MD method.

The anomalous yield behavior of fused silica glass

NASA Astrophysics Data System (ADS)

Schill, W.; Heyden, S.; Conti, S.; Ortiz, M.

2018-04-01

We develop a critical-state model of fused silica plasticity on the basis of data mined from molecular dynamics (MD) calculations. The MD data is suggestive of an irreversible densification transition in volumetric compression resulting in permanent, or plastic, densification upon unloading. The MD data also reveals an evolution towards a critical state of constant volume under pressure-shear deformation. The trend towards constant volume is from above, when the glass is overconsolidated, or from below, when it is underconsolidated. We show that these characteristic behaviors are well-captured by a critical state model of plasticity, where the densification law for glass takes the place of the classical consolidation law of granular media and the locus of constant-volume states defines the critical-state line. A salient feature of the critical-state line of fused silica, as identified from the MD data, that renders its yield behavior anomalous is that it is strongly non-convex, owing to the existence of two well-differentiated phases at low and high pressures. We argue that this strong non-convexity of yield explains the patterning that is observed in molecular dynamics calculations of amorphous solids deforming in shear. We employ an explicit and exact rank-2 envelope construction to upscale the microscopic critical-state model to the macroscale. Remarkably, owing to the equilibrium constraint the resulting effective macroscopic behavior is still characterized by a non-convex critical-state line. Despite this lack of convexity, the effective macroscopic model is stable against microstructure formation and defines well-posed boundary-value problems.

Gendered power in cultural contexts: Part I. Immigrant couples.

PubMed

Maciel, Jose A; Van Putten, Zanetta; Knudson-Martin, Carmen

2009-03-01

Immigration is a world-wide phenomenon and practitioners are increasingly called on to work with issues related to it. The authors examine the experience of couples who are immigrants to the United States in regard to gender and power issues. Although the study limited participation to one religious group in order to hold that aspect of culture and gender attitudes constant, the experiences of these couples help to make visible the link between microlevel couple interaction and larger social processes. The results show how the couples manage a delicate balance between the push for gender change and avoiding too much conflict as male power is challenged.

Jahn-Teller effect versus Hund's rule coupling in C60N-

NASA Astrophysics Data System (ADS)

Wehrli, S.; Sigrist, M.

2007-09-01

We propose variational states for the ground state and the low-energy collective rotator excitations in negatively charged C60N- ions (N=1,…,5) . The approach includes the linear electron-phonon coupling and the Coulomb interaction on the same level. The electron-phonon coupling is treated within the effective mode approximation which yields the linear t1u⊗Hg Jahn-Teller problem whereas the Coulomb interaction gives rise to Hund’s rule coupling for N=2,3,4 . The Hamiltonian has accidental SO(3) symmetry which allows an elegant formulation in terms of angular momenta. Trial states are constructed from coherent states and using projection operators onto angular momentum subspaces which results in good variational states for the complete parameter range. The evaluation of the corresponding energies is to a large extent analytical. We use the approach for a detailed analysis of the competition between Jahn-Teller effect and Hund’s rule coupling, which determines the spin state for N=2,3,4 . We calculate the low-spin-high-spin gap for N=2,3,4 as a function of the Hund’s rule coupling constant J . We find that the experimentally measured gaps suggest a coupling constant in the range J=60-80meV . Using a finite value for J , we recalculate the ground state energies of the C60N- ions and find that the Jahn-Teller energy gain is partly counterbalanced by the Hund’s rule coupling. In particular, the ground state energies for N=2,3,4 are almost equal.

Quantum Cause of Gravity Waves and Dark Matter

NASA Astrophysics Data System (ADS)

Goradia, Shantilal; Goradia Team

2016-09-01

Per Einstein's theory mass tells space how to curve and space tells mass how to move. How do they tell''? The question boils down to information created by quantum particles blinking ON and OFF analogous to `Ying and Yang' or some more complex ways that may include dark matter. If not, what creates curvature of space-time? Consciousness, dark matter, quantum physics, uncertainty principle, constants of nature like strong coupling, fine structure constant, cosmological constant introduced by Einstein, information, gravitation etc. are fundamentally consequences of that ONE TOE. Vedic philosophers, who impressed Schrodinger so much, called it ATMA split in the categories of AnuAtma (particle soul), JivAtma (life soul) and ParamAtma (Omnipresent soul) which we relate to quantum physics, biology and cosmology. There is no separate TOE for any one thing. The long range relativistic propagations of the strong and weak couplings of the microscopic black holes in are just gravity waves. What else could they be?

Collective almost synchronisation in complex networks.

PubMed

Baptista, Murilo S; Ren, Hai-Peng; Swarts, Johen C M; Carareto, Rodrigo; Nijmeijer, Henk; Grebogi, Celso

2012-01-01

This work introduces the phenomenon of Collective Almost Synchronisation (CAS), which describes a universal way of how patterns can appear in complex networks for small coupling strengths. The CAS phenomenon appears due to the existence of an approximately constant local mean field and is characterised by having nodes with trajectories evolving around periodic stable orbits. Common notion based on statistical knowledge would lead one to interpret the appearance of a local constant mean field as a consequence of the fact that the behaviour of each node is not correlated to the behaviours of the others. Contrary to this common notion, we show that various well known weaker forms of synchronisation (almost, time-lag, phase synchronisation, and generalised synchronisation) appear as a result of the onset of an almost constant local mean field. If the memory is formed in a brain by minimising the coupling strength among neurons and maximising the number of possible patterns, then the CAS phenomenon is a plausible explanation for it.

Collective Almost Synchronisation in Complex Networks

PubMed Central

Baptista, Murilo S.; Ren, Hai-Peng; Swarts, Johen C. M.; Carareto, Rodrigo; Nijmeijer, Henk; Grebogi, Celso

2012-01-01

This work introduces the phenomenon of Collective Almost Synchronisation (CAS), which describes a universal way of how patterns can appear in complex networks for small coupling strengths. The CAS phenomenon appears due to the existence of an approximately constant local mean field and is characterised by having nodes with trajectories evolving around periodic stable orbits. Common notion based on statistical knowledge would lead one to interpret the appearance of a local constant mean field as a consequence of the fact that the behaviour of each node is not correlated to the behaviours of the others. Contrary to this common notion, we show that various well known weaker forms of synchronisation (almost, time-lag, phase synchronisation, and generalised synchronisation) appear as a result of the onset of an almost constant local mean field. If the memory is formed in a brain by minimising the coupling strength among neurons and maximising the number of possible patterns, then the CAS phenomenon is a plausible explanation for it. PMID:23144851

Localization on Quantum Graphs with Random Vertex Couplings

NASA Astrophysics Data System (ADS)

Klopp, Frédéric; Pankrashkin, Konstantin

2008-05-01

We consider Schrödinger operators on a class of periodic quantum graphs with randomly distributed Kirchhoff coupling constants at all vertices. We obtain necessary conditions for localization on quantum graphs in terms of finite volume criteria for some energy-dependent discrete Hamiltonians. These conditions hold in the strong disorder limit and at the spectral edges.

Exploration of two-enzyme coupled catalysis system using scanning electrochemical microscopy.

PubMed

Wu, Zeng-Qiang; Jia, Wen-Zhi; Wang, Kang; Xu, Jing-Juan; Chen, Hong-Yuan; Xia, Xing-Hua

2012-12-18

In biological metabolism, a given metabolic process usually occurs via a group of enzymes working together in sequential pathways. To explore the metabolism mechanism requires the understanding of the multienzyme coupled catalysis systems. In this paper, an approach has been proposed to study the kinetics of a two-enzyme coupled reaction using SECM combining numerical simulations. Acetylcholine esterase and choline oxidase are immobilized on cysteamine self-assembled monolayers on tip and substrate gold electrodes of SECM via electrostatic interactions, respectively. The reaction kinetics of this two-enzyme coupled system upon various separation distance precisely regulated by SECM are measured. An overall apparent Michaelis-Menten constant of this enzyme cascade is thus measured as 2.97 mM at an optimal tip-substrate gap distance of 18 μm. Then, a kinetic model of this enzyme cascade is established for evaluating the kinetic parameters of individual enzyme by using the finite element method. The simulated results demonstrate the choline oxidase catalytic reaction is the rate determining step of this enzyme cascade. The Michaelis-Menten constant of acetylcholine esterase is evaluated as 1.8 mM. This study offers a promising approach to exploring mechanism of other two-enzyme coupled reactions in biological system and would promote the development of biosensors and enzyme-based logic systems.

Strong-interaction-mediated critical coupling at two distinct frequencies.

PubMed

Gupta, S Dutta

2007-06-01

I study a multilayered medium consisting of a metal-dielectric composite film, a spacer layer, and a dielectric Bragg reflector. I demonstrate a greater flexibility over the critical coupling phenomenon [Tischler et al., Opt. Lett. 31, 2045 (2006)], whereby nearly all the incident light energy is absorbed by the composite film through suppression of both transmission and reflection from the structure. For a larger volume fraction of the metal inclusions, strong light-matter coupling is shown to lead to almost total absorption at two distinct frequencies.

Observation of a Moderate Strength Interaction of Hydrogen with a Coinage Metal Halide: the Rotational Spectrum and Structure of the {p}{-H}_2{-CuCl} and {o}{-H}_2{-CuCl} Complexes

NASA Astrophysics Data System (ADS)

Pickett, Herbert M.; Obenchain, Daniel A.; Grubbs, G. S. Grubbs, Ii; Novick, Stewart E.

2013-06-01

Rotational transitions of the p-H_2-CuCl and o-H_2-CuCl have been observed on a laser ablation equipped FTMW cavity instrument. Computational studies preformed using the APFD density functional and MP2 level of theory were used to predict the structure of the p-H_2-CuCl. Measurements from the J=1-0 to the J=3-2 transitions were used to determine the rotational constants, centrifugal distortion constants, and quadrupole coupling constants for multiple isotopologues of the p-H_2-CuCl species. Similar constants, including spin-spin coupling constants, have also been determined for the o-H_2-CuCl species for the J=2-1 and the J=3-2 transitions. The eQq of the copper in p-H_2-^{63}Cu^{35}Cl was found to be 52.058(2) MHz, a change from the monomer ^{63}Cu^{35}Cl value of 16.1712(24) MHz. A. Austin, G. A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalmani, and K. J. Throssell. Chem. Theor. Comp. 8 (2012) 4989. K. D. Hensel, C. Styger, W. Jager, A. J. Merer, and M. C. L. Gerry, J. Chem. Phys. 99(1993) 3320.

Surface critical behavior of thin Ising films at the ‘special point’

NASA Astrophysics Data System (ADS)

Moussa, Najem; Bekhechi, Smaine

2003-03-01

The critical surface phenomena of a magnetic thin Ising film is studied using numerical Monte-Carlo method based on Wolff cluster algorithm. With varying the surface coupling, js= Js/ J, the phase diagram exhibits a special surface coupling jsp at which all the films have a unique critical temperature Tc for an arbitrary thickness n. In spite of this, the critical exponent of the surface magnetization at the special point is found to increase with n. Moreover, non-universal features as well as dimensionality crossover from two- to three-dimensional behavior are found at this point.

Blue copper model complexes with distorted tetragonal geometry acting as effective electron-transfer mediators in dye-sensitized solar cells.

PubMed

Hattori, Shigeki; Wada, Yuji; Yanagida, Shozo; Fukuzumi, Shunichi

2005-07-06

The electron self-exchange rate constants of blue copper model complexes, [(-)-sparteine-N,N'](maleonitriledithiolato-S,S')copper ([Cu(SP)(mmt)])(0/)(-), bis(2,9-dimethy-1,10-phenanthroline)copper ([Cu(dmp)(2)](2+/+)), and bis(1,10-phenanthroline)copper ([Cu(phen)(2)](2+/+)) have been determined from the rate constants of electron transfer from a homologous series of ferrocene derivatives to the copper(II) complexes in light of the Marcus theory of electron transfer. The resulting electron self-exchange rate constant increases in the order: [Cu(phen)(2)](2+/+) < [Cu(SP)(mmt)](0/)(-) < [Cu(dmp)(2)](2+/+), in agreement with the order of the smaller structural change between the copper(II) and copper(I) complexes due to the distorted tetragonal geometry. The dye-sensitized solar cells (DSSC) were constructed using the copper complexes as redox couples to compare the photoelectrochemical responses with those using the conventional I(3)(-)/I(-) couple. The light energy conversion efficiency (eta) values under illumination of simulated solar light irradiation (100 mW/cm(2)) of DSSCs using [Cu(phen)(2)](2+/+), [Cu(dmp)(2)](2+/+), and [Cu(SP)(mmt)](0/)(-) were recorded as 0.1%, 1.4%, and 1.3%, respectively. The maximum eta value (2.2%) was obtained for a DSSC using the [Cu(dmp)(2)](2+/+) redox couple under the light irradiation of 20 mW/cm(2) intensity, where a higher open-circuit voltage of the cell was attained as compared to that of the conventional I(3)(-)/I(-) couple.

Microwave fidelity studies by varying antenna coupling

NASA Astrophysics Data System (ADS)

Köber, B.; Kuhl, U.; Stöckmann, H.-J.; Gorin, T.; Savin, D. V.; Seligman, T. H.

2010-09-01

The fidelity decay in a microwave billiard is considered, where the coupling to an attached antenna is varied. The resulting quantity, coupling fidelity, is experimentally studied for three different terminators of the varied antenna: a hard-wall reflection, an open wall reflection, and a 50Ω load, corresponding to a totally open channel. The model description in terms of an effective Hamiltonian with a complex coupling constant is given. Quantitative agreement is found with the theory obtained from a modified VWZ approach [J. J. M. Verbaarschot , Phys. Rep. 129, 367 (1985)10.1016/0370-1573(85)90070-5].

Numerical Analysis of a Class of THM Coupled Model for Porous Materials

NASA Astrophysics Data System (ADS)

Liu, Tangwei; Zhou, Jingying; Lu, Hongzhi

2018-01-01

We consider the coupled models of the Thermo-hydro-mechanical (THM) problem for porous materials which arises in many engineering applications. Firstly, mathematical models of the THM coupled problem for porous materials were discussed. Secondly, for different cases, some numerical difference schemes of coupled model were constructed, respectively. Finally, aassuming that the original water vapour effect is neglectable and that the volume fraction of liquid phase and the solid phase are constants, the nonlinear equations can be reduced to linear equations. The discrete equations corresponding to the linear equations were solved by the Arnodli method.

Experimental investigation of yawing-rolling coupling effects on unsteady aerodynamic characteristics of an aircraft

NASA Astrophysics Data System (ADS)

Shen, Lin; Huang, Da; Wu, Genxing

2018-05-01

In this paper, an aircraft model was tested in the wind tunnel with different degrees of yaw-roll coupling at different angles of attack. The dynamic increments of yawing and rolling moments are compared to study the coupling effects on damping characteristics. The characteristic time constants are calculated to study the changes of flow field structure related to coupling ratios. The damping characteristics and time lag effects of aerodynamic loads calculated by dynamic derivative method are also compared with experimental results to estimate the applicability of linear superposition principle at large angles of attack.

Electron-phonon superconductivity in YIn3

NASA Astrophysics Data System (ADS)

Billington, D.; Llewellyn-Jones, T. M.; Maroso, G.; Dugdale, S. B.

2013-08-01

First-principles calculations of the electron-phonon coupling were performed on the cubic intermetallic compound YIn3. The electron-phonon coupling constant was found to be λep = 0.42. Using the Allen-Dynes formula with a Coulomb pseudopotential of μ* = 0.10, a Tc of approximately 0.77 K is obtained which is reasonably consistent with the experimentally observed temperature (between 0.8 and 1.1 K). The results indicate that conventional electron-phonon coupling is capable of producing the superconductivity in this compound.

Quantum phase transitions in effective spin-ladder models for graphene zigzag nanoribbons

NASA Astrophysics Data System (ADS)

Koop, Cornelie; Wessel, Stefan

2017-10-01

We examine the magnetic correlations in quantum spin models that were derived recently as effective low-energy theories for electronic correlation effects on the edge states of graphene nanoribbons. For this purpose, we employ quantum Monte Carlo simulations to access the large-distance properties, accounting for quantum fluctuations beyond mean-field-theory approaches to edge magnetism. For certain chiral nanoribbons, antiferromagnetic interedge couplings were previously found to induce a gapped quantum disordered ground state of the effective spin model. We find that the extended nature of the intraedge couplings in the effective spin model for zigzag nanoribbons leads to a quantum phase transition at a large, finite value of the interedge coupling. This quantum critical point separates the quantum disordered region from a gapless phase of stable edge magnetism at weak intraedge coupling, which includes the ground states of spin-ladder models for wide zigzag nanoribbons. To study the quantum critical behavior, the effective spin model can be related to a model of two antiferromagnetically coupled Haldane-Shastry spin-half chains with long-ranged ferromagnetic intrachain couplings. The results for the critical exponents are compared also to several recent renormalization-group calculations for related long-ranged interacting quantum systems.

Global limits and interference patterns in dark matter direct detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Catena, Riccardo; Gondolo, Paolo

2015-08-13

We compare the general effective theory of one-body dark matter nucleon interactions to current direct detection experiments in a global multidimensional statistical analysis. We derive exclusion limits on the 28 isoscalar and isovector coupling constants of the theory, and show that current data place interesting constraints on dark matter-nucleon interaction operators usually neglected in this context. We characterize the interference patterns that can arise in dark matter direct detection from pairs of dark matter-nucleon interaction operators, or from isoscalar and isovector components of the same operator. We find that commonly neglected destructive interference effects weaken standard direct detection exclusion limitsmore » by up to one order of magnitude in the coupling constants.« less

Global limits and interference patterns in dark matter direct detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Catena, Riccardo; Gondolo, Paolo, E-mail: riccardo.catena@theorie.physik.uni-goettingen.de, E-mail: paolo.gondolo@utah.edu

2015-08-01

We compare the general effective theory of one-body dark matter nucleon interactions to current direct detection experiments in a global multidimensional statistical analysis. We derive exclusion limits on the 28 isoscalar and isovector coupling constants of the theory, and show that current data place interesting constraints on dark matter-nucleon interaction operators usually neglected in this context. We characterize the interference patterns that can arise in dark matter direct detection from pairs of dark matter-nucleon interaction operators, or from isoscalar and isovector components of the same operator. We find that commonly neglected destructive interference effects weaken standard direct detection exclusion limitsmore » by up to one order of magnitude in the coupling constants.« less

Reaction diffusion in the nickel-chromium-aluminum and cobalt-chromium-aluminum systems

NASA Technical Reports Server (NTRS)

Levine, S. R.

1977-01-01

The effects of MCrAl coating-substrate interdiffusion on oxidation life and the general mutliphase, multicomponent diffusion problem were examined. Semi-infinite diffusion couples that had sources representing coatings and sinks representing gas turbine alloys were annealed at 1,000, 1,095, 1,150, or 1,205 C for as long as 500 hours. The source and sink aluminum and chromium contents and the base metal (cobalt or nickel) determined the parabolic diffusion rate constants of the couples and predicted finite coating lives. The beta source strength concept provided a method (1) for correlating beta recession rate constants with composition; (2) for determining reliable average total, diffusion, and constitutional activation energies; and (3) for calculating interdiffusion coefficients.

Cooperative effect of random and time-periodic coupling strength on synchronization transitions in one-way coupled neural system: mean field approach.

PubMed

Jiancheng, Shi; Min, Luo; Chusheng, Huang

2017-08-01

The cooperative effect of random coupling strength and time-periodic coupling strengh on synchronization transitions in one-way coupled neural system has been investigated by mean field approach. Results show that cooperative coupling strength (CCS) plays an active role for the enhancement of synchronization transitions. There exist an optimal frequency of CCS which makes the system display the best CCS-induced synchronization transitions, a critical frequency of CCS which can not further affect the CCS-induced synchronization transitions, and a critical amplitude of CCS which can not occur the CCS-induced synchronization transitions. Meanwhile, noise intensity plays a negative role for the CCS-induced synchronization transitions. Furthermore, it is found that the novel CCS amplitude-induced synchronization transitions and CCS frequency-induced synchronization transitions are found.

Potts-model formulation of the random resistor network

NASA Astrophysics Data System (ADS)

Harris, A. B.; Lubensky, T. C.

1987-05-01

The randomly diluted resistor network is formulated in terms of an n-replicated s-state Potts model with a spin-spin coupling constant J in the limit when first n, then s, and finally 1/J go to zero. This limit is discussed and to leading order in 1/J the generalized susceptibility is shown to reproduce the results of the accompanying paper where the resistor network is treated using the xy model. This Potts Hamiltonian is converted into a field theory by the usual Hubbard-Stratonovich transformation and thereby a renormalization-group treatment is developed to obtain the corrections to the critical exponents to first order in ɛ=6-d, where d is the spatial dimensionality. The recursion relations are shown to be the same as for the xy model. Their detailed analysis (given in the accompanying paper) gives the resistance crossover exponent as φ1=1+ɛ/42, and determines the critical exponent, t for the conductivity of the randomly diluted resistor network at concentrations, p, just above the percolation threshold: t=(d-2)ν+φ1, where ν is the critical exponent for the correlation length at the percolation threshold. These results correct previously accepted results giving φ=1 to all orders in ɛ. The new result for φ1 removes the paradox associated with the numerical result that t>1 for d=2, and also shows that the Alexander-Orbach conjecture, while numerically quite accurate, is not exact, since it disagrees with the ɛ expansion.

On parasupersymmetric oscillators and relativistic vector mesons in constant magnetic fields

NASA Technical Reports Server (NTRS)

Debergh, Nathalie; Beckers, Jules

1995-01-01

Johnson-Lippmann considerations on oscillators and their connection with the minimal coupling schemes are visited in order to introduce a new Sakata-Taketani equation describing vector mesons in interaction with a constant magnetic field. This new proposal, based on a specific parasupersymmetric oscillator-like system, is characterized by real energies as opposed to previously pointed out relativistic equations corresponding to this interacting context.

Turbine blade having a constant thickness airfoil skin

DOEpatents

Marra, John J

2012-10-23

A turbine blade is provided for a gas turbine comprising: a support structure comprising a base defining a root of the blade and a framework extending radially outwardly from the base, and an outer skin coupled to the support structure framework. The skin has a generally constant thickness along substantially the entire radial extent thereof. The framework and the skin define an airfoil of the blade.

Current and future constraints on extended Bekenstein-type models for a varying fine-structure constant

NASA Astrophysics Data System (ADS)

Alves, C. S.; Leite, A. C. O.; Martins, C. J. A. P.; Silva, T. A.; Berge, S. A.; Silva, B. S. A.

2018-01-01

There is a growing interest in astrophysical tests of the stability of dimensionless fundamental couplings, such as the fine-structure constant α , as an optimal probe of new physics. The imminent arrival of the ESPRESSO spectrograph will soon enable significant gains in the precision and accuracy of these tests and widen the range of theoretical models that can be tightly constrained. Here we illustrate this by studying proposed extensions of the Bekenstein-type models for the evolution of α that allow different couplings of the scalar field to both dark matter and dark energy. We use a combination of current astrophysical and local laboratory data (from tests with atomic clocks) to show that these couplings are constrained to parts per million level, with the constraints being dominated by the atomic clocks. We also quantify the expected improvements from ESPRESSO and other future spectrographs, and briefly discuss possible observational strategies, showing that these facilities can improve current constraints by more than an order of magnitude.

Spin polarized photons from an axially charged plasma at weak coupling: Complete leading order

DOE PAGES

Mamo, Kiminad A.; Yee, Ho-Ung

2016-03-24

In the presence of (approximately conserved) axial charge in the QCD plasma at finite temperature, the emitted photons are spin aligned, which is a unique P- and CP-odd signature of axial charge in the photon emission observables. We compute this “P-odd photon emission rate” in a weak coupling regime at a high temperature limit to complete leading order in the QCD coupling constant: the leading log as well as the constant under the log. As in the P-even total emission rate in the literature, the computation of the P-odd emission rate at leading order consists of three parts: (1) Comptonmore » and pair annihilation processes with hard momentum exchange, (2) soft t- and u-channel contributions with hard thermal loop resummation, (3) Landau-Pomeranchuk-Migdal resummation of collinear bremsstrahlung and pair annihilation. In conclusion, we present analytical and numerical evaluations of these contributions to our P-odd photon emission rate observable.« less

The vanishing limit of the square-well fluid: The adhesive hard-sphere model as a reference system

NASA Astrophysics Data System (ADS)

Largo, J.; Miller, M. A.; Sciortino, F.

2008-04-01

We report a simulation study of the gas-liquid critical point for the square-well potential, for values of well width δ as small as 0.005 times the particle diameter σ. For small δ, the reduced second virial coefficient at the critical point B2*c is found to depend linearly on δ. The observed weak linear dependence is not sufficient to produce any significant observable effect if the critical temperature Tc is estimated via a constant B2*c assumption, due to the highly nonlinear transformation between B2*c and Tc. This explains the previously observed validity of the law of corresponding states. The critical density ρc is also found to be constant when measured in units of the cube of the average distance between two bonded particles (1+0.5δ)σ. The possibility of describing the δ →0 dependence with precise functional forms provides improved accurate estimates of the critical parameters of the adhesive hard-sphere model.

The vanishing limit of the square-well fluid: the adhesive hard-sphere model as a reference system.

PubMed

Largo, J; Miller, M A; Sciortino, F

2008-04-07

We report a simulation study of the gas-liquid critical point for the square-well potential, for values of well width delta as small as 0.005 times the particle diameter sigma. For small delta, the reduced second virial coefficient at the critical point B2*c is found to depend linearly on delta. The observed weak linear dependence is not sufficient to produce any significant observable effect if the critical temperature Tc is estimated via a constant B2*c assumption, due to the highly nonlinear transformation between B2*c and Tc. This explains the previously observed validity of the law of corresponding states. The critical density rho c is also found to be constant when measured in units of the cube of the average distance between two bonded particles (1+0.5 delta)sigma. The possibility of describing the delta-->0 dependence with precise functional forms provides improved accurate estimates of the critical parameters of the adhesive hard-sphere model.

Microwave Spectrum, Structure, and Nuclear Quadrupole Coupling Constants of 1-Bromo-1-fluoroethane.

PubMed

Tatamitani; Kuwano; Fuchigami; Oe; Ogata

1999-08-01

The microwave spectrum of 1-bromo-1-fluoroethane, CHBrF-CH(3) and CHBrF-CH(2)D ((79/81)Br), has been studied for the first time from 8 to 41 GHz. A least-squares analysis of the observed a- and b-type transition frequencies gave rotational and centrifugal distortion constants and components of the bromine nuclear quadrupole coupling constant tensor in the principal axes system as follows: A = 8979.428(5) MHz, B = 2883.898(3) MHz, C = 2310.535(3) MHz, Delta(J) = 0.74(2) kHz, Delta(JK) = 2.49(3) kHz, Delta(K) = 5.3(5) kHz, delta(J) = 0.146(1) kHz, delta(K) = 2.75(4) kHz, chi(aa) = 493.49(29) MHz, chi(bb) - chi(cc) = -38.89(11) MHz, and ||chi(ab) || = 161.8(28) MHz for the CH(79)BrF-CH(3) species; A = 8979.257(5) MHz, B = 2859.072(3) MHz, C = 2294.572(3), Delta(J) = 0.76(2) kHz, Delta(JK) = 2.51(3) kHz, Delta(K) = 4.5(4) kHz, delta(J) = 0.145(1) kHz, delta(K) = 2.70(4) kHz, chi(aa) = 412.42(27) MHz, chi(bb) - chi(cc) = -32.56 (11) MHz, and ||chi(ab) || = 133.3(3) MHz for the CH(81)BrF-CH(3) species. The structural parameters are calculated from the 24 observed rotational constants, and electronic properties of the carbon-bromine bond in 1-bromo-1-fluoroethane are evaluated from the observed nuclear quadrupole coupling constants. These molecular properties are compared with those of other related molecules. The molecular structure of 1-bromo-1-fluoroethane is found to be very close to that of 1,1-difluoroethane except for the C-Br bond. Copyright 1999 Academic Press.

Microwave Spectrum, Structure, and Nuclear Quadrupole Coupling Constants of 1-Bromo-1-fluoroethane

NASA Astrophysics Data System (ADS)

Tatamitani, Yoshio; Kuwano, Susumu; Fuchigami, Kiyokatu; Oe, Sumio; Ogata, Teruhiko

1999-08-01

The microwave spectrum of 1-bromo-1-fluoroethane, CHBrF-CH3 and CHBrF-CH2D (79/81Br), has been studied for the first time from 8 to 41 GHz. A least-squares analysis of the observed a- and b-type transition frequencies gave rotational and centrifugal distortion constants and components of the bromine nuclear quadrupole coupling constant tensor in the principal axes system as follows: A = 8979.428(5) MHz, B = 2883.898(3) MHz, C = 2310.535(3) MHz, ΔJ = 0.74(2) kHz, ΔJK = 2.49(3) kHz, ΔK = 5.3(5) kHz, δJ = 0.146(1) kHz, δK = 2.75(4) kHz, χaa = 493.49(29) MHz, χbb - χcc = -38.89(11) MHz, and ‖χab‖ = 161.8(28) MHz for the CH79BrF-CH3 species; A = 8979.257(5) MHz, B = 2859.072(3) MHz, C = 2294.572(3), ΔJ = 0.76(2) kHz, ΔJK = 2.51(3) kHz, ΔK = 4.5(4) kHz, δJ = 0.145(1) kHz, δK = 2.70(4) kHz, χaa = 412.42(27) MHz, χbb - χcc = -32.56 (11) MHz, and ‖χab‖ = 133.3(3) MHz for the CH81BrF-CH3 species. The structural parameters are calculated from the 24 observed rotational constants, and electronic properties of the carbon-bromine bond in 1-bromo-1-fluoroethane are evaluated from the observed nuclear quadrupole coupling constants. These molecular properties are compared with those of other related molecules. The molecular structure of 1-bromo-1-fluoroethane is found to be very close to that of 1,1-difluoroethane except for the C-Br bond.

A variational theory of Hall effect of Anderson lattice model: Application to colossal magnetoresistance manganites (Re1-x Ax MnO3)

NASA Astrophysics Data System (ADS)

Panwar, Sunil; Kumar, Vijay; Singh, Ishwar

2017-10-01

An anomalous Hall constant RH has been observed in various rare earth manganites doped with alkaline earths namely Re1-xAxMnO3 (where Re = La, Pr, Nd etc., and A = Ca, Sr, Ba etc.) which exhibit colossal magnetoresistance (CMR), metal- insulator transition and many other poorly understood phenomena. We show that this phenomenon of anomalous Hall constant can be understood using two band (ℓ-b) Anderson lattice model Hamiltonian alongwith (ℓ-b) hybridization recently studied by us for manganites in the strong electron-lattice Jahn-Teller (JT) coupling regime an approach similar to the two - fluid models. We use a variational method in this work to study the temperature variation of Hall constant RH (T) in these compounds. We have already used this variational method to study the zero field electrical resistivity ρ (T) and magnetic susceptibility of doped CMR manganites. In the present study, we find that the Hall constant RH (T) reduces with increasing magnetic field parameters h&m and the metal-insulator transition temperature (Tρ) shifts towards higher temperature region. We have also observed the role of the model parameters e.g. local Coulomb repulsion U, Hund's rule coupling JH between eg spins and t2g spins, ferromagnetic nearest neighbor exchange coupling JF between t2g core spins and hybridization Vk between ℓ-polarons and d-electrons on Hall constant RH (T) of these materials at different magnetic fields. Here we find that RH (T) for a particular value of h and m shows a rapid initial increase, followed by a sharp peak at low temperature say 50 K in our case and a slow decrease at high temperatures, resembling with the key feature of many CMR compounds like La0.8Ba0.2 MnO3.The magnitude of RH (T) reduces and the anomaly (sharp peak) in RH becomes broader and shifts towards higher temperature region on increasing Vk or JH or doping x and even vanishes on further increasing these parameters. Our results of anomalous Hall constant (RH) have same qualitative behavior as the zero-field electrical resistivity. Moreover Hall Constant (RH) shows positive values indicating that the carriers in these manganites are holes.

Correlated disorder in the Kuramoto model: Effects on phase coherence, finite-size scaling, and dynamic fluctuations.

PubMed

Hong, Hyunsuk; O'Keeffe, Kevin P; Strogatz, Steven H

2016-10-01

We consider a mean-field model of coupled phase oscillators with quenched disorder in the natural frequencies and coupling strengths. A fraction p of oscillators are positively coupled, attracting all others, while the remaining fraction 1-p are negatively coupled, repelling all others. The frequencies and couplings are deterministically chosen in a manner which correlates them, thereby correlating the two types of disorder in the model. We first explore the effect of this correlation on the system's phase coherence. We find that there is a critical width γ c in the frequency distribution below which the system spontaneously synchronizes. Moreover, this γ c is independent of p. Hence, our model and the traditional Kuramoto model (recovered when p = 1) have the same critical width γ c . We next explore the critical behavior of the system by examining the finite-size scaling and the dynamic fluctuation of the traditional order parameter. We find that the model belongs to the same universality class as the Kuramoto model with deterministically (not randomly) chosen natural frequencies for the case of p < 1.

Anti-PT symmetry in dissipatively coupled optical systems

NASA Astrophysics Data System (ADS)

Yang, Fan; Liu, Yong-Chun; You, Li

2017-11-01

We show that anti-PT symmetry can be realized in dissipatively coupled optical systems. Its emergence gives rise to spontaneous phase transitions for the guided and localized photonic eigenmodes in the waveguide and cavity systems studied, respectively. As a ubiquitous feature we demonstrate that constant refraction [analogous to unit refraction in [Nat. Phys. 12, 1139 (2016), 10.1038/nphys3842

On the implementation of the spherical collapse model for dark energy models

NASA Astrophysics Data System (ADS)

Pace, Francesco; Meyer, Sven; Bartelmann, Matthias

2017-10-01

In this work we review the theory of the spherical collapse model and critically analyse the aspects of the numerical implementation of its fundamental equations. By extending a recent work by [1], we show how different aspects, such as the initial integration time, the definition of constant infinity and the criterion for the extrapolation method (how close the inverse of the overdensity has to be to zero at the collapse time) can lead to an erroneous estimation (a few per mill error which translates to a few percent in the mass function) of the key quantity in the spherical collapse model: the linear critical overdensity δc, which plays a crucial role for the mass function of halos. We provide a better recipe to adopt in designing a code suitable to a generic smooth dark energy model and we compare our numerical results with analytic predictions for the EdS and the ΛCDM models. We further discuss the evolution of δc for selected classes of dark energy models as a general test of the robustness of our implementation. We finally outline which modifications need to be taken into account to extend the code to more general classes of models, such as clustering dark energy models and non-minimally coupled models.

On the implementation of the spherical collapse model for dark energy models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pace, Francesco; Meyer, Sven; Bartelmann, Matthias, E-mail: francesco.pace@manchester.ac.uk, E-mail: sven.meyer@uni-heidelberg.de, E-mail: bartelmann@uni-heidelberg.de

In this work we review the theory of the spherical collapse model and critically analyse the aspects of the numerical implementation of its fundamental equations. By extending a recent work by [1], we show how different aspects, such as the initial integration time, the definition of constant infinity and the criterion for the extrapolation method (how close the inverse of the overdensity has to be to zero at the collapse time) can lead to an erroneous estimation (a few per mill error which translates to a few percent in the mass function) of the key quantity in the spherical collapsemore » model: the linear critical overdensity δ{sub c}, which plays a crucial role for the mass function of halos. We provide a better recipe to adopt in designing a code suitable to a generic smooth dark energy model and we compare our numerical results with analytic predictions for the EdS and the ΛCDM models. We further discuss the evolution of δ{sub c} for selected classes of dark energy models as a general test of the robustness of our implementation. We finally outline which modifications need to be taken into account to extend the code to more general classes of models, such as clustering dark energy models and non-minimally coupled models.« less

Signatures of van der Waals binding: A coupling-constant scaling analysis

NASA Astrophysics Data System (ADS)

Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per

2018-02-01

The van der Waals (vdW) density functional (vdW-DF) method [Rep. Prog. Phys. 78, 066501 (2015), 10.1088/0034-4885/78/6/066501] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term Ecnl, which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in a fully interacting materials system, it is necessary to also account for associated kinetic-correlation energy effects. Here, we present a coupling-constant scaling analysis, which permits us to compute the kinetic-correlation energy Tcnl that is specific to the vdW-DF account of nonlocal correlations. We thus provide a more complete spatially resolved analysis of the electrodynamical-coupling nature of nonlocal-correlation binding, including vdW attraction, in both covalently and noncovalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. Furthermore, our mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.

Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds.

PubMed

Moncho, Salvador; Autschbach, Jochen

2010-01-12

A benchmark study for relativistic density functional calculations of NMR spin-spin coupling constants has been performed. The test set contained 47 complexes with heavy metal atoms (W, Pt, Hg, Tl, Pb) with a total of 88 coupling constants involving one or two heavy metal atoms. One-, two-, three-, and four-bond spin-spin couplings have been computed at different levels of theory (nonhybrid vs hybrid DFT, scalar vs two-component relativistic). The computational model was based on geometries fully optimized at the BP/TZP scalar relativistic zeroth-order regular approximation (ZORA) and the conductor-like screening model (COSMO) to include solvent effects. The NMR computations also employed the continuum solvent model. Computations in the gas phase were performed in order to assess the importance of the solvation model. The relative median deviations between various computational models and experiment were found to range between 13% and 21%, with the highest-level computational model (hybrid density functional computations including scalar plus spin-orbit relativistic effects, the COSMO solvent model, and a Gaussian finite-nucleus model) performing best.

Single-mode laser studies: Design and performance of a fixed-wave length source and coupling of lasers to thin-film optical waveguides

NASA Technical Reports Server (NTRS)

Ladany, I.; Hammer, J. M.

1980-01-01

A module developed for the generation of a stable single wavelength to be used for a fiber optic multiplexing scheme is described. The laser is driven with RZ pulses, and the temperature is stabilized thermoelectrically. The unit is capable of maintaining a fixed wavelength within about 6 A as the pulse duty cycle is changed between 0 and 100 percent. This is considered the most severe case, and much tighter tolerances are obtainable for constant input power coding schemes. Using a constricted double heterostructure laser, a wavelength shift of 0.083 A mA is obtained due to laser self-heating by a dc driving current. The thermoelectric unit is capable of maintaining a constant laser heat-sink temperature within 0.02 C. In addition, miniature lenses and couplers are described which allow efficient coupling of single wavelength modes of junction lasers to thin film optical waveguides. The design of the miniature cylinder lenses and the prism coupling techniques allow 2 mW of single wavelength mode junction laser light to b coupled into thin film waveguides using compact assemblies. Selective grating couplers are also studied.

Couple stress fluid flow in a rotating channel with peristalsis

NASA Astrophysics Data System (ADS)

Abd elmaboud, Y.; Abdelsalam, Sara I.; Mekheimer, Kh. S.

2018-04-01

This article describes a new model for obtaining closed-form semi-analytical solutions of peristaltic flow induced by sinusoidal wave trains propagating with constant speed on the walls of a two-dimensional rotating infinite channel. The channel rotates with a constant angular speed about the z - axis and is filled with couple stress fluid. The governing equations of the channel deformation and the flow rate inside the channel are derived using the lubrication theory approach. The resulting equations are solved, using the homotopy perturbation method (HPM), for exact solutions to the longitudinal velocity distribution, pressure gradient, flow rate due to secondary velocity, and pressure rise per wavelength. The effect of various values of physical parameters, such as, Taylor's number and couple stress parameter, together with some interesting features of peristaltic flow are discussed through graphs. The trapping phenomenon is investigated for different values of parameters under consideration. It is shown that Taylor's number and the couple stress parameter have an increasing effect on the longitudinal velocity distribution till half of the channel, on the flow rate due to secondary velocity, and on the number of closed streamlines circulating the bolus.

The oxygen paradox of neurovascular coupling

PubMed Central

Leithner, Christoph; Royl, Georg

2014-01-01

The coupling of cerebral blood flow (CBF) to neuronal activity is well preserved during evolution. Upon changes in the neuronal activity, an incompletely understood coupling mechanism regulates diameter changes of supplying blood vessels, which adjust CBF within seconds. The physiologic brain tissue oxygen content would sustain unimpeded brain function for only 1 second if continuous oxygen supply would suddenly stop. This suggests that the CBF response has evolved to balance oxygen supply and demand. Surprisingly, CBF increases surpass the accompanying increases of cerebral metabolic rate of oxygen (CMRO2). However, a disproportionate CBF increase may be required to increase the concentration gradient from capillary to tissue that drives oxygen delivery. However, the brain tissue oxygen content is not zero, and tissue pO2 decreases could serve to increase oxygen delivery without a CBF increase. Experimental evidence suggests that CMRO2 can increase with constant CBF within limits and decreases of baseline CBF were observed with constant CMRO2. This conflicting evidence may be viewed as an oxygen paradox of neurovascular coupling. As a possible solution for this paradox, we hypothesize that the CBF response has evolved to safeguard brain function in situations of moderate pathophysiological interference with oxygen supply. PMID:24149931

New limits on coupled dark energy model after Planck 2015

NASA Astrophysics Data System (ADS)

Li, Hang; Yang, Weiqiang; Wu, Yabo; Jiang, Ying

2018-06-01

We used the Planck 2015 cosmic microwave background anisotropy, baryon acoustic oscillation, type-Ia supernovae, redshift-space distortions, and weak gravitational lensing to test the model parameter space of coupled dark energy. We assumed the constant and time-varying equation of state parameter for dark energy, and treated dark matter and dark energy as the fluids whose energy transfer was proportional to the combined term of the energy densities and equation of state, such as Q = 3 Hξ(1 +wx) ρx and Q = 3 Hξ [ 1 +w0 +w1(1 - a) ] ρx, the full space of equation of state could be measured when we considered the term (1 +wx) in the energy exchange. According to the joint observational constraint, the results showed that wx = - 1.006-0.027+0.047 and ξ = 0.098-0.098>+0.026 for coupled dark energy with a constant equation of state, w0 = -1.076-0.076+0.085, w1 = - 0.069-0.319+0.361, and ξ = 0.210-0.210+0.048 for a variable equation of state. We did not get any clear evidence for the coupling in the dark fluids at 1 σ region.

Load positioning system with gravity compensation

NASA Technical Reports Server (NTRS)

Hollow, R. H.

1984-01-01

A load positioning system with gravity compensation has a servomotor, position sensing feedback potentiometer and velocity sensing tachometer in a conventional closed loop servo arrangement to cause a lead screw and a ball nut to vertically position a load. Gravity compensating components comprise the DC motor, gears, which couple torque from the motor to the lead screw, and constant current power supply. The constant weight of the load applied to the lead screw via the ball nut tend to cause the lead screw to rotate, the constant torque of which is opposed by the constant torque produced by the motor when fed from the constant current source. The constant current is preset as required by the potentiometer to effect equilibration of the load which thereby enables the positioning servomotor to see the load as weightless under both static and dynamic conditions. Positioning acceleration and velocity performance are therefore symmetrical.

General relativity with small cosmological constant from spontaneous compactification of Lovelock theory in vacuum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Canfora, Fabrizio; Willison, Steven; Giacomini, Alex

2009-08-15

It is shown that Einstein gravity in four dimensions with small cosmological constant and small extra dimensions can be obtained by spontaneous compactification of Lovelock gravity in vacuum. Assuming that the extra dimensions are compact spaces of constant curvature, general relativity is recovered within a certain class of Lovelock theories possessing necessarily cubic or higher order terms in curvature. This bounds the higher dimension to at least 7. Remarkably, the effective gauge coupling and Newton constant in four dimensions are not proportional to the gravitational constant in higher dimensions, but are shifted with respect to their standard values. This effectmore » opens up new scenarios where a maximally symmetric solution in higher dimensions could decay into the compactified spacetime either by tunneling or through a gravitational analog of ghost condensation. Indeed, this is what occurs requiring both the extra dimensions and the four-dimensional cosmological constant to be small.« less

Graviton fluctuations erase the cosmological constant

NASA Astrophysics Data System (ADS)

Wetterich, C.

2017-10-01

Graviton fluctuations induce strong non-perturbative infrared renormalization effects for the cosmological constant. The functional renormalization flow drives a positive cosmological constant towards zero, solving the cosmological constant problem without the need to tune parameters. We propose a simple computation of the graviton contribution to the flow of the effective potential for scalar fields. Within variable gravity, with effective Planck mass proportional to the scalar field, we find that the potential increases asymptotically at most quadratically with the scalar field. The solutions of the derived cosmological equations lead to an asymptotically vanishing cosmological "constant" in the infinite future, providing for dynamical dark energy in the present cosmological epoch. Beyond a solution of the cosmological constant problem, our simplified computation also entails a sizeable positive graviton-induced anomalous dimension for the quartic Higgs coupling in the ultraviolet regime, substantiating the successful prediction of the Higgs boson mass within the asymptotic safety scenario for quantum gravity.

Recent Developments in the Analysis of Couple Oscillator Arrays

NASA Technical Reports Server (NTRS)

Pogorzelski, Ronald J.

2000-01-01

This presentation considers linear arrays of coupled oscillators. Our purpose in coupling oscillators together is to achieve high radiated power through the spatial power combining which results when the oscillators are injection locked to each other. York, et. al. have shown that, left to themselves, the ensemble of injection locked oscillators oscillate at the average of the tuning frequencies of all the oscillators. Coupling these arrays achieves high radiated power through coherent spatial power combining. The coupled oscillators are usually designed to produce constant aperture phase. Oscillators are injection locked to each other or to a master oscillator to produce coherent radiation. Oscillators do not necessarily oscillate at their tuning frequency.

Y-12 PLANT NUCLEAR SAFETY HANDBOOK

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wachter, J.W. ed.; Bailey, M.L.; Cagle, T.J.

1963-03-27

Information needed to solve nuclear safety problems is condensed into a reference book for use by persons familiar with the field. Included are a glossary of terms; useful tables; nuclear constants; criticality calculations; basic nuclear safety limits; solution geometries and critical values; metal critical values; criticality values for intermediate, heterogeneous, and interacting systems; miscellaneous and related information; and report number, author, and subject indexes. (C.H.)

Human Subthalamic Nucleus in Movement Error Detection and Its Evaluation during Visuomotor Adaptation

PubMed Central

Zavala, Baltazar; Pogosyan, Alek; Ashkan, Keyoumars; Zrinzo, Ludvic; Foltynie, Thomas; Limousin, Patricia; Brown, Peter

2014-01-01

Monitoring and evaluating movement errors to guide subsequent movements is a critical feature of normal motor control. Previously, we showed that the postmovement increase in electroencephalographic (EEG) beta power over the sensorimotor cortex reflects neural processes that evaluate motor errors consistent with Bayesian inference (Tan et al., 2014). Whether such neural processes are limited to this cortical region or involve the basal ganglia is unclear. Here, we recorded EEG over the cortex and local field potential (LFP) activity in the subthalamic nucleus (STN) from electrodes implanted in patients with Parkinson's disease, while they moved a joystick-controlled cursor to visual targets displayed on a computer screen. After movement offsets, we found increased beta activity in both local STN LFP and sensorimotor cortical EEG and in the coupling between the two, which was affected by both error magnitude and its contextual saliency. The postmovement increase in the coupling between STN and cortex was dominated by information flow from sensorimotor cortex to STN. However, an information drive appeared from STN to sensorimotor cortex in the first phase of the adaptation, when a constant rotation was applied between joystick inputs and cursor outputs. The strength of the STN to cortex drive correlated with the degree of adaption achieved across subjects. These results suggest that oscillatory activity in the beta band may dynamically couple the sensorimotor cortex and basal ganglia after movements. In particular, beta activity driven from the STN to cortex indicates task-relevant movement errors, information that may be important in modifying subsequent motor responses. PMID:25505327

Electromechanical conversion efficiency for dielectric elastomer generator in different energy harvesting cycles

NASA Astrophysics Data System (ADS)

Cao, Jian-Bo; E, Shi-Ju; Guo, Zhuang; Gao, Zhao; Luo, Han-Pin

2017-11-01

In order to improve electromechanical conversion efficiency for dielectric elastomer generators (DEG), on the base of studying DEG energy harvesting cycles of constant voltage, constant charge and constant electric field intensity, a new combined cycle mode and optimization theory in terms of the generating mechanism and electromechanical coupling process have been built. By controlling the switching point to achieve the best energy conversion cycle, the energy loss in the energy conversion process is reduced. DEG generating test bench which was used to carry out comparative experiments has been established. Experimental results show that the collected energy in constant voltage cycle, constant charge cycle and constant electric field intensity energy harvesting cycle decreases in turn. Due to the factors such as internal resistance losses, electrical losses and so on, actual energy values are less than the theoretical values. The electric energy conversion efficiency by combining constant electric field intensity cycle with constant charge cycle is larger than that of constant electric field intensity cycle. The relevant conclusions provide a basis for the further applications of DEG.

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.

PubMed

Wallace, Jason A; Shen, Jana K

2012-11-14

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pK(a) values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future.

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH

PubMed Central

Wallace, Jason A.; Shen, Jana K.

2012-01-01

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pKa values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future. PMID:23163362

Study of magnetization switching in coupled magnetic nanostructured systems

NASA Astrophysics Data System (ADS)

Radu, Cosmin

A study of magnetization dynamics experiments in nanostructured materials using the rf susceptibility tunnel diode oscillator (TDO) method is presented along with a extensive theoretical analysis. An original, computer controlled experimental setup that measures the change in susceptibility with the variation in external magnetic field and sample temperature was constructed. The TDO-based experiment design and construction is explained in detail, showing all the elements of originality. This experimental technique has proven reliable for characterizing samples with uncoupled magnetic structure and various magnetic anisotropies like: CrO2, FeCo/IrMn and Co/SiO2 thin films. The TDO was subsequently used to explore the magnetization switching in coupled magnetic systems, like synthetic antiferromagnet (SAF) structures. Magnetoresistive random access memory (MRAM) is an important example of devices where the use of SAF structure is essential. To support the understanding of the SAF magnetic behavior, its configuration and application are reviewed and more details are provided in an appendix. Current problems in increasing the scalability and decreasing the error rate of MRAM devices are closely connected to the switching properties of the SAF structures. Several theoretical studies that were devoted to the understanding of the concepts of SAF critical curve are reviewed. As one can notice, there was no experimental determination of SAF critical curve, due to the difficulties in characterizing a magnetic coupled structure. Depending of the coupling strength between the two ferromagnetic layers, on the SAF critical curve one distinguishes several new features, inexistent in the case of uncoupled systems. Knowing the configuration of the SAF critical curve is of great importance in order to control its switching characteristics. For the first time a method of experimentally recording the critical curve for SAF is proposed in this work. In order to overcome technological limitations, a new way of recording the critical curve by using an additional magnetic bias field was explored. Keywords: magnetization dynamics, magnetic susceptibility, tunnel diode oscillator, critical curve, synthetic antiferromagnet, coupled magnetic structures, MRAM.

J-GFT NMR for precise measurement of mutually correlated nuclear spin-spin couplings.

PubMed

Atreya, Hanudatta S; Garcia, Erwin; Shen, Yang; Szyperski, Thomas

2007-01-24

G-matrix Fourier transform (GFT) NMR spectroscopy is presented for accurate and precise measurement of chemical shifts and nuclear spin-spin couplings correlated according to spin system. The new approach, named "J-GFT NMR", is based on a largely extended GFT NMR formalism and promises to have a broad impact on projection NMR spectroscopy. Specifically, constant-time J-GFT (6,2)D (HA-CA-CO)-N-HN was implemented for simultaneous measurement of five mutually correlated NMR parameters, that is, 15N backbone chemical shifts and the four one-bond spin-spin couplings 13Calpha-1Halpha, 13Calpha-13C', 15N-13C', and 15N-1HNu. The experiment was applied for measuring residual dipolar couplings (RDCs) in an 8 kDa protein Z-domain aligned with Pf1 phages. Comparison with RDC values extracted from conventional NMR experiments reveals that RDCs are measured with high precision and accuracy, which is attributable to the facts that (i) the use of constant time evolution ensures that signals do not broaden whenever multiple RDCs are jointly measured in a single dimension and (ii) RDCs are multiply encoded in the multiplets arising from the joint sampling. This corresponds to measuring the couplings multiple times in a statistically independent manner. A key feature of J-GFT NMR, i.e., the correlation of couplings according to spin systems without reference to sequential resonance assignments, promises to be particularly valuable for rapid identification of backbone conformation and classification of protein fold families on the basis of statistical analysis of dipolar couplings.

Towards a global model of spin-orbit coupling in the halocarbenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nyambo, Silver; Karshenas, Cyrus; Reid, Scott A., E-mail: scott.reid@marquette.edu, E-mail: dawesr@mst.edu

We report a global analysis of spin-orbit coupling in the mono-halocarbenes, CH(D)X, where X = Cl, Br, and I. These are model systems for examining carbene singlet-triplet energy gaps and spin-orbit coupling. Over the past decade, rich data sets collected using single vibronic level emission spectroscopy and stimulated emission pumping spectroscopy have yielded much information on the ground vibrational level structure and clearly demonstrated the presence of perturbations involving the low-lying triplet state. To model these interactions globally, we compare two approaches. First, we employ a diabatic treatment of the spin-orbit coupling, where the coupling matrix elements are written inmore » terms of a purely electronic spin-orbit matrix element which is independent of nuclear coordinates, and an integral representing the overlap of the singlet and triplet vibrational wavefunctions. In this way, the structures, harmonic frequencies, and normal mode displacements from ab initio calculations were used to calculate the vibrational overlaps of the singlet and triplet state levels, including the full effects of Duschinsky mixing. These calculations have allowed many new assignments to be made, particularly for CHI, and provided spin-orbit coupling parameters and values for the singlet-triplet gaps. In a second approach, we have computed and fit full geometry dependent spin-orbit coupling surfaces and used them to compute matrix elements without the product form approximation. Those matrix elements were used in similar fits varying the anharmonic constants and singlet-triplet gap to reproduce the experimental levels. The derived spin-orbit parameters for carbenes CHX (X = Cl, Br, and I) show an excellent linear correlation with the atomic spin-orbit constant of the corresponding halogen, indicating that the spin-orbit coupling in the carbenes is consistently around 14% of the atomic value.« less

Conditions and Linear Stability Analysis at the Transition to Synchronization of Three Coupled Phase Oscillators in a Ring

NASA Astrophysics Data System (ADS)

El-Nashar, Hassan F.

2017-06-01

We consider a system of three nonidentical coupled phase oscillators in a ring topology. We explore the conditions that must be satisfied in order to obtain the phases at the transition to a synchrony state. These conditions lead to the correct mathematical expressions of phases that aid to find a simple analytic formula for critical coupling when the oscillators transit to a synchronization state having a common frequency value. The finding of a simple expression for the critical coupling allows us to perform a linear stability analysis at the transition to the synchronization stage. The obtained analytic forms of the eigenvalues show that the three coupled phase oscillators with periodic boundary conditions transit to a synchrony state when a saddle-node bifurcation occurs.

Power and Efficiency Optimized in Traveling-Wave Tubes Over a Broad Frequency Bandwidth

NASA Technical Reports Server (NTRS)

Wilson, Jeffrey D.

2001-01-01

A traveling-wave tube (TWT) is an electron beam device that is used to amplify electromagnetic communication waves at radio and microwave frequencies. TWT's are critical components in deep space probes, communication satellites, and high-power radar systems. Power conversion efficiency is of paramount importance for TWT's employed in deep space probes and communication satellites. A previous effort was very successful in increasing efficiency and power at a single frequency (ref. 1). Such an algorithm is sufficient for narrow bandwidth designs, but for optimal designs in applications that require high radiofrequency power over a wide bandwidth, such as high-density communications or high-resolution radar, the variation of the circuit response with respect to frequency must be considered. This work at the NASA Glenn Research Center is the first to develop techniques for optimizing TWT efficiency and output power over a broad frequency bandwidth (ref. 2). The techniques are based on simulated annealing, which has the advantage over conventional optimization techniques in that it enables the best possible solution to be obtained (ref. 3). Two new broadband simulated annealing algorithms were developed that optimize (1) minimum saturated power efficiency over a frequency bandwidth and (2) simultaneous bandwidth and minimum power efficiency over the frequency band with constant input power. The algorithms were incorporated into the NASA coupled-cavity TWT computer model (ref. 4) and used to design optimal phase velocity tapers using the 59- to 64-GHz Hughes 961HA coupled-cavity TWT as a baseline model. In comparison to the baseline design, the computational results of the first broad-band design algorithm show an improvement of 73.9 percent in minimum saturated efficiency (see the top graph). The second broadband design algorithm (see the bottom graph) improves minimum radiofrequency efficiency with constant input power drive by a factor of 2.7 at the high band edge (64 GHz) and increases simultaneous bandwidth by 500 MHz.

Spin-orbit-coupled superconductivity

PubMed Central

Lo, Shun-Tsung; Lin, Shih-Wei; Wang, Yi-Ting; Lin, Sheng-Di; Liang, C.-T.

2014-01-01

Superconductivity and spin-orbit (SO) interaction have been two separate emerging fields until very recently that the correlation between them seemed to be observed. However, previous experiments concerning SO coupling are performed far beyond the superconducting state and thus a direct demonstration of how SO coupling affects superconductivity remains elusive. Here we investigate the SO coupling in the critical region of superconducting transition on Al nanofilms, in which the strength of disorder and spin relaxation by SO coupling are changed by varying the film thickness. At temperatures T sufficiently above the superconducting critical temperature Tc, clear signature of SO coupling reveals itself in showing a magneto-resistivity peak. When T < Tc, the resistivity peak can still be observed; however, its line-shape is now affected by the onset of the quasi two-dimensional superconductivity. By studying such magneto-resistivity peaks under different strength of spin relaxation, we highlight the important effects of SO interaction on superconductivity. PMID:24961726

Ultrafast electronic relaxation in superheated bismuth

NASA Astrophysics Data System (ADS)

Gamaly, E. G.; Rode, A. V.

2013-01-01

Interaction of moving electrons with vibrating ions in the lattice forms the basis for many physical properties from electrical resistivity and electronic heat capacity to superconductivity. In ultrafast laser interaction with matter the electrons are heated much faster than the electron-ion energy equilibration, leading to a two-temperature state with electron temperature far above that of the lattice. The rate of temperature equilibration is governed by the strength of electron-phonon energy coupling, which is conventionally described by a coupling constant, neglecting the dependence on the electron and lattice temperature. The application of this constant to the observations of fast relaxation rate led to a controversial notion of ‘ultra-fast non-thermal melting’ under extreme electronic excitation. Here we provide theoretical grounds for a strong dependence of the electron-phonon relaxation time on the lattice temperature. We show, by taking proper account of temperature dependence, that the heating and restructuring of the lattice occurs much faster than were predicted on the assumption of a constant, temperature independent energy coupling. We applied the temperature-dependent momentum and energy transfer time to experiments on fs-laser excited bismuth to demonstrate that all the observed ultra-fast transformations of the transient state of bismuth are purely thermal in nature. The developed theory, when applied to ultrafast experiments on bismuth, provides interpretation of the whole variety of transient phase relaxation without the non-thermal melting conjecture.

Controllable Interfacial Coupling Effects on the Magnetic Dynamic Properties of Perpendicular [Co/Ni]5/Cu/TbCo Composite Thin Films.

PubMed

Tang, Minghong; Zhao, Bingcheng; Zhu, Weihua; Zhu, Zhendong; Jin, Q Y; Zhang, Zongzhi

2018-02-07

Dynamic magnetic properties in perpendicularly exchange-coupled [Co/Ni] 5 /Cu (t Cu = 0-2 nm)/TbCo structures show strong dependences on the interfacial antiferromagnetic strength J ex , which is controlled by the Cu interlayer thickness. The precession frequency f and effective damping constant α eff of a [Co/Ni] 5 multilayer differ distinctly for parallel (P) and antiparallel (AP) magnetization orientation states. For samples with a thin t Cu , f of the AP state is apparently higher, whereas α eff is lower than that in the P state, owing to the unidirectional exchange bias effect (H EB ) from the TbCo layer. The differences in f and α eff between the two states gradually decrease with increasing t Cu . By using a uniform precession model including an additional H EB term, the field-dependent frequency curves can be well-fitted, and the fitted H EB value is in good agreement with the experimental data. Moreover, the saturation damping constant α 0 displays a nearly linear correlation with J ex . It decreases significantly with J ex and eventually approaches a constant value of 0.027 at t Cu = 2 nm where J ex vanishes. These results provide a better understanding and effective control of magnetization dynamics in exchange-coupled composite structures for spintronic applications.

Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds

NASA Astrophysics Data System (ADS)

Pietropolli Charmet, Andrea; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi

2017-05-01

This work presents a benchmark study on the calculation of the sextic centrifugal distortion constants employing cubic force fields computed by means of density functional theory (DFT). For a set of semi-rigid halogenated organic compounds several functionals (B2PLYP, B3LYP, B3PW91, M06, M06-2X, O3LYP, X3LYP, ωB97XD, CAM-B3LYP, LC-ωPBE, PBE0, B97-1 and B97-D) were used for computing the sextic centrifugal distortion constants. The effects related to the size of basis sets and the performances of hybrid approaches, where the harmonic data obtained at higher level of electronic correlation are coupled with cubic force constants yielded by DFT functionals, are presented and discussed. The predicted values were compared to both the available data published in the literature and those obtained by calculations carried out at increasing level of electronic correlation: Hartree-Fock Self Consistent Field (HF-SCF), second order Møller-Plesset perturbation theory (MP2), and coupled-cluster single and double (CCSD) level of theory. Different hybrid approaches, having the cubic force field computed at DFT level of theory coupled to harmonic data computed at increasing level of electronic correlation (up to CCSD level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T)) were considered. The obtained results demonstrate that they can represent reliable and computationally affordable methods to predict sextic centrifugal terms with an accuracy almost comparable to that yielded by the more expensive anharmonic force fields fully computed at MP2 and CCSD levels of theory. In view of their reduced computational cost, these hybrid approaches pave the route to the study of more complex systems.

Quantum quench in a p+ip superfluid: Winding numbers and topological states far from equilibrium

NASA Astrophysics Data System (ADS)

Foster, Matthew S.; Dzero, Maxim; Gurarie, Victor; Yuzbashyan, Emil A.

2013-09-01

We study the nonadiabatic dynamics of a two-dimensional p+ip superfluid following an instantaneous quantum quench of the BCS coupling constant. The model describes a topological superconductor with a nontrivial BCS (trivial BEC) phase appearing at weak- (strong-) coupling strengths. We extract the exact long-time asymptotics of the order parameter Δ(t) by exploiting the integrability of the classical p-wave Hamiltonian, which we establish via a Lax construction. Three different types of asymptotic behavior can occur depending upon the strength and direction of the interaction quench. We refer to these as the nonequilibrium phases {I, II, III}, characterized as follows. In phase I, the order parameter asymptotes to zero due to dephasing. In phase II, Δ→Δ∞, a nonzero constant. Phase III is characterized by persistent oscillations of Δ(t). For quenches within phases I and II, we determine the topological character of the asymptotic states. We show that two different formulations of the bulk topological winding number, although equivalent in the BCS or BEC ground states, must be regarded as independent out of equilibrium. The first winding number Q characterizes the Anderson pseudospin texture of the initial state; we show that Q is generically conserved. For Q≠0, this leads to the prediction of a “gapless topological” state when Δ asymptotes to zero. The presence or absence of Majorana edge modes in a sample with a boundary is encoded in the second winding number W, which is formulated in terms of the retarded Green's function. We establish that W can change following a quench across the quantum critical point. When the order parameter asymptotes to a nonzero constant, the final value of W is well defined and quantized. We discuss the implications for the (dis)appearance of Majorana edge modes. Finally, we show that the parity of zeros in the bulk out-of-equilibrium Cooper-pair distribution function constitutes a Z2-valued quantum number, which is nonzero whenever W≠Q. The pair distribution can in principle be measured using rf spectroscopy in an ultracold-atom realization, allowing direct experimental detection of the Z2 number. This has the following interesting implication: topological information that is experimentally inaccessible in the bulk ground state can be transferred to an observable distribution function when the system is driven far from equilibrium.

Evaluation of System Architectures for the Army Aviation Ground Power Unit

DTIC Science & Technology

2014-12-01

this state of operation induces wear that reduces pump life. Variable capacity control methods using a constant displacement pump are drive speed...options for use with constant displacement pumps, the fluid or magnetic coupling devices are the most attractive. Variable frequency control cannot...compressor prior to the combustor. The cmTent system turbine exhaust temperature controls to 1250°F, much higher than the compressor exit

Synthesis of Derivatives of Alpha, Omega Difunctional Perfluoroaliphatic Compounds for Low Dielectric Constant Resins

DTIC Science & Technology

1992-03-06

coupling reactions of perfluoroalkyl iodides with certain aryl iodides have been studied. Simple trial tests were carried out between perfluorooctyl iodide...omega Difunctional Perfluoroaliphatic Compounds for Low Dielectric Constant Resins by Robert L. Soulen Department of Chemistry Southwestern University...Difunctional Perfluoroaliphatic Compounds for Low Dielectric Resins 12 PERSONAL AUTHOR(S) Robert L. Soulen 1Ja TYPE OF REPORT 73b TIME COVERED FI DATE OF

Distress in Couples Coping with Cancer: A Meta-Analysis and Critical Review of Role and Gender Effects

ERIC Educational Resources Information Center

Hagedoorn, Mariet; Sanderman, Robbert; Bolks, Hilde N.; Tuinstra, Jolanda; Coyne, James C.

2008-01-01

Research concerning distress in couples coping with cancer was integrated using meta-analysis and narrative critical appraisal. Individual levels of distress were determined more by gender than by the role of being the person with cancer versus that person's partner. That is, women reported consistently more distress than men regardless of their…

The study for the incipient solvation process of NaCl in water: the observation of the NaCl-(H2O)n (n = 1, 2, and 3) complexes using Fourier-transform microwave spectroscopy.

PubMed

Mizoguchi, Asao; Ohshima, Yasuhiro; Endo, Yasuki

2011-08-14

Pure rotational spectra of the sodium chloride-water complexes, NaCl-(H(2)O)(n) (n = 1, 2, and 3), in the vibronic ground state have been observed by a Fourier- transform microwave spectrometer coupled with a laser ablation source. The (37)Cl-isotopic species and a few deuterated species have also been observed. From the analyses of the spectra, the rotational constants, the centrifugal distortion constants, and the nuclear quadrupole coupling constants of the Na and Cl nuclei were determined precisely for all the species. The molecular structures of NaCl-(H(2)O)(n) were determined using the rotational constants and the molecular symmetry. The charge distributions around Na and Cl nuclei in NaCl are dramatically changed by the complex formation with H(2)O. Prominent dependences of the bond lengths r(Na-Cl) on the number of H(2)O were also observed. By a comparison with results of theoretical studies, it is shown that the structure of NaCl-(H(2)O)(3) is approaching to that of the contact ion-pair, which is considered to be an intermediate species in the incipient solvation process.

Characterization of In-Flight Processing of Alumina Powder Using a DC-RF Hybrid Plasma Flow System at Constant Low Operating Power

NASA Astrophysics Data System (ADS)

Nishiyama, H.; Onodera, M.; Igawa, J.; Nakajima, T.

2009-12-01

The aim of this study is to provide the optimum operating conditions for enhancing in-flight alumina particle heating as much as possible for particle spheroidization and aggregation of melted particles using a DC-RF hybrid plasma flow system even at constant low operating power based on the thermofluid considerations. It is clarified that the swirl flow and higher operating pressure enhance the particle melting and aggregation of melted particles coupled with increasing gas temperature downstream of a plasma uniformly in the radial direction at constant electrical discharge conditions.

Recalculation of the Critical Size and Multiplication Constant of a Homogeneous UO{sub 2}-D{sub 2}O Mixtures

DOE R&D Accomplishments Database

Wigner, E. P.; Weinberg, A. M.; Stephenson, J.

1944-02-11

The multiplication constant and optimal concentration of a slurry pile is recalculated on the basis of Mitchell's experiments on resonance absorption. The smallest chain reacting unit contains 45 to 55 m{sup 3}of d{sub 2}O. (auth).

Recalculation of the Critical Size and Multiplication Constant of a Homogeneous UO{sub 2} - D{sub 2}O Mixtures

DOE R&D Accomplishments Database

Wigner, E. P.; Weinberg, A. M.; Stephenson, J.

1944-02-11

The multiplication constant and optimal concentration of a slurry pile is recalculated on the basis of Mitchell`s experiments on resonance absorption. The smallest chain reacting unit contains 45 to 55 m{sup 3}of D{sub 2}O. (auth)

Control of amplitude chimeras by time delay in oscillator networks

NASA Astrophysics Data System (ADS)

Gjurchinovski, Aleksandar; Schöll, Eckehard; Zakharova, Anna

2017-04-01

We investigate the influence of time-delayed coupling in a ring network of nonlocally coupled Stuart-Landau oscillators upon chimera states, i.e., space-time patterns with coexisting partially coherent and partially incoherent domains. We focus on amplitude chimeras, which exhibit incoherent behavior with respect to the amplitude rather than the phase and are transient patterns, and we show that their lifetime can be significantly enhanced by coupling delay. To characterize their transition to phase-lag synchronization (coherent traveling waves) and other coherent structures, we generalize the Kuramoto order parameter. Contrasting the results for instantaneous coupling with those for constant coupling delay, for time-varying delay, and for distributed-delay coupling, we demonstrate that the lifetime of amplitude chimera states and related partially incoherent states can be controlled, i.e., deliberately reduced or increased, depending upon the type of coupling delay.

The solubility of the noble gases He, Ne, Ar, Kr, and Xe in water up to the critical point

USGS Publications Warehouse

Potter, R.W.; Clynne, M.A.

1978-01-01

The solubility of the noble gases Ar, He, Ne, Kr, and Xe in pure water was measured from 298 to 561??K. These data in turn were extrapolated to the critical point of water, thus providing a complete set of Henry's law constants from 274 to 647??K when combined with the existing literature data. Equations describing the behavior of the Henry's law constants over this temperature range are also given. The data do not confirm extrapolations of empirical correlations based on low-temperature solubility data. ?? 1978 Plenum Publishing Corporation.

Investigation of phosphoserine and cytidine 5'-phosphate by heteronuclear two-dimensional spectroscopy: samples with strong proton coupling

NASA Astrophysics Data System (ADS)

Bolton, Philip H.

Heteronuclear two-dimensional magnetic resonance is a novel method for investigating the conformations of cellular phosphates. The two-dimensional proton spectra are detected indirectly via the phosphorus-31 nucleus and thus allow determination of proton chemical shifts and coupling constants in situations in which the normal proton spectrum is obscured. Previous investigations of cellular phosphates with relatively simple spin systems have shown that the two-dimensional proton spectrum can be readily related to the normal proton spectrum by subspectral analysis. The normal proton spectrum can be decomposed into two subspectra, one for each polarization of the phosphorus-31 nucleus. The two-dimensional spectrum arises from the difference between the subspectra, and the normal proton spectrum is the sum. This allows simulation of the two-dimensional spectra and hence determination of the proton chemical shifts and coupling constants. Many cellular phosphates of interest, such as 5'-nucleotides and phosphoserine, contain three protons coupled to the phosphorus which are strongly coupled to one another. These samples are amenable to the two-dimensional method and the straightforward subspectral analysis is preserved when a 90° pulse is applied to the protons in the magnetization transfer step. The two-dimensional proton spectra of the samples investigated here have higher resolution than the normal proton spectra, revealing spectral features not readily apparent in the normal proton spectra.

Constitutive Modelling of Resins in the Stiffness Domain

NASA Astrophysics Data System (ADS)

Klasztorny, M.

2004-09-01

An analytic method for inverting the constitutive compliance equations of viscoelasticity for resins is developed. These equations describe the HWKK/H rheological model, which makes it possible to simulate, with a good accuracy, short-, medium- and long-term viscoelastic processes in epoxy and polyester resins. These processes are of first-rank reversible isothermal type. The time histories of deviatoric stresses are simulated with three independent strain history functions of fractional and normal exponential types. The stiffness equations are described by two elastic and six viscoelastic constants having a clear physic meaning (three long-term relaxation coefficients and three relaxation times). The time histories of axiatoric stresses are simulated as perfectly elastic. The inversion method utilizes approximate constitutive stiffness equations of viscoelasticity for the HWKK/H model. The constitutive compliance equations for the model are a basis for determining the exact complex shear stiffness, whereas the approximate constitutive stiffness equations are used for determining the approximate complex shear stiffness. The viscoelastic constants in the stiffness domain are derived by equating the exact and approximate complex shear stiffnesses. The viscoelastic constants are obtained for Epidian 53 epoxy and Polimal 109 polyester resins. The accuracy of the approximate constitutive stiffness equations are assessed by comparing the approximate and exact complex shear stiffnesses. The constitutive stiffness equations for the HWKK/H model are presented in uncoupled (shear/bulk) and coupled forms. Formulae for converting the constants of shear viscoelasticity into the constants of coupled viscoelasticity are given as well.

Controllability of impulse controlled systems of heat equations coupled by constant matrices

NASA Astrophysics Data System (ADS)

Qin, Shulin; Wang, Gengsheng

2017-11-01

This paper studies the approximate and null controllability for impulse controlled systems of heat equations coupled by a pair (A , B) of constant matrices. We present a necessary and sufficient condition for the approximate controllability, which is exactly Kalman's controllability rank condition of (A , B). We prove that when such a system is approximately controllable, the approximate controllability over an interval [ 0 , T ] can be realized by adding controls at arbitrary q (A , B) different control instants 0 <τ1 <τ2 < ⋯ <τ q (A , B) < T, provided that τ q (A , B) -τ1

Schwarzschild-de Sitter spacetime: The role of temperature in the emission of Hawking radiation

NASA Astrophysics Data System (ADS)

Pappas, Thomas; Kanti, Panagiota

2017-12-01

We consider a Schwarzschild-de Sitter (SdS) black hole, and focus on the emission of massless scalar fields either minimally or non-minimally coupled to gravity. We use six different temperatures, two black-hole and four effective ones for the SdS spacetime, as the question of the proper temperature for such a background is still debated in the literature. We study their profiles under the variation of the cosmological constant, and derive the corresponding Hawking radiation spectra. We demonstrate that only few of these temperatures may support significant emission of radiation. We finally compute the total emissivities for each temperature, and show that the non-minimal coupling constant of the scalar field to gravity also affects the relative magnitudes of the energy emission rates.

Current interactions from the one-form sector of nonlinear higher-spin equations

NASA Astrophysics Data System (ADS)

Gelfond, O. A.; Vasiliev, M. A.

2018-06-01

The form of higher-spin current interactions in the sector of one-forms is derived from the nonlinear higher-spin equations in AdS4. Quadratic corrections to higher-spin equations are shown to be independent of the phase of the parameter η = exp ⁡ iφ in the full nonlinear higher-spin equations. The current deformation resulting from the nonlinear higher-spin equations is represented in the canonical form with the minimal number of space-time derivatives. The non-zero spin-dependent coupling constants of the resulting currents are determined in terms of the higher-spin coupling constant η η bar . Our results confirm the conjecture that (anti-)self-dual nonlinear higher-spin equations result from the full system at (η = 0) η bar = 0.

Correct definition of color singlet P-wave non-perturbative matrix element of heavy quarkonium production

NASA Astrophysics Data System (ADS)

Nayak, Gouranga C.

2017-09-01

Recently we have proved factorization of infrared divergences in NRQCD S-wave heavy quarkonium production at high energy colliders at all orders in coupling constant. One of the problem which still exists in the higher order pQCD calculation of color singlet P-wave heavy quarkonium production/anihillation is the appearance of noncanceling infrared divergences due to real soft gluons exchange, although no such infrared divergences are present in the color singlet S-wave heavy quarkonium. In this paper we find that since the non-perturbative matrix element of the color singlet P-wave heavy quarkonium production contains derivative operators, the gauge links are necessary to make it gauge invariant and be consistent with the factorization of such non-canceling infrared divergences at all orders in coupling constant.

Sound propagation and absorption in foam - A distributed parameter model.

NASA Technical Reports Server (NTRS)

Manson, L.; Lieberman, S.

1971-01-01

Liquid-base foams are highly effective sound absorbers. A better understanding of the mechanisms of sound absorption in foams was sought by exploration of a mathematical model of bubble pulsation and coupling and the development of a distributed-parameter mechanical analog. A solution by electric-circuit analogy was thus obtained and transmission-line theory was used to relate the physical properties of the foams to the characteristic impedance and propagation constants of the analog transmission line. Comparison of measured physical properties of the foam with values obtained from measured acoustic impedance and propagation constants and the transmission-line theory showed good agreement. We may therefore conclude that the sound propagation and absorption mechanisms in foam are accurately described by the resonant response of individual bubbles coupled to neighboring bubbles.

Weak-value amplification as an optimal metrological protocol

NASA Astrophysics Data System (ADS)

Alves, G. Bié; Escher, B. M.; de Matos Filho, R. L.; Zagury, N.; Davidovich, L.

2015-06-01

The implementation of weak-value amplification requires the pre- and postselection of states of a quantum system, followed by the observation of the response of the meter, which interacts weakly with the system. Data acquisition from the meter is conditioned to successful postselection events. Here we derive an optimal postselection procedure for estimating the coupling constant between system and meter and show that it leads both to weak-value amplification and to the saturation of the quantum Fisher information, under conditions fulfilled by all previously reported experiments on the amplification of weak signals. For most of the preselected states, full information on the coupling constant can be extracted from the meter data set alone, while for a small fraction of the space of preselected states, it must be obtained from the postselection statistics.

Probing deconfinement in a chiral effective model with Polyakov loop at imaginary chemical potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morita, Kenji; Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto 606-8502; Skokov, Vladimir

2011-10-01

The phase structure of the two-flavor Polyakov-loop extended Nambu-Jona-Lashinio model is explored at finite temperature and imaginary chemical potential with a particular emphasis on the confinement-deconfinement transition. We point out that the confined phase is characterized by a cos3{mu}{sub I}/T dependence of the chiral condensate on the imaginary chemical potential while in the deconfined phase this dependence is given by cos{mu}{sub I}/T and accompanied by a cusp structure induced by the Z(3) transition. We demonstrate that the phase structure of the model strongly depends on the choice of the Polyakov loop potential U. Furthermore, we find that by changing themore » four fermion coupling constant G{sub s}, the location of the critical end point of the deconfinement transition can be moved into the real chemical potential region. We propose a new parameter characterizing the confinement-deconfinement transition.« less

Towards room-temperature superconductivity in low-dimensional C60 nanoarrays: An ab initio study

NASA Astrophysics Data System (ADS)

Erbahar, Dogan; Liu, Dan; Berber, Savas; Tománek, David

2018-04-01

We propose to raise the critical temperature Tc for superconductivity in doped C60 molecular crystals by increasing the electronic density of states at the Fermi level N (EF) and thus the electron-phonon coupling constant in low-dimensional C60 nanoarrays. We consider both electron and hole dopings and present numerical results for N (EF) , which increases with the decreasing bandwidth of the partly filled hu- and t1 u-derived frontier bands with the decreasing coordination number of C60. Whereas a significant increase in N (EF) occurs in two-dimensional (2D) arrays of doped C60 intercalated in-between graphene layers, we propose that the highest-Tc values approaching room temperature may occur in bundles of nanotubes filled by one-dimensional (1D) arrays of externally doped C60 or La @C60 or in diluted three-dimensional (3D) crystals where quasi-1D arrangements of C60 form percolation paths.

DOE Office of Scientific and Technical Information (OSTI.GOV)

J. Zhou; H. Huang; M. Deo

Log and seismic data indicate that most shale formations have strong heterogeneity. Conventional analytical and semi-analytical fracture models are not enough to simulate the complex fracture propagation in these highly heterogeneous formation. Without considering the intrinsic heterogeneity, predicted morphology of hydraulic fracture may be biased and misleading in optimizing the completion strategy. In this paper, a fully coupling fluid flow and geomechanics hydraulic fracture simulator based on dual-lattice Discrete Element Method (DEM) is used to predict the hydraulic fracture propagation in heterogeneous reservoir. The heterogeneity of rock is simulated by assigning different material force constant and critical strain to differentmore » particles and is adjusted by conditioning to the measured data and observed geological features. Based on proposed model, the effects of heterogeneity at different scale on micromechanical behavior and induced macroscopic fractures are examined. From the numerical results, the microcrack will be more inclined to form at the grain weaker interface. The conventional simulator with homogeneous assumption is not applicable for highly heterogeneous shale formation.« less

Reynolds number of transition and self-organized criticality of strong turbulence.

PubMed

Yakhot, Victor

2014-10-01

A turbulent flow is characterized by velocity fluctuations excited in an extremely broad interval of wave numbers k>Λf, where Λf is a relatively small set of the wave vectors where energy is pumped into fluid by external forces. Iterative averaging over small-scale velocity fluctuations from the interval Λf

Reynolds number of transition and self-organized criticality of strong turbulence

NASA Astrophysics Data System (ADS)

Yakhot, Victor

2014-10-01

A turbulent flow is characterized by velocity fluctuations excited in an extremely broad interval of wave numbers k >Λf , where Λf is a relatively small set of the wave vectors where energy is pumped into fluid by external forces. Iterative averaging over small-scale velocity fluctuations from the interval Λf

Biophysical interactions between plant and soil: theory and practice

NASA Astrophysics Data System (ADS)

van der Ploeg, Martine

2016-04-01

Vegetation plays an essential role in the hydrological cycle, as it regulates the water flux to the atmosphere through evapotranspiration, while it is dependent on adequate water supply. Vegetation shapes the land surface by changing infiltration characteristics as a result of root growth, and controls soil moisture storage, which in turn affect runoff characteristics and groundwater recharge. Vegetation and the underlying geology are in constant interaction, wherein water plays a key role. The resilience of the coupled vegetation-soil system critically depends on its sensitivity to environmental changes. Models are a useful tool to explore interaction and feedbacks between vegetation, soil and landscape. Plants respond biochemically to their environment, while the models used for hydrology are often based on physical interactions. Gene-expression and genotype adaptation may complicate our modelling efforts in for example climate change impacts. Combination of new techniques to assess soil and plant properties facilitates assessment of biophysical interactions. This poster will review these techniques and compare the obtained insights of soil-plant relationships with the current modeling approaches.

Phase structure of NJL model with weak renormalization group

NASA Astrophysics Data System (ADS)

Aoki, Ken-Ichi; Kumamoto, Shin-Ichiro; Yamada, Masatoshi

2018-06-01

We analyze the chiral phase structure of the Nambu-Jona-Lasinio model at finite temperature and density by using the functional renormalization group (FRG). The renormalization group (RG) equation for the fermionic effective potential V (σ ; t) is given as a partial differential equation, where σ : = ψ bar ψ and t is a dimensionless RG scale. When the dynamical chiral symmetry breaking (DχSB) occurs at a certain scale tc, V (σ ; t) has singularities originated from the phase transitions, and then one cannot follow RG flows after tc. In this study, we introduce the weak solution method to the RG equation in order to follow the RG flows after the DχSB and to evaluate the dynamical mass and the chiral condensate in low energy scales. It is shown that the weak solution of the RG equation correctly captures vacuum structures and critical phenomena within the pure fermionic system. We show the chiral phase diagram on temperature, chemical potential and the four-Fermi coupling constant.

Studying the Perturbed Wess-Zumino-Novikov-Witten SU(2) k Theory Using the Truncated Conformal Spectrum Approach

DOE PAGES

Konik, R. M.; Palmai, T.; Takacs, G.; ...

2015-08-24

We study the SU(2) k Wess-Zumino-Novikov-Witten (WZNW) theory perturbed by the trace of the primary field in the adjoint representation, a theory governing the low-energy behaviour of a class of strongly correlated electronic systems. While the model is non-integrable, its dynamics can be investigated using the numerical technique of the truncated conformal spectrum approach combined with numerical and analytical renormalization groups (TCSA+RG). The numerical results so obtained provide support for a semiclassical analysis valid at k » 1. Namely, we find that the low energy behavior is sensitive to the sign of the coupling constant, λ. Moreover for λ >more » 0 this behavior depends on whether k is even or odd. With k even, we find definitive evidence that the model at low energies is equivalent to the massive O(3) sigma model. For k odd, the numerical evidence is more equivocal, but we find indications that the low energy effective theory is critical.« less

Optimization of shallow arches against instability using sensitivity derivatives

NASA Technical Reports Server (NTRS)

Kamat, Manohar P.

1987-01-01

The author discusses the problem of optimization of shallow frame structures which involve a coupling of axial and bending responses. A shallow arch of a given shape and of given weight is optimized such that its limit point load is maximized. The cross-sectional area, A(x) and the moment of inertia, I(x) of the arch obey the relationship I(x) = rho A(x) sup n, n = 1,2,3 and rho is a specified constant. Analysis of the arch for its limit point calculation involves a geometric nonlinear analysis which is performed using a corotational formulation. The optimization is carried out using a second-order projected Lagrangian algorithm and the sensitivity derivatives of the critical load parameter with respect to the areas of the finite elements of the arch are calculated using implicit differentation. Results are presented for an arch of a specified rise to span ratio under two different loadings and the limitations of the approach for the intermediate rise arches are addressed.

Enhanced superconductivity in atomically thin TaS2

PubMed Central

Navarro-Moratalla, Efrén; Island, Joshua O.; Mañas-Valero, Samuel; Pinilla-Cienfuegos, Elena; Castellanos-Gomez, Andres; Quereda, Jorge; Rubio-Bollinger, Gabino; Chirolli, Luca; Silva-Guillén, Jose Angel; Agraït, Nicolás; Steele, Gary A.; Guinea, Francisco; van der Zant, Herre S. J.; Coronado, Eugenio

2016-01-01

The ability to exfoliate layered materials down to the single layer limit has presented the opportunity to understand how a gradual reduction in dimensionality affects the properties of bulk materials. Here we use this top–down approach to address the problem of superconductivity in the two-dimensional limit. The transport properties of electronic devices based on 2H tantalum disulfide flakes of different thicknesses are presented. We observe that superconductivity persists down to the thinnest layer investigated (3.5 nm), and interestingly, we find a pronounced enhancement in the critical temperature from 0.5 to 2.2 K as the layers are thinned down. In addition, we propose a tight-binding model, which allows us to attribute this phenomenon to an enhancement of the effective electron–phonon coupling constant. This work provides evidence that reducing the dimensionality can strengthen superconductivity as opposed to the weakening effect that has been reported in other 2D materials so far. PMID:26984768

What Comes Beyond the Standard Models, Proceedings to the 9th Workshop held in Bled, Slovenia.

NASA Astrophysics Data System (ADS)

Mankoc Borstnik, Norma; Nielsen, Holger Bech; Froggatt, Colin D.; Lukman, Dragan

2006-12-01

Contents: 1. Child Universes in the Laboratory (S. Ansoldi and E.I. Guendelman) 2. Relation between Finestructure Constants at the Planck Scale from Multiple Point Principle (D.L. Bennett, L.V. Laperashvili and H.B. Nielsen) 3. On the Origin of Families of Fermions and Their Mass Matrices -- Approximate Analyses of Properties of Four Families Within Approach Unifying Spins and Charges (M. Breskvar, D. Lukman and N.S. Mankoc Borstnik) 4. Cosmoparticle Physics: Cross-disciplinary Study of Physics Beyond the Standard Model (M.Yu. Khlopov) 5. Discussion Section on 4th Generation (M.Yu. Khlopov) 6. Involution Requirement on a Boundary Makes Massless Fermions Compactified on a Finite Flat Disk Mass Protected (N.S. Mankoc Borstnik and H.B. Nielsen) 7. How Can Group Theory be Generalized so Perhaps Providing Further Information About Our Universe? (R. Mirman) 8. Future Dependent Initial Conditions from Imaginary Part in Lagrangian (H.B. Nielsen and M. Ninomiya) 9. Coupling Self-tuning to Critical Lines From Highly Compact Extra Dimensions (K. Petrov)

Regular and Chaotic Quantum Dynamics of Two-Level Atoms in a Selfconsistent Radiation Field

NASA Technical Reports Server (NTRS)

Konkov, L. E.; Prants, S. V.

1996-01-01

Dynamics of two-level atoms interacting with their own radiation field in a single-mode high-quality resonator is considered. The dynamical system consists of two second-order differential equations, one for the atomic SU(2) dynamical-group parameter and another for the field strength. With the help of the maximal Lyapunov exponent for this set, we numerically investigate transitions from regularity to deterministic quantum chaos in such a simple model. Increasing the collective coupling constant b is identical with 8(pi)N(sub 0)(d(exp 2))/hw, we observed for initially unexcited atoms a usual sharp transition to chaos at b(sub c) approx. equal to 1. If we take the dimensionless individual Rabi frequency a = Omega/2w as a control parameter, then a sequence of order-to-chaos transitions has been observed starting with the critical value a(sub c) approx. equal to 0.25 at the same initial conditions.

A superconducting battery material: Lithium gold boride (LiAu3B)

NASA Astrophysics Data System (ADS)

Aydin, Sezgin; Şimşek, Mehmet

2018-04-01

The superconducting and potential cathode material properties of ternary boride of LiAu3B have been investigated by density functional first principles. The Li-concentration effects on the actual electronic and structural properties, namely the properties of LixAu9B3 (x = 0, 1, 2) sub-systems are studied. It is remarkably shown that the existence of Li-atoms has no considerable effect on the structural properties of Au-B skeleton in LiAu3B. Then, it can be offered as a potential cathode material for Li-ion batteries with the very small volume deviation of 0.42%, and the suitable average open circuit voltage of ∼1.30 V. Furthermore, the vibrational and superconducting properties such as electron-phonon coupling constant (λ) and critical temperature (Tc) of LiAu3B are studied. The calculated results suggest that LiAu3B should be a superconductor with Tc ∼5.8 K, also.

Virial coefficients and demixing in the Asakura-Oosawa model.

PubMed

López de Haro, Mariano; Tejero, Carlos F; Santos, Andrés; Yuste, Santos B; Fiumara, Giacomo; Saija, Franz

2015-01-07

The problem of demixing in the Asakura-Oosawa colloid-polymer model is considered. The critical constants are computed using truncated virial expansions up to fifth order. While the exact analytical results for the second and third virial coefficients are known for any size ratio, analytical results for the fourth virial coefficient are provided here, and fifth virial coefficients are obtained numerically for particular size ratios using standard Monte Carlo techniques. We have computed the critical constants by successively considering the truncated virial series up to the second, third, fourth, and fifth virial coefficients. The results for the critical colloid and (reservoir) polymer packing fractions are compared with those that follow from available Monte Carlo simulations in the grand canonical ensemble. Limitations and perspectives of this approach are pointed out.

Ultrafast observation of critical nematic fluctuations and giant magnetoelastic coupling in iron pnictides

NASA Astrophysics Data System (ADS)

Patz, Aaron; Li, Tianqi; Ran, Sheng; Fernandes, Rafael M.; Schmalian, Joerg; Bud'Ko, Sergey L.; Canfield, Paul C.; Perakis, Ilias E.; Wang, Jigang

2014-02-01

Many of the iron pnictides have strongly anisotropic normal-state characteristics, important for the exotic magnetic and superconducting behaviour these materials exhibit. Yet, the origin of the observed anisotropy is unclear. Electronically driven nematicity has been suggested, but distinguishing this as an independent degree of freedom from magnetic and structural orders is difficult, as these couple together to break the same tetragonal symmetry. Here we use time-resolved polarimetry to reveal critical nematic fluctuations in unstrained Ba(Fe1-xCox)2As2. The femtosecond anisotropic response, which arises from the two-fold in-plane anisotropy of the complex refractive index, displays a characteristic two-step recovery absent in the isotropic response. The fast recovery appears only in the magnetically ordered state, whereas the slow one persists in the paramagnetic phase with a critical divergence approaching the structural transition temperature. The dynamics also reveal a gigantic magnetoelastic coupling that far exceeds electron-spin and electron-phonon couplings, opposite to conventional magnetic metals.

Micromechanical Prediction of the Effective Behavior of Fully Coupled Electro-Magneto-Thermo-Elastic Multiphase Composites

NASA Technical Reports Server (NTRS)

Aboudi, Jacob

2000-01-01

The micromechanical generalized method of cells model is employed for the prediction of the effective moduli of electro-magneto-thermo-elastic composites. These include the effective elastic, piezoelectric, piezomagnetic, dielectric, magnetic permeability, electromagnetic coupling moduli, as well as the effective thermal expansion coefficients and the associated pyroelectric and pyromagnetic constants. Results are given for fibrous and periodically bilaminated composites.

Disformally self-tuning gravity

NASA Astrophysics Data System (ADS)

Emond, William T.; Saffin, Paul M.

2016-03-01

We extend a previous self-tuning analysis of the most general scalar-tensor theory of gravity in four dimensions with second order field equations by considering a generalized coupling to the matter sector. Through allowing a disformal coupling to matter we are able to extend the Fab Four model and construct a new class of theories that are able to tune away the cosmological constant on Friedmann-Lemaitre-Robertson-Walker backgrounds.

Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.

PubMed

Mort, Brendan C; Autschbach, Jochen

2006-08-09

Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.

Quasinormal modes of the BTZ black hole under scalar perturbations with a non-minimal coupling: exact spectrum

NASA Astrophysics Data System (ADS)

Panotopoulos, Grigoris

2018-06-01

We perturb the non-rotating BTZ black hole with a non-minimally coupled massless scalar field, and we compute the quasinormal spectrum exactly. We solve the radial equation in terms of hypergeometric functions, and we obtain an analytical expression for the quasinormal frequencies. In addition, we compare our analytical results with the 6th order semi-analytical WKB method, and we find an excellent agreement. The impact of the nonminimal coupling as well as of the cosmological constant on the quasinormal spectrum is briefly discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu Cenke

In this paper, we calculate the entanglement Renyi entropy of two coupled gapless systems in general spatial dimension d. The gapless systems can be either conformal field theories or Fermi liquids. We assume the two systems are coupled uniformly in an h-dimensional submanifold of the space, with 0{<=}h{<=}d. We will focus on the scaling of the Renyi entropy with the size of the system, and its scaling with the intersystem coupling constant g. Three approaches will be used for our calculation: (1) exact calculation with ground-state wave functional, (2) perturbative calculation with functional path integral, and (3) scaling argument.

Dark energy and the BOOMERANG data.

PubMed

Amendola, L

2001-01-08

The recent high-quality BOOMERANG data allow the testing of many competing cosmological models. Here I present a seven-parameter likelihood analysis of dark energy models with exponential potential and explicit coupling to dark matter. The BOOMERANG data constrain the dimensionless coupling beta to be smaller than 0.1, an order of magnitude better than previous limits. In terms of the constant xi of nonminimally coupled theories, this amounts to xi<0.01. On the other hand, BOOMERANG does not have enough sensitivity to put constraints on the potential slope.