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.

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

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.

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].

Developing a polymeric sensor to monitor intracellular conditions

NASA Astrophysics Data System (ADS)

Mudarri, Timothy C.; Leo, Donald J.; Wood, Brett C.; Shires, Peter K.

2004-07-01

Ionic electroactive polymers have been developed as mechanical sensors or actuators, taking advantage of the electromechanical coupling of the materials. This research attempts to take advantage of the chemomechanical and chemoelectrical coupling by characterizing the transient response as the polymer undergoes an ion exchange, thus using the polymer for ionic sensing. Nafion is a biocompatible material, and an implantable polymeric ion sensor which has applications in the biomedical field for bone healing research. An ion sensor and a strain gauge could determine the effects of motion allowed at the fracture site, thus improving rehabilitation procedures for bone fractures. The charge sensitivity of the material and the capacitance of the material were analyzed to determine the transient response. Both measures indicate a change when immersed in ionic salt solutions. It is demonstrated that measuring the capacitance is the best indicator of an ion exchange. Relative to a flat response in deionized water (+/-2%), the capacitance of the polymer exhibits an exponential decay of ~25% of its peak when placed in a salt solution. A linear correlation between the time constant of the decay and the ionic size of the exchanging ion was developed that could reasonably predict a diffusing ion. Tests using an energy dispersive spectrometer (EDS) indicate that 90% of the exchange occurs in the first 20 minutes, shown by both capacitance decay and an atomic level scan. The diffusion rate time constant was found to within 0.3% of the capacitance time constant, confirming the ability of capacitance to measure ion exchange.

Calculation of exchange interaction for modified Gaussian coupled quantum dots

NASA Astrophysics Data System (ADS)

Khordad, R.

2017-08-01

A system of two laterally coupled quantum dots with modified Gaussian potential has been considered. Each quantum dot has an electron under electric and magnetic field. The quantum dots have been considered as hydrogen-like atoms. The physical picture has translated into the Heisenberg spin Hamiltonian. The Schrödinger equation using finite element method has been numerically solved. The exchange energy factor has been calculated as a functions of electric field, magnetic field, and the separation distance between the centers of the dots ( d). According to the results, it is found that there is the transition from anti-ferromagnetic to ferromagnetic for constant electric field. Also, the transition occurs from ferromagnetic to anti-ferromagnetic for constant magnetic field (B>1 T). With decreasing the distance between the centers of the dots and increasing magnetic field, the transition occurs from anti-ferromagnetic to ferromagnetic. It is found that a switching of exchange energy factor is presented without canceling the interactions of the electric and magnetic fields on the system.

Theoretical study of the magnetic behavior of hexanuclear Cu(II) and Ni(II) polysiloxanolato complexes.

PubMed

Ruiz, Eliseo; Cano, Joan; Alvarez, Santiago; Caneschi, Andrea; Gatteschi, Dante

2003-06-04

A theoretical density functional study of the exchange coupling in hexanuclear polysiloxanolato-bridged complexes of Cu(II) and Ni(II) is presented. By calculating the energies of three different spin configurations, we can obtain estimates of the first-, second-, and third-neighbor exchange coupling constants. The study has been carried out for the complete structures of the Cu pristine cluster and of the chloroenclathrated Ni complex as well as for the hypotethical pristine Ni compound and for magnetically dinuclear analogues M(2)Zn(4) (M = Cu, Ni).

Incorporation of coupled nonequilibrium chemistry into a two-dimensional nozzle code (SEAGULL)

NASA Technical Reports Server (NTRS)

Ratliff, A. W.

1979-01-01

A two-dimensional multiple shock nozzle code (SEAGULL) was extended to include the effects of finite rate chemistry. The basic code that treats multiple shocks and contact surfaces was fully coupled with a generalized finite rate chemistry and vibrational energy exchange package. The modified code retains all of the original SEAGULL features plus the capability to treat chemical and vibrational nonequilibrium reactions. Any chemical and/or vibrational energy exchange mechanism can be handled as long as thermodynamic data and rate constants are available for all participating species.

Experimental determination of exchange constants in antiferromagnetic Mn2Au

NASA Astrophysics Data System (ADS)

Sapozhnik, A. A.; Luo, C.; Ryll, H.; Radu, F.; Jourdan, M.; Zabel, H.; Elmers, Hans-Joachim

2018-05-01

Mn2Au is an important antiferromagnetic (AF) material for spintronics applications. Due to its very high Néel temperature of about 1500 K, some of the basic properties are difficult to explore, such as the AF susceptibility and the exchange constants. Experimental determination of these parameters is further hampered in thin films by the unavoidable presence of uncompensated and quasiloose spins on antisites and at interfaces. Using x-ray magnetic circular dichroism (XMCD), we measured induced perpendicular spin and orbital moments for a Mn2Au (001) film in fields up to ±8 T. By performing these measurements at a low temperature of 7 K and at room temperature (RT), we were able to separate the loose spin contribution from the susceptibility of AF coupled spins. The value of the AF exchange constant obtained with this method for a 10-nm-thick Mn2Au (001) film is (22 ±5 )meV .

REVIEW ARTICLE: Phonons and magnetoelectric interactions in Ni3V2O8

NASA Astrophysics Data System (ADS)

Yildirim, T.; Vergara, L. I.; Íñiguez, Jorge; Musfeldt, J. L.; Harris, A. B.; Rogado, N.; Cava, R. J.; Yen, F.; Chaudhury, R. P.; Lorenz, B.

2008-10-01

We present a detailed study of the zone-center phonons and magnetoelectric interactions in Ni3V2O8. Using combined neutron scattering, polarized infrared (IR) measurements and first-principles LDA+U calculations, we successfully assigned all IR-active modes, including eleven B2u phonons which can induce the observed spontaneous electric polarization. We also calculated the Born-effective charges and the IR intensities which are in surprisingly good agreement with the experimental data. Among the eleven B2u phonons, we find that only a few of them can actually induce a significant dipole moment. The exchange interactions up to a cutoff of 6.5 Å are also calculated within the LDA+U approach with different values of U for Ni, V and O atoms. We find that LSDA (i.e. U = 0) gives excellent results concerning the optimized atomic positions, bandgap and phonon energies. However, the magnitudes of the exchange constants are too large compared to the experimental Curie-Weiss constant, Θ. Including U for Ni corrects the magnitude of the superexchange constants but opens a too large electronic bandgap. We observe that including correlation at the O site is very important to get simultaneously the correct phonon energies, bandgap and exchange constants. In particular, the nearest and next-nearest exchange constants along the Ni-spine sites result in incommensurate spin ordering with a wavevector that is consistent with the experimental data. Our results also explain how the antiferromagnetic coupling between sublattices in the b and c directions is consistent with the relatively small observed value of Θ. We also find that, regardless of the values of U used, we always get the same five exchange constants that are significantly larger than the rest. Finally, we discuss how the B2u phonons and the spin structure combine to yield the observed spontaneous polarization. We present a simple phenomenological model which shows how trilinear (and quartic) couplings of one (or two) phonons to two spin operators perturbatively affects the magnon (i.e. electromagnon) and phonon energies.

Exchange coupling and magnetic anisotropy of exchanged-biased quantum tunnelling single-molecule magnet Ni3Mn2 complexes using theoretical methods based on Density Functional Theory.

PubMed

Gómez-Coca, Silvia; Ruiz, Eliseo

2012-03-07

The magnetic properties of a new family of single-molecule magnet Ni(3)Mn(2) complexes were studied using theoretical methods based on Density Functional Theory (DFT). The first part of this study is devoted to analysing the exchange coupling constants, focusing on the intramolecular as well as the intermolecular interactions. The calculated intramolecular J values were in excellent agreement with the experimental data, which show that all the couplings are ferromagnetic, leading to an S = 7 ground state. The intermolecular interactions were investigated because the two complexes studied do not show tunnelling at zero magnetic field. Usually, this exchange-biased quantum tunnelling is attributed to the presence of intermolecular interactions calculated with the help of theoretical methods. The results indicate the presence of weak intermolecular antiferromagnetic couplings that cannot explain the ferromagnetic value found experimentally for one of the systems. In the second part, the goal is to analyse magnetic anisotropy through the calculation of the zero-field splitting parameters (D and E), using DFT methods including the spin-orbit effect.

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

PubMed

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

2011-11-14

We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

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.

Influence of ligand-bridged substitution on the exchange coupling constant of chromium-wheels host complexes: a density functional theory study

NASA Astrophysics Data System (ADS)

Sadeghi Googheri, Motahare; Abolhassani, Mohammad Reza; Mirzaei, Mahmoud

2018-05-01

Designing and introducing novel wheel-shaped supramolecular as host complexes with new magnetic properties is the theme of the day. So in this study, new eight binuclear chromium (III) complexes, as models of real chromium-wheel host complexes, were designed based on changing of bridged-ligands and exchange coupling constants (J) of them were calculated using the broken symmetry density functional theory approach. Substitution of fluorine ligand in fluoro-bridged model [Cr2F(tBuCO2)2(H2O)2(OH)4]-1 by halogen anions (Cl-, Br- and I- ) decreased the antiferromagnetic exchange coupling between Cr(III) centres such that by going from F- to I- the J values became more positive. In the case of hydroxo-bridged model [Cr2OH(tBuCO2)2(H2O)2(OH)4]-1, replacement of hydroxyl by methoxy anion (OMe-) strengthened the antiferromagnetic property of the complex but substitution by sulfanide (SH-) and amide (NH2-) anions weakened it and changed the nature of complexes to ferromagnetic. Because of their different magnetic properties, these new investigated complexes can be suggested as interesting synthetic targets. Also, the J value changes due to ligand substitution were evaluated and it was found that the Cr-X bond strength and partial charges of involved atoms were the most effective factors on it.

Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex

NASA Astrophysics Data System (ADS)

Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo

2016-04-01

The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin FeIII ferromagnetically coupled and 24 diamagnetic low-spin FeII ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic FeII cations. Calculations were performed using either small Fe4 or Fe3 models or the whole Fe42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic FeIII centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties.

Investigating convergence of the reaction γp → π±Δ and tensor meson a2 exchange at high energy

NASA Astrophysics Data System (ADS)

Yu, Byung-Geel; Kong, Kook-Jin

2017-06-01

A Regge approach to the reaction processes γp →π-Δ++ and γp →π+Δ0 is presented for the description of existing data up to Eγ = 16 GeV. The model consists of the t-channel π (139) + ρ (775) +a2 (1320) exchanges which are reggeized from the relevant Born amplitude. Discussion is given on the minimal gauge prescription for the π exchange to render convergent the divergence of the u-channel Δ-pole in the former process. A new Lagrangian is constructed for the a2 NΔ coupling in this work and applied to the process for the first time with the coupling constant deduced from the duality plus vector dominance. It is shown that, while the π exchange dominates over the process, the role of the a2 exchange is crucial rather than the ρ in reproducing the cross sections for total, differential, and photon polarization asymmetry to agree with data at high energy.

A series of tetraazalene radical-bridged M2 (M = CrIII, MnII, FeII, CoII) complexes with strong magnetic exchange coupling.

PubMed

DeGayner, Jordan A; Jeon, Ie-Rang; Harris, T David

2015-11-13

The ability of tetraazalene radical bridging ligands to mediate exceptionally strong magnetic exchange coupling across a range of transition metal complexes is demonstrated. The redox-active bridging ligand N , N ', N '', N '''-tetra(2-methylphenyl)-2,5-diamino-1,4-diiminobenzoquinone ( NMePh LH 2 ) was metalated to give the series of dinuclear complexes [(TPyA) 2 M 2 ( NMePh L 2- )] 2+ (TPyA = tris(2-pyridylmethyl)amine, M = Mn II , Fe II , Co II ). Variable-temperature dc magnetic susceptibility data for these complexes reveal the presence of weak superexchange interactions between metal centers, and fits to the data provide coupling constants of J = -1.64(1) and -2.16(2) cm -1 for M = Mn II and Fe II , respectively. One-electron reduction of the complexes affords the reduced analogues [(TPyA) 2 M 2 ( NMePh L 3- ˙)] + . Following a slightly different synthetic procedure, the related complex [(TPyA) 2 CrIII2( NMePh L 3- ˙)] 3+ was obtained. X-ray diffraction, cyclic voltammetry, and Mössbauer spectroscopy indicate the presence of radical NMePh L 3- ˙ bridging ligands in these complexes. Variable-temperature dc magnetic susceptibility data of the radical-bridged species reveal the presence of strong magnetic interactions between metal centers and ligand radicals, with simulations to data providing exchange constants of J = -626(7), -157(7), -307(9), and -396(16) cm -1 for M = Cr III , Mn II , Fe II , and Co II , respectively. Moreover, the strength of magnetic exchange in the radical-bridged complexes increases linearly with decreasing M-L bond distance in the oxidized analogues. Finally, ac magnetic susceptibility measurements reveal that [(TPyA) 2 Fe 2 ( NMePh L 3- ˙)] + behaves as a single-molecule magnet with a relaxation barrier of U eff = 52(1) cm -1 . These results highlight the ability of redox-active tetraazalene bridging ligands to enable dramatic enhancement of magnetic exchange coupling upon redox chemistry and provide a rare opportunity to examine metal-radical coupling trends across a transmetallic series of complexes.

NMR experiments for the rapid identification of P=O···H-X type hydrogen bonds in nucleic acids.

PubMed

Duchardt-Ferner, Elke; Wöhnert, Jens

2017-10-01

Hydrogen bonds involving the backbone phosphate groups occur with high frequency in functional RNA molecules. They are often found in well-characterized tertiary structural motifs presenting powerful probes for the rapid identification of these motifs for structure elucidation purposes. We have shown recently that stable hydrogen bonds to the phosphate backbone can in principle be detected by relatively simple NMR-experiments, providing the identity of both the donor hydrogen and the acceptor phosphorous within the same experiment (Duchardt-Ferner et al., Angew Chem Int Ed Engl 50:7927-7930, 2011). However, for imino and hydroxyl hydrogen bond donor groups rapidly exchanging with the solvent as well as amino groups broadened by conformational exchange experimental sensitivity is severely hampered by extensive line broadening. Here, we present improved methods for the rapid identification of hydrogen bonds to phosphate groups in nucleic acids by NMR. The introduction of the SOFAST technique into 1 H, 31 P-correlation experiments as well as a BEST-HNP experiment exploiting 3h J N,P rather than 2h J H,P coupling constants enables the rapid and sensitive identification of these hydrogen bonds in RNA. The experiments are applicable for larger RNAs (up to ~ 100-nt), for donor groups influenced by conformational exchange processes such as amino groups and for hydrogen bonds with rather labile hydrogens such as 2'-OH groups as well as for moderate sample concentrations. Interestingly, the size of the through-hydrogen bond scalar coupling constants depends not only on the type of the donor group but also on the structural context. The largest coupling constants were measured for hydrogen bonds involving the imino groups of protonated cytosine nucleotides as donors.

Susceptibility of a Magnetic Impurity in Weakly Localized Regime

NASA Astrophysics Data System (ADS)

Suga, Seiichiro; Kasai, Hideaki; Okiji, Ayao

1987-12-01

Interplay between the randomness and the s-d exchange interaction is investigated theoretically in the weakly localized regime through the temperature dependence of the susceptibility. In the first half the analytic calculations are performed perturbatively in terms of the s-d exchange coupling constant. It is shown that the quantum corrections to the susceptibility construct geometric series and can be summed up as simple formulae within the framework of the most divergent approximation. In the second half the numerical calculations are performed with the use of the self-consistent ladder approximation. It is shown that the effective Curie constant decreases more rapidly with decreasing the temperature than that in the usual Kondo systems.

One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: Analysis of basic electronic effects

NASA Astrophysics Data System (ADS)

Gräfenstein, Jürgen; Cremer, Dieter

2004-12-01

For the first time, the nuclear magnetic resonance (NMR) spin-spin coupling mechanism is decomposed into one-electron and electron-electron interaction contributions to demonstrate that spin-information transport between different orbitals is not exclusively an electron-exchange phenomenon. This is done using coupled perturbed density-functional theory in conjunction with the recently developed J-OC-PSP [=J-OC-OC-PSP: Decomposition of J into orbital contributions using orbital currents and partial spin polarization)] method. One-orbital contributions comprise Ramsey response and self-exchange effects and the two-orbital contributions describe first-order delocalization and steric exchange. The two-orbital effects can be characterized as external orbital, echo, and spin transport contributions. A relationship of these electronic effects to zeroth-order orbital theory is demonstrated and their sign and magnitude predicted using simple models and graphical representations of first order orbitals. In the case of methane the two NMR spin-spin coupling constants result from totally different Fermi contact coupling mechanisms. 1J(C,H) is the result of the Ramsey response and the self-exchange of the bond orbital diminished by external first-order delocalization external one-orbital effects whereas 2J(H,H) spin-spin coupling is almost exclusively mitigated by a two-orbital steric exchange effect. From this analysis, a series of prediction can be made how geometrical deformations, electron lone pairs, and substituent effects lead to a change in the values of 1J(C,H) and 2J(H,H), respectively, for hydrocarbons.

Model for temperature-dependent magnetization of nanocrystalline materials

NASA Astrophysics Data System (ADS)

Bian, Q.; Niewczas, M.

2015-01-01

A magnetization model of nanocrystalline materials incorporating intragrain anisotropies, intergrain interactions, and texture effects has been extended to include the thermal fluctuations. The method relies on the stochastic Landau-Lifshitz-Gilbert theory of magnetization dynamics and permits to study the magnetic properties of nanocrystalline materials at arbitrary temperature below the Currie temperature. The model has been used to determine the intergrain exchange constant and grain boundary anisotropy constant of nanocrystalline Ni at 100 K and 298 K. It is found that the thermal fluctuations suppress the strength of the intergrain exchange coupling and also reduce the grain boundary anisotropy. In comparison with its value at 2 K, the interparticle exchange constant decreases by 16% and 42% and the grain boundary anisotropy constant decreases by 28% and 40% at 100 K and 298 K, respectively. An application of the model to study the grain size-dependent magnetization indicates that when the thermal activation energy is comparable to the free energy of grains, the decrease in the grain size leads to the decrease in the magnetic permeability and saturation magnetization. The mechanism by which the grain size influences the magnetic properties of nc-Ni is discussed.

Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling.

PubMed

Yin, Bing; Xue, GangLin; Li, JianLi; Bai, Lu; Huang, YuanHe; Wen, ZhenYi; Jiang, ZhenYi

2012-05-01

The exchange coupling of a group of three dinuclear sandwich-type polyoxomolybdates [MM'(AsMo7O27)2](12-) with MM' = CrCr, FeFe, FeCr are theoretically predicted from combined DFT and broken-symmetry (BS) approach. Eight different XC functionals are utilized to calculate the exchange-coupling constant J from both the full crystalline structures and model structures of smaller size. The comparison between theoretical values and accurate experimental results supports the applicability of DFT-BS method in this new type of sandwich-type dinuclear polyoxomolybdates. However, a careful choice of functionals is necessary to achieve the desired accuracy. The encouraging results obtained from calculations on model structures highlight the great potential of application of structure modeling in theoretical study of POM. Structural modeling may not only reduce the computational cost of large POM species but also be able to take into account the external field effect arising from solvent molecules in solution or counterions in crystal.

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.

Spin polarization transfer by the radical pair mechanism

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

Zarea, Mehdi, E-mail: m-zarea@northwestern.edu; Ratner, Mark A.; Wasielewski, Michael R.

2015-08-07

In a three-site representation, we study a spin polarization transfer from radical pair spins to a nearby electron or nuclear spin. The quantum dynamics of the radical pair spins is governed by a constant exchange interaction between the radical pair spins which have different Zeeman frequencies. Radical pair spins can recombine to the singlet ground state or to lower energy triplet states. It is then shown that the coherent dynamics of the radical pair induces spin polarization on the nearby third spin in the presence of a magnetic field. The spin polarization transfer depends on the difference between Zeeman frequencies,more » the singlet and triplet recombination rates, and on the exchange and dipole-dipole interactions between the different spins. In particular, the sign of the polarization depends on the exchange coupling between radical pair spins and also on the difference between singlet and triplet recombination rate constants.« less

Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex

PubMed Central

Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo

2016-01-01

The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin FeIII ferromagnetically coupled and 24 diamagnetic low-spin FeII ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic FeII cations. Calculations were performed using either small Fe4 or Fe3 models or the whole Fe42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic FeIII centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties. PMID:27033418

A simple analytical model for signal amplification by reversible exchange (SABRE) process.

PubMed

Barskiy, Danila A; Pravdivtsev, Andrey N; Ivanov, Konstantin L; Kovtunov, Kirill V; Koptyug, Igor V

2016-01-07

We demonstrate an analytical model for the description of the signal amplification by reversible exchange (SABRE) process. The model relies on a combined analysis of chemical kinetics and the evolution of the nuclear spin system during the hyperpolarization process. The presented model for the first time provides rationale for deciding which system parameters (i.e. J-couplings, relaxation rates, reaction rate constants) have to be optimized in order to achieve higher signal enhancement for a substrate of interest in SABRE experiments.

Modeling and calculation of RKKY exchange coupling to explain Ti-vacancy-induced ferromagnetism in Ta-doped TiO2

NASA Astrophysics Data System (ADS)

Majidi, Muhammad Aziz; Bupu, Annamaria; Fauzi, Angga Dito

2017-12-01

We present a theoretical study on Ti-vacancy-induced ferromagnetism in anatase TiO2. A recent experimental study has revealed room temperature ferromagnetism in Ta-doped anatase TiO2thin films (Rusydi et al., 2012) [7]. Ta doping assists the formation of Ti vacancies which then induce the formation of localized magnetic moments around the Ti vacancies. As neighboring Ti vacancies are a few unit cells apart, the ferromagnetic order is suspected to be mediated by itinerant electrons. We propose that such an electron-mediated ferromagnetism is driven by Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interaction. To examine our hypothesis, we construct a tight-binding based model Hamiltonian for the anatase TiO2 system. We calculate the RKKY exchange coupling constant of TiO2 as a function of distance between local magnetic moments at various temperatures. We model the system by taking only the layer containing a unit of TiO2, at which the Ti vacancy is believed to form, as our effective two-dimensional unit cell. Our model incorporates the Hubbard repulsive interactions between electrons occupying Ti d orbitals treated within mean-field approximation. The density of states profile resulting from the model captures the relevant electronic properties of TiO2, such as the energy gap of 3.4 eV and the n-type character, which may be a measure of the adequacy of the model. The calculated RKKY coupling constant shows that the ferromagnetic coupling extends up to 3-4 unit cells and enhances slightly as temperature is increased from 0 to 400 K. These results support our hypothesis that the ferromagnetism of this system is driven by RKKY mechanism.

Effect of intravascular-to-extravascular water exchange on the determination of blood-to-tissue transfer constant by magnetic resonance imaging.

PubMed

Cao, Y; Brown, S L; Knight, R A; Fenstermacher, J D; Ewing, J R

2005-02-01

Water exchange across capillary walls couples intra- and extravascular (IV-EV) protons and their magnetization. A bolus i.v. injection of an extracellular MRI contrast agent (MRCA) causes a large increase in the spin-lattice relaxation rate, R1, of water protons in the plasma and blood cells within the capillaries and changes the effective relaxation rate R1eff in tissue via IV-EV water exchange. An analysis of the effect of plasma-red cell and IV-EV water exchange on the MRI-measured influx and permeability of capillaries to the MRCA is presented and focused on the brain and the blood-brain barrier. The effect of arrival of a bolus of an MRCA in the capillary on the relaxation rate R1eff in tissue via IV-EV water exchange occurs more rapidly than the MRCA uptake in tissue and can dominate the initial time curve of the R1eff change before the MRCA uptake in tissue becomes significant. This raises the possibility that (tissue dependent) IV-EV rate of exchange of water molecules can affect estimates of MRCA transfer constant. We demonstrate that an approach that considers IV-EV water exchange and uses the theoretical model of blood-brain tracer distribution developed by Patlak et al. (J Cereb Blood Flow Metab 1983;3:1-7) can lead to an accurate estimate of the MRI-determined influx rate constant of the MRCA and to an underestimation of the tissue blood volume.

Spin Wave Theory in Two-Dimensional Coupled Antiferromagnets

NASA Astrophysics Data System (ADS)

Shimahara, Hiroshi

2018-04-01

We apply spin wave theory to two-dimensional coupled antiferromagnets. In particular, we primarily examine a system that consists of small spins coupled by a strong exchange interaction J1, large spins coupled by a weak exchange interaction J2, and an anisotropic exchange interaction J12 between the small and large spins. This system is an effective model of the organic antiferromagnet λ-(BETS)2FeCl4 in its insulating phase, in which intriguing magnetic phenomena have been observed, where the small and large spins correspond to π electrons and 3d spins, respectively. BETS stands for bis(ethylenedithio)tetraselenafulvalene. We obtain the antiferromagnetic transition temperature TN and the sublattice magnetizations m(T) and M(T) of the small and large spins, respectively, as functions of the temperature T. When T increases, m(T) is constant with a slight decrease below TN, even where M(T) decreases significantly. When J1 ≫ J12 and J2 = 0, an analytical expression for TN is derived. The estimated value of TN and the behaviors of m(T) and M(T) agree with the observations of λ-(BETS)2FeCl4.

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.

Correlational and thermodynamic properties of finite-temperature electron liquids in the hypernetted-chain approximation.

PubMed

Tanaka, Shigenori

2016-12-07

Correlational and thermodynamic properties of homogeneous electron liquids at finite temperatures are theoretically analyzed in terms of dielectric response formalism with the hypernetted-chain (HNC) approximation and its modified version. The static structure factor and the local-field correction to describe the strong Coulomb-coupling effects beyond the random-phase approximation are self-consistently calculated through solution to integral equations in the paramagnetic (spin unpolarized) and ferromagnetic (spin polarized) states. In the ground state with the normalized temperature θ=0, the present HNC scheme well reproduces the exchange-correlation energies obtained by quantum Monte Carlo (QMC) simulations over the whole fluid phase (the coupling constant r s ≤100), i.e., within 1% and 2% deviations from putative best QMC values in the paramagnetic and ferromagnetic states, respectively. As compared with earlier studies based on the Singwi-Tosi-Land-Sjölander and modified convolution approximations, some improvements on the correlation energies and the correlation functions including the compressibility sum rule are found in the intermediate to strong coupling regimes. When applied to the electron fluids at intermediate Fermi degeneracies (θ≈1), the static structure factors calculated in the HNC scheme show good agreements with the results obtained by the path integral Monte Carlo (PIMC) simulation, while a small negative region in the radial distribution function is observed near the origin, which may be associated with a slight overestimation for the exchange-correlation hole in the HNC approximation. The interaction energies are calculated for various combinations of density and temperature parameters ranging from strong to weak degeneracy and from weak to strong coupling, and the HNC values are then parametrized as functions of r s and θ. The HNC exchange-correlation free energies obtained through the coupling-constant integration show reasonable agreements with earlier results including the PIMC-based fitting over the whole fluid region at finite degeneracies in the paramagnetic state. In contrast, a systematic difference between the HNC and PIMC results is observed in the ferromagnetic state, which suggests a necessity of further studies on the exchange-correlation free energies from both aspects of analytical theory and simulation.

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study.

PubMed

Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi

2013-08-07

The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

Constraint on the second functional derivative of the exchange-correlation energy

NASA Astrophysics Data System (ADS)

Joubert, D. P.

2012-09-01

Using the density functional adiabatic connection approach for an N-electron system it is shown that ? γ is the coupling constant that scales the electron-electron interaction strength. For the non-interacting Kohn-Sham Hamiltonian γ = 0 and for the fully interacting system γ = 1. ? is the Hartree plus exchange-correlation energy while f 0(r) and fγ(r) are the Fukui functions of the non-interacting and interacting systems, respectively. This identity can serve to test the internal self-consistency or quality of approximate functionals. The quality of some popular approximate exchange and correlation functionals are tested for a simple model system.

Static magnetic susceptibility, crystal field and exchange interactions in rare earth titanate pyrochlores.

PubMed

Malkin, B Z; Lummen, T T A; van Loosdrecht, P H M; Dhalenne, G; Zakirov, A R

2010-07-14

The experimental temperature dependence (T = 2-300 K) of single crystal bulk and site susceptibilities of rare earth titanate pyrochlores R(2)Ti(2)O(7) (R = Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb) is analyzed in the framework of crystal field theory and a mean field approximation. Analytical expressions for the site and bulk susceptibilities of the pyrochlore lattice are derived taking into account long range dipole-dipole interactions and anisotropic exchange interactions between the nearest neighbor rare earth ions. The sets of crystal field parameters and anisotropic exchange coupling constants have been determined and their variations along the lanthanide series are discussed.

Energy levels and exchange interactions of spin clusters

NASA Astrophysics Data System (ADS)

Belorizky, E.

1993-02-01

We first describe a simple method for diagonalizing the isotropic exchange Hamiltonian of a cluster of N spins in the most general case where all the exchange constants are different. The technique, based on the rotation invariance of the system, leads to a considerable reduction of the total matrix. Simple expressions of the magnetization and susceptibility are provided and an example of the determination of the exchange constants of a complex with five Cu^{2+} ions is given. It is also shown that for a large variety of spin configurations occuring in metal complexes, it is possible to diagonalize the dominant isotropic exchange spin hamiltonian in a straightforward way by using recoupling techniques. This allows to solve problems up to a nine spin cluster with spins having different g values. This survey is pursued by the theoretical approach of the magnetic properties of interacting spins on a finite ring with a detailed study of an oligonuclear metal nitroxide complex formed by six Mn^{2+}(S = 5/2) and six free radicals (s = 1/2). The temperature behaviour of the susceptibility is interpreted with a semi-classical model of a cyclic alternate finite chain. Finally we give a procedure for determining the three exchange constants of three spin 1/2 coupled by isotropic exchange constants in the unsolved case where these constants are all dilferent. Nous décrivons d'abord une méthode simple pour diagonaliser l'Hamiltonien d'échange isotrope d'un cluster de N spins dans le cas le plus général où toutes les constantes d'échange sont différentes. La technique, basée sur l'invariance rotationnelle du système, conduit à une réduction considérable de la matrice totale. On donne des expressions simples de l'aimantation et de la susceptibilité et la méthode est appliquée à la détermination des interactions d'échange d'un complexe comprenant cinq ions Cu^{2+}. On montre également que pour une assez grande variété de configurations de spins présentes dans les complexes métalliques, on peut résoudre l'Hamiltonien de spin d'échange isotrope dominant de manière directe par des techniques de recouplage. Ceci permet de traiter des clusters jusqu'à neuf spins, ces derniers pouvant avoir des facteurs g différents. Nous poursuivons cette revue par une étude théorique des propriétés magnétiques de spins en interaction sur un anneau avec une étude détaillée d'un complexe oligonucléaire métal-nitroxyde formé de six ions Mn^{2+}(S = 5/2) et de six radicaux libres (s = 1/2). Le comportement en fonction de la température de la susceptibilité est interprété à l'aide d'un modèle semi-classique de chaine alternée cyclique. Enfin, nous donnons un procédé pour déterminer les trois constantes d'échange d'un système de trois spins 1/2 couplés par échange isotrope dans le cas non résolu où ces trois constantes sont toutes différentes.

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.

Exchange coupling transformations in Cu (II) heterospin complexes of “breathing crystals” under structural phase transitions

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

Morozov, Vitaly A.; Petrova, Marina V.; Lukzen, Nikita N., E-mail: luk@tomo.nsc.ru

2015-08-15

Family of “breathing crystals” is the polymer-chain complexes of Cu(hfac){sub 2} with nitroxides. The polymer chains consist of one-, two- or three-spin clusters. The “breathing crystals” experience simultaneous magnetic and Jahn-Teller type structural phase transitions with change of total cluster spin and drastic change of bond lengths (ca. 10-12%). For the first time the intra-cluster magnetic couplings in ”breathing crystals” have been calculated both by band structure methods GGA + U and hybrid DFT (B3LYP and PBE0) for the isolated exchange clusters. The temperature dependence of the magnetic coupling constant was calculated for two polymer-chain compounds of the “breathing crystal”more » family - C{sub 21}H{sub 19}CuF{sub 12}N{sub 4}O{sub 6} with the chains containing two-spin clusters and C{sub 22}H{sub 21}CuF{sub 12}N{sub 4}O{sub 6} with the chains of alternating three-spin clusters and one-spin sites. It was found that adding a Hubbard-like parameter not only to the copper 3d electrons but also to the oxygen 2p electrons (GGA + U{sub d} + U{sub p} approach) results in an improved description of exchange coupling in the “breathing crystal” compounds. At the same time treatment of the isolated clusters by a large basis hybrid DFT with high computational cost provides a similar quality fit of the experimental magneto-chemical data as that for the GGA + U{sub d} + U{sub p} band structure calculation scheme. Our calculations also showed that in spite of the abrupt transformation of the magnetic coupling constant under the phase transition, the band gap in the “breathing crystals” remains about the same value with temperature decrease.« less

Double proton transfer in the complex of acetic acid with methanol: Theory versus experiment

NASA Astrophysics Data System (ADS)

Fernández-Ramos, Antonio; Smedarchina, Zorka; Rodríguez-Otero, Jesús

2001-01-01

To test the approximate instanton approach to intermolecular proton-transfer dynamics, we report multidimensional ab initio bimolecular rate constants of HH, HD, and DD exchange in the complex of acetic acid with methanol in tetrahydrofuran-d8, and compare them with the NMR (nuclear magnetic resonance) experiments of Gerritzen and Limbach. The bimolecular rate constants are evaluated as products of the exchange rates and the equilibrium rate constants of complex formation in solution. The two molecules form hydrogen-bond bridges and the exchange occurs via concerted transfer of two protons. The dynamics of this transfer is evaluated in the complete space of 36 vibrational degrees of freedom. The geometries of the two isolated molecules, the complex, and the transition states corresponding to double proton transfer are fully optimized at QCISD (quadratic configuration interaction including single and double substitutions) level of theory, and the normal-mode frequencies are calculated at MP2 (Møller-Plesset perturbation theory of second order) level with the 6-31G (d,p) basis set. The presence of the solvent is taken into account via single-point calculations over the gas phase geometries with the PCM (polarized continuum model). The proton exchange rate constants, calculated with the instanton method, show the effect of the structure and strength of the hydrogen bonds, reflected in the coupling between the tunneling motion and the other vibrations of the complex. Comparison with experiment, which shows substantial kinetic isotopic effects (KIE), indicates that tunneling prevails over classic exchange for the whole temperature range of observation. The unusual behavior of the experimental KIE upon single and double deuterium substitution is well reproduced and is related to the synchronicity of two-atom tunneling.

Evolution of magnetization due to asymmetric dimerization: theoretical considerations and application to aberrant oligomers formed by apoSOD1(2SH).

PubMed

Sekhar, Ashok; Bain, Alex D; Rumfeldt, Jessica A O; Meiering, Elizabeth M; Kay, Lewis E

2016-02-17

A set of coupled differential equations is presented describing the evolution of magnetization due to an exchange reaction whereby a pair of identical monomers form an asymmetric dimer. In their most general form the equations describe a three-site exchange process that reduces to two-site exchange under certain limiting conditions that are discussed. An application to the study of sparsely populated, transiently formed sets of aberrant dimers, symmetric and asymmetric, of superoxide dismutase is presented. Fits of concentration dependent CPMG relaxation dispersion profiles provide measures of the dimer dissociation constants and both on- and off-rates. Dissociation constants on the order of 70 mM are extracted from fits of the data, with dimeric populations of ∼2% and lifetimes of ∼6 and ∼2 ms for the symmetric and asymmetric complexes, respectively. This work emphasizes the important role that NMR relaxation experiments can play in characterizing very weak molecular complexes that remain invisible to most biophysical approaches.

Symmetric and asymmetric exchange stiffnesses of transition-metal thin film interfaces in external electric field

NASA Astrophysics Data System (ADS)

Nakamura, K.; Pradipto, A.-M.; Akiyama, T.; Ito, T.; Oguchi, T.; Weinert, M.

2018-07-01

The electric-field induced modifications of the symmetric and asymmetric exchange stiffness constants for the prototypical transition-metal system of a Co monolayer on Pt(111) are determined from first-principles calculated total energy differences of spin-spiral states with oppositely rotating magnetizations in the presence of both the external field and spin-orbit coupling. The trend underlying the modifications is shown to be linked to orbital magnetism. The results demonstrate that an electric field may be a promising approach to manipulate macroscopically magnetic textures.

Microstructures, magnetic properties and coercivity mechanisms of Nd-Ce-Fe-B based alloys by Zr substitution

NASA Astrophysics Data System (ADS)

Wang, Lei; Quan, Qichen; Zhang, Lili; Hu, Xianjun; Ur Rehman, Sajjad; Jiang, Qingzheng; Du, Junfeng; Zhong, Zhenchen

2018-03-01

In this paper, the effects of Zr addition on microstructures, magnetic properties, exchange coupling, and coercivity mechanisms of Nd-Ce-Fe-B alloys fabricated by melt-spinning technique are investigated. It is found that the coercivity Hcj is enhanced significantly by Zr substitution in the (Nd0.8Ce0.2)13Fe82-xZrxB5 alloys, while the remanence Jr is reduced slightly. The Hcj increases from 12.2 to 13.7 kOe by adding Zr up to 1.5 at. %, whereas Hcj is decreased with a further increase in Zr content. The larger lattice constants and unit cell volumes of the matrix phase indicate that Zr atoms enter into the hard magnetic phase by substituting Fe sites. The reduction of Tc implies the attenuation of the exchange interaction in the 2:14:1 phase with Zr occupying the Fe sites. The weakened intergranular exchange coupling of the Zr added alloy may be attributed to the formation of a non-magnetic intergranular phase. It is worth noting that the coercivity is dominated by the pinning of domain walls at defect positions even though the nucleation of reversal domains still exists. The synergistic function between the pinning effect and the exchange coupling leads to improved magnetic properties.

Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

PubMed Central

Bao, Junwei Lucas; Zhang, Xin

2016-01-01

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C2F4), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice–Ramsperger–Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements. PMID:27834727

Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory.

PubMed

Bao, Junwei Lucas; Zhang, Xin; Truhlar, Donald G

2016-11-29

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C 2 F 4 ), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice-Ramsperger-Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements.

Computational Studies of Magnetically Doped Semiconductor Nanoclusters

NASA Astrophysics Data System (ADS)

Gutsev, Lavrenty Gennady

Spin-polarized unrestricted density functional theory is used to calculate the molecular properties of magnetic semiconductor quantum dots doped with 3d-metal atoms. We calculate total energies of the low spin antiferromagnetically coupled states using a spin-flipping algorithm leading to the broken-symmetry states. Given the novel nature of the materials studied, we simulate experimental observables such as hyperfine couplings, ionization/ energies, electron affinities, first and second order polarizabilities, band gaps and exchange coupling constants. Specifically, we begin our investigation with pure clusters of (CdSe )16 and demonstrate the dependence of molecular observables on geometrical structures. We also show that the many isomers of this cluster are energetically quite closely spaced, and thus it would be necessary to employ a battery of tests to experimentally distinguish them. Next, we discuss Mn-doping into the cage (CdSe)9 cluster as well as the zinc-blende stacking type cluster (CdSe)36. We show that the local exchange coupling mechanism is ligand-mediated superexchange and simulate the isotropic hyperfine constants. Finally, we discuss a novel study where (CdSe)9 is doped with Mn or Fe up to a full replacement of all the Cd's and discuss the transition points for the magnetic behavior and specifically the greatly differing band-gap shifts. We also outline an unexpected pattern in the polarizability of the material as metals are added and compare our results with the results from theoretical studies of the bulk material.

Measurement of the magnetic anisotropy energy constants for magneto-optical recording media

NASA Technical Reports Server (NTRS)

Hajjar, R. A.; Wu, T. H.; Mansuripur, M.

1992-01-01

Measurement of the magneto-optical polar Kerr effect is performed on rare earth-transition metal (RE-TM) amorphous films using in-plane fields. From this measurement and the measurement of the saturation magnetization using a vibrating sample magnetometer (VSM), the magnetic anisotropy constants are determined. The temperature dependence is presented of the magnetic anisotropy in the range of -175 to 175 C. The results show a dip in the anisotropy near magnetic compensation. This anomaly is explained based on the finite exchange coupling between the rare earth and transition metal subnetworks.

Magnetic exchange in {Gd(III)-radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations.

PubMed

Gupta, Tulika; Rajeshkumar, Thayalan; Rajaraman, Gopalan

2014-07-28

Density functional studies have been performed on ten different {Gd(III)-radical} complexes exhibiting both ferro and antiferromagnetic exchange interaction with an aim to assess a suitable exchange-correlation functional within DFT formalism. This study has also been extended to probe the mechanism of magnetic coupling and to develop suitable magneto-structural correlations for this pair. Our method assessments reveal the following order of increasing accuracy for the evaluation of J values compared to experimental coupling constants: B(40HF)LYP < BHandHLYP < TPSSH < PW91 < PBE < BP86 < OLYP < BLYP < PBE0 < X3LYP < B3LYP < B2PLYP. Grimme's double-hybrid functional is found to be superior compared to other functionals tested and this is followed very closely by the conventional hybrid B3LYP functional. At the basis set front, our calculations reveal that the incorporation of relativistic effect is important in these calculations and the relativistically corrected effective core potential (ECP) basis set is found to yield better Js compared to other methods. The supposedly empty 5d/6s/6p orbitals of Gd(III) are found to play an important role in the mechanism of magnetic coupling and different contributions to the exchange terms are probed using Molecular Orbital (MO) and Natural Bond Orbital (NBO) analysis. Magneto-structural correlations for Gd-O distances, Gd-O-N angles and Gd-O-N-C dihedral angles are developed where the bond angles as well as dihedral angle parameters are found to dictate the sign and strength of the magnetic coupling in this series.

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.

Co nanoparticles inserted into a porous carbon amorphous matrix: the role of cooling field and temperature on the exchange bias effect.

PubMed

Fernández-García, María Paz; Gorria, Pedro; Sevilla, Marta; Fuertes, Antonio B; Boada, Roberto; Chaboy, Jesús; Aquilanti, Giuliana; Blanco, Jesús A

2011-01-21

We report unusual cooling field dependence of the exchange bias in oxide-coated cobalt nanoparticles embedded within the nanopores of a carbon matrix. The size-distribution of the nanoparticles and the exchange bias coupling observed up to about 200 K between the Co-oxide shell (∼3-4 nm) and the ferromagnetic Co-cores (∼4-6 nm) are the key to understand the magnetic properties of this system. The estimated values of the effective anisotropy constant and saturation magnetization obtained from the fit of the zero-field cooling and field cooling magnetization vs. temperature curves agree quite well with those of the bulk fcc-Co.

Kinetics of hydrogen isotope exchange in β-phase Pd-H-D

DOE PAGES

Luo, Weifang; Cowgill, Donald F.

2015-07-22

Hydrogen isotope gas exchange within palladium powders is examined using a batch-type reactor coupled to a residual gas analyzer (RGA). Furthermore, the exchange rates in both directions (H 2 + PdD and D 2 + PdH) are measured in the temperature range 178–323 K for the samples with different particle sizes. The results show this batch-type exchange is closely approximated as a first-order kinetic process with a rate directly proportional to the surface area of the powder particles. An exchange rate constant of 1.40 ± 0.24 μmol H 2/atm cm 2 s is found for H 2 + PdD atmore » 298 K, 1.4 times higher than that for D 2 + PdH, with an activation energy of 25.0 ± 3.2 kJ/mol H for both exchange directions. Finally, a comparison of exchange measurement techniques shows these coefficients, and the fundamental exchange probabilities are in good agreement with those obtained by NMR and flow techniques.« less

Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

PubMed

Seo, Dong-Kyun

2007-11-14

We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

Exchange bias and perpendicular anisotropy study of ultrathin Pt-Co-Pt-IrMn multilayers sputtered on float glass

NASA Astrophysics Data System (ADS)

Laval, M.; Lüders, U.; Bobo, J. F.

2007-09-01

We have prepared ultrathin Pt-Co-Pt-IrMn polycrystalline multilayers on float-glass substrates by DC magnetron sputtering. We have determined the optimal set of thickness for both Pt layers, the Co layer and the IrMn biasing layer so that these samples exhibit at the same time out-of-plane magnetic anisotropy and exchange bias. Kerr microscopy domain structure imaging evidences an increase of nucleation rate accompanied with inhomogeneous magnetic behavior in the case of exchange-biased films compared to Pt-Co-Pt trilayers. Polar hysteresis loops are measured in obliquely applied magnetic field conditions, allowing us to determine both perpendicular anisotropy effective constant Keff and exchange-bias coupling JE, which are significantly different from the ones determined by standard switching field measurements.

Exploratory studies of new avenues to achieve high electromechanical response and high dielectric constant in polymeric materials

NASA Astrophysics Data System (ADS)

Huang, Cheng

High performance soft electronic materials are key elements in advanced electronic devices for broad range applications including capacitors, actuators, artificial muscles and organs, smart materials and structures, microelectromechanical (MEMS) and microfluidic devices, acoustic devices and sensors. This thesis exploits new approaches to improve the electromechanical response and dielectric response of these materials. By making use of novel material phenomena such as large anisotropy in dipolar response in liquid crystals (LCs) and all-organic composites in which high dielectric constant organic solids and conductive polymers are either physically blended into or chemically grafted to a polymer matrix, we demonstrate that high dielectric constant and high electromechanical conversion efficiency comparable to that in ceramic materials can be achieved. Nano-composite approach can also be utilized to improve the performance of the electronic electroactive polymers (EAPs) and composites, for example, exchange coupling between the fillers and matrix with very large dielectric contrast can lead to significantly enhance the dielectric response as well as electromechanical response when the heterogeneity size of the composite is comparable to the exchange length. In addition to the dielectric composites, in which high dielectric constant fillers raise the dielectric constant of composites, conductive percolation can also lead to high dielectric constant in polymeric materials. An all-polymer percolative composite is introduced which exhibits very high dielectric constant (>7,000). The flexible all-polymer composites with a high dielectric constant make it possible to induce a high electromechanical response under a much reduced electric field in the field effect electroactive polymer (EAP) actuators (a strain of 2.65% with an elastic energy density of 0.18 J/cm3 can be achieved under a field of 16 V/mum). Agglomeration of the particles can also be effectively prevented by in situ preparation. High dielectric constant copper phthalocyanine oligomer and conductive polyaniline oligomer were successfully bonded to polyurethane backbone to form fully functionalized nano-phase polymers. Improvement of dispersibility of oligomers in polymer matrix makes the system self-organize the nanocomposites possessing oligomer nanophase (below 30nm) within the fully functionalized polymers. The resulting nanophase polymers significantly enhance the interface effect, which through the exchange coupling raises the dielectric response markedly above that expected from simple mixing rules for dielectric composites. Consequently, these nano-phase polymers offer a high dielectric constant (a dielectric constant near 1,000 at 20 Hz), improve the breakdown field and mechanical properties, and exhibit high electromechanical response. A longitudinal strain of more than -14% can be induced under a much reduced field, 23 V/mum, with an elastic energy density of higher than 1 J/cm3. The elastic modulus is as high as 100MPa, and a transverse strain is 7% under the same field. (Abstract shortened by UMI.)

Coupled granular/continuous medium for thermally stable perpendicular magnetic recording

NASA Astrophysics Data System (ADS)

Sonobe, Y.; Weller, D.; Ikeda, Y.; Takano, K.; Schabes, M. E.; Zeltzer, G.; Do, H.; Yen, B. K.; Best, M. E.

2001-10-01

We studied coupled granular/continuous (CGC) perpendicular media consisting of a continuous multilayer structure and a granular layer. The addition of Co/Pt multilayers decreased the nucleation field from 200 to -1800 Oe and increased the squareness from 0.9 to 1.0. The moment decay at room temperature was significantly reduced from -4.8% to -0.05% per decade. At elevated temperatures, strong exchange coupling between a granular layer and a continuous layer is needed for thermal stability. The exchange-coupled continuous layer reduces thermal demagnetization as it effectively increases the grain size, tightens the grain distribution, and prevents the reversal of individual grains. Magnetic Force Microscope image showed a larger magnetic cluster size for the CGC structure. Compared to the CoCr 18Pt 12 medium, the CGC medium had 2.3 dB higher output. However, the noise for the CGC medium increased with the recording density, while the noise for the CoCr 18Pt 12 medium remained constant from 4 to 15 kfc/mm. Further optimization and noise reduction are still required for future high density recording.

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

The Hydrogenase Activity of the Molybdenum/Copper-containing Carbon Monoxide Dehydrogenase of Oligotropha carboxidovorans*

PubMed Central

Wilcoxen, Jarett; Hille, Russ

2013-01-01

The reaction of the air-tolerant CO dehydrogenase from Oligotropha carboxidovorans with H2 has been examined. Like the Ni-Fe CO dehydrogenase, the enzyme can be reduced by H2 with a limiting rate constant of 5.3 s−1 and a dissociation constant Kd of 525 μm; both kred and kred/Kd, reflecting the breakdown of the Michaelis complex and the reaction of free enzyme with free substrate in the low [S] regime, respectively, are largely pH-independent. During the reaction with H2, a new EPR signal arising from the Mo/Cu-containing active site of the enzyme is observed which is distinct from the signal seen when the enzyme is reduced by CO, with greater g anisotropy and larger hyperfine coupling to the active site 63,65Cu. The signal also exhibits hyperfine coupling to at least two solvent-exchangeable protons of bound substrate that are rapidly exchanged with solvent. Proton coupling is also evident in the EPR signal seen with the dithionite-reduced native enzyme, and this coupling is lost in the presence of bicarbonate. We attribute the coupled protons in the dithionite-reduced enzyme to coordinated water at the copper site in the native enzyme and conclude that bicarbonate is able to displace this water from the copper coordination sphere. On the basis of our results, a mechanism for H2 oxidation is proposed which involves initial binding of H2 to the copper of the binuclear center, displacing the bound water, followed by sequential deprotonation through a copper-hydride intermediate to reduce the binuclear center. PMID:24165123

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

ANISOTROPY DETERMINATIONS IN EXCHANGE SPRING MAGNETS.

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

LEWIS,L.H.; HARLAND,C.L.

2002-08-18

Ferromagnetic nanocomposites, or ''exchange spring'' magnets, possess a nanoscaled microstructure that allows intergrain magnetic exchange forces to couple the constituent grains and alter the system's effective magnetic anisotropies. While the effects of the anisotropy alterations are clearly seen in macroscopic magnetic measurement, it is extremely difficult to determine the detailed effects of the system's exchange coupling, such as the interphase exchange length, the inherent domain wall widths or the effective anisotropies of the system. Clarification of these materials parameters may be obtained from the ''micromagnetic'' phenomenological model, where the assumption of magnetic reversal initiating in the magnetically-soft regions of themore » exchange-spring maqet is explicitly included. This approach differs from that typically applied by other researchers and allows a quantitative estimate of the effective anisotropies of an exchange spring system. Hysteresis loops measured on well-characterized nanocomposite alloys based on the composition Nd{sub 2}Fe{sub 14}B + {alpha}-Fe at temperatures above the spin reorientation temperature were analyzed within the framework of the micromagnetic phenomenological model. Preliminary results indicate that the effective anisotropy constant in the material is intermediate to that of bulk {alpha}-Fe and bulk Nd{sub 2}Fe{sub 14}B and increases with decreasing temperature. These results strongly support the idea that magnetic reversal in nanocomposite systems initiates in the lower-anisotropy regions of the system, and that the soft-phase regions become exchange-hardened by virtue of their proximity to the magnetically-hard regions.« less

Acetylcholinesterase-catalyzed acetate - water oxygen exchange studied by /sup 13/C-NMR

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

Van Etten, R.L.; Dayton, B.; Cortes, S.

1986-05-01

The kinetics of the oxygen exchange reaction between (l-/sup 13/C,/sup 18/O/sub 2/)acetate and H/sub 2//sup 16/O catalyzed by homogeneous acetyl-cholinesterase from the electric eel, Electrophorus electricus, was studied using the /sup 18/O-isotope-induced shift on /sup 13/C-nuclear magnetic resonance spectra. Pseudo-first-order rate constants for the exchange reactions were determined at pH values from 4.5 to 8. The exchange reaction exhibits a maximum at pH 5.8. The apparent catalytic rate constant for the exchange reaction is 10/sup 2/ to 10/sup 4/ times smaller than that for the deacylation of the acetyl-enzyme intermediate over the pH range tested. Oxygen exchange occurs by amore » random sequential pathway rather than by multiple (coupled) exchange. The inhibition of acetylcholinesterase by sodium acetate showed a sigmoidal dependence on pH, with K/sub i/ increasing 2.5 orders of magnitude over the pH range. Protonation of an active site residue having an apparent pKa of 6.8 is associated with an increase in acetate binding. Deacylation also exhibits a sigmoidal dependence on (H/sup +/). The experimental data fits titration curves with inflection points at 5.0 +/- 0.3 and 6.7 +/-0.1. Results support the role of histidine in acetylation of the active site serine, but the conjugate base of another active site residue with a pKa of 5.0 appears necessary for maximal catalytic activity in both the deacylation and exchange reactions.« less

Use of pressure in reversed-phase liquid chromatography to study protein conformational changes by differential deuterium exchange.

PubMed

Makarov, Alexey A; Schafer, Wes A; Helmy, Roy

2015-02-17

The market of protein therapeutics is exploding, and characterization methods for proteins are being further developed to understand and explore conformational structures with regards to function and activity. There are several spectroscopic techniques that allow for analyzing protein secondary structure in solution. However, a majority of these techniques need to use purified protein, concentrated enough in the solution to produce a relevant spectrum. In this study, we describe a novel approach which uses ultrahigh pressure liquid chromatography (UHPLC) coupled with mass-spectrometry (MS) to explore compressibility of the secondary structure of proteins under increasing pressure detected by hydrogen-deuterium exchange (HDX). Several model proteins were used for these studies. The studies were conducted with UHPLC in isocratic mode at constant flow rate and temperature. The pressure was modified by a backpressure regulator up to about 1200 bar. It was found that the increase of retention factors upon pressure increase, at constant flow rate and temperature, was based on reduction of the proteins' molecular molar volume. The change in the proteins' molecular molar volume was caused by changes in protein folding, as was revealed by differential deuterium exchange. The degree of protein folding under certain UHPLC conditions can be controlled by pressure, at constant temperature and flow rate. By modifying pressure during UHPLC separation, it was possible to achieve changes in protein folding, which were manifested as changes in the number of labile protons exchanged to deuterons, or vice versa. Moreover, it was demonstrated with bovine insulin that a small difference in the number of protons exchanged to deuterons (based on protein folding under pressure) could be observed between batches obtained from different sources. The use of HDX during UHPLC separation allowed one to examine protein folding by pressure at constant flow rate and temperature in a mixture of sample solution with minimal amounts of sample used for analysis.

Imino proton exchange and base-pair kinetics in the AMP-RNA aptamer complex.

PubMed

Nonin, S; Jiang, F; Patel, D J

1997-05-02

We report on the dynamics of base-pair opening in the ATP-binding asymmetric internal loop and flanking base-pairs of the AMP-RNA aptamer complex by monitoring the exchange characteristics of the extremely well resolved imino protons in the NMR spectrum of the complex. The kinetics of imino proton exchange as a function of basic pH or added ammonia catalyst are used to measure the apparent base-pair dissociation constants and lifetimes of Watson-Crick and mismatched base-pairs, as well as the solvent accessibility of the unpaired imino protons in the complex. The exchange characteristics of the imino protons identify the existence of four additional hydrogen bonds stabilizing the conformation of the asymmetric ATP-binding internal loop that were not detected by NOEs and coupling constants alone, but are readily accommodated in the previously reported solution structure of the AMP-RNA aptamer complex published from our laboratory. The hydrogen exchange kinetics of the non-Watson-Crick pairs in the asymmetric internal loop of the AMP-RNA aptamer complex have been characterized and yield apparent dissociation constants (alphaKd) that range from 10(-2) to 10(-7). Surprisingly, three of these alphaKd values are amongst the lowest measured for all base-pairs in the AMP-RNA aptamer complex. Comparative studies of hydrogen exchange of the imino protons in the free RNA aptamer and the AMP-RNA aptamer complex establish that complexation stabilizes not only the bases within the ATP-binding asymmetric internal loop, but also the flanking stem base-pairs (two pairs on either side) of the binding site. We also outline some preliminary results related to the exchange properties of a sugar 2'-hydroxyl proton of a guanosine residue involved in a novel hydrogen bond that has been shown to contribute to the immobilization of the bound AMP by the RNA aptamer, and whose resonance is narrow and downfield shifted in the spectrum.

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.

Relativistic Quark Model Based Description of Low Energy NN Scattering

NASA Astrophysics Data System (ADS)

Antalik, R.; Lyubovitskij, V. E.

A model describing the NN scattering phase shifts is developed. Two nucleon interactions induced by meson exchange forces are constructed starting from π, η, η‧ pseudoscalar-, the ρ, ϕ, ω vector-, and the ɛ(600), a0, f0(1400) scalar — meson-nucleon coupling constants, which we obtained within a relativistic quantum field theory based quark model. Working within the Blankenbecler-Sugar-Logunov-Tavkhelidze quasipotential dynamics, we describe the NN phase shifts in a relativistically invariant way. In this procedure we use phenomenological form factor cutoff masses and effective ɛ and ω meson-nucleon coupling constants, only. Resulting NN phase shifts are in a good agreement with both, the empirical data, and the entirely phenomenological Bonn OBEP model fit. While the quality of our description, evaluated as a ratio of our results to the Bonn OBEP model χ2 ones is about 1.2, other existing (semi)microscopic results gave qualitative results only.

The exchange interaction effects on magnetic properties of the nanostructured CoPt particles

NASA Astrophysics Data System (ADS)

Komogortsev, S. V.; Iskhakov, R. S.; Zimin, A. A.; Filatov, E. Yu.; Korenev, S. V.; Shubin, Yu. V.; Chizhik, N. A.; Yurkin, G. Yu.; Eremin, E. V.

2016-03-01

Various manifestations of the exchange interaction effects in magnetization curves of the CoPt nanostructured particles are demonstrated and discussed. The inter-grain exchange constant A in the sponge-like agglomerates of crystallites is estimated as A=(7±1) pJ/m from the approach magnetization to saturation curves that is in good agreement with A=(6.6±0.5) pJ/m obtained from Bloch T 3/2 law. The fractal dimensionality of the exchange coupled crystallite system in the porous media of the disordered CoPt alloy d=(2.60±0.18) was estimated from the approach magnetization to saturation curve. Coercive force decreases with temperature as Hc T 3/2 which is assumed to be a consequence of the magnetic anisotropy energy reduction due to the thermal spin wave excitations in the investigated CoPt particles.

Spatial distribution characteristics of magnetization in exchange-coupled bilayers with mutually orthogonal anisotropies

NASA Astrophysics Data System (ADS)

Xiang, Y.; Chen, C. W.

2017-05-01

The magnetization distribution of a bilayer exchange spring system with mutually orthogonal anisotropies was investigated by micromagnetic simulation. Results showed that the spatial change rate of the magnetization direction could be engineered by varying the material parameters, layer thicknesses, and magnetic field. When no magnetic field is applied, this angular change rate is determined by three parameter ratios: a ratio of the exchange energy and anisotropy constants of both layers and two thickness ratios of both layers. If these three ratios are kept invariant, the ratio of the angular change of the soft layer over the hard layer will remain the same. When a magnetic field is applied, two more ratios concerning the magnetic field should be added to determine the spatial angular change of the magnetization direction.

Renner-Teller quantum dynamics of NH(a(1)Delta) + H reactions on the NH(2) A(2)A(1) and X(2)B(1) coupled surfaces.

PubMed

Defazio, P; Gamallo, P; González, M; Petrongolo, C

2010-09-16

Four reactions NH(a1Delta) + H′(2S) are investigated by the quantum mechanical real wavepacket method, taking into account nonadiabatic Renner-Teller (RT) and rovibronic Coriolis couplings between the involved states. We consider depletion (d) to N(2D) + H2(X1Sigmag+), exchange (e) to NH′(a1Delta) + H(2S), quenching (q) to NH(X3Sigma-) + H′(2S), and exchange-quenching (eq) to NH′(X3Sigma-) + H(2S). We extend our RT theory to a general AB + C collision using a geometry-dependent but very simple and empirical RT matrix element. Reaction probabilities, cross sections, and rate constants are presented, and RT results are compared with Born-Oppenheimer (BO), experimental, and semiclassical data. The nonadiabatic couplings open two new channels, (q) and (eq), and increase the (d) and (e) reactivity with respect to the BO one, when NH(a1Delta) is rotationally excited. In this case, the quantum cross sections are larger than the semiclassical ones at low collision energies. The calculated rate constants at 300 K are k(d) = 3.06, k(e) = 3.32, k(q) = 1.44, and k(eq) = 1.70 in 10(-11) cm3 s(-1) compared with the measured values k(d) = (3.2 =/- 1.7), k(q + eq) = (1.7 +/- 0.3), and k(total) = (4.8 +/- 1.7). The theoretical depletion rate is thus in good agreement with the experimental value, but the quenching and total rates are overestimated, because the present RT couplings are too large. This discrepancy is probably due to our simple and empirical RT matrix element.

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.

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.

Disparate ultrafast dynamics of itinerant and localized magnetic moments in gadolinium metal

PubMed Central

Frietsch, B.; Bowlan, J.; Carley, R.; Teichmann, M.; Wienholdt, S.; Hinzke, D.; Nowak, U.; Carva, K.; Oppeneer, P. M.; Weinelt, M.

2015-01-01

The Heisenberg–Dirac intra-atomic exchange coupling is responsible for the formation of the atomic spin moment and thus the strongest interaction in magnetism. Therefore, it is generally assumed that intra-atomic exchange leads to a quasi-instantaneous aligning process in the magnetic moment dynamics of spins in separate, on-site atomic orbitals. Following ultrashort optical excitation of gadolinium metal, we concurrently record in photoemission the 4f magnetic linear dichroism and 5d exchange splitting. Their dynamics differ by one order of magnitude, with decay constants of 14 versus 0.8 ps, respectively. Spin dynamics simulations based on an orbital-resolved Heisenberg Hamiltonian combined with first-principles calculations explain the particular dynamics of 5d and 4f spin moments well, and corroborate that the 5d exchange splitting traces closely the 5d spin-moment dynamics. Thus gadolinium shows disparate dynamics of the localized 4f and the itinerant 5d spin moments, demonstrating a breakdown of their intra-atomic exchange alignment on a picosecond timescale. PMID:26355196

Modelling non-steady-state isotope enrichment of leaf water in a gas-exchange cuvette environment.

PubMed

Song, Xin; Simonin, Kevin A; Loucos, Karen E; Barbour, Margaret M

2015-12-01

The combined use of a gas-exchange system and laser-based isotope measurement is a tool of growing interest in plant ecophysiological studies, owing to its relevance for assessing isotopic variability in leaf water and/or transpiration under non-steady-state (NSS) conditions. However, the current Farquhar & Cernusak (F&C) NSS leaf water model, originally developed for open-field scenarios, is unsuited for use in a gas-exchange cuvette environment where isotope composition of water vapour (δv ) is intrinsically linked to that of transpiration (δE ). Here, we modified the F&C model to make it directly compatible with the δv -δE dynamic characteristic of a typical cuvette setting. The resultant new model suggests a role of 'net-flux' (rather than 'gross-flux' as suggested by the original F&C model)-based leaf water turnover rate in controlling the time constant (τ) for the approach to steady sate. The validity of the new model was subsequently confirmed in a cuvette experiment involving cotton leaves, for which we demonstrated close agreement between τ values predicted from the model and those measured from NSS variations in isotope enrichment of transpiration. Hence, we recommend that our new model be incorporated into future isotope studies involving a cuvette condition where the transpiration flux directly influences δv . There is an increasing popularity among plant ecophysiologists to use a gas-exchange system coupled to laser-based isotope measurement for investigating non-steady state (NSS) isotopic variability in leaf water (and/or transpiration); however, the current Farquhar & Cernusak (F&C) NSS leaf water model is unsuited for use in a gas-exchange cuvette environment due to its implicit assumption of isotope composition of water vapor (δv ) being constant and independent of that of transpiration (δE ). In the present study, we modified the F&C model to make it compatible with the dynamic relationship between δv and δE as is typically associated with a cuvette setting. Using an experiment conducted on cotton leaves, we show that the modified NSS model performed well in predicting the time constant for the exponential approach of leaf water toward steady state under cuvette conditions. Such a result demonstrates the applicability of this new model to gas-exchange cuvette conditions where the transpiration flux directly influences δv , and therefore suggests the need to incorporate this model into future isotope studies that employ a laser-cuvette coupled system. © 2015 John Wiley & Sons Ltd.

Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster.

PubMed

Gould, Tim; Pittalis, Stefano

2017-12-15

Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here, we introduce a guaranteed single-valued "Hartree-exchange" ensemble density functional, E_{Hx}[n], in terms of the right derivative of the universal ensemble density functional with respect to the coupling constant at vanishing interaction. We show that E_{Hx}[n] is straightforwardly expressible using block eigenvalues of a simple matrix [Eq. (14)]. Specialized expressions for E_{Hx}[n] from the literature, including those involving superpositions of Slater determinants, can now be regarded as originating from the unifying picture presented here. We thus establish a clear and practical description for Hartree and exchange in ensemble systems.

High temperature coercive field behavior of Fe-Zr powder

NASA Astrophysics Data System (ADS)

Mishra, Debabrata; Perumal, A.; Srinivasan, A.

2009-04-01

We report the investigation of high temperature coercive field behavior of Fe80Zr20 nanocrystalline alloy powder having two-phase microstructure prepared by mechanical alloying process. Thermomagnetization measurement shows the presence of two different magnetic phase transitions corresponding to the amorphous matrix and nonequilibrium Fe(Zr) solid solution. Temperature dependent coercivity exhibits a sharp increase in its value close to the Curie temperature of the amorphous matrix. This feature is attributed to the loss of intergranular ferromagnetic exchange coupling between the nanocrystallites due to the paramagnetic nature of the amorphous matrix. The temperature dependent coercive field behavior is ascribed to the variations in both the effective anisotropy and the exchange stiffness constant with temperature.

First-principles study on half-metallic ferromagnetic properties of Zn1- x V x Se ternary alloys

NASA Astrophysics Data System (ADS)

Khatta, Swati; Tripathi, S. K.; Prakash, Satya

2017-09-01

The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn1- x V x Se. The generalized gradient approximation is used for exchange-correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p-d, and p-d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band-impurity (s and p-d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band-impurity (p-d) exchange interaction.

Determination of long-range scalar (1)H-(1)H coupling constants responsible for polarization transfer in SABRE.

PubMed

Eshuis, Nan; Aspers, Ruud L E G; van Weerdenburg, Bram J A; Feiters, Martin C; Rutjes, Floris P J T; Wijmenga, Sybren S; Tessari, Marco

2016-04-01

SABRE (Signal Amplification By Reversible Exchange) nuclear spin hyperpolarization method can provide strongly enhanced NMR signals as a result of the reversible association of small molecules with para-hydrogen (p-H2) at an iridium metal complex. The conversion of p-H2 singlet order to enhanced substrate proton magnetization within such complex is driven by the scalar coupling interactions between the p-H2 derived hydrides and substrate nuclear spins. In the present study these long-range homonuclear couplings are experimentally determined for several SABRE substrates using an NMR pulse sequence for coherent hyperpolarization transfer at high magnetic field. Pyridine and pyrazine derivatives appear to have a similar ∼1.2 Hz (4)J coupling to p-H2 derived hydrides for their ortho protons, and a much lower (5)J coupling for their meta protons. Interestingly, the (4)J hydride-substrate coupling for five-membered N-heterocyclic substrates is well below 1 Hz. Copyright © 2016 Elsevier Inc. All rights reserved.

Determination of long-range scalar 1H-1H coupling constants responsible for polarization transfer in SABRE

NASA Astrophysics Data System (ADS)

Eshuis, Nan; Aspers, Ruud L. E. G.; van Weerdenburg, Bram J. A.; Feiters, Martin C.; Rutjes, Floris P. J. T.; Wijmenga, Sybren S.; Tessari, Marco

2016-04-01

SABRE (Signal Amplification By Reversible Exchange) nuclear spin hyperpolarization method can provide strongly enhanced NMR signals as a result of the reversible association of small molecules with para-hydrogen (p-H2) at an iridium metal complex. The conversion of p-H2 singlet order to enhanced substrate proton magnetization within such complex is driven by the scalar coupling interactions between the p-H2 derived hydrides and substrate nuclear spins. In the present study these long-range homonuclear couplings are experimentally determined for several SABRE substrates using an NMR pulse sequence for coherent hyperpolarization transfer at high magnetic field. Pyridine and pyrazine derivatives appear to have a similar ∼1.2 Hz 4J coupling to p-H2 derived hydrides for their ortho protons, and a much lower 5J coupling for their meta protons. Interestingly, the 4J hydride-substrate coupling for five-membered N-heterocyclic substrates is well below 1 Hz.

Tuning the exchange bias in NiFe/Fe-oxide bilayers by way of different Fe-oxide based mixtures made with an ion-beam deposition technique.

PubMed

Lin, K W; Kol, P H; Guo, Z Y; Ouyang, H; van Lierop, J

2007-01-01

We have investigated the structural and magnetic properties of ion-beam deposited polycrystalline NiFe (25 nm)/Fe-oxide (35 nm) bilayers. A film prepared with an assist beam O2 to Ar gas ratio of 0% during deposition had a bottom layer that consisted of pure b.c.c. Fe (a = 2.87 A) whereas films prepared with 19%O2/Ar and 35%O2/Ar had either Fe3O4 (a = 8.47 angstroms) or alpha-Fe2O3 (a = 5.04 angstroms, c = 13.86 angstroms) bottom layers, respectively. Cross-sectional transmission electron microscopy revealed a smooth interface between the top nano-columnar NiFe and bottom nano-columnar Fe-oxide layer for all films. At room temperature, the observed coercivity (Hc approximately 25 Oe) for a film prepared with 19% O2/Ar indicates the existence of a magnetically hard ferrimagnetic Fe3O4 phase that is enhancing the plain NiFe (Hc approximately 2 Oe) by way of exchange coupling. A significant amount of exchange bias is observed below 50 K, and at 10 K the size of exchange bias hysteresis loops shift increases with increasing oxygen in the films. Furthermore, the strongest exchange coupling (H(ex) approximately 135 Oe at 10 K) is with alpha-Fe2O3 (35% O2/Ar) as the bottom film layer. This indicates that the pure antiferromagnetic phases work better than ferrimagnetic phases when in contact with ferromagnetic NiFe. H(ex) (T) is well described by an effective AF domain wall energy that creates an exchange field with a (1 - T/T(crit)) temperature dependence. Hc (T) exhibits three distinct regimes of constant temperature that may indicate the existence of different AF spin populations that couple to the FM layer at different temperatures.

Exchange field and Hc dependence on the ferromagnetic material in exchange couples with CoO (abstract)

NASA Astrophysics Data System (ADS)

Takano, Kentaro; Berkowitz, A. E.

1997-04-01

As recording density increases, magnetoresistive (MR) sensors are becoming increasingly important in read heads. NixCo(1-x)O is receiving technological attention for biasing magnetoresistive sensors as a robust alternative to FeMn. The interfacial exchange coupling between a ferromagnetic (FM) layer and an antiferromagnetic (AFM) is observed as an exchange field and an enhanced coercive field of the FM layer. The AFM/FM coupling is sensitive to the interfacial structure and the AFM and FM magnetic parameters. In this work, we deposited various FM layers on similar 300 Å CoO base layers to study the dependence of the FM exchange integral parameter J on the exchange HE and coercive HC fields. CoO was selected as the AFM material because (i) its simple spin and crystal structures facilitate the structural characterization and modeling of its magnetic properties, and (ii) it's modest Néel temperature of 300 K facilitates the use of a superconducting quantum interference device for the magnetic measurements at temperatures ranging from 5 to 400 K. The 300 Å CoO films were reactively sputtered on silicon substrates and capped with various 300 Å FM films, Ni, Co, Fe, and permalloy (Ni81Fe19). The 300 Å CoO base layer films were polycrystalline with columnar grains. The CoO deposition conditions were reproduced to ensure similar structural and magnetic interfacial AF environments. The observed HE temperature dependence cannot be explained by current theoretical models. The temperature dependence of the exchange fields have the common features (i) a blocking temperature Tb=300 K, which corresponds to the bulk Néel temperature of CoO, (ii) a rise in the exchange field with decreasing temperature, (iii) an intermediate temperature region of constant HE (plateau value), and (iv) a second region of linearly increasing HE with decreasing temperatures down to 0 K. The plateau value of the HE decreased inversely with increasing FM magnetization as predicted by theory. The low-temperature increase of HE is more significant in the FM with higher exchange integral J values. The crossover temperature from the plateau to the low-temperature rise in HE appears to be dependent on FM's J value. The increase in the interfacial coupling strength could suggest the magnetic ordering of a secondary phase localized at the interfacial atoms. The temperature dependence of HC enhancement does not share the nonlinear temperature behavior of HE. For T<300 K, HC increases linearly with decreasing temperatures down to 10 K. Although the HC enhancement may have magnetoelastic contributions, the disappearance of the linear enhancement at 300 K, the Néel temperature of CoO, indicates that the dominant mechanism is the interfacial magnetic coupling.

A series of tetraazalene radical-bridged M2 (M = CrIII, MnII, FeII, CoII) complexes with strong magnetic exchange coupling† †Electronic supplementary information (ESI) available: Experimental details, UV/Vis/NIR spectra for 2–8, additional magnetic data for 4–8, crystallographic data, selected bond distances, and crystallographic information files (CIFs) for 1, 2·0.4THF, 3·2.5THF, 4·2.5THF, and 5·2.9MeCN (CCDC 1414648–1414652). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc02725j

PubMed Central

DeGayner, Jordan A.; Jeon, Ie-Rang

2015-01-01

The ability of tetraazalene radical bridging ligands to mediate exceptionally strong magnetic exchange coupling across a range of transition metal complexes is demonstrated. The redox-active bridging ligand N,N′,N′′,N′′′-tetra(2-methylphenyl)-2,5-diamino-1,4-diiminobenzoquinone (NMePhLH2) was metalated to give the series of dinuclear complexes [(TPyA)2M2(NMePhL2–)]2+ (TPyA = tris(2-pyridylmethyl)amine, M = MnII, FeII, CoII). Variable-temperature dc magnetic susceptibility data for these complexes reveal the presence of weak superexchange interactions between metal centers, and fits to the data provide coupling constants of J = –1.64(1) and –2.16(2) cm–1 for M = MnII and FeII, respectively. One-electron reduction of the complexes affords the reduced analogues [(TPyA)2M2(NMePhL3–˙)]+. Following a slightly different synthetic procedure, the related complex [(TPyA)2CrIII2(NMePhL3–˙)]3+ was obtained. X-ray diffraction, cyclic voltammetry, and Mössbauer spectroscopy indicate the presence of radical NMePhL3–˙ bridging ligands in these complexes. Variable-temperature dc magnetic susceptibility data of the radical-bridged species reveal the presence of strong magnetic interactions between metal centers and ligand radicals, with simulations to data providing exchange constants of J = –626(7), –157(7), –307(9), and –396(16) cm–1 for M = CrIII, MnII, FeII, and CoII, respectively. Moreover, the strength of magnetic exchange in the radical-bridged complexes increases linearly with decreasing M–L bond distance in the oxidized analogues. Finally, ac magnetic susceptibility measurements reveal that [(TPyA)2Fe2(NMePhL3–˙)]+ behaves as a single-molecule magnet with a relaxation barrier of Ueff = 52(1) cm–1. These results highlight the ability of redox-active tetraazalene bridging ligands to enable dramatic enhancement of magnetic exchange coupling upon redox chemistry and provide a rare opportunity to examine metal–radical coupling trends across a transmetallic series of complexes. PMID:29435213

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

The effect of annealing on the MR and exchange bias characteristics in dual spin valve with nano-oxide layer

NASA Astrophysics Data System (ADS)

Jang, S. H.; Kang, T.; Kim, H. J.; Kim, K. Y.

2002-02-01

We investigated magnetoresistance (MR) and exchange bias properties by annealing in the dual spin valve (SV) with nano-oxide layer (NOL). By analyzing effects of NOL in top and bottom pinned simple SVs, MR enhancement effect of NOL inserted in the bottom pinned layer was higher than that of NOL in the top pinned layer with annealing. By the enhanced specular scattering of electrons by NOL, the MR ratio of dual SV with NOL was increased to 15.5-15.9% with an annealing of 200-250°C. Exchange coupling constant Jex was improved rapidly as 0.13-0.16 erg/cm 2 by annealing in the bottom pinned layer, whereas the effect of annealing was not large in the top pinned layer with Jex of about 0.09-0.116 erg/cm 2.

Probing the rate-limiting step for intramolecular transfer of a transcription factor between specific sites on the same DNA molecule by (15)Nz-exchange NMR spectroscopy.

PubMed

Ryu, Kyoung-Seok; Tugarinov, Vitali; Clore, G Marius

2014-10-15

The kinetics of translocation of the homeodomain transcription factor HoxD9 between specific sites of the same or opposite polarities on the same DNA molecule have been studied by (15)Nz-exchange NMR spectroscopy. We show that exchange occurs by two facilitated diffusion mechanisms: a second-order intermolecular exchange reaction between specific sites located on different DNA molecules without the protein dissociating into free solution that predominates at high concentrations of free DNA, and a first-order intramolecular process involving direct transfer between specific sites located on the same DNA molecule. Control experiments using a mixture of two DNA molecules, each possessing only a single specific site, indicate that transfer between specific sites by full dissociation of HoxD9 into solution followed by reassociation is too slow to measure by z-exchange spectroscopy. Intramolecular transfer with comparable rate constants occurs between sites of the same and opposing polarity, indicating that both rotation-coupled sliding and hopping/flipping (analogous to geminate recombination) occur. The half-life for intramolecular transfer (0.5-1 s) is many orders of magnitude larger than the calculated transfer time (1-100 μs) by sliding, leading us to conclude that the intramolecular transfer rates measured by z-exchange spectroscopy represent the rate-limiting step for a one-base-pair shift from the specific site to the immediately adjacent nonspecific site. At zero concentration of added salt, the intramolecular transfer rate constants between sites of opposing polarity are smaller than those between sites of the same polarity, suggesting that hopping/flipping may become rate-limiting at very low salt concentrations.

Identification of parameters through which surface chemistry determines the lifetimes of hot electrons in small Au nanoparticles

PubMed Central

Aruda, Kenneth O.; Tagliazucchi, Mario; Sweeney, Christina M.; Hannah, Daniel C.; Schatz, George C.; Weiss, Emily A.

2013-01-01

This paper describes measurements of the dynamics of hot electron cooling in photoexcited gold nanoparticles (Au NPs) with diameters of ∼3.5 nm, and passivated with either a hexadecylamine or hexadecanethiolate adlayer, using ultrafast transient absorption spectroscopy. Fits of these dynamics with temperature-dependent Mie theory reveal that both the electronic heat capacity and the electron–phonon coupling constant are larger for the thiolated NPs than for the aminated NPs, by 40% and 30%, respectively. Density functional theory calculations on ligand-functionalized Au slabs show that the increase in these quantities is due to an increased electronic density of states near the Fermi level upon ligand exchange from amines to thiolates. The lifetime of hot electrons, which have thermalized from the initial plasmon excitation, increases with increasing electronic heat capacity, but decreases with increasing electron–phonon coupling, so the effects of changing surface chemistry on these two quantities partially cancel to yield a hot electron lifetime of thiolated NPs that is only 20% longer than that of aminated NPs. This analysis also reveals that incorporation of a temperature-dependent electron–phonon coupling constant is necessary to adequately fit the dynamics of electron cooling. PMID:23440215

Hyperon-Nucleon Interaction and Strangeness Production in PP Collisions

NASA Astrophysics Data System (ADS)

Haidenbauer, J.

2002-09-01

A new model for the hyperon-nucleon (ΛN, ΣN) interaction is presented. The model incorporates the standard one-boson exchange contributions of the lowest pseudoscalar and vector meson multiplets with coupling constants fixed by SU(6) symmetry relations. As the main feature of the new model, the exchange of two correlated pions or kaons, both in the scalar-isoscalar (σ) and vector-isovector (ρ) channels, is included. Furthermore, results of a model calculation for the reactions pp → NΛK and pp → NΣK near their thresholds are reported. Special attention is paid to the cross section ratio σpp→pΛK+/σpp→pΣ0K+ which was found to be unexpectedly large in recent experiments.

Spin-flop coupling and exchange anisotropy in ferromagnetic/antiferromagnetic bilayers

NASA Astrophysics Data System (ADS)

Xu, Xiao-Yong; Hu, Jing-Guo

2009-03-01

By investigating the antiferromagnetic spin configuration, the exchange anisotropy and the interfacial spin-flop coupling in ferromagnetic/antiferromagnetic (FM/AF) bilayers have been discussed in detail. The results show that there are four possible cases for the AF spins, namely the reversible recovering case, irreversible half-rotating case, irreversible reversing and irreversible half-reversing cases. Moreover, the realization of the cases strongly depends on interface quadratic coupling, interface spin-flop (biquadratic) coupling and AF thickness. The magnetic phase diagram in terms of the AF thickness tAF, the interfacial bilinear coupling J1 and the spin-flop coupling J2 has been constructed. The corresponding critical parameters in which the exchange bias will occur or approach saturation have been also presented. Specially, the small spin-flop exchange coupling may result in an exchange bias without the interfacial bilinear exchange coupling. However, in general, the spin-flop exchange coupling can weaken or eliminate the exchange bias, but always enhances the coercivity greatly.

Validity of the classical monte carlo method to model the magnetic properties of a large transition-metal cluster: Mn19.

PubMed

Lima, Nicola; Caneschi, Andrea; Gatteschi, Dante; Kritikos, Mikael; Westin, L Gunnar

2006-03-20

The susceptibility of the large transition-metal cluster [Mn19O12(MOE)14(MOEH)10].MOEH (MOE = OC2H2O-CH3) has been fitted through classical Monte Carlo simulation, and an estimation of the exchange coupling constants has been done. With these results, it has been possible to perform a full-matrix diagonalization of the cluster core, which was used to provide information on the nature of the low-lying levels.

Coherent motion of chaotic attractors

NASA Astrophysics Data System (ADS)

Louodop, Patrick; Saha, Suman; Tchitnga, Robert; Muruganandam, Paulsamy; Dana, Syamal K.; Cerdeira, Hilda A.

2017-10-01

We report a simple model of two drive-response-type coupled chaotic oscillators, where the response system copies the nonlinearity of the driver system. It leads to a coherent motion of the trajectories of the coupled systems that establishes a constant separating distance in time between the driver and the response attractors, and their distance depends upon the initial state. The coupled system responds to external obstacles, modeled by short-duration pulses acting either on the driver or the response system, by a coherent shifting of the distance, and it is able to readjust their distance as and when necessary via mutual exchange of feedback information. We confirm these behaviors with examples of a jerk system, the paradigmatic Rössler system, a tunnel diode system and a Josephson junction-based jerk system, analytically, to an extent, and mostly numerically.

Regulation of leaf-gas exchange strategies of woody plants under elevated CO2

NASA Astrophysics Data System (ADS)

Belmecheri, S.; Guerrieri, R.; Voelker, S.

2016-12-01

Estimates of vegetation water use efficiency (WUE) have increasingly been assessed using both eddy covariance and plant stable isotope techniques but these data have often lead to differing conclusions. Eddy covariance can provide forest ecosystem-level responses of coupled carbon and water exchanges to recent global change phenomena. These direct observations, however, are generally less than one or two decades, thus documenting ecosystem-level responses at elevated [CO2] concentrations (350-400 ppm). Therefore, eddy covariance data cannot directly address plant physiological mechanisms and adaptation to climate variability and anthropogenic factors, e.g., increasing atmospheric [CO2]. By contrast, tree based carbon isotope approaches can retrospectively assess intrinsic WUE over long periods and have documented physiological responses to ambient atmospheric [CO2] (ca), which have often been contextualized within generalized strategies for stomatal regulation of leaf gas-exchange. These include maintenance of a constant leaf internal [CO2] (ci), a constant drawdown in [CO2] (ca - ci), and a constant ci/ca . Tree carbon isotope studies, however, cannot account for changes in leaf area of individual trees or canopies, which makes scaling up a difficult task. The limitations of these different approaches to understanding how forest water use efficiency has been impacted by rising [CO2] has contributed to the uncertainty in global terrestrial carbon cycling and the "missing" terrestrial carbon sink. We examined stable C isotope ratios (d13C) from woody plants over a wide range of [CO2] (200-400 ppm) to test for patterns of ci-regulation in response to rising ca. The analyses are not consistent with any of the leaf gas-exchange regulation strategies noted above. The data suggest that ca - ci is still recently increasing in most species but that the rate of increase is less than expected from paleo trees which grew at much lower [CO2]. This evidence demonstrates that a broadly conserved suite of functional traits allow woody plants to adapt their leaf gas exchange to elevated [CO2]. To improve projections of how rising [CO2] will affect terrestrial carbon uptake, dynamic global vegetation models should incorporate leaf gas exchange responses that mimic these adaptive responses to [CO2].

High-field Overhauser dynamic nuclear polarization in silicon below the metal-insulator transition.

PubMed

Dementyev, Anatoly E; Cory, David G; Ramanathan, Chandrasekhar

2011-04-21

Single crystal silicon is an excellent system to explore dynamic nuclear polarization (DNP), as it exhibits a continuum of properties from metallic to insulating as a function of doping concentration and temperature. At low doping concentrations DNP has been observed to occur via the solid effect, while at very high-doping concentrations an Overhauser mechanism is responsible. Here we report the hyperpolarization of (29)Si in n-doped silicon crystals, with doping concentrations in the range of (1-3) × 10(17) cm(-3). In this regime exchange interactions between donors become extremely important. The sign of the enhancement in our experiments and its frequency dependence suggest that the (29)Si spins are directly polarized by donor electrons via an Overhauser mechanism within exchange-coupled donor clusters. The exchange interaction between donors only needs to be larger than the silicon hyperfine interaction (typically much smaller than the donor hyperfine coupling) to enable this Overhauser mechanism. Nuclear polarization enhancement is observed for a range of donor clusters in which the exchange energy is comparable to the donor hyperfine interaction. The DNP dynamics are characterized by a single exponential time constant that depends on the microwave power, indicating that the Overhauser mechanism is a rate-limiting step. Since only about 2% of the silicon nuclei are located within 1 Bohr radius of the donor electron, nuclear spin diffusion is important in transferring the polarization to all the spins. However, the spin-diffusion time is much shorter than the Overhauser time due to the relatively weak silicon hyperfine coupling strength. In a 2.35 T magnetic field at 1.1 K, we observed a DNP enhancement of 244 ± 84 resulting in a silicon polarization of 10.4 ± 3.4% following 2 h of microwave irradiation.

Expanding Taylor bubble under constant heat flux

NASA Astrophysics Data System (ADS)

Voirand, Antoine; Benselama, Adel M.; Ayel, Vincent; Bertin, Yves

2016-09-01

Modelization of non-isothermal bubbles expanding in a capillary, as a contribution to the understanding of the physical phenomena taking place in Pulsating Heat Pipes (PHPs), is the scope of this paper. The liquid film problem is simplified and solved, while the thermal problem takes into account a constant heat flux density applied at the capillary tube wall, exchanging with the liquid film surrounding the bubble and also with the capillary tube outside medium. The liquid slug dynamics is solved using the Lucas-Washburn equation. Mass and energy balance on the vapor phase allow governing equations of bubble expansion to be written. The liquid and vapor phases are coupled only through the saturation temperature associated with the vapor pressure, assumed to be uniform throughout the bubble. Results show an over-heating of the vapor phase, although the particular thermal boundary condition used here always ensures an evaporative mass flux at the liquid-vapor interface. Global heat exchange is also investigated, showing a strong decreasing of the PHP performance to convey heat by phase change means for large meniscus velocities.

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

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

Carbohydrate and alditol analysis by high-performance anion-exchange chromatography coupled with electrochemical detection at a cobalt-modified electrode.

PubMed

Casella, Innocenzo G; Contursi, Michela

2003-07-01

A cobalt oxyhydroxide film dispersed on a carbon electrode surface was characterized and proposed as an amperometric sensor for determination of alditols and carbohydrates in flowing streams. Complex mixtures of carbohydrates were separated by anion-exchange chromatography using a moderately alkaline solution as mobile phase. The cobalt modified electrode (GC-Co) was employed under a constant applied potential of 0.5 V (vs Ag/AgCl). Under these experimental conditions the detection limits (S/N=3) for all analyzed electroactive molecules ranged between 0.3 micromol L(-1) and 1.5 micromol L(-1) and the dynamic linear ranges spanned generally three orders of magnitude above the relevant detection limits. Analytical determinations of carbohydrates and alditols in red and white wines, are reported.

Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru2+-Ru3+ Self-Exchange Electron Transfer.

PubMed

Zeng, Xiancheng; Hu, Xiangqian; Yang, Weitao

2012-12-11

A fragment-based fractional number of electron (FNE) approach, is developed to study entire electron transfer (ET) processes from the electron donor region to the acceptor region in condensed phase. Both regions are described by the density-fragment interaction (DFI) method while FNE as an efficient ET order parameter is applied to simulate the electron transfer process. In association with the QM/MM energy expression, the DFI-FNE method is demonstrated to describe ET processes robustly with the Ru 2+ -Ru 3+ self-exchange ET as a proof-of-concept example. This method allows for systematic calculations of redox free energies, reorganization energies, and electronic couplings, and the absolute ET rate constants within the Marcus regime.

Study of switching behavior of exchange-coupled nanomagnets by transverse magnetization metrology

NASA Astrophysics Data System (ADS)

Dey, Himadri S.; Csaba, Gyorgy; Bernstein, Gary H.; Porod, Wolfgang

2017-05-01

We investigate the static switching modes of nanomagnets patterned from antiferromagnetically exchange-coupled magnetic multilayers, and compare them to nanomagnets having only dipole coupling between the ferromagnetic layers. Vibrating sample magnetometry experiments, supported by micromagnetic simulations, reveal two distinct switching mechanisms between the exchange-coupled and only dipole-coupled nanomagnets. The exchange-coupled nanomagnets exhibit gradual switching of the layers, dictated by the strong antiferromagnetic exchange coupling present between the layers. However, the layers of the only dipole-coupled nanomagnets show abrupt nucleation/growth type switching. A comprehensive understanding of the switching modes of such layered and patterned systems can add new insight into the reversal mechanisms of similar systems employed for spintronic and magneto-logic device applications.

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

PubMed

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

Mechanism of nuclear spin initiated para-H2 to ortho-H2 conversion.

PubMed

Buntkowsky, G; Walaszek, B; Adamczyk, A; Xu, Y; Limbach, H-H; Chaudret, B

2006-04-28

In this paper a quantitative explanation for a diamagnetic ortho/para H2 conversion is given. The description is based on the quantum-mechanical density matrix formalism originally developed by Alexander and Binsch for studies of exchange processes in NMR spectra. Only the nuclear spin system is treated quantum-mechanically. Employing the model of a three spin system, the reactions of the hydrogen gas with the catalysts are treated as a phenomenological rate process, described by a rate constant. Numerical calculations reveal that for nearly all possible geometrical arrangements of the three spin system an efficient spin conversion is obtained. Only in the chemically improbable case of a linear group H-X-H no spin conversion is obtained. The efficiency of the spin conversion depends strongly on the lifetime of the H-X-H complex and on the presence of exchange interactions between the two hydrogens. Even moderate exchange couplings cause a quench of the spin conversion. Thus a sufficiently strong binding of the dihydrogen to the S spin is necessary to render the quenching by the exchange interaction ineffective.

Interface mixing and its impact on exchange coupling in exchange biased systems

DOE PAGES

Manna, P. K.; Skoropata, E.; Ting, Y-W; ...

2016-10-05

Exchange bias and interlayer exchange coupling are interface driven phenomena. Since an ideal interface is very challenging to achieve, a clear understanding of the chemical and magnetic natures of interfaces is pivotal to identify their influence on the magnetism. We have chosen Ni 80Fe 20/CoO(t CoO)/Co trilayers as a model system, and identified non-stoichiometric Ni-ferrite and Co-ferrite at the surface and interface, respectively. These ferrites, being ferrimagnets typically, should influence the exchange coupling. But, in our trilayers the interface ferrites were found not to be ferro-or ferri-magnetic; thus having no observable influence on the exchange coupling. Our analysis also revealedmore » that (i) interlayer exchange coupling was present between Ni 80Fe 20 and Co even though the interlayer thickness was significantly larger than expected for this phenomenon to happen, and (ii) the majority of the CoO layer (except some portion near the interface) did not contribute to the observed exchange bias. Here, we also identified that the interlayer exchange coupling and the exchange bias properties were not interdependent.« less

Magnetic and metal-insulator transitions in coupled spin-fermion systems

DOE PAGES

Mondaini, R.; Paiva, T.; Scalettar, R. T.

2014-10-14

We use quantum Monte Carlo to determine the magnetic and transport properties of coupled square lattice spin and fermionic planes as a model for a metal-insulator interface. Specifically, layers of Ising spins with an intra-layer exchange constant J interact with the electronic spins of several adjoining metallic sheets via a coupling JH. When the chemical potential cuts across the band center, that is, at half-filling, the Neel temperature of antiferromagnetic (J > 0) Ising spins is enhanced by the coupling to the metal, while in the ferromagnetic case (J < 0) the metallic degrees of freedom reduce the ordering temperature.more » In the former case, a gap opens in the fermionic spectrum, driving insulating behavior, and the electron spins also order. This induced antiferromagnetism penetrates more weakly as the distance from the interface increases, and also exhibits a non-monotonic dependence on JH. For doped lattices an interesting charge disproportionation occurs where electrons move to the interface layer to maintain half-filling there.« less

Novel Soft-Pion Theorem for Long-Range Nuclear Parity Violation.

PubMed

Feng, Xu; Guo, Feng-Kun; Seng, Chien-Yeah

2018-05-04

The parity-odd effect in the standard model weak neutral current reveals itself in the long-range parity-violating nuclear potential generated by the pion exchanges in the ΔI=1 channel with the parity-odd pion-nucleon coupling constant h_{π}^{1}. Despite decades of experimental and theoretical efforts, the size of this coupling constant is still not well understood. In this Letter, we derive a soft-pion theorem relating h_{π}^{1} and the neutron-proton mass splitting induced by an artificial parity-even counterpart of the ΔI=1 weak Lagrangian and demonstrate that the theorem still holds exact at the next-to-leading order in the chiral perturbation theory. A considerable amount of simplification is expected in the study of h_{π}^{1} by using either lattice or other QCD models following its reduction from a parity-odd proton-neutron-pion matrix element to a simpler spectroscopic quantity. The theorem paves the way to much more precise calculations of h_{π}^{1}, and thus a quantitative test of the strangeness-conserving neutral current interaction of the standard model is foreseen.

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

Driscoll, P.C.; Clore, G.M.; Beress, L.

The sequential resonance assignment of the {sup 1}H NMR spectrum of the antihypertensive and antiviral protein BDS-I from the sea anemone Anemonia sulcata is presented. This is carried out with two-dimensional NMR techniques to identify through-bond and through-space (< 5{angstrom}) connectivities. Added spectral complexity arises from the fact that the sample is an approximately 1:1 mixture of two BDS-I isoproteins, (Leu-18)-BDS-I and (Phe-18)-BDS-I. Complete assignments, however, are obtained, largely due to the increased resolution and sensitivity afforded at 600 MHz. In addition, the stereospecific assignment of a large number of {beta}-methylene protons is achieved from an analysis of the patternmore » of {sup 3}J{sub {alpha}{beta}} coupling constants and the relative magnitudes of intraresidue NOEs involving the NH, C{sup {alpha}}H, and C{sup {beta}}H protons. Regular secondary structure elements are deduced from a qualitative interpretation of the nuclear Overhauser enhancement, {sup 3}J{sub HN{alpha}} coupling constant, and amide NH exchange data. A triple-stranded antiparallel {beta}-sheet is found to be related to that found in partially homologous sea anemone polypeptide toxins.« less

Novel Soft-Pion Theorem for Long-Range Nuclear Parity Violation

NASA Astrophysics Data System (ADS)

Feng, Xu; Guo, Feng-Kun; Seng, Chien-Yeah

2018-05-01

The parity-odd effect in the standard model weak neutral current reveals itself in the long-range parity-violating nuclear potential generated by the pion exchanges in the Δ I =1 channel with the parity-odd pion-nucleon coupling constant hπ1 . Despite decades of experimental and theoretical efforts, the size of this coupling constant is still not well understood. In this Letter, we derive a soft-pion theorem relating hπ1 and the neutron-proton mass splitting induced by an artificial parity-even counterpart of the Δ I =1 weak Lagrangian and demonstrate that the theorem still holds exact at the next-to-leading order in the chiral perturbation theory. A considerable amount of simplification is expected in the study of hπ1 by using either lattice or other QCD models following its reduction from a parity-odd proton-neutron-pion matrix element to a simpler spectroscopic quantity. The theorem paves the way to much more precise calculations of hπ1, and thus a quantitative test of the strangeness-conserving neutral current interaction of the standard model is foreseen.

Thermally activated switching at long time scales in exchange-coupled magnetic grains

NASA Astrophysics Data System (ADS)

Almudallal, Ahmad M.; Mercer, J. I.; Whitehead, J. P.; Plumer, M. L.; van Ek, J.; Fal, T. J.

2015-10-01

Rate coefficients of the Arrhenius-Néel form are calculated for thermally activated magnetic moment reversal for dual layer exchange-coupled composite (ECC) media based on the Langer formalism and are applied to study the sweep rate dependence of M H hysteresis loops as a function of the exchange coupling I between the layers. The individual grains are modeled as two exchange-coupled Stoner-Wohlfarth particles from which the minimum energy paths connecting the minimum energy states are calculated using a variant of the string method and the energy barriers and attempt frequencies calculated as a function of the applied field. The resultant rate equations describing the evolution of an ensemble of noninteracting ECC grains are then integrated numerically in an applied field with constant sweep rate R =-d H /d t and the magnetization calculated as a function of the applied field H . M H hysteresis loops are presented for a range of values I for sweep rates 105Oe /s ≤R ≤1010Oe /s and a figure of merit that quantifies the advantages of ECC media is proposed. M H hysteresis loops are also calculated based on the stochastic Landau-Lifshitz-Gilbert equations for 108Oe /s ≤R ≤1010Oe /s and are shown to be in good agreement with those obtained from the direct integration of rate equations. The results are also used to examine the accuracy of certain approximate models that reduce the complexity associated with the Langer-based formalism and which provide some useful insight into the reversal process and its dependence on the coupling strength and sweep rate. Of particular interest is the clustering of minimum energy states that are separated by relatively low-energy barriers into "metastates." It is shown that while approximating the reversal process in terms of "metastates" results in little loss of accuracy, it can reduce the run time of a kinetic Monte Carlo (KMC) simulation of the magnetic decay of an ensemble of dual layer ECC media by 2 -3 orders of magnitude. The essentially exact results presented in this work for two coupled grains are analogous to the Stoner-Wohlfarth model of a single grain and serve as an important precursor to KMC-based simulation studies on systems of interacting dual layer ECC media.

Comparison of the function of exchange in couples of similar and differing physical attractiveness.

PubMed

Murstein, Bernard I; Reif, Jeffrey A; Syracuse-Siewert, Gia

2002-08-01

Couples (22 young, married, 18 young unmarried) completed the Exchange Orientation Scale, which measures how much individuals believe equality of exchange should characterize their social relationships, as well as the Norman Personality Trait Scale, which gives measures for the self and ideal-self. Couples also rated their sexual satisfaction, their partners' physical attractiveness, their own attractiveness, and had their photographs evaluated for attractiveness by disinterested raters. Subgroups were formed of physically attractive couples, couples in which the members were of disparate attractiveness, and couples in which the individuals perceived themselves as equal to their partners in attractiveness or as inferior. In accordance with exchange theory, the hypotheses were (1) unmarried men would show higher exchange scores than married men, (2) attractive men in disparately attractive couples would show greater exchange scores than attractive men in both-attractive couples, (3) attractive members of disparately attractive couples would possess lower self-acceptance and (4) experience greater sexual satisfaction than attractive members of both-attractive couples. Results supported all hypotheses in varying extents.

Dynamics of Gas Exchange through the Fractal Architecture of the Human Lung, Modeled as an Exactly Solvable Hierarchical Tree

NASA Astrophysics Data System (ADS)

Mayo, Michael; Pfeifer, Peter; Gheorghiu, Stefan

2008-03-01

The acinar airways lie at the periphery of the human lung and are responsible for the transfer of oxygen from air to the blood during respiration. This transfer occurs by the diffusion-reaction of oxygen over the irregular surface of the alveolar membranes lining the acinar airways. We present an exactly solvable diffusion-reaction model on a hierarchically branched tree, allowing a quantitative prediction of the oxygen current over the entire system of acinar airways responsible for the gas exchange. We discuss the effect of diffusional screening, which is strongly coupled to oxygen transport in the human lung. We show that the oxygen current is insensitive to a loss of permeability of the alveolar membranes over a wide range of permeabilities, similar to a ``constant-current source'' in an electric network. Such fault tolerance has been observed in other treatments of the gas exchange in the lung and is obtained here as a fully analytical result.

Cyclic multiverses

NASA Astrophysics Data System (ADS)

Marosek, Konrad; Dąbrowski, Mariusz P.; Balcerzak, Adam

2016-09-01

Using the idea of regularization of singularities due to the variability of the fundamental constants in cosmology we study the cyclic universe models. We find two models of oscillating and non-singular mass density and pressure (`non-singular' bounce) regularized by varying gravitational constant G despite the scale factor evolution is oscillating and having sharp turning points (`singular' bounce). Both violating (big-bang) and non-violating (phantom) null energy condition models appear. Then, we extend this idea on to the multiverse containing cyclic individual universes with either growing or decreasing entropy though leaving the net entropy constant. In order to get an insight into the key idea, we consider the doubleverse with the same geometrical evolution of the two `parallel' universes with their physical evolution [physical coupling constants c(t) and G(t)] being different. An interesting point is that there is a possibility to exchange the universes at the point of maximum expansion - the fact which was already noticed in quantum cosmology. Similar scenario is also possible within the framework of Brans-Dicke theory where varying G(t) is replaced by the dynamical Brans-Dicke field φ(t) though these theories are slightly different.

Cycloheptatrienyl trianion: an elusive bridge in the search of exchange coupled dinuclear organolanthanide single-molecule magnets† †Electronic supplementary information (ESI) available: Full synthetic details, crystallography, magnetic properties measurements, and ab initio details. CCDC 1454168–1454171. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc01224h Click here for additional data file. Click here for additional data file.

PubMed Central

Harriman, Katie L. M.; Le Roy, Jennifer J.; Holmberg, Rebecca J.; Korobkov, Ilia

2017-01-01

The preparation of η-cyclopentadienyl (η5-C5R5), η-arene (η6-C6R6), and η-cyclooctatetraenyl (η8-C8R8) bridging motifs are common in organometallic chemistry; however, the synthetic preparation of η-cycloheptatrienyl (η7-C7R7) bridging motifs has remained a synthetic challenge in 4f chemistry. To this end, we have developed a synthetic route towards a series of rare dinuclear organolanthanide inverse sandwich complexes containing the elusive η7-C7H7 bridge. Herein, we present the structures and magnetic properties of the lanthanide inverse sandwich complexes [KLn2(C7H7)(N(SiMe3)2)4] (Ln = GdIII (1), DyIII (2), ErIII (3)) and [K(THF)2Er2(C7H7)(N(SiMe3)2)4] (4). These compounds are the first single-molecule magnets (SMMs) to feature this type of bridging motif. Furthermore, η7-C7H7 was found to efficiently promote ferromagnetic exchange interactions between metal ions. Variable temperature dc magnetic susceptibility measurements and subsequent simulations give significant exchange constants of J = +1.384, +1.798, and +3.149 cm–1 and dipolar constants of J = –0.603, –0.601, and –0.475 cm–1 for compounds 2–4, respectively. Frequency dependent ac susceptibility measurements under an applied static field resulted in the observation of dual relaxation processes, and brought forth a greater understanding of the intermolecularly driven process at high frequency. In particular, this type of analysis of compound 3 under 800 Oe elicited an energy barrier of U eff = 58 K. Ab initio calculations were performed in order to understand the nature of magnetic coupling and the origin of slow relaxation of magnetisation. Through these studies, the effect of the amido ancillary ligands on the magnetic axiality of the lanthanide ions was found to be competitive with the crystal field of the η7-C7H7 π-electron cloud. Our findings suggest that the tunability of the dipolar and exchange components of the magnetic interactions lie within the dihedral angle imposed by the amido ligands, thus offering potential for the development of new exchange coupled lanthanide systems. PMID:28451170

DC thermal microscopy: study of the thermal exchange between a probe and a sample

NASA Astrophysics Data System (ADS)

Gomès, Séverine; Trannoy, Nathalie; Grossel, Philippe

1999-09-01

The Scanning Thermal Microscopic (SThM) probe, a thin Pt resistance wire, is used in the constant force mode of an Atomic Force Microscope (AFM). Thermal signal-distance curves for differing degrees of relative humidity and different surrounding gases demonstrate how heat is transferred from the heated probe to the sample. It is known that water affects atomic force microscopy and thermal measurements; we report here on the variation of the water interaction on the thermal coupling versus the probe temperature. Measurements were taken for several solid materials and show that the predominant heat transfer mechanisms taking part in thermal coupling are dependent on the thermal conductivity of the sample. The results have important implications for any quantitative interpretation of thermal images made in air.

Intermixing enables strong exchange coupling in nanocomposites: Magnetism through the interfacial ferrite in γ -Fe2O3/NiO

NASA Astrophysics Data System (ADS)

Skoropata, E.; Su, T. T.; Ouyang, H.; Freeland, J. W.; van Lierop, J.

2017-07-01

γ -Fe2O3 particles, surface modified with NiO crystallites, form a unique nanocomposite that points to how to tune strong interfacial exchange coupling. We find that Ni2 + migrates into the octahedral sites of the γ -Fe2O3 nanoparticle surface, and this NiFe2O4 -like layer permits effective magnetic coupling of Ni and Fe sites that strengthens the interface exchange. A large increase in coercivity coinciding with a loss of exchange bias is achieved by this strong interfacial coupling that results in a Ni2 + moment reversal in the NiO with the γ -Fe2O3 . This work reveals the importance of intermixing in, and possibility to use, such an exchange coupling regime to alter substantially the coercivity and hence control an important property of exchange-coupled nanocomposite magnets.

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.

An automated gas exchange tank for determining gas transfer velocities in natural seawater samples

NASA Astrophysics Data System (ADS)

Schneider-Zapp, K.; Salter, M. E.; Upstill-Goddard, R. C.

2014-07-01

In order to advance understanding of the role of seawater surfactants in the air-sea exchange of climatically active trace gases via suppression of the gas transfer velocity (kw), we constructed a fully automated, closed air-water gas exchange tank and coupled analytical system. The system allows water-side turbulence in the tank to be precisely controlled with an electronically operated baffle. Two coupled gas chromatographs and an integral equilibrator, connected to the tank in a continuous gas-tight system, allow temporal changes in the partial pressures of SF6, CH4 and N2O to be measured simultaneously in the tank water and headspace at multiple turbulence settings, during a typical experimental run of 3.25 h. PC software developed by the authors controls all operations and data acquisition, enabling the optimisation of experimental conditions with high reproducibility. The use of three gases allows three independent estimates of kw for each turbulence setting; these values are subsequently normalised to a constant Schmidt number for direct comparison. The normalised kw estimates show close agreement. Repeated experiments with Milli-Q water demonstrate a typical measurement accuracy of 4% for kw. Experiments with natural seawater show that the system clearly resolves the effects on kw of spatial and temporal trends in natural surfactant activity. The system is an effective tool with which to probe the relationships between kw, surfactant activity and biogeochemical indices of primary productivity, and should assist in providing valuable new insights into the air-sea gas exchange process.

An automated gas exchange tank for determining gas transfer velocities in natural seawater samples

NASA Astrophysics Data System (ADS)

Schneider-Zapp, K.; Salter, M. E.; Upstill-Goddard, R. C.

2014-02-01

In order to advance understanding of the role of seawater surfactants in the air-sea exchange of climatically active trace gases via suppression of the gas transfer velocity (kw), we constructed a fully automated, closed air-water gas exchange tank and coupled analytical system. The system allows water-side turbulence in the tank to be precisely controlled with an electronically operated baffle. Two coupled gas chromatographs and an integral equilibrator, connected to the tank in a continuous gas-tight system, allow temporal changes in the partial pressures of SF6, CH4 and N2O to be measured simultaneously in the tank water and headspace at multiple turbulence settings, during a typical experimental run of 3.25 h. PC software developed by the authors controls all operations and data acquisition, enabling the optimisation of experimental conditions with high reproducibility. The use of three gases allows three independent estimates of kw for each turbulence setting; these values are subsequently normalised to a constant Schmidt number for direct comparison. The normalised kw estimates show close agreement. Repeated experiments with MilliQ water demonstrate a typical measurement accuracy of 4% for kw. Experiments with natural seawater show that the system clearly resolves the effects on kw of spatial and temporal trends in natural surfactant activity. The system is an effective tool with which to probe the relationships between kw, surfactant activity and biogeochemical indices of primary productivity, and should assist in providing valuable new insights into the air-sea gas exchange process.

40 CFR 91.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Pump—Constant Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CVS sample probes and/or a heat exchanger or electronic flow... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

40 CFR 91.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Pump—Constant Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CVS sample probes and/or a heat exchanger or electronic flow... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

40 CFR 91.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Pump—Constant Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CVS sample probes and/or a heat exchanger or electronic flow... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

Microscopic theory for coupled atomistic magnetization and lattice dynamics

NASA Astrophysics Data System (ADS)

Fransson, J.; Thonig, D.; Bessarab, P. F.; Bhattacharjee, S.; Hellsvik, J.; Nordström, L.

2017-12-01

A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known interatomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double-antiferromagnetic materials, as well as charge density waves induced by a nonuniform spin structure, are given. In the final parts, coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and a damped driven mechanical oscillator for the ionic motion. It is important to notice, however, that these equations comprise contributions that couple these descriptions into one unified formulation. Finally, Kubo-like expressions for the discussed exchanges in terms of integrals over the electronic structure and, moreover, analogous expressions for the damping within and between the subsystems are provided. The proposed formalism and types of couplings enable a step forward in the microscopic first principles modeling of coupled spin and lattice quantities in a consistent format.

Predicting photosynthesis and transpiration responses to ozone: decoupling modeled photosynthesis and stomatal conductance

NASA Astrophysics Data System (ADS)

Lombardozzi, D.; Levis, S.; Bonan, G.; Sparks, J. P.

2012-08-01

Plants exchange greenhouse gases carbon dioxide and water with the atmosphere through the processes of photosynthesis and transpiration, making them essential in climate regulation. Carbon dioxide and water exchange are typically coupled through the control of stomatal conductance, and the parameterization in many models often predict conductance based on photosynthesis values. Some environmental conditions, like exposure to high ozone (O3) concentrations, alter photosynthesis independent of stomatal conductance, so models that couple these processes cannot accurately predict both. The goals of this study were to test direct and indirect photosynthesis and stomatal conductance modifications based on O3 damage to tulip poplar (Liriodendron tulipifera) in a coupled Farquhar/Ball-Berry model. The same modifications were then tested in the Community Land Model (CLM) to determine the impacts on gross primary productivity (GPP) and transpiration at a constant O3 concentration of 100 parts per billion (ppb). Modifying the Vcmax parameter and directly modifying stomatal conductance best predicts photosynthesis and stomatal conductance responses to chronic O3 over a range of environmental conditions. On a global scale, directly modifying conductance reduces the effect of O3 on both transpiration and GPP compared to indirectly modifying conductance, particularly in the tropics. The results of this study suggest that independently modifying stomatal conductance can improve the ability of models to predict hydrologic cycling, and therefore improve future climate predictions.

Effect of magnetic exchange, double exchange, vibronic coupling, and asymmetry on magnetic properties in d2-d3 mixed-valence dimers

NASA Astrophysics Data System (ADS)

Yang, Xiaohua; Hu, Haiquan; Chen, Zhida

The effect of magnetic exchange, double exchange, vibronic coupling, and asymmetry on magnetic properties of d2-d3 systems is discussed. The temperature-dependent magnetic moment was calculated with the semiclassical adiabatic approach. The results show that the vibronic coupling from the out-of-phase breathing vibration on the metal sites (Piepho, Krausz, and Schatz [PKS] model) and the vibronic coupling from the stretching vibration between the metal sites (P model) favor the localization and delocalization of the "extra" electron in mixed-valence dimers, respectively. The magnetic properties are determined by the interplay among magnetic exchange, double exchange, and vibronic coupling. The results obtained by analyzing d2-d3 systems can be generalized to other full delocalized dinuclear mixed valence systems with a unique transferable electron.

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.

Nuclear transition matrix elements for neutrinoless double-β decay of 76Ge and 82Se isotopes

NASA Astrophysics Data System (ADS)

Rath, P. K.

2017-10-01

Within mechanisms involving light and heavy Majorana neutrinos, the nuclear transition matrix elements (NTMEs) for the neutrinoless double-β decay of 76Ge and 82Se isotopes are calculated. Uncertainties in the average NTMEs M¯ (0 v ) and M¯ (0 N ) due to the exchange of light and heavy Majorana neutrinos, respectively, turn out to be about 10% and 37%, respectively. Limits on the effective mass of light Majorana neutrino , heavy Majorana neutrino and Majoron-neutrino coupling constant of classical Majoron model are extracted.

Electronic structure and magnetism of epitaxial Ni-Mn-Ga(-Co) thin films with partial disorder: a view across the phase transition

NASA Astrophysics Data System (ADS)

Schleicher, B.; Klar, D.; Ollefs, K.; Diestel, A.; Walecki, D.; Weschke, E.; Schultz, L.; Nielsch, K.; Fähler, S.; Wende, H.; Gruner, M. E.

2017-11-01

The influence of Co-doping in off-stoichiometric Ni-Mn-Ga and Ni-Mn-Ga-Co thin films on the magnetic coupling of the atoms is investigated with x-ray magnetic circular dichroism in both the martensitic as well as austenitic phase, respectively. Additionally, first principles calculations were performed to compare the experimentally obtained absorption spectra with theoretical predictions. Calculated exchange constants and density of states for the different atomic sites underline the large influence of chemical and magnetic order on the magnetocaloric properties of the material.

Kinetic Monte Carlo simulations of the effect of the exchange control layer thickness in CoPtCrB/CoPtCrSiO granular media

NASA Astrophysics Data System (ADS)

Almudallal, Ahmad M.; Mercer, J. I.; Whitehead, J. P.; Plumer, M. L.; van Ek, J.

2018-05-01

A hybrid Landau Lifshitz Gilbert/kinetic Monte Carlo algorithm is used to simulate experimental magnetic hysteresis loops for dual layer exchange coupled composite media. The calculation of the rate coefficients and difficulties arising from low energy barriers, a fundamental problem of the kinetic Monte Carlo method, are discussed and the methodology used to treat them in the present work is described. The results from simulations are compared with experimental vibrating sample magnetometer measurements on dual layer CoPtCrB/CoPtCrSiO media and a quantitative relationship between the thickness of the exchange control layer separating the layers and the effective exchange constant between the layers is obtained. Estimates of the energy barriers separating magnetically reversed states of the individual grains in zero applied field as well as the saturation field at sweep rates relevant to the bit write speeds in magnetic recording are also presented. The significance of this comparison between simulations and experiment and the estimates of the material parameters obtained from it are discussed in relation to optimizing the performance of magnetic storage media.

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.

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.

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.

Nonlinear coupled equations for electrochemical cells as developed by the general equation for nonequilibrium reversible-irreversible coupling.

PubMed

Bedeaux, Dick; Kjelstrup, Signe; Öttinger, Hans Christian

2014-09-28

We show how the Butler-Volmer and Nernst equations, as well as Peltier effects, are contained in the general equation for nonequilibrium reversible and irreversible coupling, GENERIC, with a unique definition of the overpotential. Linear flux-force relations are used to describe the transport in the homogeneous parts of the electrochemical system. For the electrode interface, we choose nonlinear flux-force relationships. We give the general thermodynamic basis for an example cell with oxygen electrodes and electrolyte from the solid oxide fuel cell. In the example cell, there are two activated chemical steps coupled also to thermal driving forces at the surface. The equilibrium exchange current density obtains contributions from both rate-limiting steps. The measured overpotential is identified at constant temperature and stationary states, in terms of the difference in electrochemical potential of products and reactants. Away from these conditions, new terms appear. The accompanying energy flux out of the surface, as well as the heat generation at the surface are formulated, adding to the general thermodynamic basis.

Chimeras in leaky integrate-and-fire neural networks: effects of reflecting connectivities

NASA Astrophysics Data System (ADS)

Tsigkri-DeSmedt, Nefeli Dimitra; Hizanidis, Johanne; Schöll, Eckehard; Hövel, Philipp; Provata, Astero

2017-07-01

The effects of attracting-nonlocal and reflecting connectivity are investigated in coupled Leaky Integrate-and-Fire (LIF) elements, which model the exchange of electrical signals between neurons. Earlier investigations have demonstrated that repulsive-nonlocal and hierarchical network connectivity can induce complex synchronization patterns and chimera states in systems of coupled oscillators. In the LIF system we show that if the elements are nonlocally linked with positive diffusive coupling on a ring network, the system splits into a number of alternating domains. Half of these domains contain elements whose potential stays near the threshold and they are interrupted by active domains where the elements perform regular LIF oscillations. The active domains travel along the ring with constant velocity, depending on the system parameters. When we introduce reflecting coupling in LIF networks unexpected complex spatio-temporal structures arise. For relatively extensive ranges of parameter values, the system splits into two coexisting domains: one where all elements stay near the threshold and one where incoherent states develop, characterized by multi-leveled mean phase velocity profiles.

Nonlinear coupled equations for electrochemical cells as developed by the general equation for nonequilibrium reversible-irreversible coupling

NASA Astrophysics Data System (ADS)

Bedeaux, Dick; Kjelstrup, Signe; Öttinger, Hans Christian

2014-09-01

We show how the Butler-Volmer and Nernst equations, as well as Peltier effects, are contained in the general equation for nonequilibrium reversible and irreversible coupling, GENERIC, with a unique definition of the overpotential. Linear flux-force relations are used to describe the transport in the homogeneous parts of the electrochemical system. For the electrode interface, we choose nonlinear flux-force relationships. We give the general thermodynamic basis for an example cell with oxygen electrodes and electrolyte from the solid oxide fuel cell. In the example cell, there are two activated chemical steps coupled also to thermal driving forces at the surface. The equilibrium exchange current density obtains contributions from both rate-limiting steps. The measured overpotential is identified at constant temperature and stationary states, in terms of the difference in electrochemical potential of products and reactants. Away from these conditions, new terms appear. The accompanying energy flux out of the surface, as well as the heat generation at the surface are formulated, adding to the general thermodynamic basis.

Electron-phonon coupling and superconductivity in MgB2 under hydrostatic pressure.

NASA Astrophysics Data System (ADS)

Quijano, Ramiro; Aguayo, Aaron

2005-03-01

We have studied the dynamics and coupling of the E2g phonon mode with the σ-band in MgB2 under pressure using the Frozen Phonon Approximation. The results were obtained by means of first-principles total-energy calculations using the full potential Linearized Augmented Plane Wave (LAPW) method and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We present results for the evolution of the anharmonicity and phonon frequency of the E2g mode, the electron-phonon coupling constant, and Tc as a function of hydrostatic pressure in the range 0-40 GPa. We find that the phonon frequency increases monotonically with pressure, but the the anharmonicity, the electron-phonon coupling and Tc decreases with pressure. We have obtained a very good agreement between the calculated Tc(P) and the experimental data available in the literature, in particular with the experimental data corresponding to monocystalline samples. This work was supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

Understanding temperature and magnetic-field actuated magnetization polarity reversal in the Prussian blue analogue Cu 0.73 Mn 0.77 [Fe(CN) 6 ]. z H 2 O, using XMCD

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

Lahiri, Debdutta; Choi, Yongseong; Yusuf, S. M.

2016-02-23

We have investigated the microscopic origin of temperature and magnetic-field actuated magnetization reversal in Cu0.73Mn0.77[Fe(CN)(6)]center dot zH(2)O, using XMCD. Our results show a fair deviation from the mean-field-theory in the form of different ordering temperatures of Fe and Mn sublattices. A preferential sign reversal of Mn spin under magnetic field and different spin cant angles for the two sublattices have also been observed. An antiferromagnetic coupling between the Fe and Mn sublattices along with different ordering temperatures (sublattice decoupling) for these sublattices explain the temperature-dependent magnetization reversal. Whereas, Mn spin reversal alone (under external magnetic field) is responsible for themore » observed field-dependent magnetization reversal. The dissimilar magnetic behavior of Fe and Mn sublattices in this cubic 3d-orbital system has been understood by invoking disparity and competition among inter-sublattice magnetic control parameters, viz. magnetic Zeeman energy, exchange coupling constant and magnetic anisotropy constant. Our results have significant design implications for future magnetic switches, by optimizing the competition among these magnetic control parameters.« less

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

Manna, P. K.; Skoropata, E.; Ting, Y-W

Exchange bias and interlayer exchange coupling are interface driven phenomena. Since an ideal interface is very challenging to achieve, a clear understanding of the chemical and magnetic natures of interfaces is pivotal to identify their influence on the magnetism. We have chosen Ni 80Fe 20/CoO(t CoO)/Co trilayers as a model system, and identified non-stoichiometric Ni-ferrite and Co-ferrite at the surface and interface, respectively. These ferrites, being ferrimagnets typically, should influence the exchange coupling. But, in our trilayers the interface ferrites were found not to be ferro-or ferri-magnetic; thus having no observable influence on the exchange coupling. Our analysis also revealedmore » that (i) interlayer exchange coupling was present between Ni 80Fe 20 and Co even though the interlayer thickness was significantly larger than expected for this phenomenon to happen, and (ii) the majority of the CoO layer (except some portion near the interface) did not contribute to the observed exchange bias. Here, we also identified that the interlayer exchange coupling and the exchange bias properties were not interdependent.« 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.

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.

Thermoacoustic refrigerators and engines comprising cascading stirling thermodynamic units

DOEpatents

Backhaus, Scott; Swift, Greg

2013-06-25

The present invention includes a thermoacoustic assembly and method for improved efficiency. The assembly has a first stage Stirling thermal unit comprising a main ambient heat exchanger, a regenerator and at least one additional heat exchanger. The first stage Stirling thermal unit is serially coupled to a first end of a quarter wavelength long coupling tube. A second stage Stirling thermal unit comprising a main ambient heat exchanger, a regenerator, and at least one additional heat exchanger, is serially coupled to a second end of the quarter wavelength long coupling tube.

Charge-Neutral Constant pH Molecular Dynamics Simulations Using a Parsimonious Proton Buffer.

PubMed

Donnini, Serena; Ullmann, R Thomas; Groenhof, Gerrit; Grubmüller, Helmut

2016-03-08

In constant pH molecular dynamics simulations, the protonation states of titratable sites can respond to changes of the pH and of their electrostatic environment. Consequently, the number of protons bound to the biomolecule, and therefore the overall charge of the system, fluctuates during the simulation. To avoid artifacts associated with a non-neutral simulation system, we introduce an approach to maintain neutrality of the simulation box in constant pH molecular dynamics simulations, while maintaining an accurate description of all protonation fluctuations. Specifically, we introduce a proton buffer that, like a buffer in experiment, can exchange protons with the biomolecule enabling its charge to fluctuate. To keep the total charge of the system constant, the uptake and release of protons by the buffer are coupled to the titration of the biomolecule with a constraint. We find that, because the fluctuation of the total charge (number of protons) of a typical biomolecule is much smaller than the number of titratable sites of the biomolecule, the number of buffer sites required to maintain overall charge neutrality without compromising the charge fluctuations of the biomolecule, is typically much smaller than the number of titratable sites, implying markedly enhanced simulation and sampling efficiency.

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...

Determination of association constants at moderately fast chemical exchange: complexation of camphor enantiomers by alpha-cyclodextrin.

PubMed

Bernatowicz, Piotr; Nowakowski, Michał; Dodziuk, Helena; Ejchart, Andrzej

2006-08-01

Association constants in weak molecular complexes can be determined by analysis of chemical shifts variations resulting from changes of guest to host concentration ratio. In the regime of very fast exchange, i.e., when exchange rate is several orders of magnitude larger than the Larmor angular frequency difference of the observed resonance in free and complexed molecule, the apparent position of averaged resonance is a population-weighted mean of resonances of particular forms involved in the equilibrium. The assumption of very fast exchange is often, however, tacitly admitted in literature even in cases where the process of interest is much slower than required. We show that such an unjustified simplification may, under certain circumstances, lead to significant underestimation of association constant and, in consequence, to non-negligible errors in Gibbs free energy under determination. We present a general method, based on iterative numerical NMR line shape analysis, which allows one for the compensation of chemical exchange effects, and delivers both the correct association constants and the exchange rates. The latter are not delivered by the other mentioned method. Practical application of our algorithm is illustrated by the case of camphor-alpha-cyclodextrin complexes.

Toward the Prediction of Water Exchange Rates in Magnetic Resonance Imaging Contrast Agents: A Density Functional Theory Study.

PubMed

Regueiro-Figueroa, Martín; Platas-Iglesias, Carlos

2015-06-18

We present a theoretical investigation of Gd-Owater bonds in different complexes relevant as contrast agents in magnetic resonance imaging (MRI). The analysis of the Ln-Owater distances, electron density (ρBCP), and electron localization function (ELF) at the bond critical points of [Ln(DOTA)(H2O)](-) and [Ln(DTPA-BMA)(H2O)] indicates that the strength of the Ln-Owater bonds follows the order DTPA-BMA > DOTA (M isomer) > DOTA (m isomer). The ELF values decrease along the 4f period as the Ln-Owater bonds get shorter, in line with the labile capping bond phenomenon. Extension of these calculations to other Gd(3+) complexes allowed us to correlate the experimentally observed water exchange rates and the calculated ρBCP and ELF values. The water exchange reaction becomes faster as the Gd-Owater bonds are weakened, which is reflected in longer bond distances and lower values of ρBCP and ELF. DKH2 calculations show that the two coordinated water molecules may also have significantly different (17)O hyperfine coupling constants (HFCCs).

Exchange interaction in hexagonal MnRhP from first-principles studies

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

Liu, X. B., E-mail: liuxubo@uta.edu; Zhang, Qiming; Ping Liu, J., E-mail: pliu@uta.edu

2014-05-07

Electronic structure and magnetic properties for MnRhP have been studied from a first-principles density functional calculation. The calculated lattice constants, a = 6.228 Å and c = 3.571 Å, are in good agreement with the experimental values of a = 6.223 Å and c = 3.585 Å. The calculated moment of Mn is 3.1 μ{sub B}/atom, resulting in a total moment of 3.0 μ{sub B}/atom due to small moments induced at Rh and P sites. The magnetic moment of Mn decreases with unit cell size. The exchange interactions are dominated by positive Mn-Mn exchange coupling (J{sub Mn−Mn}), implying a stable ferromagnetic ordering in Mn sublattice. In particular, J{sub Mn−Mn} showsmore » a maximum value (1.5 mRy) at the the optimized unit cell size. The structural distortion or unit cell size change will affect J{sub Mn−Mn}, which is intimately related to the magneto-elastic and magneto-caloric effect.« less

MBE growth and FMR, BLS and MOKE studies of exchange coupling in Fe whisker/Cr/Fe(001) and in Fe/Cu/Fe(001) 'loose spin' structures

NASA Astrophysics Data System (ADS)

Heinrich, B.; From, M.; Cochran, J. F.; Kowalewski, M.; Atlan, D.; Celinski, Z.; Myrtle, K.

1995-02-01

The exchange coupling has been studied in structures which consist of two ferromagnetic layers separated by non-ferromagnetic spacers (trilayers). The exchange coupling was measured using FMR and BLS techniques in the temperature range 77-400 K. Two systems were investigated: (a) Fe whisker/Cr/Fe(001) and (b) Fe/Cr/Fe(001). The oscillatory thickness dependence of the exchange coupling through a spin-density wave Cr spacer will be discussed and compared with recent data obtained by other groups. Cu interlayers were deposited either in a pure form, or a single monolayer of {Cu}/{Fe} alloy ('loose spins') was inserted between two pure bcc Cu(001) layers. Several such 'loose spin' structures were engineered to test the behavior of 'loose spin' structures. It was found that the presence of Fe impurity atoms has a strong tendency to decrease the direct bilinear exchange coupling. The contribution of 'loose spins' to the exchange coupling can be made significant, and even dominant, by a suitable choice of the RKKY coupling energy between the 'loose spins' and the surrounding ferromagnetic layers.

School Organization and Institutional Change: Exchange and Power in Loosely Coupled Systems.

ERIC Educational Resources Information Center

Talbert, Joan E.

This paper presents an exchange-theory view of school authority relations in order to identify patterns of coupling, or interdependencies, within school organizations and to analyze the potential for tighter coupling of administrative and teaching subsystems. The analysis proceeds from an argument that the social-exchange view of administrative…

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

Oscillations in exchange coupling across a nonmagnetic metallic layer

NASA Astrophysics Data System (ADS)

Edwards, D. M.; Mathon, J.

1991-02-01

The exchange coupling between two strong itinerant ferromagnets separated by N atomic planes of a nonmagnetic metal is calculated using a Hubbard-type model. It is shown that for certain positions of the Fermi level the variation of the exchange coupling with N exhibits oscillations of long period. The amplitude of the oscillations falls of as 1/ N2 and agrees in order of magnitude with the exchange coupling observed by Parkin et al. in Co/Ru and Fe/Cr multilayers. Further agreement is the finding that antiparallel alignment of the ferromagnetic layers is favoured for small N. The relationship between the coupling found here and one of RKKY type is discussed.

Domain size and structure in exchange coupled [Co/Pt]/NiO/[Co/Pt] multilayers.

PubMed

Baruth, A; Adenwalla, S

2011-09-21

We investigate the competing effects of interlayer exchange coupling and magnetostatic coupling in the magnetic heterostructure ([Co/Pt]/NiO/[Co/Pt]) with perpendicular magnetic anisotropy (PMA). This particular heterostructure is unique among coupled materials with PMA in directly exhibiting both ferromagnetic and antiferromagnetic coupling, oscillating between the two as a function of spacer layer thickness. By systematically tuning the coupling interactions via a wedge-shaped NiO spacer layer, we explore the energetics that dictate magnetic domain formation using high resolution magnetic force microscopy coupled with the magneto-optical Kerr effect. This technique probes the microscopic and macroscopic magnetic behavior as a continuous function of thickness and the interlayer exchange coupling, including the regions where interlayer coupling goes through zero. We see significant changes in domain structure based on the sign of coupling, and also show that magnetic domain size is directly related to the magnitude of the interlayer exchange coupling energy, which generally dominates over the magnetostatic interactions. When magnetostatic interactions become comparable to the interlayer exchange coupling, a delicate interplay between the differing energy contributions is apparent and energy scales are extracted. The results are of intense interest to the magnetic recording industry and also illustrate a relatively new avenue of undiscovered physics, primarily dealing with the delicate balance of energies in the formation of magnetic domains for coupled systems with PMA, defining limits on domain size as well as the interplay between roughness, domains and magnetic coupling.

A Longitudinal Study of Premarital Couples: A Social Exchange Perspective.

ERIC Educational Resources Information Center

Markman, Howard J.

The attributes of couples planning to marry can affect their future relationship satisfaction. To study this phenomenon, a social exchange model was applied to a sample of couples planning to marry to assess the predictive validity of a measure of positive exchange. The longitudinal design of the two-and-a-half year investigation provided direct…

A new reversal mode in exchange coupled antiferromagnetic/ferromagnetic disks: distorted viscous vortex

DOE PAGES

Gilbert, Dustin A.; Ye, Li; Varea, Aïda; ...

2015-04-28

Magnetic vortices have generated intense interest in recent years due to their unique reversal mechanisms, fascinating topological properties, and exciting potential applications. In addition, the exchange coupling of magnetic vortices to antiferromagnets has also been shown to lead to a range of novel phenomena and functionalities. Here we report a new magnetization reversal mode of magnetic vortices in exchange coupled Ir 20Mn 80/Fe 20Ni 80 microdots: distorted viscous vortex reversal. In contrast to the previously known or proposed reversal modes, the vortex is distorted close to the interface and viscously dragged due to the uncompensated spins of a thin antiferromagnet,more » which leads to unexpected asymmetries in the annihilation and nucleation fields. Lastly, these results provide a deeper understanding of the physics of exchange coupled vortices and may also have important implications for applications involving exchange coupled nanostructures.« less

Ultrafast spin exchange-coupling torque via photo-excited charge-transfer processes

NASA Astrophysics Data System (ADS)

Ma, X.; Fang, F.; Li, Q.; Zhu, J.; Yang, Y.; Wu, Y. Z.; Zhao, H. B.; Lüpke, G.

2015-10-01

Optical control of spin is of central importance in the research of ultrafast spintronic devices utilizing spin dynamics at short time scales. Recently developed optical approaches such as ultrafast demagnetization, spin-transfer and spin-orbit torques open new pathways to manipulate spin through its interaction with photon, orbit, charge or phonon. However, these processes are limited by either the long thermal recovery time or the low-temperature requirement. Here we experimentally demonstrate ultrafast coherent spin precession via optical charge-transfer processes in the exchange-coupled Fe/CoO system at room temperature. The efficiency of spin precession excitation is significantly higher and the recovery time of the exchange-coupling torque is much shorter than for the demagnetization procedure, which is desirable for fast switching. The exchange coupling is a key issue in spin valves and tunnelling junctions, and hence our findings will help promote the development of exchange-coupled device concepts for ultrafast coherent spin manipulation.

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.

Dark energy from the motions of neutrinos

NASA Astrophysics Data System (ADS)

Simpson, Fergus; Jimenez, Raul; Pena-Garay, Carlos; Verde, Licia

2018-06-01

Ordinarily, a scalar field may only play the role of dark energy if it possesses a potential that is either extraordinarily flat or extremely fine-tuned. Here we demonstrate that these restrictions are lifted when the scalar field undergoes persistent energy exchange with another fluid. In this scenario, the field is prevented from reversing its direction of motion, and instead may come to rest while displaced from the local minimum of its potential. Therefore almost any scalar potential is capable of initiating a prolonged phase of cosmic acceleration. If the rate of energy transfer is modulated via a derivative coupling, the field undergoes a rapid process of freezing, after which the field's equation of state mimicks that of a cosmological constant. We present a physically motivated realisation in the form of a neutrino-majoron coupling, which avoids the dynamical instabilities associated with mass-varying neutrino models. Finally we discuss possible means by which this model could be experimentally verified.

Baryon-Baryon Interactions ---Nijmegen Extended-Soft-Core Models---

NASA Astrophysics Data System (ADS)

Rijken, T. A.; Nagels, M. M.; Yamamoto, Y.

We review the Nijmegen extended-soft-core (ESC) models for the baryon-baryon (BB) interactions of the SU(3) flavor-octet of baryons (N, Lambda, Sigma, and Xi). The interactions are basically studied from the meson-exchange point of view, in the spirit of the Yukawa-approach to the nuclear force problem [H. Yukawa, ``On the interaction of Elementary Particles I'', Proceedings of the Physico-Mathematical Society of Japan 17 (1935), 48], using generalized soft-core Yukawa-functions. These interactions are supplemented with (i) multiple-gluon-exchange, and (ii) structural effects due to the quark-core of the baryons. We present in some detail the most recent extended-soft-core model, henceforth referred to as ESC08, which is the most complete, sophisticated, and successful interaction-model. Furthermore, we discuss briefly its predecessor the ESC04-model [Th. A. Rijken and Y. Yamamoto, Phys. Rev. C 73 (2006), 044007; Th. A. Rijken and Y. Yamamoto, Ph ys. Rev. C 73 (2006), 044008; Th. A. Rijken and Y. Yamamoto, nucl-th/0608074]. For the soft-core one-boson-exchange (OBE) models we refer to the literature [Th. A. Rijken, in Proceedings of the International Conference on Few-Body Problems in Nuclear and Particle Physics, Quebec, 1974, ed. R. J. Slobodrian, B. Cuec and R. Ramavataram (Presses Universitè Laval, Quebec, 1975), p. 136; Th. A. Rijken, Ph. D. thesis, University of Nijmegen, 1975; M. M. Nagels, Th. A. Rijken and J. J. de Swart, Phys. Rev. D 17 (1978), 768; P. M. M. Maessen, Th. A. Rijken and J. J. de Swart, Phys. Rev. C 40 (1989), 2226; Th. A. Rijken, V. G. J. Stoks and Y. Yamamoto, Phys. Rev. C 59 (1999), 21; V. G. J. Stoks and Th. A. Rijken, Phys. Rev. C 59 (1999), 3009]. All ingredients of these latter models are also part of ESC08, and so a description of ESC08 comprises all models so far in principle. The extended-soft-core (ESC) interactions consist of local- and non-local-potentials due to (i) one-boson-exchanges (OBE), which are the members of nonets of pseudo-scalar-, vector-, scalar-, and axial-mesons, (ii) diffractive (i.e. multiple-gluon) exchanges, (iii) two pseudo-scalar exchange (PS-PS), and (iv) meson-pair-exchange (MPE). The OBE- and pair-vertices are regulated by gaussian form factors producing potentials with a soft behavior near the origin. The assignment of the cutoff masses for the BBM-vertices is dependent on the SU(3)-classification of the exchanged mesons for OBE, and a similar scheme for MPE. The ESC-models ESC04 and ESC08 describe the nucleon-nucleon (NN), hyperon-nucleon (YN), and hyperon-hyperon (YY) interactions in a unified way using broken SU(3)-symmetry. Novel ingredients in the OBE-sector in the ESC-models are the inclusion of (i) the axial-vector meson potentials, (ii) a zero in the scalar- and axial-vector meson form factors. These innovations made it possible for the first time to keep the meson coupling parameters of the model qualitatively in accordance with the predictions of the (3P_0) quark-antiquark creation (QPC) model. This is also the case for the F/(F+D)-ratios. Furthermore, the introduction of the zero helped to avoid the occurrence of unwanted bound states in Lambda N. Broken SU(3)-symmetry serves to connect the NN and the YN channels, which leaves after fitting NN only a few free parameters for the determination of the YN-interactions. In particular, the meson-baryon coupling constants are calculated via SU(3) using the coupling constants of the NN oplus YN-analysis as input. In ESC04 medium strong flavor-symmetry-breaking (FSB) of the coupling constants was investigated, using the (3}P_{0) -model with a Gell-Mann-Okubo hypercharge breaking for the BBM-coupling. In ESC08 the couplings are kept SU(3)-symmetric. The charge-symmetry-breaking (CSB) in the Lambda p and Lambda n channels, which is an SU(2) isospin breaking, is included in the OBE-, TME-, and MPE-potentials. In ESC04 and ESC08 simultaneous fits to the NN- and the YN- scattering data have been achieved, using different options for the ESC-model. In particularly in ESC08 with single-sets of parameters excellent fits were obtained for the NN- and YN-data. For example, in the case of ESC08a'' we have: (i) For the selected 4233 NN-data with energies 0 ≤ T_{lab} ≤ 350 MeV, excellent results were obtained having chi(2/N_{data}) = 1.094. (ii) For the usual set of 35 YN-data and 3 Sigma(+p) cross-sections from a recent KEK-experiment E289 [H. Kanda et al., AIP Conf. Proc. 842 (2006), 501; H. Kanda, Measurement of the cross sections of Sigma(=p) elastic scattering, Ph. D. thesis, Department of Physics, Faculty of Science, Kyoto University, March 2007] the fit has chi(2}/YN_{data) ≈ 0.83. (iii) For YY there is a weak LambdaLambda-interaction, which successfully matches with t he Nagara-event [H. Takahashi et al., Phys. Rev. Lett. 87 (2001), 212502]. (iv) The nuclear Sigma and Xi well-dephts satisfy U_Sigma > 0 and U_Xi < 0. The predictions for the S = -2 (LambdaLambda, Xi N, LambdaSigma, SigmaSigma)-channels are the occurrences of an S = -2 bound states in the Xi N((3S_1-^3D_1,) I = 0,1)-channels.

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.

Determination of the kinetics of guanine nucleotide exchange on EF-Tu and EF-Ts: continuing uncertainties.

PubMed

Manchester, Keith L

2004-01-30

An analysis is made of the rate constants for the reactions involving the interactions of EF-Tu, EF-Ts, GDP, and GTP recently derived by Gromadski et al. [Biochemistry 41 (2002) 162]. Though their measured values appear to allow a reasonable rate of nucleotide exchange sufficient to support rates of protein synthesis in vivo, their data underestimate the thermodynamic barrier involved in nucleotide exchange and therefore cannot be considered definitive. A kinetic scheme consistent with the thermodynamic barrier can be achieved by modification of various rate constants, particularly of those involving the release of EF-Ts from EF-Tu.GTP.EF-Ts, but such constants are markedly different from what are experimentally observed. It thus remains impossible at present satisfactorily to model guanine nucleotide exchange on EF-Tu, catalysed by EF-Ts by a double displacement mechanism, with experimentally derived rate constants. Metabolic control analysis has been applied to determine the degree of flux control of the different steps in the pathway.

Exchange coupling in the complex magnetic multilayers

NASA Astrophysics Data System (ADS)

Uzdin, V. M.; Adamowicz, L.; Kocinski, P.

1996-06-01

Exchange coupling in the complex magnetic sandwich structures containing nonmagnetic (NM) and ferromagnetic (FM) layers composed of two different ferromagnetic metals has been studied within the framework of the quantum wells model. The strength of the exchange coupling in the multilayer structure with thin layers of a second ferromagnetic material inserted at the interface of FM/NM/FM sandwich was calculated at various physical situations. In one case the exponential dependence of the exchange coupling on the thickness of the interface ferromagnetic layer has been obtained in striking resemblance to the Parkin experimental results for magnetoresistance (S. S. P. Parkin, Phys. Rev. Lett., 71 (1993) 1641).

The binding of quinone to the photosynthetic reaction centers: kinetics and thermodynamics of reactions occurring at the QB-site in zwitterionic and anionic liposomes.

PubMed

Mavelli, Fabio; Trotta, Massimo; Ciriaco, Fulvio; Agostiano, Angela; Giotta, Livia; Italiano, Francesca; Milano, Francesco

2014-07-01

Liposomes represent a versatile biomimetic environment for studying the interaction between integral membrane proteins and hydrophobic ligands. In this paper, the quinone binding to the QB-site of the photosynthetic reaction centers (RC) from Rhodobacter sphaeroides has been investigated in liposomes prepared with either the zwitterionic phosphatidylcholine (PC) or the negatively charged phosphatidylglycerol (PG) to highlight the role of the different phospholipid polar heads. Quinone binding (K Q) and interquinone electron transfer (L AB) equilibrium constants in the two type of liposomes were obtained by charge recombination reaction of QB-depleted RC in the presence of increasing amounts of ubiquinone-10 over the temperature interval 6-35 °C. The kinetic of the charge recombination reactions has been fitted by numerically solving the ordinary differential equations set associated with a detailed kinetic scheme involving electron transfer reactions coupled with quinone release and uptake. The entire set of traces at each temperature was accurately fitted using the sole quinone release constants (both in a neutral and a charge separated state) as adjustable parameters. The temperature dependence of the quinone exchange rate at the QB-site was, hence, obtained. It was found that the quinone exchange regime was always fast for PC while it switched from slow to fast in PG as the temperature rose above 20 °C. A new method was introduced in this paper for the evaluation of constant K Q using the area underneath the charge recombination traces as the indicator of the amount of quinone bound to the QB-site.

The parity-violating asymmetry in the 3He(n,p)3H reaction

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

M. Viviani, R. Schiavilla, L. Girlanda, A. Kievsky, L.E. Marcucci

2010-10-01

The longitudinal asymmetry induced by parity-violating (PV) components in the nucleon-nucleon potential is studied in the charge-exchange reaction 3He(n,p)3H at vanishing incident neutron energies. An expression for the PV observable is derived in terms of T-matrix elements for transitions from the {2S+1}L_J=1S_0 and 3S_1 states in the incoming n-3He channel to states with J=0 and 1 in the outgoing p-3H channel. The T-matrix elements involving PV transitions are obtained in first-order perturbation theory in the hadronic weak-interaction potential, while those connecting states of the same parity are derived from solutions of the strong-interaction Hamiltonian with the hyperspherical-harmonics method. The coupled-channelmore » nature of the scattering problem is fully accounted for. Results are obtained corresponding to realistic or chiral two- and three-nucleon strong-interaction potentials in combination with either the DDH or pionless EFT model for the weak-interaction potential. The asymmetries, predicted with PV pion and vector-meson coupling constants corresponding (essentially) to the DDH "best values" set, range from -9.44 to -2.48 in units of 10^{-8}, depending on the input strong-interaction Hamiltonian. This large model dependence is a consequence of cancellations between long-range (pion) and short-range (vector-meson) contributions, and is of course sensitive to the assumed values for the PV coupling constants.« less

A Benes-like theorem for the shuffle-exchange graph

NASA Technical Reports Server (NTRS)

Schwabe, Eric J.

1992-01-01

One of the first theorems on permutation routing, proved by V. E. Beness (1965), shows that given a set of source-destination pairs in an N-node butterfly network with at most a constant number of sources or destinations in each column of the butterfly, there exists a set of paths of lengths O(log N) connecting each pair such that the total congestion is constant. An analogous theorem yielding constant-congestion paths for off-line routing in the shuffle-exchange graph is proved here. The necklaces of the shuffle-exchange graph play the same structural role as the columns of the butterfly in Beness' theorem.

Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization.

PubMed

Phillips, Jordan J; Peralta, Juan E

2012-09-11

Semilocal functionals generally yield poor magnetic exchange couplings for transition-metal complexes, typically overpredicting in magnitude the experimental values. Here we show that semilocal functionals evaluated nonself-consistently on densities from hybrid functionals can yield magnetic exchange couplings that are greatly improved with respect to their self-consistent semilocal values. Furthermore, when semilocal functionals are evaluated nonself-consistently on densities from a "half-and-half" hybrid, their errors with respect to experimental values can actually be lower than those from self-consistent calculations with standard hybrid functionals such as PBEh or TPSSh. This illustrates that despite their notoriously poor performance for exchange couplings, for many systems semilocal functionals are capable of delivering accurate relative energies for magnetic states provided that their electron delocalization error is corrected. However, while self-consistent calculations with hybrids uniformly improve results for all complexes, evaluating nonself-consistently with semilocal functionals does not give a balanced improvement for both ferro- and antiferromagnetically coupled complexes, indicating that there is more at play with the overestimation problem than simply the delocalization error. Additionally, we show that for some systems the conventional wisdom of choice of exchange functional mattering more than correlation does not hold. This combined with results from the nonself-consistent calculations provide insight on clarifying the relative roles of exchange, correlation, and delocalization in calculating magnetic exchange coupling parameters in Kohn-Sham Density Functional Theory.

Transverse relaxation in the rotating frame induced by chemical exchange.

PubMed

Michaeli, Shalom; Sorce, Dennis J; Idiyatullin, Djaudat; Ugurbil, Kamil; Garwood, Michael

2004-08-01

In the presence of radiofrequency irradiation, relaxation of magnetization aligned with the effective magnetic field is characterized by the time constant T1rho. On the other hand, the time constant T2rho characterizes the relaxation of magnetization that is perpendicular to the effective field. Here, it is shown that T2rho can be measured directly with Carr-Purcell sequences composed of a train of adiabatic full-passage (AFP) pulses. During adiabatic rotation, T2rho characterizes the relaxation of the magnetization, which under adiabatic conditions remains approximately perpendicular to the time-dependent effective field. Theory is derived to describe the influence of chemical exchange on T2rho relaxation in the fast-exchange regime, with time constant defined as T2rho,ex. The derived theory predicts the rate constant R2rho,ex (= 1/T2rho,ex) to be dependent on the choice of amplitude- and frequency-modulation functions used in the AFP pulses. Measurements of R2rho,ex of the water/ethanol exchanging system confirm the predicted dependence on modulation functions. The described theoretical framework and adiabatic methods represent new tools to probe exchanging systems. Copyright 2004 Elsevier Inc.

The fragment spin difference scheme for triplet-triplet energy transfer coupling

NASA Astrophysics Data System (ADS)

You, Zhi-Qiang; Hsu, Chao-Ping

2010-08-01

To calculate the electronic couplings in both inter- and intramolecular triplet energy transfer (TET), we have developed the "fragment spin difference" (FSD) scheme. The FSD was a generalization from the "fragment charge difference" (FCD) method of Voityuk et al. [J. Chem. Phys. 117, 5607 (2002)] for electron transfer (ET) coupling. In FSD, the spin population difference was used in place of the charge difference in FCD. FSD is derived from the eigenstate energies and populations, and therefore the FSD couplings contain all contributions in the Hamiltonian as well as the potential overlap effect. In the present work, two series of molecules, all-trans-polyene oligomers and polycyclic aromatic hydrocarbons, were tested for intermolecular TET study. The TET coupling results are largely similar to those from the previously developed direct coupling scheme, with FSD being easier and more flexible in use. On the other hand, the Dexter's exchange integral value, a quantity that is often used as an approximate for the TET coupling, varies in a large range as compared to the corresponding TET coupling. To test the FSD for intramolecular TET, we have calculated the TET couplings between zinc(II)-porphyrin and free-base porphyrin separated by different numbers of p-phenyleneethynylene bridge units. Our estimated rate constants are consistent with experimentally measured TET rates. The FSD method can be used for both intermolecular and intramolecular TET, regardless of their symmetry. This general applicability is an improvement over most existing methodologies.

Coupling Solute and Fine Particle Transport with Sand Bed Morphodynamics within a Field Experiment

NASA Astrophysics Data System (ADS)

Phillips, C. B.; Ortiz, C. P.; Schumer, R.; Jerolmack, D. J.; Packman, A. I.

2017-12-01

Fine suspended particles are typically considered to pass through streams and rivers as wash load without interacting with the bed, however experiments have demonstrated that hyporheic flow causes advective exchange of fine particles with the stream bed, yielding accumulation of fine particle deposits within the bed. Ultimately, understanding river morphodynamics and ecosystem dynamics requires coupling both fine particle and solute transport with bed morphodynamics. To better understand the coupling between these processes we analyze a novel dataset from a controlled field experiment conducted on Clear Run, a 2nd order sand bed stream located within the North Carolina coastal plain. Data include concentrations of continuously injected conservative solutes and fine particulate tracers measured at various depths within the stream bed, overhead time lapse images of bed forms, stream discharge, and geomorphological surveys of the stream. We use image analysis of bed morphodynamics to assess exchange, retention, and remobilization of solutes and fine particles during constant discharge and a short duration experimental flood. From the images, we extract a time series of bedform elevations and scour depths for the duration of the experiment. The high-resolution timeseries of bed elevation enables us to assess coupling of bed morphodynamics with both the solute and fine particle flux during steady state mobile bedforms prior to the flood and to changing bedforms during the flood. These data allow the application of a stochastic modeling framework relating bed elevation fluctuations to fine particle residence times. This combined experimental and modeling approach ultimately informs our ability to predict not only the fate of fine particulate matter but also associated nutrient and carbon dynamics within streams and rivers.

Interlayer exchange coupling in complex magnetic multilayers

NASA Astrophysics Data System (ADS)

Xiang-dong, Zhang; Lie-ming, Li; Bo-zang, Li; Fu-cho, Pu

1998-07-01

We extend the hole confinement model of Edwards et al. to the problem of two kinds of complex magnetic sandwich structures. One is the magnetic sandwich covered on both sides by nonmagnetic films (case 1) and the other is that covered by magnetic films (case 2). The interlayer exchange coupling and the angular dependence of coupling energy in the two cases are investigated systematically. For case 1, our results show that the magnetic and outer nonmagnetic films influence significantly the oscillation behavior of exchange coupling and the appearance of noncollinear exchange coupling is very sensitive to the thickness of magnetic and outer nonmagnetic layers. Our results also show that the nonoscillatory component of the coupling generally varies with the thickness of magnetic (outer nonmagnetic) films and the results in the case where the thickness of both magnetic (outer nonmagnetic) films vary simultaneously are significantly different from that in the case where the thickness of one of the two magnetic (outer nonmagnetic) films is fixed while the other is varied, which is qualitatively in agreement with the experimental measurements. For case 2, the exponential dependence of exchange coupling on the thickness of the intermagnetic layer has been obtained, similar to the Parkin's experimental results for giant magnetoresistance.

Photocatalytic events of CdSe quantum dots in confined media. Electrodic behavior of coupled platinum nanoparticles.

PubMed

Harris, Clifton; Kamat, Prashant V

2010-12-28

The electrodic behavior of platinum nanoparticles (2.8 nm diameter) and their role in influencing the photocatalytic behavior of CdSe quantum dots (3.4 nm diameter) has been evaluated by confining both nanoparticles together in heptane/dioctyl sulphosuccinate/water reverse micelles. The particles spontaneously couple together within the micelles via micellar exchange processes and thus facilitate experimental observation of electron transfer reactions inside the water pools. Electron transfer from CdSe to Pt is found to occur with a rate constant of 1.22 × 10(9) s(-1). With the use of methyl viologen (MV(2+)) as a probe molecule, the role of Pt in the photocatalytic process is established. Ultrafast oxidation of the photogenerated MV(+•) radicals indicates that Pt acts as an electron sink, scavenging electrons from MV(+•) with a rate constant of 3.1 × 10(9) s(-1). The electron transfer between MV(+•) and Pt, and a drastically lower yield of MV(+•) under steady state irradiation, confirms the ability of Pt nanoparticles to discharge electrons quickly. The kinetic details of photoinduced processes in CdSe-Pt assemblies and the electrodic behavior of Pt nanoparticles provide important information for the development of light energy conversion devices.

A dynamic leaf gas-exchange strategy is conserved in woody ...

EPA Pesticide Factsheets

Rising atmospheric [CO2], ca, is expected to affect stomatal regulation of leaf gas-exchange of woody plants, thus influencing energy fluxes as well as carbon (C), water and nutrient cycling of forests. Researchers have reported that stomata regulate leaf gas-exchange around “set points” that include a constant leaf internal [CO2], ci, a constant drawdown in CO2 (ca - ci), and a constant ci/ca. Because these set points can result in drastically different consequences for leaf gas-exchange, it will be essential for the accuracy of Earth systems models that generalizable patterns in leaf gas-exchange responses to ca be identified if any do exist. We hypothesized that the concept of optimal stomatal behavior, exemplified by woody plants shifting along a continuum of these set point strategies, would provide a unifying framework for understanding leaf gas-exchange responses to ca. We analyzed studies reporting C stable isotope ratio (δ13C) or photosynthetic discrimination (∆13C) from woody plant taxa that grew across ca spanning at least 100 ppm for each species investigated. From these data we calculated ci, and in combination with known or estimated ca, leaf gas-exchange regulation strategies were assessed. Overall, our analyses does not support the hypothesis that trees are canalized towards any of the proposed set points, particularly so for a constant ci. Rather, the results are consistent with the hypothesis that stomatal optimization regulates leaf gas

Oxidovanadium(IV/V) complexes as new redox mediators in dye-sensitized solar cells: a combined experimental and theoretical study.

PubMed

Apostolopoulou, Andigoni; Vlasiou, Manolis; Tziouris, Petros A; Tsiafoulis, Constantinos; Tsipis, Athanassios C; Rehder, Dieter; Kabanos, Themistoklis A; Keramidas, Anastasios D; Stathatos, Elias

2015-04-20

Corrosiveness is one of the main drawbacks of using the iodide/triiodide redox couple in dye-sensitized solar cells (DSSCs). Alternative redox couples including transition metal complexes have been investigated where surprisingly high efficiencies for the conversion of solar to electrical energy have been achieved. In this paper, we examined the development of a DSSC using an electrolyte based on square pyramidal oxidovanadium(IV/V) complexes. The oxidovanadium(IV) complex (Ph4P)2[V(IV)O(hybeb)] was combined with its oxidized analogue (Ph4P)[V(V)O(hybeb)] {where hybeb(4-) is the tetradentate diamidodiphenolate ligand [1-(2-hydroxybenzamido)-2-(2-pyridinecarboxamido)benzenato}and applied as a redox couple in the electrolyte of DSSCs. The complexes exhibit large electron exchange and transfer rates, which are evident from electron paramagnetic resonance spectroscopy and electrochemistry, rendering the oxidovanadium(IV/V) compounds suitable for redox mediators in DSSCs. The very large self-exchange rate constant offered an insight into the mechanism of the exchange reaction most likely mediated through an outer-sphere exchange mechanism. The [V(IV)O(hybeb)](2-)/[V(V)O(hybeb)](-) redox potential and the energy of highest occupied molecular orbital (HOMO) of the sensitizing dye N719 and the HOMO of [V(IV)O(hybeb)](2-) were calculated by means of density functional theory electronic structure calculation methods. The complexes were applied as a new redox mediator in DSSCs, while the cell performance was studied in terms of the concentration of the reduced and oxidized form of the complexes. These studies were performed with the commercial Ru-based sensitizer N719 absorbed on a TiO2 semiconducting film in the DSSC. Maximum energy conversion efficiencies of 2% at simulated solar light (AM 1.5; 1000 W m(-2)) with an open circuit voltage of 660 mV, a short-circuit current of 5.2 mA cm(-2), and a fill factor of 0.58 were recorded without the presence of any additives in the electrolyte.

Constraints on exotic dipole-dipole couplings between electrons at the micron scale

NASA Astrophysics Data System (ADS)

Kotler, Shlomi; Ozeri, Roee; Jackson Kimball, Derek

2015-05-01

Until recently, the magnetic dipole-dipole coupling between electrons had not been directly observed experimentally. This is because at the atomic scale dipole-dipole coupling is dominated by the exchange interaction and at larger distances the dipole-dipole coupling is overwhelmed by ambient magnetic field noise. In spite of these challenges, the magnetic dipole-dipole interaction between two electron spins separated by 2.4 microns was recently measured using the valence electrons of trapped Strontium ions [S. Kotler, N. Akerman, N. Navon, Y. Glickman, and R. Ozeri, Nature 510, 376 (2014)]. We have used this measurement to directly constrain exotic dipole-dipole interactions between electrons at the micron scale. For light bosons (mass 0.1 eV), we find that coupling constants describing pseudoscalar and axial-vector mediated interactions must be | gPegPe/4 πℏc | <= 1 . 5 × 10-3 and | gAegAe/4 πℏc | <= 1 . 2 × 10-17 , respectively, at the 90% confidence level. These bounds significantly improve on previous constraints in this mass range: for example, the constraints on axial-vector interactions are six orders of magnitude stronger than electron-positron constraints based on positronium spectroscopy. Supported by the National Science Foundation, I-Core: the Israeli excellence center, and the European Research Council.

A critical review of three methods used for the measurement of mercury (Hg2+)-dissolved organic matter stability constants

USGS Publications Warehouse

Gasper, J.D.; Aiken, G.R.; Ryan, J.N.

2007-01-01

Three experimental techniques - ion exchange, liquid-liquid extraction with competitive ligand exchange, and solid-phase extraction with competitive ligand exchange (CLE-SPE) - were evaluated as methods for determining conditional stability constants (K) for the binding of mercury (Hg2+) to dissolved organic matter (DOM). To determine the utility of a given method to measure stability constants at environmentally relevant experimental conditions, experimental results should meet three criteria: (1) the data must be experimentally valid, in that they were acquired under conditions that meet all the requirements of the experimental method, (2) the Hg:DOM ratio should be determined and it should fall within levels that are consistent with environmental conditions, and (3) the stability constants must fall within the detection window of the method. The ion exchange method was found to be limited by its detection window, which constrains the method to stability constants with log K values less than about 14. The liquid-liquid extraction method was found to be complicated by the ability of Hg-DOM complexes to partition into the organic phase. The CLE-SPE method was found to be the most suitable of these methods for the measurement of Hg-DOM stability constants. Stability constants for DOM isolates measured using the CLE-SPE method at environmentally relevant Hg:DOM ratios were log K = 25-30 (M-1). These values are consistent with the strong Hg2+ binding expected for reduced S-containing binding sites. ?? 2007 Elsevier Ltd. All rights reserved.

Ultrafast spin exchange-coupling torque via photo-excited charge-transfer processes

DOE PAGES

Ma, X.; Fang, F.; Li, Q.; ...

2015-10-28

In this study, optical control of spin is of central importance in the research of ultrafast spintronic devices utilizing spin dynamics at short time scales. Recently developed optical approaches such as ultrafast demagnetization, spin-transfer and spin-orbit torques open new pathways to manipulate spin through its interaction with photon, orbit, charge or phonon. However, these processes are limited by either the long thermal recovery time or the low-temperature requirement. Here we experimentally demonstrate ultrafast coherent spin precession via optical charge-transfer processes in the exchange-coupled Fe/CoO system at room temperature. The efficiency of spin precession excitation is significantly higher and the recoverymore » time of the exchange-coupling torque is much shorter than for the demagnetization procedure, which is desirable for fast switching. The exchange coupling is a key issue in spin valves and tunnelling junctions, and hence our findings will help promote the development of exchange-coupled device concepts for ultrafast coherent spin manipulation.« less

Monte Carlo study of a ferrimagnetic mixed-spin (2, 5/2) system with the nearest and next-nearest neighbors exchange couplings

NASA Astrophysics Data System (ADS)

Bi, Jiang-lin; Wang, Wei; Li, Qi

2017-07-01

In this paper, the effects of the next-nearest neighbors exchange couplings on the magnetic and thermal properties of the ferrimagnetic mixed-spin (2, 5/2) Ising model on a 3D honeycomb lattice have been investigated by the use of Monte Carlo simulation. In particular, the influences of exchange couplings (Ja, Jb, Jan) and the single-ion anisotropy(Da) on the phase diagrams, the total magnetization, the sublattice magnetization, the total susceptibility, the internal energy and the specific heat have been discussed in detail. The results clearly show that the system can express the critical and compensation behavior within the next-nearest neighbors exchange coupling. Great deals of the M curves such as N-, Q-, P- and L-types have been discovered, owing to the competition between the exchange coupling and the temperature. Compared with other theoretical and experimental works, our results have an excellent consistency with theirs.

Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on the CuN/Cu(100) surface

NASA Astrophysics Data System (ADS)

Žitko, R.; Pruschke, Th

2010-06-01

We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute the impurity spectral function, which is related to the differential conductance (dI/dV) spectra measured using a scanning tunneling microscope. To make contact with the known experimental results for iron atoms on the CuN/Cu(100) surface (Hirjibehedin et al 2007 Science 317 1199), we calculated the spectral functions in the presence of an external magnetic field of varying strength applied along all three spatial directions. It is possible to establish an upper bound on the coupling constant J: in the range of the magnetic fields for which the experimental results are currently known (up to 7 T), the low-energy features in the calculated spectra agree well with the measured dI/dV spectra if the exchange coupling constant J is at most half as large as that for cobalt atoms on the same surface. We show that for an even higher magnetic field (between 8 and 9 T) applied along the 'hollow direction', the impurity energy states cross, giving rise to a Kondo effect which takes the form of a zero-bias resonance. The coupling strength J could be determined experimentally by performing tunneling spectroscopy in this range of magnetic fields. On the technical side, the paper introduces an approach for calculating the expectation values of global spin operators and all the components of the impurity magnetic susceptibility tensor (including the out-of-diagonal ones) in numerical renormalization group (NRG) calculations with no spin symmetry. An appendix contains a density functional theory (DFT) study of the Co and Fe adsorbates on the CuN/Cu(100) surface: we compare magnetic moments, as well as orbital energies, occupancies, centers and spreads, by calculating the maximally localized Wannier orbitals of the adsorbates.

Model for calorimetric measurements in an open quantum system

NASA Astrophysics Data System (ADS)

Donvil, Brecht; Muratore-Ginanneschi, Paolo; Pekola, Jukka P.; Schwieger, Kay

2018-05-01

We investigate the experimental setup proposed in New J. Phys. 15, 115006 (2013), 10.1088/1367-2630/15/11/115006 for calorimetric measurements of thermodynamic indicators in an open quantum system. As a theoretical model we consider a periodically driven qubit coupled with a large yet finite electron reservoir, the calorimeter. The calorimeter is initially at equilibrium with an infinite phonon bath. As time elapses, the temperature of the calorimeter varies in consequence of energy exchanges with the qubit and the phonon bath. We show how under weak-coupling assumptions, the evolution of the qubit-calorimeter system can be described by a generalized quantum jump process including as dynamical variable the temperature of the calorimeter. We study the jump process by numeric and analytic methods. Asymptotically with the duration of the drive, the qubit-calorimeter attains a steady state. In this same limit, we use multiscale perturbation theory to derive a Fokker-Planck equation governing the calorimeter temperature distribution. We inquire the properties of the temperature probability distribution close and at the steady state. In particular, we predict the behavior of measurable statistical indicators versus the qubit-calorimeter coupling constant.

FAST TRACK COMMUNICATION: Interlayer exchange coupling across a ferroelectric barrier

NASA Astrophysics Data System (ADS)

Zhuravlev, M. Ye; Vedyayev, A. V.; Tsymbal, E. Y.

2010-09-01

A new magnetoelectric effect is predicted originating from the interlayer exchange coupling between two ferromagnetic layers separated by an ultrathin ferroelectric barrier. It is demonstrated that ferroelectric polarization switching driven by an external electric field leads to a sizable change in the interlayer exchange coupling. The effect occurs in asymmetric ferromagnet/ferroelectric/ferromagnet junctions due to a change in the electrostatic potential profile across the junction affecting the interlayer coupling. The predicted phenomenon indicates the possibility of switching the magnetic configuration by reversing the polarization of the ferroelectric barrier layer.

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

Spin Waves and Transport Properties in Ferromagnetic Co-Al-O and Fe-Al-O Granular Films: A Brillouin Scattering Study

NASA Astrophysics Data System (ADS)

Yoshihara, Akira; Ohnuma, Shigehiro; Fujimori, Hiroyasu; Nakamura, Shintaro; Nojima, Tsutomu

2008-09-01

A systematic Brillouin light scattering (BLS) study on long-wavelength spin waves (SWs) in ferromagnetic TM-Al-O (TM=Co, Fe) nano-granular films with thickness of >1 μm was performed under magnetic fields of up to 4 kOe at room temperature. BLS spectra consist of a pair of bulk SW peaks on both frequency sides and a surface localized SW peak only on the positive frequency side in this study. These SW frequencies as a function of the magnetic field can be fully reproduced by the magnetostatic frequency formula developed for a semi-infinite uniform ferromagnetic medium with an exchange coupling and an in-plane uniaxial magnetic anisotropy. We determined a set of the magnetic constants including the exchange field HE for each film. Combining the exchange field HE with the electrical resistivity ρ for each film at room temperature, we found an inverse-square law given by ρ=a(HE)-2 for both the Co and Fe granular films with aFe=30.3 μΩ\\cdotcm\\cdot(kOe)2 and aCo=22.1 μΩ\\cdotcm\\cdot(kOe)2, respectively.

Anomalous temperature dependence of training effect in specular spin valve using ultrathin Cr2O3-nano-oxide layer with magnetoelectric effect

NASA Astrophysics Data System (ADS)

Sawada, Kazuya; Shimomura, Naoki; Doi, Masaaki; Sahashi, Masashi

2010-05-01

Exchange bias from antiferromagnetic (AFM) oxides with a magnetoelectric (ME) effect has been studied for controlling ferromagnetic (FM) magnetizations by an applying electric field. However, thick ME oxides are needed for realizing the electrically controlled exchange biasing. Therefore, in this study the temperature dependencies of the training effect for the Cr2O3-nano-oxide-layer (NOL) are investigated for confirming the ME effect of the Cr2O3-NOL. The anomalous temperature tendencies of system dependent constant for exchange bias and magnetoresistance (MR), κHex and κMR, were observed, which are probably originated from the ME effect of the Cr2O3-NOL because (1) these anomalous temperature tendencies could not be obtained in the CoO-NOL spin valve and (2) the κHex and κMR are defined as the strength of the coupling between FM and AFM spins. It is remarkable result for us to confirm the possibility of the ME effect from the ultrathin Cr2O3 layer (less than 1 nm) because the ME effect was observed in only thick ME materials.

Synthesis and magnetic properties of the thin film exchange spring system of MnBi/FeCo

NASA Astrophysics Data System (ADS)

Sabet, S.; Hildebrandt, E.; Alff, L.

2017-10-01

Manganese bismuth thin films with a nominal thickness of ∼40 nm were grown at room temperature onto quartz glass substrate in a DC magnetron sputtering unit. In contrast to the usual multilayer approach, the MnBi films were deposited using a single sputtering target with a stoichiometry of Mn55Bi45 (at. %). A subsequent in-situ annealing step was performed in vacuum in order to form the ferromagnetic LTP of MnBi. X-ray diffraction confirmed the formation of a textured LTP MnBi hard phase after annealing at 330 °C. This film shows a maximum saturation magnetization of 530 emu/cm3, high out-of-plane coercivity of 15 kOe induced by unreacted bismuth. The exchange coupling effect was investigated by deposition of a second layer of FeCo with 1 nm and 2 nm thickness onto the LTP MnBi films. The MnBi/FeCo double layer showed as expected higher saturation magnetization with increasing thickness of the FeCo layer while the coercive field remained constant. The fabrication of the MnBi/FeCo double layer for an exchange spring magnet was facilitated by deposition from a single stoichiometric target.

Terminal base pairs of oligodeoxynucleotides: imino proton exchange and fraying.

PubMed

Nonin, S; Leroy, J L; Guéron, M

1995-08-22

We have estimated the dissociation constant of the terminal base pairs of the B-DNA duplexes formed by 5'-d(CGCGATCGCG) and 5'-d(TAGCGCTA) by two methods, one based on the change in imino proton chemical shift with temperature and the other on the apparent pK shift of the imino proton, as monitored by the change in chemical shift of aromatic protons. These methods do not rely on imino proton exchange, whose rate was also measured. (1) The effect of ammonia on the imino proton exchange rate of the terminal pair of the 5'-d(CGCGATCGCG) duplex is 67 times less than on the isolated nucleoside. This provides an upper limit on the exchange rate from the closed pair. In fact, the effect is just as predicted from the dissociation constant, assuming that there is no exchange at all from the closed pair and that, as has been argued previously, external catalysts act on the open state as they do on the isolated nucleoside. The inhibition of catalyzed proton exchange in the closed pair, despite exposure of one face of the pair to solvent, is a new feature of the exchange process. It will allow determination of the dissociation constant of terminal pairs from the exchange rate. (2) Intrinsic catalysis of proton exchange is less efficient for the terminal pair than for an internal one. A possible explanation is that proton transfer across the water bridge responsible for intrinsic catalysis is slower, as expected if the open-state separation of the bases is larger in a terminal pair. This observation may lead to a direct method for the study of fraying. (3) At 0 degrees C, the dissociation constant of the second pair of the 5'-d(CGCGATCGCG) duplex is close to the square of the constant for the terminal pair, as predicted from a simple model of fraying. The enthalpy and entropy of opening of the terminal pairs may be compared with those of nearest neighbor interactions derived from calorimetry [Breslauer, K. J., et al. (1986) Proc. Natl. Acad. Sci. U.S.A. 83, 3746-3750].

Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

NASA Astrophysics Data System (ADS)

Vuckovic, Stefan; Levy, Mel; Gori-Giorgi, Paola

2017-12-01

The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shifted with respect to the standard exchange-correlation potential of the Kohn-Sham density functional theory by a density-dependent constant that makes the total energy become equal to the sum of the occupied orbital energies. In this work, we analyze several features of this approach, focusing on the limit of infinite coupling strength and studying the shift and the corresponding energy density at different correlation regimes. We present and discuss coordinate scaling properties of the augmented potential, study its connection to the response potential, and use the shift to analyze the classical jellium and uniform gas models. We also study other definitions of the energy densities in relation to the functional construction by local interpolations along the adiabatic connection. Our findings indicate that the energy density that is defined in terms of the electrostatic potential of the exchange-correlation hole is particularly well suited for this purpose.

Development of anion-exchange/reversed-phase high performance liquid chromatography-inductively coupled plasma-mass spectrometry methods for the speciation of bio-available iodine and bromine from edible seaweed.

PubMed

Romarís-Hortas, Vanessa; Bermejo-Barrera, Pilar; Moreda-Piñeiro, Antonio

2012-05-04

Anion exchange high performance liquid chromatography hyphenated with inductively coupled plasma-mass spectrometry has been novelly applied to assess inorganic (iodide and iodate) and organic (3-iodotyrosine - MIT, and 3,5-diiodotyrosine - DIT) iodine species in a single chromatographic run. The optimized operating conditions (Dionex IonPac AS7, gradient elution with 175 mM ammonium nitrate plus 15% (v/v) methanol, pH 3.8, as a mobile phase and flow rates within the 0.5-1.5 mL min(-1) range) have also been used to perform inorganic bromine speciation analysis (bromide and bromate). The developed method has been applied for determining the bio-available contents of iodine and bromine species in dialyzates from edible seaweed. Reverse phase high performance liquid chromatography (Zorbax Eclipse XDB-C8, gradient elution with 0.2% (m/m) acetic acid, and 0.2% (m/m) acetic acid in methanol, as mobile phases, and a constant flow rate of 0.75 mL min(-1)) also hyphenated with inductively coupled plasma-mass spectrometry was used to confirm the presence of organic iodine species (MIT and DIT) in the dialyzates. The verification of the presence of iodinated amino acids (MIT and DIT) in the extracts was also performed by reverse phase high performance liquid chromatography-electrospray ionization-mass spectrometry (LTQ Orbitrap). The developed methods have provided good repeatability (RSD values lower than 10% for both anion exchange and reverse phase separations) and analytical recoveries within the 90-105% range for all cases. The in vitro bio-availability method consisted of a simulated gastric and an intestinal digestion/dialysis (10 kDa molecular weight cut-off - MWCO) two-stage procedure. Iodide and MIT were the main bio-available species quantified, whereas bromide was the major bromine species found in the extracts. Copyright © 2012 Elsevier B.V. All rights reserved.

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.

Two classes of cholesterol binding sites for the β2AR revealed by thermostability and NMR.

PubMed

Gater, Deborah L; Saurel, Olivier; Iordanov, Iordan; Liu, Wei; Cherezov, Vadim; Milon, Alain

2014-11-18

Cholesterol binding to G protein-coupled receptors (GPCRs) and modulation of their activities in membranes is a fundamental issue for understanding their function. Despite the identification of cholesterol binding sites in high-resolution x-ray structures of the ?2 adrenergic receptor (β2AR) and other GPCRs, the binding affinity of cholesterol for this receptor and exchange rates between the free and bound cholesterol remain unknown. In this study we report the existence of two classes of cholesterol binding sites in β2AR. By analyzing the β2AR unfolding temperature in lipidic cubic phase (LCP) as a function of cholesterol concentration we observed high-affinity cooperative binding of cholesterol with sub-nM affinity constant. In contrast, saturation transfer difference (STD) NMR experiments revealed the existence of a second class of cholesterol binding sites, in fast exchange on the STD NMR timescale. Titration of the STD signal as a function of cholesterol concentration provided a lower limit of 100 mM for their dissociation constant. However, these binding sites are specific for both cholesterol and β2AR, as shown with control experiments using ergosterol and a control membrane protein (KpOmpA). We postulate that this specificity is mediated by the high-affinity bound cholesterol molecules and propose the formation of transient cholesterol clusters around the high-affinity binding sites.

Calculation of individual isotope equilibrium constants for implementation in geochemical models

USGS Publications Warehouse

Thorstenson, Donald C.; Parkhurst, David L.

2002-01-01

Theory is derived from the work of Urey to calculate equilibrium constants commonly used in geochemical equilibrium and reaction-transport models for reactions of individual isotopic species. Urey showed that equilibrium constants of isotope exchange reactions for molecules that contain two or more atoms of the same element in equivalent positions are related to isotope fractionation factors by , where is n the number of atoms exchanged. This relation is extended to include species containing multiple isotopes, for example and , and to include the effects of nonideality. The equilibrium constants of the isotope exchange reactions provide a basis for calculating the individual isotope equilibrium constants for the geochemical modeling reactions. The temperature dependence of the individual isotope equilibrium constants can be calculated from the temperature dependence of the fractionation factors. Equilibrium constants are calculated for all species that can be formed from and selected species containing , in the molecules and the ion pairs with where the subscripts g, aq, l, and s refer to gas, aqueous, liquid, and solid, respectively. These equilibrium constants are used in the geochemical model PHREEQC to produce an equilibrium and reaction-transport model that includes these isotopic species. Methods are presented for calculation of the individual isotope equilibrium constants for the asymmetric bicarbonate ion. An example calculates the equilibrium of multiple isotopes among multiple species and phases.

Barrier versus tilt exchange gate operations in spin-based quantum computing

NASA Astrophysics Data System (ADS)

Shim, Yun-Pil; Tahan, Charles

2018-04-01

We present a theory for understanding the exchange interaction between electron spins in neighboring quantum dots, either by changing the detuning of the two quantum dots or independently tuning the tunneling barrier between quantum dots. The Hubbard model and a more realistic confining-potential model are used to investigate how the tilting and barrier control affect the effective exchange coupling and thus the gate fidelity in both the detuning and symmetric regimes. We show that the exchange coupling is less sensitive to the charge noise through tunnel barrier control (while allowing for exchange coupling operations on a sweet spot where the exchange interaction has zero derivative with respect to the detuning). Both GaAs and Si quantum dots are considered, and we compare our results with experimental data showing qualitative agreements. Our results answer the open question of why barrier gates are preferable to tilt gates for exchange-based gate operations.

Atmospheric effects on the mapping of Martian thermal inertia and thermally derived albedo

NASA Technical Reports Server (NTRS)

Hayashi, J. N.; Jakosky, B. M.; Haberle, R. M.

1994-01-01

The most widely used thermal inertia data for Mars assumes the atmospheric contribution is constant and equal to 2 percent of the maximum solar insolation. Haberle and Jakosky investigated the effect of including a dusty CO2 atmosphere and sensible heat exchange with the surface on thermal inertia. We recently utilized Haberle and Jakosky's coupled surface-atmosphere model to investigate the effects of such an atmosphere on the thermally derived albedo. The thermally derived albedo is the albedo which, together with the thermal inertia, provides model surface temperatures which best match the observed temperatures. New maps are presented of thermal inertia and thermally derived albedo which incorporate dust opacities derived from IRTM data.

Spin-state transfer in laterally coupled quantum-dot chains with disorders

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

Yang Song; Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026; Bayat, Abolfazl

2010-08-15

Quantum dot arrays are a promising medium for transferring quantum information between two distant points without resorting to mobile qubits. Here we study the two most common disorders, namely hyperfine interaction and exchange coupling fluctuations, in quantum dot arrays and their effects on quantum communication through these chains. Our results show that the hyperfine interaction is more destructive than the exchange coupling fluctuations. The average optimal time for communication is not affected by any disorder in the system and our simulations show that antiferromagnetic chains are much more resistive than the ferromagnetic ones against both kind of disorders. Even whenmore » time modulation of a coupling and optimal control is employed to improve the transmission, the antiferromagnetic chain performs much better. We have assumed the quasistatic approximation for hyperfine interaction and time-dependent fluctuations in the exchange couplings. Particularly for studying exchange coupling fluctuations we have considered the static disorder, white noise, and 1/f noise.« less

Chemical trend of exchange coupling in diluted magnetic II-VI semiconductors: Ab initio calculations

NASA Astrophysics Data System (ADS)

Chanier, T.; Virot, F.; Hayn, R.

2009-05-01

We have calculated the chemical trend of magnetic exchange parameters ( Jdd , Nα , and Nβ ) of Zn-based II-VI semiconductors ZnA ( A=O , S, Se, and Te) doped with Co or Mn. We show that a proper treatment of electron correlations by the local spin-density approximation (LSDA)+U method leads to good agreement between experimental and theoretical values of the nearest-neighbor exchange coupling Jdd between localized 3d spins in contrast to the LSDA method. The exchange couplings between localized spins and doped electrons in the conduction band Nα are in good agreement with experiment as well. But the values for Nβ (coupling to doped holes in the valence band) indicate a crossover from weak coupling (for A=Te and Se) to strong coupling (for A=O ) and a localized hole state in ZnO:Mn. This hole localization explains the apparent discrepancy between photoemission and magneto-optical data for ZnO:Mn.

Multipolar Kondo effect in a S10-P32 mixture of 173Yb atoms

NASA Astrophysics Data System (ADS)

Kuzmenko, Igor; Kuzmenko, Tetyana; Avishai, Yshai; Jo, Gyu-Boong

2018-02-01

Whereas in the familiar Kondo effect the exchange interaction is dipolar, there are systems in which the exchange interaction is multipolar, as has been realized in a recent experiment. Here, we study multipolar Kondo effect in a Fermi gas of cold 173Yb atoms. Making use of different ac polarizabilities of the electronic ground state Yb (S10 ) and the long-lived metastable state Yb*(P32 ), it is suggested that the latter atoms can be localized and serve as a dilute concentration of magnetic impurities while the former ones remain itinerant. The exchange mechanism between the itinerant Yb and the localized Yb* atoms is analyzed and shown to be antiferromagnetic. The quadrupole and octupole interactions act to enhance the Kondo temperature TK that is found to be experimentally accessible. The bare exchange Hamiltonian needs to be decomposed into dipole (d), quadrupole (q), and octupole (o) interactions in order to retain its form under renormalization group (RG) analysis, in which the corresponding exchange constants (λd,λq, and λo) flow independently. Numerical solution of the RG scaling equations reveals a few finite fixed points. Arguments are presented that the Fermi-liquid fixed point at low temperature is unstable, indicating that the impurity is overscreened, which suggests a non-Fermi-liquid phase. The impurity contributions to the specific heat, entropy, and the magnetic susceptibility are calculated in the weak coupling regime (T ≫TK ), and are compared with the analogous results obtained for the standard case of dipolar exchange interaction (the s -d Hamiltonian).

Collision cross sections of N2 by H+ impact at keV energies within time-dependent density-functional theory

NASA Astrophysics Data System (ADS)

Yu, W.; Gao, C.-Z.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Wei, B.

2018-03-01

We calculate electron capture and ionization cross sections of N2 impacted by the H+ projectile at keV energies. To this end, we employ the time-dependent density-functional theory coupled nonadiabatically to molecular dynamics. To avoid the explicit treatment of the complex density matrix in the calculation of cross sections, we propose an approximate method based on the assumption of constant ionization rate over the period of the projectile passing the absorbing boundary. Our results agree reasonably well with experimental data and semi-empirical results within the measurement uncertainties in the considered energy range. The discrepancies are mainly attributed to the inadequate description of exchange-correlation functional and the crude approximation for constant ionization rate. Although the present approach does not predict the experiments quantitatively for collision energies below 10 keV, it is still helpful to calculate total cross sections of ion-molecule collisions within a certain energy range.

High Pressure ZZ-Exchange NMR Reveals Key Features of Protein Folding Transition States.

PubMed

Zhang, Yi; Kitazawa, Soichiro; Peran, Ivan; Stenzoski, Natalie; McCallum, Scott A; Raleigh, Daniel P; Royer, Catherine A

2016-11-23

Understanding protein folding mechanisms and their sequence dependence requires the determination of residue-specific apparent kinetic rate constants for the folding and unfolding reactions. Conventional two-dimensional NMR, such as HSQC experiments, can provide residue-specific information for proteins. However, folding is generally too fast for such experiments. ZZ-exchange NMR spectroscopy allows determination of folding and unfolding rates on much faster time scales, yet even this regime is not fast enough for many protein folding reactions. The application of high hydrostatic pressure slows folding by orders of magnitude due to positive activation volumes for the folding reaction. We combined high pressure perturbation with ZZ-exchange spectroscopy on two autonomously folding protein domains derived from the ribosomal protein, L9. We obtained residue-specific apparent rates at 2500 bar for the N-terminal domain of L9 (NTL9), and rates at atmospheric pressure for a mutant of the C-terminal domain (CTL9) from pressure dependent ZZ-exchange measurements. Our results revealed that NTL9 folding is almost perfectly two-state, while small deviations from two-state behavior were observed for CTL9. Both domains exhibited large positive activation volumes for folding. The volumetric properties of these domains reveal that their transition states contain most of the internal solvent excluded voids that are found in the hydrophobic cores of the respective native states. These results demonstrate that by coupling it with high pressure, ZZ-exchange can be extended to investigate a large number of protein conformational transitions.

Kinetics of exchange between zero-, one-, and two-hydrogen-bonded states of methyl and ethyl acetate in methanol.

PubMed

Chuntonov, Lev; Pazos, Ileana M; Ma, Jianqiang; Gai, Feng

2015-03-26

It has recently been shown that the ester carbonyl stretching vibration can be used as a sensitive probe of local electrostatic field in molecular systems. To further characterize this vibrational probe and extend its potential applications, we studied the kinetics of chemical exchange between differently hydrogen-bonded (H-bonded) ester carbonyl groups of methyl acetate (MA) and ethyl acetate (EA) in methanol. We found that, while both MA and EA can form zero, one, or two H-bonds with the solvent, the population of the 2hb state in MA is significantly smaller than that in EA. Using a combination of linear and nonlinear infrared measurements and numerical simulations, we further determined the rate constants for the exchange between these differently H-bonded states. We found that for MA the chemical exchange reaction between the two dominant states (i.e., 0hb and 1hb states) has a relaxation rate constant of 0.14 ps(-1), whereas for EA the three-state chemical exchange reaction occurs in a predominantly sequential manner with the following relaxation rate constants: 0.11 ps(-1) for exchange between 0hb and 1hb states and 0.12 ps(-1) for exchange between 1hb and 2hb states.

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

PubMed

Phillips, Jordan J; Peralta, Juan E

2014-08-07

To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

Spin-exchange-induced spin-orbit coupling in a superfluid mixture

NASA Astrophysics Data System (ADS)

Chen, Li; Zhu, Chuanzhou; Zhang, Yunbo; Pu, Han

2018-03-01

We investigate the ground-state properties of a dual-species spin-1/2 Bose-Einstein condensate. One of the species is subjected to a pair of Raman laser beams that induces spin-orbit (SO) coupling, whereas the other species is not coupled to the Raman laser. In certain limits, analytical results can be obtained. It is clearly shown that, through the interspecies spin-exchange interaction, the second species also exhibits SO coupling. This mixture system displays a very rich phase diagram, with many of the phases not present in an SO-coupled single-species condensate. Our work provides a way of creating SO coupling in atomic quantum gases, and opens up an avenue of research in SO-coupled superfluid mixtures. From a practical point of view, the spin-exchange-induced SO coupling may overcome the heating issue for certain atomic species when subjected to Raman beams.

Interacting quantum dot coupled to a kondo spin: a universal Hamiltonian study.

PubMed

Rotter, Stefan; Türeci, Hakan E; Alhassid, Y; Stone, A Douglas

2008-04-25

We study a Kondo spin coupled to a mesoscopic interacting quantum dot that is described by the "universal Hamiltonian." The problem is solved numerically by diagonalizing the system Hamiltonian in a good-spin basis and analytically in the weak and strong Kondo coupling limits. The ferromagnetic exchange interaction within the dot leads to a stepwise increase of the ground-state spin (Stoner staircase), which is modified nontrivially by the Kondo interaction. We find that the spin-transition steps move to lower values of the exchange coupling for weak Kondo interaction, but shift back up for sufficiently strong Kondo coupling. The interplay between Kondo and ferromagnetic exchange correlations can be probed with experimentally tunable parameters.

Magnetic Exchange Coupling in Ferromagnetic/Superconducting/Ferromagnetic Multilayers

NASA Astrophysics Data System (ADS)

de Melo, C. A. R. Sa

2001-03-01

The possibility of magnetic exchange coupling between ferromagnets (F) separated by superconductor (S) spacers in F/S/F multilayers is analysed theoretically [1,2]. Ideal systems for the observation of magnetic coupling through superconductors are complex oxide multilayers consisting of Colossal Magneto-Resistance (CMR) Ferromagnets and High Critical Temperature Cuprate Superconductors. 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 of ferromagnetic boundaries. Third, roughness of the F/S interfaces must be small. Under these conditions, when the superconductor is cooled below its critical temperature T_c, 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 T_c, 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 Tc the magnetic coupling decay length is controlled by the thermal length. [I would like to thank the Georgia Institute of Technology, NSF (Grant No. DMR-9803111) and NATO (Grant No. CRG-972261) for financial support.] [1] C. A. R. Sa de Melo, Phys. Rev. Lett. 79, 1933 (1997). [2] C. A. R. Sa de Melo, Phys. Rev. B 62, 12303 (2000).

ESTIMATING GASEOUS EXCHANGES BETWEEN THE ATMOSPHERE AND PLANTS USING A COUPLED BIOCHEMICAL DRY DEPOSITION MODEL

EPA Science Inventory

To study gaseous exchanges between the soil, biosphere and atmosphere, a biochemical model was coupled with the latest version of Meyers Multi-Layer Deposition Model. The biochemical model describes photosynthesis and respiration and their coupling with stomatal resistance for...

Influence of the Coulomb interaction on the exchange coupling in granular magnets.

PubMed

Udalov, O G; Beloborodov, I S

2017-04-20

We develop a theory of the exchange interaction between ferromagnetic (FM) metallic grains embedded into insulating matrix by taking into account the Coulomb blockade effects. For bulk ferromagnets separated by the insulating layer the exchange interaction strongly depends on the height and thickness of the tunneling barrier created by the insulator. We show that for FM grains embedded into insulating matrix the exchange coupling additionally depends on the dielectric properties of this matrix due to the Coulomb blockade effects. In particular, the FM coupling decreases with decreasing the dielectric permittivity of insulating matrix. We find that the change in the exchange interaction due to the Coulomb blockade effects can be a few tens of percent. Also, we study dependence of the intergrain exchange interaction on the grain size and other parameters of the system.

Simple full micromagnetic model of exchange bias behavior in ferro/antiferromagnetic layered structures (abstract)

NASA Astrophysics Data System (ADS)

Koon, Norman C.

1997-04-01

It is shown using full micromagnetic relaxation calculations that exchange bias behavior is predicted for single-crystal ferro/antiferromagnetic layers with a fully compensated interface. The particular example most fully studied has a bcc/bct lattice structure with a fully compensated (110) interface plane. Only bilinear Heisenberg exchange was assumed, with anisotropy only in the antiferromagnet. In spite of the intuitive notion that exchange coupling between a ferromagnet and an antiferromagnet across a fully compensated plane of the antiferromagnet should be zero, we find strong coupling, comparable to the bilinear exchange, with a 90° angle between the ferromagnetic and antiferromagnetic axes of layers far from the interface in absence of an applied field. Even though the 90° coupling has characteristics resembling "biquadratic" exchange, it originates entirely from frustrated bilinear exchange. The development of exchange bias is found to originate from the formation of a domain wall in the antiferromagnet via the strong 90° exchange coupling and pinning of the wall by the magnetocrystalline anisotropy in the antiferromagnet. Because the large demagnetizing factor of the ferromagnet tends to confine its magnetization to the plane, the exchange bias is found to depend mainly on the strength and the symmetry of the in-plane component of anisotropy. Although little effort was made to analyze specific systems, the model reproduces many of the qualitative features observed in real exchange bias systems and gives reasonable semiquantitative estimates for the bias field when exchange and anisotropy values consistent with real systems are used.

The role of the (111) texture on the exchange bias and interlayer coupling effects observed in sputtered NiFe/IrMn/Co trilayers

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

Castro, I. L.; Nascimento, V. P.; Passamani, E. C.

2013-05-28

Magnetic properties of sputtered NiFe/IrMn/Co trilayers grown on different seed layers (Cu or Ta) deposited on Si (100) substrates were investigated by magnetometry and ferromagnetic resonance measurements. Exchange bias effect and magnetic spring behavior have been studied by changing the IrMn thickness. As shown by X-ray diffraction, Ta and Cu seed layers provoke different degrees of (111) fcc-texture that directly affect the exchange bias and indirectly modify the exchange spring coupling behavior. Increasing the IrMn thickness, it was observed that the coupling angle between the Co and NiFe ferromagnetic layers increases for the Cu seed system, but it reduces formore » the Ta case. The results were explained considering (i) different anisotropies of the Co and IrMn layers induced by the different degree of the (111) texture and (ii) the distinct exchange bias set at the NiFe/IrMn and IrMn/Co interfaces in both systems. The NiFe and Co interlayer coupling angle is strongly correlated with both exchange bias and exchange magnetic spring phenomena. It was also shown that the highest exchange bias field occurs when an unstressed L1{sub 2} IrMn structure is stabilized.« less

Brillouin Light Scattering study of the rotatable magnetic anisotropy in exchange biased bilayers of Ni81 Fe19 Ir20 Mn80

NASA Astrophysics Data System (ADS)

Rodríguez, Roberto; Oliveira, Alexandre; Estrada, Francisco; Santos, Obed; Azevedo, Antonio; Rezende, Sergio

It is known that when a ferromagnet (FM) is in atomic contact with an antiferromagnet (AF) the exchange coupling between the FM and AF spins at the interface induces a unidirectional anisotropy in the ferromagnetic film. This effect is known as exchange bias (EB). Despite the large amount of research on this topic there are still several aspects of the EB mechanism that are not well understood. One of this aspects is the origin of the rotatable anisotropy in polycrystalline AFs. By means of Brillouin Light Scattering (BLS) measurements, we investigated the dependence of the rotatable anisotropy field HRA and exchange field HE with the magnitude of the external magnetic field (Ho) in FM/AM bilayers of Ni81Fe19(10nm)/Ir20Mn80(tAF) . We developed an algorithm to numerically fit the in-plane angular dependence of the magnon frequency, at a fixed value of Ho measured by BLS. From the fit parameters we were able to investigate HRA and HE dependency on Ho. The results reveal that HRA value depends on Ho, so we argue that AF grain distribution at the interface is partially modified by the applied field strength. Contrary to this, the relation between HE and Ho is not straightforward, remaining constant at high values of Ho.

Adventures in heterotic string phenomenology

NASA Astrophysics Data System (ADS)

Dundee, George Benjamin

In this Dissertation, we consider three topics in the study of effective field theories derived from orbifold compactifications of the heterotic string. In Chapter 2 we provide a primer for those interested in building models based on orbifold compactifications of the heterotic string. In Chapter 3, we analyze gauge coupling unification in the context of heterotic strings on anisotropic orbifolds. This construction is very much analogous to effective five dimensional orbifold GUT field theories. Our analysis assumes three fundamental scales, the string scale, M S, a compactification scale, MC, and a mass scale for some of the vector-like exotics, MEX; the other exotics are assumed to get mass at MS. In the particular models analyzed, we show that gauge coupling unification is not possible with MEX = M C and in fact we require MEX << MC ˜ 3 x 1016 GeV. We find that about 10% of the parameter space has a proton lifetime (from dimension six gauge exchange) 1033 yr ≲ tau(p → pi0e+) ≲ 1036 yr, which is potentially observable by the next generation of proton decay experiments. 80% of the parameter space gives proton lifetimes below Super-K bounds. In Chapter 4, we examine the relationship between the string coupling constant, gSTRING, and the grand unified gauge coupling constant, alphaGUT, in the models of Chapter 3. We find that the requirement that the theory be perturbative provides a non-trivial constraint on these models. Interestingly, there is a correlation between the proton decay rate (due to dimension six operators) and the string coupling constant in this class of models. Finally, we make some comments concerning the extension of these models to the six (and higher) dimensional case. In Chapter 5, we discuss the issues of supersymmetry breaking and moduli stabilization within the context of E8 ⊗ E8 heterotic orbifold constructions and, in particular, we focus on the class of "mini-landscape" models. These theories contain a non-Abelian hidden gauge sector which generates a non-perturbative superpotential leading to supersymmetry breaking and moduli stabilization. We demonstrate this effect in a simple model which contains many of the features of the more general construction. In addition, we argue that once supersymmetry is broken in a restricted sector of the theory, then all moduli are stabilized by supergravity effects. Finally, we obtain the low energy superparticle spectrum resulting from this simple model.

Exchangers man the pumps: Functional interplay between proton pumps and proton-coupled Ca(2+) exchangers

USDA-ARS?s Scientific Manuscript database

Tonoplast-localised proton-coupled Ca(2+) transporters encoded by cation/H(+) exchanger (CAX) genes play a critical role in sequestering Ca(2+) into the vacuole. These transporters may function in coordination with Ca(2+) release channels, to shape stimulus-induced cytosolic Ca(2+) elevations. Recen...

Exchange coupled CoPd/TbCo magneto-optic storage films

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

Gambino, R.J.; Ruf, R.R.; Rishi, R.

1989-09-01

Films of CoPd with weak perpendicular anisotropy are shown to exchange couple to square loop TbCo films on both the Tb and Co sides of compensation. The exchange is sensitive to reactive impurities at the interface and is broken under conditions that produce as little as one monolayer of paramagnetic compound. Even when the coupling at the interface is strong, the authors show that only a limited thickness of the CoPd layer is spin oriented perpendicular.

Organic flash cycles for efficient power production

DOEpatents

Ho, Tony; Mao, Samuel S.; Greif, Ralph

2016-03-15

This disclosure provides systems, methods, and apparatus related to an Organic Flash Cycle (OFC). In one aspect, a modified OFC system includes a pump, a heat exchanger, a flash evaporator, a high pressure turbine, a throttling valve, a mixer, a low pressure turbine, and a condenser. The heat exchanger is coupled to an outlet of the pump. The flash evaporator is coupled to an outlet of the heat exchanger. The high pressure turbine is coupled to a vapor outlet of the flash evaporator. The throttling valve is coupled to a liquid outlet of the flash evaporator. The mixer is coupled to an outlet of the throttling valve and to an outlet of the high pressure turbine. The low pressure turbine is coupled to an outlet of the mixer. The condenser is coupled to an outlet of the low pressure turbine and to an inlet of the pump.

Hydroxy protons as structural probes to reveal hydrogen bonding properties of polyols in aqueous solution by NMR spectroscopy

NASA Astrophysics Data System (ADS)

Oruc, Gizem; Varnali, Tereza; Bekiroglu, Somer

2018-05-01

The solution properties of ethylene glycol (ethane-1,2-diol), glycerol (propane-1,2,3-triol), erythritol ((2R,3S)-butane-1,2,3,4-tetraol), D-xylitol ((2R,3r,4S)-pentane-1,2,3,4,5-pentaol), D-mannitol ((2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol), and D-sorbitol ((2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol), constituting a subgroup of polyalcohols/polyols of maximum six carbon atoms have been investigated using 1H NMR chemical shifts, coupling constants, temperature coefficients, and chemical exchange rates of hydroxy protons in aqueous medium. Relative within a molecule, minimum two-fold difference in rate of exchange values and higher temperature dependence of chemical shifts of the hydroxy protons on terminal carbon atoms confirm that sustainable hydrogen bonding interactions is accentuated for the hydroxyl groups on secondary carbons. Compared to the primary carbons i.e. terminal ones, the hydroxy protons on second and third carbon atoms exhibit much lower rate of exchange and smaller temperature coefficients, indicating that they are further involved in transient hydrogen bonding interactions. Scalar 3JOH,CH-couplings ranging between 3.9 and 7.2 Hz imply that the hydroxyl groups are practically in free rotation regime. Examination of the chemical shift differences with respect to the shift of glycol hydroxy proton reveals that the disparity between terminal and inner hydroxyl groups disclosed by the exchange rates and temperature coefficients is sustained with the exception of 0.003 and 0.053 ppm for O(3)H of mannitol and O(5)H of sorbitol respectively. The experimental findings have been augmented by quantum chemical calculations targeting theoretical NMR chemical shifts, as well as the conformational analysis of the structures.

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.

Comparison of entrainment in constant volume and constant flux dense currents over sloping bottoms

NASA Astrophysics Data System (ADS)

Bhaganagar, K.; Nayamatullah, M.; Cenedese, C.

2014-12-01

Three dimensional high resolution large eddy simulations (LES) are employed to simulate lock-exchange and constant flux dense flows over inclined surface with the aim of investigating, visualizing and describing the turbulent structure and the evolution of bottom-propagating compositional density current at the channel bottom. The understanding of dynamics of density current is largely determined by the amount of interfacial mixing or entrainment between the ambient and dense fluids. No previous experimental or numerical studies have been done to estimate entrainment in classical lock-exchange system. The differences in entrainment between the lock-exchange and constant flux are explored. Comparing the results of flat bed with inclined surface results, flow exhibits significant differences near the leading edge or nose of the front of the density currents due to inclination of surface. Further, the instabilities are remarkably enhanced resulting Kelvin-Helmholtz and lobe-cleft type of instabilities arises much earlier in time. In this study, a brief analysis of entrainment on lock-exchange density current is presented using different bed slopes and a set of reduced gravity values (g'). We relate the entrainment value with different flow parameters such as Froude number (Fr) and Reynolds number (Re).

Pure spin current manipulation in antiferromagnetically exchange coupled heterostructures

NASA Astrophysics Data System (ADS)

Avilés-Félix, L.; Butera, A.; González-Chávez, D. E.; Sommer, R. L.; Gómez, J. E.

2018-03-01

We present a model to describe the spin currents generated by ferromagnet/spacer/ferromagnet exchange coupled trilayer systems and heavy metal layers with strong spin-orbit coupling. By exploiting the magnitude of the exchange coupling (oscillatory RKKY-like coupling) and the spin-flop transition in the magnetization process, it has been possible to produce spin currents polarized in arbitrary directions. The spin-flop transition of the trilayer system originates pure spin currents whose polarization vector depends on the exchange field and the magnetization equilibrium angles. We also discuss a protocol to control the polarization sign of the pure spin current injected into the metallic layer by changing the initial conditions of magnetization of the ferromagnetic layers previously to the spin pumping and inverse spin Hall effect experiments. The small differences in the ferromagnetic layers lead to a change in the magnetization vector rotation that permits the control of the sign of the induced voltage components due to the inverse spin Hall effect. Our results can lead to important advances in hybrid spintronic devices with new functionalities, particularly, the ability to control microscopic parameters such as the polarization direction and the sign of the pure spin current through the variation of macroscopic parameters, such as the external magnetic field or the thickness of the spacer in antiferromagnetic exchange coupled systems.

Interface roughness induced asymmetric magnetic property in sputter-deposited Co/CoO/Co exchange coupled trilayers

NASA Astrophysics Data System (ADS)

Wang, J.; Sannomiya, T.; Shi, J.; Nakamura, Y.

2012-04-01

The effect of interface roughness on magnetic properties of exchange coupled polycrystalline Co/CoO(tAF)/Co trilayers has been investigated by varying antiferromagnetic layer (CoO) thickness. It has been found that the upper CoO/Co interface becomes rougher with increasing CoO layer thickness, resulting in stronger exchange bias of the upper interface than the lower one. The interfacial exchange coupling is strengthened by the increase of defect-generated uncompensated antiferromagnetic spins; such spins form coupling with spins in the Co layer at the interface. As a result, the CoO layer thickness dependence of exchange bias is much enhanced for the upper Co layer. The transition from anisotropic magnetoresistance to isotropic magnetoresistance for the top Co layer has also been found. This could be attributed to the defects, probably partial thin oxide layers, between Co grains in the top Co layer that leads a switch from spin-orbit scattering related magnetoresistance to spin-dependent electron scattering dominated magnetoresistance.

Electric control of magnetism at the Fe/BaTiO 3 interface

DOE PAGES

Radaelli, G.; Petti, D.; Plekhanov, E.; ...

2014-03-03

Interfacial magnetoelectric coupling (MEC) is a viable path to achieve electrical writing of magnetic information in spintronic devices. For the prototypical Fe/BaTiO 3 (BTO) system, only tiny changes of the interfacial Fe magnetic moment upon reversal of the BTO dielectric polarization have been predicted so far. Here, by using X-ray magnetic circular dichroism in combination with high resolution electron microscopy and first principles calculations, we report on an undisclosed physical mechanism for interfacial MEC in the Fe/BTO system. At the Fe/BTO interface, an ultrathin FeO x layer exists, whose magnetization can be electrically and reversibly switched on-off at room-temperature bymore » reversing the BTO polarization. The suppression / recovery of interfacial ferromagnetism results from the asymmetric effect that ionic displacements in BTO produces on the exchange coupling constants in the adjacent FeOx layer. The observed giant magnetoelectric response holds potential for optimizing interfacial MEC in view of efficient, low-power spintronic devices.« less

Microscopic investigation of the weakly correlated noncentrosymmetric superconductor SrAuSi3

NASA Astrophysics Data System (ADS)

Barbero, N.; Biswas, P. K.; Isobe, M.; Amato, A.; Morenzoni, E.; Hillier, A. D.; Ott, H.-R.; Mesot, J.; Shiroka, T.

2018-01-01

SrAuSi3 is a noncentrosymmetric superconductor (NCS) with Tc=1.54 K, which to date has been studied only via macroscopic techniques. By combining nuclear-magnetic-resonance and muon-spin-rotation measurements, we investigate both the normal and the superconducting phase of SrAuSi3 at a local level. In the normal phase, our data indicate a standard metallic behavior with weak electron correlations and a Korringa constant Sexp=1.31 ×10-5 sK. The latter, twice the theoretical value, can be justified by the Moriya theory of exchange enhancement. In the superconducting phase, the material exhibits conventional BCS-type superconductivity with a weak-coupling s -wave pairing, a gap value Δ (0 )=0.213 (2 ) meV, and a magnetic penetration depth λ (0 )=398 (2 ) nm. The experimental proof of weak correlations in SrAuSi3 implies that correlation effects can be decoupled from those of antisymmetric spin-orbit coupling, thus enabling accurate band-structure calculations in the weakly correlated NCSs.

Effects of the nucleon radius on neutron stars in a quark mean field model

NASA Astrophysics Data System (ADS)

Zhu, Zhen-Yu; Li, Ang

2018-03-01

We study the effects of free space nucleon radius on nuclear matter and neutron stars within the framework of the quark mean field model. The nucleon radius is treated self-consistently with this model, where quark confinement is adjusted to fit different values of nucleon radius. Corrections due to center-of-mass motion, quark-pion coupling, and one gluon exchange are included to obtain the nucleon mass in vacuum. The meson coupling constants that describe the behavior of the many-body nucleonic system are constructed by reproducing the empirical saturation properties of nuclear matter, including the recent determinations of symmetry energy parameters. Our results show that the nucleon radius in free space has negligible effects on the nuclear matter equation of state and neutron star mass-radius relations, which is different from the conclusion drawn in previous studies. We further explore that the sensitivity of star radius on the nucleon radius found in earlier publications is actually from the symmetry energy and its slope.

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

Preliminary SP-100/Stirling Heat Exchanger Designs

NASA Astrophysics Data System (ADS)

Schmitz, Paul; Tower, Leonard; Dawson, Ronald; Blue, Brain; Dunn, Pat

1994-07-01

Analytic modeling of several heat exchanger concepts to couple the SP-100 nuclear reactor primary lithium loop and the Space Stirling Power Convertor(SSPC)was performed. Four 25 kWe SSPC's are used to produce the required 100 kW of electrical power. This design work focused on the interface between a single SSPC and the primary lithium loop. Manifolding to separate and collect the four channel flow was not modeled. This work modeled two separate types of heat exchanger interfaces (conductive coupling and radiative coupling) to explore their relative advantages and disadvantages. The minimum mass design of the conductively coupled concepts was 18 kg or 0.73 kg/kWe for a single 25 kWe convertor. The minimum mass radiatively coupled concept was 41 kg or 1.64 kg/kWe. The direct conduction heat exchanger provides a lighter weight system because of its ability to operate the Stirling convertor evaporator at higher heat fluxes than those attainable by the radiatively coupled systems. Additionally the conductively coupled concepts had relatively small volumes and provide potentially simpler assembly. Their disadvantages were the tight tolerances and material joining problems associated with this refractory to superalloy interface. The advantages of the radiatively coupled designs were the minimal material interface problems.

Preliminary SP-100/Stirling heat exchanger designs

NASA Astrophysics Data System (ADS)

Schmitz, Paul; Tower, Leonard; Dawson, Ronald; Blue, Brian; Dunn, Pat

1993-12-01

Analytic modeling of several heat exchanger concepts to couple the SP-100 nuclear reactor primary lithium loop and the Space Stirling Power Convertor (SSPC) was performed. Four 25 kWe SSPC's are used to produce the required 100 kW of electrical power. This design work focused on the interface between a single SSPC and the primary lithium loop. Manifolding to separate and collect the four channel flow was not modeled. This work modeled two separate types of heat exchanger interfaces (conductive coupling and radiative coupling) to explore their relative advantages and disadvantages. The minimum mass design of the conductively coupled concepts was 18 kg or 0.73 kg/kWe for a single 25 kWe convertor. The minimum mass radiatively coupled concept was 41 kg or 1.64 kg/kWe. The direct conduction heat exchanger provides a lighter weight system because of its ability to operate the Stirling convertor evaporator at higher heat fluxes than those attainable by the radiatively coupled systems. Additionally the conductively coupled concepts had relatively small volumes and provide potentially simpler assembly. Their disadvantages were the tight tolerances and material joining problems associated with this refractory to superalloy interface. The advantages of the radiatively coupled designs were the minimal material interface problems.

Preliminary SP-100/Stirling heat exchanger designs

NASA Technical Reports Server (NTRS)

Schmitz, Paul; Tower, Leonard; Dawson, Ronald; Blue, Brian; Dunn, Pat

1993-01-01

Analytic modeling of several heat exchanger concepts to couple the SP-100 nuclear reactor primary lithium loop and the Space Stirling Power Convertor (SSPC) was performed. Four 25 kWe SSPC's are used to produce the required 100 kW of electrical power. This design work focused on the interface between a single SSPC and the primary lithium loop. Manifolding to separate and collect the four channel flow was not modeled. This work modeled two separate types of heat exchanger interfaces (conductive coupling and radiative coupling) to explore their relative advantages and disadvantages. The minimum mass design of the conductively coupled concepts was 18 kg or 0.73 kg/kWe for a single 25 kWe convertor. The minimum mass radiatively coupled concept was 41 kg or 1.64 kg/kWe. The direct conduction heat exchanger provides a lighter weight system because of its ability to operate the Stirling convertor evaporator at higher heat fluxes than those attainable by the radiatively coupled systems. Additionally the conductively coupled concepts had relatively small volumes and provide potentially simpler assembly. Their disadvantages were the tight tolerances and material joining problems associated with this refractory to superalloy interface. The advantages of the radiatively coupled designs were the minimal material interface problems.

First-order exchange coefficient coupling for simulating surface water-groundwater interactions: Parameter sensitivity and consistency with a physics-based approach

USGS Publications Warehouse

Ebel, B.A.; Mirus, B.B.; Heppner, C.S.; VanderKwaak, J.E.; Loague, K.

2009-01-01

Distributed hydrologic models capable of simulating fully-coupled surface water and groundwater flow are increasingly used to examine problems in the hydrologic sciences. Several techniques are currently available to couple the surface and subsurface; the two most frequently employed approaches are first-order exchange coefficients (a.k.a., the surface conductance method) and enforced continuity of pressure and flux at the surface-subsurface boundary condition. The effort reported here examines the parameter sensitivity of simulated hydrologic response for the first-order exchange coefficients at a well-characterized field site using the fully coupled Integrated Hydrology Model (InHM). This investigation demonstrates that the first-order exchange coefficients can be selected such that the simulated hydrologic response is insensitive to the parameter choice, while simulation time is considerably reduced. Alternatively, the ability to choose a first-order exchange coefficient that intentionally decouples the surface and subsurface facilitates concept-development simulations to examine real-world situations where the surface-subsurface exchange is impaired. While the parameters comprising the first-order exchange coefficient cannot be directly estimated or measured, the insensitivity of the simulated flow system to these parameters (when chosen appropriately) combined with the ability to mimic actual physical processes suggests that the first-order exchange coefficient approach can be consistent with a physics-based framework. Copyright ?? 2009 John Wiley & Sons, Ltd.

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.

Passive air sampling theory for semivolatile organic compounds.

PubMed

Bartkow, Michael E; Booij, Kees; Kennedy, Karen E; Müller, Jochen F; Hawker, Darryl W

2005-07-01

The mathematical modelling underlying passive air sampling theory can be based on mass transfer coefficients or rate constants. Generally, these models have not been inter-related. Starting with basic models, the exchange of chemicals between the gaseous phase and the sampler is developed using mass transfer coefficients and rate constants. Importantly, the inter-relationships between the approaches are demonstrated by relating uptake rate constants and loss rate constants to mass transfer coefficients when either sampler-side or air-side resistance is dominating chemical exchange. The influence of sampler area and sampler volume on chemical exchange is discussed in general terms and as they relate to frequently used parameters such as sampling rates and time to equilibrium. Where air-side or sampler-side resistance dominates, an increase in the surface area of the sampler will increase sampling rates. Sampling rates are not related to the sampler/air partition coefficient (K(SV)) when air-side resistance dominates and increase with K(SV) when sampler-side resistance dominates.

Bayesian Analysis for Exponential Random Graph Models Using the Adaptive Exchange Sampler.

PubMed

Jin, Ick Hoon; Yuan, Ying; Liang, Faming

2013-10-01

Exponential random graph models have been widely used in social network analysis. However, these models are extremely difficult to handle from a statistical viewpoint, because of the intractable normalizing constant and model degeneracy. In this paper, we consider a fully Bayesian analysis for exponential random graph models using the adaptive exchange sampler, which solves the intractable normalizing constant and model degeneracy issues encountered in Markov chain Monte Carlo (MCMC) simulations. The adaptive exchange sampler can be viewed as a MCMC extension of the exchange algorithm, and it generates auxiliary networks via an importance sampling procedure from an auxiliary Markov chain running in parallel. The convergence of this algorithm is established under mild conditions. The adaptive exchange sampler is illustrated using a few social networks, including the Florentine business network, molecule synthetic network, and dolphins network. The results indicate that the adaptive exchange algorithm can produce more accurate estimates than approximate exchange algorithms, while maintaining the same computational efficiency.

Micromagnetic simulation of exchange coupled ferri-/ferromagnetic heterostructures

PubMed Central

Oezelt, Harald; Kovacs, Alexander; Reichel, Franz; Fischbacher, Johann; Bance, Simon; Gusenbauer, Markus; Schubert, Christian; Albrecht, Manfred; Schrefl, Thomas

2015-01-01

Exchange coupled ferri-/ferromagnetic heterostructures are a possible material composition for future magnetic storage and sensor applications. In order to understand the driving mechanisms in the demagnetization process, we perform micromagnetic simulations by employing the Landau–Lifshitz–Gilbert equation. The magnetization reversal is dominated by pinning events within the amorphous ferrimagnetic layer and at the interface between the ferrimagnetic and the ferromagnetic layer. The shape of the computed magnetization reversal loop corresponds well with experimental data, if a spatial variation of the exchange coupling across the ferri-/ferromagnetic interface is assumed. PMID:25937693

Raman scattering from phonons and magnons in magnetic semiconductors, MnTe

NASA Technical Reports Server (NTRS)

Mobasser, S. R.; Hart, T. R.

1985-01-01

Comparisons are made between theoretical and experimental data on laser Raman scattering by phonons and two-magnons in antiferromagnetic and paramagnetic phases of MnTe. The study was performed specifically to characterize the magnetic exchange coupling constants of the Mn ions in the samples. Crystal MnTe samples were bombarded with an Ar ion laser beam to obtain spectrometer and photon counter data. One E(2g) phonon with a room temperature energy of 178/cm and a two-magnon peak of 360/cm were observed in the Raman spectrum. A spin wave dispersion relation is presented for the spectrum. Finally, a Monte Carlo technique was used to calculate the two-magnon joint density of states that best fits the experimental data.

Tensor polarization of the ϕ meson photoproduced at high t

NASA Astrophysics Data System (ADS)

McCormick, K.; Audit, G.; Laget, J. M.; Adams, G.; Ambrozewicz, P.; Anciant, E.; Anghinolfi, M.; Asavapibhop, B.; Auger, T.; Avakian, H.; Bagdasaryan, H.; Ball, J. P.; Barrow, S.; Battaglieri, M.; Beard, K.; Bektasoglu, M.; Bellis, M.; Benmouna, N.; Berman, B. L.; Bianchi, N.; Biselli, A. S.; Boiarinov, S.; Bonner, B. E.; Bouchigny, S.; Bradford, R.; Brooks, W. K.; Burkert, V. D.; Butuceanu, C.; Calarco, J. R.; Carman, D. S.; Carnahan, B.; Cetina, C.; Chen, S.; Cole, P. L.; Coleman, A.; Connelly, J.; Cords, D.; Corvisiero, P.; Crabb, D.; Crannell, H.; Cummings, J. P.; de Sanctis, E.; Devita, R.; Degtyarenko, P. V.; Denizli, H.; Dennis, L.; Dharmawardane, K. V.; Djalali, C.; Dodge, G. E.; Doughty, D.; Dragovitsch, P.; Dugger, M.; Dytman, S.; Dzyubak, O. P.; Eckhause, M.; Egiyan, H.; Egiyan, K. S.; Elouadrhiri, L.; Eugenio, P.; Farhi, L.; Feuerbach, R. J.; Ficenec, J.; Forest, T. A.; Frolov, V.; Funsten, H.; Gaff, S. J.; Gai, M.; Garçon, M.; Gavalian, G.; Gilad, S.; Gilfoyle, G. P.; Giovanetti, K. L.; Girard, P.; Gordon, C. I.; Griffioen, K.; Guidal, M.; Guillo, M.; Guo, L.; Gyurjyan, V.; Hadjidakis, C.; Hakobyan, R. S.; Hancock, D.; Hardie, J.; Heddle, D.; Hersman, F. W.; Hicks, K.; Hicks, R. S.; Holtrop, M.; Hyde-Wright, C. E.; Ito, M. M.; Jenkins, D.; Joo, K.; Juengst, H. G.; Kelley, J. H.; Khandaker, M.; Kim, W.; Klein, A.; Klein, F. J.; Klimenko, A.; Klusman, M.; Kossov, M.; Kramer, L. H.; Kuang, Y.; Kuhn, S. E.; Kuhn, J.; Lachniet, J.; Langheinrich, J.; Lawrence, D.; Li, Ji; Lukashin, K.; Major, W.; Manak, J. J.; Marchand, C.; McAleer, S.; McNabb, J. W.; Mecking, B. A.; Mehrabyan, S.; Melone, J. J.; Mestayer, M. D.; Meyer, C. A.; Minehart, R.; Mirazita, M.; Miskimen, R.; Morand, L.; Morrow, S. A.; Muccifora, V.; Mueller, J.; Mutchler, G. S.; Napolitano, J.; Nasseripour, R.; Nelson, S. O.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Niczyporuk, B. B.; Niyazov, R. A.; Nozar, M.; Osipenko, M.; Park, K.; Pasyuk, E.; Peterson, G.; Philips, S. A.; Pivnyuk, N.; Pocanic, D.; Pogorelko, O.; Polli, E.; Preedom, B. M.; Price, J. W.; Prok, Y.; Protopopescu, D.; Qin, L. M.; Raue, B. A.; Riccardi, G.; Ricco, G.; Ripani, M.; Ritchie, B. G.; Ronchetti, F.; Rossi, P.; Rowntree, D.; Rubin, P. D.; Sabatié, F.; Sabourov, K.; Salgado, C.; Santoro, J. P.; Sanzone-Arenhovel, M.; Sapunenko, V.; Sargsyan, M.; Schumacher, R. A.; Serov, V. S.; Shafi, A.; Sharabian, Y. G.; Shaw, J.; Skabelin, A. V.; Smith, E. S.; Smith, T.; Smith, L. C.; Sober, D. I.; Spraker, M.; Stepanyan, S.; Stoler, P.; Strauch, S.; Taiuti, M.; Taylor, S.; Tedeschi, D. J.; Thoma, U.; Thompson, R.; Todor, L.; Tur, C.; Ungaro, M.; Vineyard, M. F.; Vlassov, A. V.; Wang, K.; Weinstein, L. B.; Weller, H.; Weygand, D. P.; Whisnant, C. S.; Witkowski, M.; Wolin, E.; Wood, M. H.; Yegneswaran, A.; Yun, J.; Zhao, J.; Zhou, Z.

2004-03-01

As part of a measurement [

Roy-Steiner-equation analysis of pion-nucleon scattering

NASA Astrophysics Data System (ADS)

Meißner, U.-G.; Ruiz de Elvira, J.; Hoferichter, M.; Kubis, B.

2017-03-01

Low-energy pion-nucleon scattering is relevant for many areas in nuclear and hadronic physics, ranging from the scalar couplings of the nucleon to the long-range part of two-pion-exchange potentials and three-nucleon forces in Chiral Effective Field Theory. In this talk, we show how the fruitful combination of dispersion-theoretical methods, in particular in the form of Roy-Steiner equations, with modern high-precision data on hadronic atoms allows one to determine the pion-nucleon scattering amplitudes at low energies with unprecedented accuracy. Special attention will be paid to the extraction of the pion-nucleon σ-term, and we discuss in detail the current tension with recent lattice results, as well as the determination of the low-energy constants of chiral perturbation theory.

REFRIGERATION ESPECIALLY FOR VERY LOW TEMPERATURES

DOEpatents

Kennedy, P.B.; Smith, H.R. Jr.

1960-09-13

A refrigeration system for producing very low temperatures is described. The system of the invention employs a binary mixture refrigerant in a closed constant volume, e.g., Freon and ethylene. Such mixture is compressed in the gaseous state and is then separated in a fractionating column element of the system. Thenceforth, the first liquid to separate is employed stagewise to cool and liq uefy successive portions of the refrigerant at successively lower temperatures by means of heat exchangers coupled between the successive stages. When shut down, all of the volumes of the system are interconnected and a portion of the refrigerant remains liquid at ambient temperatures so that no dangerous overpressures develop. The system is therefore rugged, simple and dependable in operation.

Magnetic interactions in a quasi-one-dimensional antiferromagnet Cu(H{sub 2}O){sub 2}(en)SO{sub 4}

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

Sýkora, Rudolf, E-mail: rudolf.sykora@vsb.cz; Legut, Dominik

A theoretical ab-initio investigation of exchange interaction between Cu atoms in an insulating antiferromagnet Cu(H{sub 2}O){sub 2}(en)SO{sub 4}, en = C{sub 2}H{sub 8}N{sub 2}, is reported. While the previous experimental studies described the system's magnetism to be quasi-two-dimensional, our results, based on a mapping of the system onto an effective Heisenberg model, rather support a quasi-one-dimensional character with the exchange coupling between the Cu atoms being propagated mainly along a zigzag line lying in the crystal's bc plane and connecting the Cu atoms through the N atoms. Further, the direction of magnetic moments on the Cu atoms is suggested to be nearlymore » along the crystal's a axis. A check of the change in the exchange constants induced either by external pressure or by various values of U in the GGA + U approximation is made. Finally, based on experimental values of positions of broad maxima in magnetic-susceptibility and specific-heat curves and using theoretical expressions available in the literature a relevant value of the U parameter and related expected value of the electronic gap are estimated to be about 5 eV and 2 eV, respectively.« less

Signatures of Air-Wave Interactions Over a Large Lake

NASA Astrophysics Data System (ADS)

Li, Qi; Bou-Zeid, Elie; Vercauteren, Nikki; Parlange, Marc

2018-06-01

The air-water exchange of momentum and scalars (temperature and water vapour) is investigated using the Lake-Atmosphere Turbulent EXchange (LATEX) dataset. The wind waves and swell are found to affect the coupling between the water surface and the air differently. The surface-stress vector aligns with the wind velocity in the presence of wind waves, but a wide range of stress-wind misalignment angles is observed during swell. The momentum transport efficiency decreases when significant stress-wind misalignment is present, suggesting a strong influence of surface wave properties on surface drag. Based on this improved understanding of the role of wave-wind misalignment, a new relative wind speed for surface-layer similarity formulations is proposed and tested using the data. The new expression yields a value of the von Kármán constant (κ ) of 0.38, compared to 0.36 when using the absolute wind speed, as well as reduced data fitting errors. Finally, the ratios of aerodynamic to scalar roughness lengths are computed and various existing models in the literature are tested using least-square fitting to the observed ratios. The tests are able to discriminate between the performance of various models; however, they also indicate that more investigations are required to understand the physics of scalar exchanges over waves.

Neutrinoless double-β decay in effective field theory: The light-Majorana neutrino-exchange mechanism

NASA Astrophysics Data System (ADS)

Cirigliano, Vincenzo; Dekens, Wouter; Mereghetti, Emanuele; Walker-Loud, André

2018-06-01

We present the first chiral effective theory derivation of the neutrinoless double-β decay n n →p p potential induced by light Majorana neutrino exchange. The effective-field-theory framework has allowed us to identify and parametrize short- and long-range contributions previously missed in the literature. These contributions cannot be absorbed into parametrizations of the single-nucleon form factors. Starting from the quark and gluon level, we perform the matching onto chiral effective field theory and subsequently onto the nuclear potential. To derive the nuclear potential mediating neutrinoless double-β decay, the hard, soft, and potential neutrino modes must be integrated out. This is performed through next-to-next-to-leading order in the chiral power counting, in both the Weinberg and pionless schemes. At next-to-next-to-leading order, the amplitude receives additional contributions from the exchange of ultrasoft neutrinos, which can be expressed in terms of nuclear matrix elements of the weak current and excitation energies of the intermediate nucleus. These quantities also control the two-neutrino double-β decay amplitude. Finally, we outline strategies to determine the low-energy constants that appear in the potentials, by relating them to electromagnetic couplings and/or by matching to lattice QCD calculations.

Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.

PubMed

Huang, Yu-Ming M; McCammon, J Andrew; Miao, Yinglong

2018-04-10

Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the acceleration power and energy reweighting of the GaMD by combining the GaMD with replica exchange algorithms. Two versions of replica exchange GaMD (rex-GaMD) are presented: force constant rex-GaMD and threshold energy rex-GaMD. During simulations of force constant rex-GaMD, the boost potential can be exchanged between replicas of different harmonic force constants with fixed threshold energy. However, the algorithm of threshold energy rex-GaMD tends to switch the threshold energy between lower and upper bounds for generating different levels of boost potential. Testing simulations on three model systems, including the alanine dipeptide, chignolin, and HIV protease, demonstrate that through continuous exchanges of the boost potential, the rex-GaMD simulations not only enhance the conformational transitions of the systems but also narrow down the distribution width of the applied boost potential for accurate energetic reweighting to recover biomolecular free energy profiles.

Strategies for improving production performance of probiotic Pediococcus acidilactici viable cell by overcoming lactic acid inhibition.

PubMed

Othman, Majdiah; Ariff, Arbakariya B; Wasoh, Helmi; Kapri, Mohd Rizal; Halim, Murni

2017-11-27

Lactic acid bacteria are industrially important microorganisms recognized for fermentative ability mostly in their probiotic benefits as well as lactic acid production for various applications. Fermentation conditions such as concentration of initial glucose in the culture, concentration of lactic acid accumulated in the culture, types of pH control strategy, types of aeration mode and different agitation speed had influenced the cultivation performance of batch fermentation of Pediococcus acidilactici. The maximum viable cell concentration obtained in constant fed-batch fermentation at a feeding rate of 0.015 L/h was 6.1 times higher with 1.6 times reduction in lactic acid accumulation compared to batch fermentation. Anion exchange resin, IRA 67 was found to have the highest selectivity towards lactic acid compared to other components studied. Fed-batch fermentation of P. acidilactici coupled with lactic acid removal system using IRA 67 resin showed 55.5 and 9.1 times of improvement in maximum viable cell concentration compared to fermentation without resin for batch and fed-batch mode respectively. The improvement of the P. acidilactici growth in the constant fed-batch fermentation indicated the use of minimal and simple process control equipment is an effective approach for reducing by-product inhibition. Further improvement in the cultivation performance of P. acidilactici in fed-bath fermentation with in situ addition of anion-exchange resin significantly helped to enhance the growth of P. acidilactici by reducing the inhibitory effect of lactic acid and thus increasing probiotic production.

A dynamic leaf gas-exchange strategy is conserved in woody plants under changing ambient CO2 : evidence from carbon isotope discrimination in paleo and CO2 enrichment studies.

PubMed

Voelker, Steven L; Brooks, J Renée; Meinzer, Frederick C; Anderson, Rebecca; Bader, Martin K-F; Battipaglia, Giovanna; Becklin, Katie M; Beerling, David; Bert, Didier; Betancourt, Julio L; Dawson, Todd E; Domec, Jean-Christophe; Guyette, Richard P; Körner, Christian; Leavitt, Steven W; Linder, Sune; Marshall, John D; Mildner, Manuel; Ogée, Jérôme; Panyushkina, Irina; Plumpton, Heather J; Pregitzer, Kurt S; Saurer, Matthias; Smith, Andrew R; Siegwolf, Rolf T W; Stambaugh, Michael C; Talhelm, Alan F; Tardif, Jacques C; Van de Water, Peter K; Ward, Joy K; Wingate, Lisa

2016-02-01

Rising atmospheric [CO2 ], ca , is expected to affect stomatal regulation of leaf gas-exchange of woody plants, thus influencing energy fluxes as well as carbon (C), water, and nutrient cycling of forests. Researchers have proposed various strategies for stomatal regulation of leaf gas-exchange that include maintaining a constant leaf internal [CO2 ], ci , a constant drawdown in CO2 (ca  - ci ), and a constant ci /ca . These strategies can result in drastically different consequences for leaf gas-exchange. The accuracy of Earth systems models depends in part on assumptions about generalizable patterns in leaf gas-exchange responses to varying ca . The concept of optimal stomatal behavior, exemplified by woody plants shifting along a continuum of these strategies, provides a unifying framework for understanding leaf gas-exchange responses to ca . To assess leaf gas-exchange regulation strategies, we analyzed patterns in ci inferred from studies reporting C stable isotope ratios (δ(13) C) or photosynthetic discrimination (∆) in woody angiosperms and gymnosperms that grew across a range of ca spanning at least 100 ppm. Our results suggest that much of the ca -induced changes in ci /ca occurred across ca spanning 200 to 400 ppm. These patterns imply that ca  - ci will eventually approach a constant level at high ca because assimilation rates will reach a maximum and stomatal conductance of each species should be constrained to some minimum level. These analyses are not consistent with canalization toward any single strategy, particularly maintaining a constant ci . Rather, the results are consistent with the existence of a broadly conserved pattern of stomatal optimization in woody angiosperms and gymnosperms. This results in trees being profligate water users at low ca , when additional water loss is small for each unit of C gain, and increasingly water-conservative at high ca , when photosystems are saturated and water loss is large for each unit C gain. © 2015 John Wiley & Sons Ltd.

A dynamic leaf gas-exchange strategy is conserved in woody plants under changing ambient CO2: evidence from carbon isotope discrimination in paleo and CO2 enrichment studies

USGS Publications Warehouse

Voelker, Steven L.; Brooks, J. Renée; Meinzer, Frederick C.; Anderson, Rebecca D.; Bader, Martin K.-F.; Battipaglia, Giovanna; Becklin, Katie M.; Beerling, David; Bert, Didier; Betancourt, Julio L.; Dawson, Todd E.; Domec, Jean-Christophe; Guyette, Richard P.; Körner, Christian; Leavitt, Steven W.; Linder, Sune; Marshall, John D.; Mildner, Manuel; Ogée, Jérôme; Panyushkina, Irina P.; Plumpton, Heather J.; Pregitzer, Kurt S.; Saurer, Matthias; Smith, Andrew R.; Siegwolf, Rolf T.W.; Stambaugh, Michael C.; Talhelm, Alan F.; Tardif, Jacques C.; Van De Water, Peter K.; Ward, Joy K.; Wingate, Lisa

2016-01-01

Rising atmospheric [CO2], ca, is expected to affect stomatal regulation of leaf gas-exchange of woody plants, thus influencing energy fluxes as well as carbon (C), water, and nutrient cycling of forests. Researchers have proposed various strategies for stomatal regulation of leaf gas-exchange that include maintaining a constant leaf internal [CO2], ci, a constant drawdown in CO2(ca − ci), and a constant ci/ca. These strategies can result in drastically different consequences for leaf gas-exchange. The accuracy of Earth systems models depends in part on assumptions about generalizable patterns in leaf gas-exchange responses to varying ca. The concept of optimal stomatal behavior, exemplified by woody plants shifting along a continuum of these strategies, provides a unifying framework for understanding leaf gas-exchange responses to ca. To assess leaf gas-exchange regulation strategies, we analyzed patterns in ci inferred from studies reporting C stable isotope ratios (δ13C) or photosynthetic discrimination (∆) in woody angiosperms and gymnosperms that grew across a range of ca spanning at least 100 ppm. Our results suggest that much of the ca-induced changes in ci/ca occurred across ca spanning 200 to 400 ppm. These patterns imply that ca − ci will eventually approach a constant level at high ca because assimilation rates will reach a maximum and stomatal conductance of each species should be constrained to some minimum level. These analyses are not consistent with canalization toward any single strategy, particularly maintaining a constant ci. Rather, the results are consistent with the existence of a broadly conserved pattern of stomatal optimization in woody angiosperms and gymnosperms. This results in trees being profligate water users at low ca, when additional water loss is small for each unit of C gain, and increasingly water-conservative at high ca, when photosystems are saturated and water loss is large for each unit C gain.

Kerr microscopy study of exchange-coupled FePt/Fe exchange spring magnets

NASA Astrophysics Data System (ADS)

Hussain, Zaineb; Kumar, Dileep; Reddy, V. Raghavendra; Gupta, Ajay

2017-05-01

Magnetization reversal and magnetic microstructure of top soft magnetic layer (Fe) in exchange spring coupled L10 FePt/Fe is studied using high resolution Kerr microscopy. With remnant state of the hard magnetic layer (L10 FePt) as initial condition, magnetization loops along with magnetic domains are recorded for the top soft magnetic layer (Fe) using Kerr microscopy. Considerable shifting of Fe layer hysteresis loop from center which is similar to exchange bias phenomena is observed. It is also observed that one can tune the magnitude of hysteresis shift by reaching the remanent state from different saturating fields (HSAT) and also by varying the angle between measuring field and HSAT. The hysteresis loops and magnetic domains of top soft Fe layer demonstrate unambiguously that soft magnetic layer at remanent state in such exchange coupled system is having unidirectional anisotropy. An analogy is drawn and the observations are explained in terms of established model of exchange bias phenomena framed for field-cooled ferromagnetic - antiferromagnetic bilayer systems.

Grand Canonical adaptive resolution simulation for molecules with electrons: A theoretical framework based on physical consistency

NASA Astrophysics Data System (ADS)

Delle Site, Luigi

2018-01-01

A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic properties of the quantum region are calculated at constant electronic chemical potential equal to that of the corresponding (large) bulk system treated at full quantum level. Instead, the exchange of molecules between the quantum region and the classical environment occurs at the chemical potential of the macroscopic thermodynamic conditions. The Grand Canonical Adaptive Resolution Scheme is proposed for the treatment of the classical environment; such an approach can treat the exchange of molecules according to first principles of statistical mechanics and thermodynamic. The overall scheme is build on the basis of physical consistency, with the corresponding definition of numerical criteria of control of the approximations implied by the coupling. Given the wide range of expertise required, this work has the intention of providing guiding principles for the construction of a well founded computational protocol for actual multiscale simulations from the electronic to the mesoscopic scale.

Self-exchange reaction of [Ni(mnt)2](1-,2-) in nonaqueous solutions.

PubMed

Kowert, Bruce A; Fehr, Michael J; Sheaff, Pamela J

2008-07-07

The rate constant, k, for the homogeneous electron transfer (self-exchange) reaction between the diamagnetic bis(maleonitriledithiolato)nickel dianion, [Ni(mnt) 2] (2-), and the paramagnetic monoanion, [Ni(mnt) 2] (1-), has been determined in acetone and nitromethane (CH 3NO 2) using (13)C NMR line widths at 22 degrees C (mnt = 1,2-S 2C 2(CN) 2). The values of k (2.91 x 10 (6) M (-1) s (-1) in acetone, 5.78 x 10 (6) M (-1) s (-1) in CH 3NO 2) are faster than those for the electron transfer reactions of other Ni(III,II) couples; the structures of [Ni(mnt) 2] (1-) and [Ni(mnt) 2] (2-) allow for a favorable overlap that lowers the free energy of activation. The values of k are consistent with the predictions of Marcus theory. In addition to k, the spin-lattice relaxation time, T 1e, of [Ni(mnt) 2] (1-) is obtained from the NMR line width analysis; the values are consistent with those predicted by spin relaxation theory.

Matrix-algebra-based calculations of the time evolution of the binary spin-bath model for magnetization transfer.

PubMed

Müller, Dirk K; Pampel, André; Möller, Harald E

2013-05-01

Quantification of magnetization-transfer (MT) experiments are typically based on the assumption of the binary spin-bath model. This model allows for the extraction of up to six parameters (relative pool sizes, relaxation times, and exchange rate constants) for the characterization of macromolecules, which are coupled via exchange processes to the water in tissues. Here, an approach is presented for estimating MT parameters acquired with arbitrary saturation schemes and imaging pulse sequences. It uses matrix algebra to solve the Bloch-McConnell equations without unwarranted simplifications, such as assuming steady-state conditions for pulsed saturation schemes or neglecting imaging pulses. The algorithm achieves sufficient efficiency for voxel-by-voxel MT parameter estimations by using a polynomial interpolation technique. Simulations, as well as experiments in agar gels with continuous-wave and pulsed MT preparation, were performed for validation and for assessing approximations in previous modeling approaches. In vivo experiments in the normal human brain yielded results that were consistent with published data. Copyright © 2013 Elsevier Inc. All rights reserved.

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II.

PubMed

Retegan, Marius; Neese, Frank; Pantazis, Dimitrios A

2013-08-13

The latest crystal structure of photosystem II at 1.9 Å resolution, which resolves the topology of the Mn4CaO5 oxygen evolving complex (OEC) at atomistic detail, enables a better correlation between structural features and spectroscopic properties than ever before. Building on the refined crystallographic model of the OEC and the protein, we present combined quantum mechanical/molecular mechanical (QM/MM) studies of the spectroscopic properties of the natural catalyst embedded in the protein matrix. Focusing on the S2 state of the catalytic cycle, we examine the convergence of not only structural parameters but also of the intracluster magnetic interactions in terms of exchange coupling constants and of experimentally relevant (55)Mn, (17)O, and (14)N hyperfine coupling constants with respect to QM/MM partitioning using five QM regions of increasing size. This enables us to assess the performance of the method and to probe second sphere effects by identifying amino acid residues that principally affect the spectroscopic properties of the OEC. Comparison between QM-only and QM/MM treatments reveals that whereas QM/MM models converge quickly to stable values, the QM cluster models need to incorporate significantly larger parts of the second coordination sphere and surrounding water molecules to achieve convergence for certain properties. This is mainly due to the sensitivity of the QM-only models to fluctuations in the hydrogen bonding network and ligand acidity. Additionally, a hydrogen bond that is typically omitted in QM-only treatments is shown to determine the hyperfine coupling tensor of the unique Mn(III) ion by regulating the rotation plane of the ligated D1-His332 imidazole ring, the only N-donor ligand of the OEC.

Orthogonal interfacial exchange coupling in GaMnAsP/GaMnAs bilayers

NASA Astrophysics Data System (ADS)

Li, Xiang; Bac, Seul-Ki; Dong, Sining; Liu, Xinyu; Lee, Sanghoon; Rouvimov, Sergei; Dobrowolska, Margaret; Furdyna, Jacek K.

2018-05-01

We carried out a systematic study of magnetic ordering and magnetic interlayer coupling in Ga1-xMnxAs1-yPy/Ga1-xMnxAs bilayers using superconducting quantum interference device magnetometry and ferromagnetic resonance. Such bilayers are interesting, because the easy axis of the constituent materials are orthogonal. Our results show that the bilayers are strongly exchange-coupled at the interface, that manifests itself in the form of horizontal exchange-bias-like shifts of the hysteresis loops of the Ga1-xMnxAs layer, as observed in field-cooled magnetic measurements.

Two-Dimensional Jeff=1 /2 Antiferromagnetic Insulator Unraveled from Interlayer Exchange Coupling in Artificial Perovskite Iridate Superlattices

NASA Astrophysics Data System (ADS)

Hao, Lin; Meyers, D.; Frederick, Clayton; Fabbris, Gilberto; Yang, Junyi; Traynor, Nathan; Horak, Lukas; Kriegner, Dominik; Choi, Yongseong; Kim, Jong-Woo; Haskel, Daniel; Ryan, Phil J.; Dean, M. P. M.; Liu, Jian

2017-07-01

We report an experimental investigation of the two-dimensional Jeff=1 /2 antiferromagnetic Mott insulator by varying the interlayer exchange coupling in [(SrIrO3)1 , (SrTiO3)m ] (m =1 , 2 and 3) superlattices. Although all samples exhibited an insulating ground state with long-range magnetic order, temperature-dependent resistivity measurements showed a stronger insulating behavior in the m =2 and m =3 samples than the m =1 sample which displayed a clear kink at the magnetic transition. This difference indicates that the blocking effect of the excessive SrTiO3 layer enhances the effective electron-electron correlation and strengthens the Mott phase. The significant reduction of the Néel temperature from 150 K for m =1 to 40 K for m =2 demonstrates that the long-range order stability in the former is boosted by a substantial interlayer exchange coupling. Resonant x-ray magnetic scattering revealed that the interlayer exchange coupling has a switchable sign, depending on the SrTiO3 layer number m , for maintaining canting-induced weak ferromagnetism. The nearly unaltered transition temperature between the m =2 and the m =3 demonstrated that we have realized a two-dimensional antiferromagnet at finite temperatures with diminishing interlayer exchange coupling.

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

Bimetallic nanoparticles synthesized in microemulsions: A computer simulation study on relationship between kinetics and metal segregation.

PubMed

Tojo, Concha; Buceta, David; López-Quintela, M Arturo

2018-01-15

Computer simulations were carried out to study the origin of the different metal segregation showed by bimetallic nanoparticles synthesized in microemulsions. Our hypothesis is that the kinetics of nanoparticle formation in microemulsions has to be considered on terms of two potentially limiting factors, chemical reaction itself and the rate of reactants exchange between micelles. From the kinetic study it is deduced that chemical reduction in microemulsions is a pseudo first-order process, but not from the beginning. At the initial stage of the synthesis, redistribution of reactants between micelles is controlled by the intermicellar exchange rate, meanwhile the core and middle layers are being built. This exchange control has a different impact depending on the reduction rate of the particular metal in relation to the intermicellar exchange rate. For the case of Au/Pt nanoparticles, the kinetic constant of Au (fast reduction) is strongly dependent on intermicellar exchange rate and reactant concentration. On the contrary, the kinetic constant of Pt (slower reduction) remains constant. Therefore, the fact that the reaction takes place in a microemulsion affects more or less depending on the reduction rate of the metals. As a consequence, the final nanostructure not only depends on difference between the reduction rates of both metals, but also on the reduction rate of each metal in relation to the intermicellar exchange rate. Copyright © 2017 Elsevier Inc. All rights reserved.

The Influence of Different Mouthpieces on Impulse Oscillometry Results.

PubMed

Dionísio, Gustavo Henrique; Dos Santos, Daniele Oliveira; Perossi, Larissa; de Paula, Mayara Holtz; de Souza, Hugo Celso Dutra; Gastaldi, Ada Clarice

2018-05-01

Impulse oscillometry is a method of airway assessment and diagnosis that provides data on lung mechanics. In the literature, studies have used different types of mouthpieces or did not describe the model used for the tests. We sought to compare the 3 most commonly described mouthpieces in terms of test results, comfort, and subject preference. Thirty-nine healthy volunteers were evaluated with spirometry and impulse oscillometry, assessing the resistance at 5 Hz and 20 Hz (R5 and R20, respectively), reactance at 5 Hz (X5), reactance area, and resonant frequency. A filter heat exchanger with a circular mouthpiece (B1), a filter heat exchanger with an oval mouthpiece (B2), and a filter heat exchanger with a circular mouthpiece coupled with a free-flow piece (B3) were compared using an acceptability and tolerance scale, and subjects noted their preference. Statistical analysis showed differences between all the mouthpieces and the predicted values for R5, R20, and X5. The mouthpiece comparison showed differences in R5 between a filter heat exchanger with an oval mouthpiece (B2) and a circular mouthpiece coupled with a free-flow piece (B3) ( P = .007); resonant frequency between a filter heat exchanger with a circular mouthpiece (B1) and a filter heat exchanger with an oval mouthpiece (B2) ( P = .004) and between a filter heat exchanger with a circular mouthpiece (B1) and a circular mouthpiece coupled with a free-flow piece (B3) ( P = .003); and reactance area between a filter heat exchanger with a circular mouthpiece (B1) and a circular mouthpiece coupled with a free-flow piece (B3) ( P = .01). In the subjective evaluation, acceptability and tolerance differences were found in the ease of carrying out the evaluation, and no difference was found with regard to the degree of discomfort. Ten subjects preferred a filter heat exchanger with a circular mouthpiece (B1), 15 preferred a filter heat exchanger with an oval mouthpiece (B2), and 14 preferred a circular mouthpiece coupled with a free-flow piece (B3). A circular mouthpiece coupled with a free-flow piece (B3) appeared to be the most suitable mouthpiece for the impulse oscillometry tests. It assured smaller impedance values for the respiratory system, and subjects expressed the most confidence in using this mouthpiece. Copyright © 2018 by Daedalus Enterprises.

Organic Complexation of Dissolved Copper and Iron from Shipboard Incubations in the Central California Current System: Investigating the Impacts of Light Conditions and Phytoplankton Growth on Iron- and Copper-Binding Ligand Characteristics

NASA Astrophysics Data System (ADS)

Mellett, T.; Parker, C.; Brown, M.; Coale, T.; Duckham, C.; Chappell, D.; Maldonado, M. T.; Bruland, K. W.; Buck, K. N.

2016-02-01

Two shipboard incubation experiments were carried out in July of 2014 to investigate potential sources and sinks of iron- and copper-binding organic ligands in the surface ocean. Seawater for the experiments was collected from the central California Current System (cCCS) and incubated under varying light conditions and in the presence and absence of natural phytoplankton communities. Incubation treatments were sampled over a period of up to 3 days for measurements of total dissolved copper and iron, and for the concentration and conditional stability constants of copper- and iron-binding organic ligands. Dissolved copper and iron were determined by inductively coupled plasma-mass spectrometry (ICP-MS) following preconcentration on a Nobias PA1 resin. Organic ligand characteristics for iron and copper were determined using a method of competitive ligand exchange-absorptive cathodic stripping voltammetry (CLE-ACSV) with the added competing ligand salicylaldoxime. Trends in ligand concentrations and conditional stability constants across the different treatments and over the course of the incubation experiments will be presented.

The fundamental nature of life as a chemical system: the part played by inorganic elements.

PubMed

Williams, Robert J P

2002-02-01

In this article we show why inorganic metal elements from the environment were an essential part of the origin of living aqueous systems of chemicals in flow. Unavoidably such systems have many closely fixed parameters, related to thermodynamic binding constants, for the interaction of the essential exchangeable inorganic metal elements with both inorganic and organic non-metal materials. The binding constants give rise to fixed free metal ion concentration profiles for different metal ions and ligands in the cytoplasm of all cells closely related to the Irving-Williams series. The amounts of bound elements depend on the organic molecules present as well as these free ion concentrations. This system must have predated coding which is probably only essential for reproductive life. Later evolution in changing chemical environments became based on the development of extra cytoplasmic compartments containing quite different energised free (and bound) element contents but in feed-back communication with the central primitive cytoplasm which changed little. Hence species multiplied late in evolution in large part due to the coupling with the altered inorganic environment.

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.

Cardiorespiratory Coupling: Common Rhythms in Cardiac, Sympathetic, and Respiratory Activities

PubMed Central

Dick, Thomas E.; Hsieh, Yee-Hsee; Dhingra, Rishi R.; Baekey, David M.; Galán, Roberto F.; Wehrwein, Erica; Morris, Kendall F.

2014-01-01

Cardiorespiratory coupling is an encompassing term describing more than the well-recognized influences of respiration on heart rate and blood pressure. Our data indicate that cardiorespiratory coupling reflects a reciprocal interaction between autonomic and respiratory control systems, and the cardiovascular system modulates the ventilatory pattern as well. For example, cardioventilatory coupling refers to the influence of heart beats and arterial pulse pressure on respiration and is the tendency for the next inspiration to start at a preferred latency after the last heart beat in expiration. Multiple complementary, well-described mechanisms mediate respiration’s influence on cardiovascular function, whereas mechanisms mediating the cardiovascular system’s influence on respiration may only be through the baroreceptors but are just being identified. Our review will describe a differential effect of conditioning rats with either chronic intermittent or sustained hypoxia on sympathetic nerve activity but also on ventilatory pattern variability. Both intermittent and sustained hypoxia increase sympathetic nerve activity after 2 weeks but affect sympatho-respiratory coupling differentially. Intermittent hypoxia enhances sympatho-respiratory coupling, which is associated with low variability in the ventilatory pattern. In contrast, after constant hypobaric hypoxia, 1-to-1 coupling between bursts of sympathetic and phrenic nerve activity is replaced by 2-to-3 coupling. This change in coupling pattern is associated with increased variability of the ventilatory pattern. After baro-denervating hypobaric hypoxic-conditioned rats, splanchnic sympathetic nerve activity becomes tonic (distinct bursts are absent) with decreases during phrenic nerve bursts and ventilatory pattern becomes regular. Thus, conditioning rats to either intermittent or sustained hypoxia accentuates the reciprocal nature of cardiorespiratory coupling. Finally, identifying a compelling physiologic purpose for cardiorespiratory coupling is the biggest barrier for recognizing its significance. Cardiorespiratory coupling has only a small effect on the efficiency of gas exchange; rather, we propose that cardiorespiratory control system may act as weakly coupled oscillator to maintain rhythms within a bounded variability. PMID:24746049

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.

Magnetism of metallacrown single-molecule magnets: From a simplest model to realistic systems

NASA Astrophysics Data System (ADS)

Pavlyukh, Y.; Rentschler, E.; Elmers, H. J.; Hübner, W.; Lefkidis, G.

2018-06-01

Electronic and magnetic properties of molecular nanomagnets are determined by competing energy scales due to the crystal field splitting, the exchange interactions between transition metal atoms, and relativistic effects. We present a comprehensive theory embracing all these phenomena based on first-principles calculations. In order to achieve this goal, we start from the FeNi4 cluster as a paradigm. The system can be accurately described on the ab initio level yielding all expected electronic states in a range of multiplicities from 1 to 9, with a ferromagnetic ground state. By adding the spin-orbit coupling between them we obtain the zero-field splitting. This allows to introduce a spin Hamiltonian of a giant spin model, which operates on a smaller energy scale. We compare the computed parameters of this Hamiltonian with the experimental and theoretical magnetic anisotropy energies of the monolayer Ni/Cu(001). In line with them, we find that the anisotropy almost entirely originates from the second-order spin-orbit coupling, the spin-spin coupling constitutes only a small fraction. Finally, we include the ligand atoms in our consideration. This component has a decisive role for the stabilization of molecules in experimental synthesis and characterization, and also substantially complicates the theory by bringing the superexchange mechanisms into play. Since they are higher-order effects involving two hopping matrix elements, not every theory can describe them. Our generalization of the corresponding perturbation theory substantiates the use of complete active space methods for the description of superexchange. At the same time, our numerical results for the {CuFe4} system demonstrate that the Goodenough-Kanamori rules, which are often used to determine the sign of these exchange interactions, cannot deliver quantitative predictions due to the interplay of other mechanisms, e. g., involving multicenter Coulomb integrals. We conclude by comparing ab initio values of the exchange interaction constants for the {CuCu4} and {CuFe4} metallacrown magnetic molecules with experimental values determined by fitting of the magnetic susceptibility curves χMT (T ) , and attribute the remaining discrepancy between them to the role of virtual electron excitations into and out of the active space (dynamical correlations).

Enhanced bimolecular exchange reaction through programmed coordination of a five-coordinate oxovanadium complex for efficient redox mediation in dye-sensitized solar cells.

PubMed

Oyaizu, Kenichi; Hayo, Noriko; Sasada, Yoshito; Kato, Fumiaki; Nishide, Hiroyuki

2013-12-07

Electrochemical reversibility and fast bimolecular exchange reaction found for VO(salen) gave rise to a highly efficient redox mediation to enhance the photocurrent of a dye-sensitized solar cell, leading to an excellent photovoltaic performance with a conversion efficiency of 5.4%. A heterogeneous electron-transfer rate constant at an electrode (k0) and a second-order rate constant for an electron self-exchange reaction (k(ex)) were proposed as key parameters that dominate the charge transport property, which afforded a novel design concept for the mediators based on their kinetic aspects.

Electronic structure and exchange interactions in diluted semimagnetic semiconductors (Zn,Co)Se and (Zn,Mn)Se

NASA Astrophysics Data System (ADS)

Mašek, J.

1991-05-01

A comparative study of the electronic structure of (Zn,Co)Se and (Zn,Mn)Se is done by using a tight-binding version of the coherent potential approximation. The densities of states, relevant for a photoemission experiment, are calculated for a magnetically disordered phase. The exchange constant Jpd is obtained from the splitting of the valence band top in the ferromagnetic phase of the mixed crystal; Jdd is estimated from the energy of a spin reversal. We explain the large exchange constant in the Co-based systems as a result of efficient hybridization of the d-states with the valence band.

Temperature dependence of the effective interdimer exchange interaction in a weakly coupled antiferromagnetic dimer copper compound

NASA Astrophysics Data System (ADS)

Calvo, Rafael; Santana, Vinicius T.; Nascimento, Otaciro R.

2017-08-01

We report a variation with temperature T of the effective interdimeric interaction Jeff' in the antiferromagnetic (AFM) copper dimeric organic compound Cu2[TzTs] 4 (N -thiazol-2-yl-toluenesulfonamidate CuII). This T dependence was obtained from measurements of the effects in the electron paramagnetic resonance (EPR) spectra of the proposed quantum phase transition associated with the exchange-narrowing processes. Cu2[TzTs] 4 contains exchange-coupled pairs of CuII spins SA and SB (S =1 /2 ), with intradimeric AFM exchange coupling J0=(-115 ±1 ) cm-1 (Hex=-J0SA.SB ). The variation of the EPR linewidth of single crystals with field orientation around a "magic angle" where the transitions intersect and the integrated signal intensity of the so-called U peak of the powder spectrum were measured as a function of T . Modeling these data using arguments of exchange narrowing in the adiabatic regime considering the angular variation of the single-crystal spectra and a geometric description, we find that the effective interdimeric coupling | Jeff'| associated with the exchange frequency ωex is negligible for T ≪| J0/kB| when the units are uncoupled and | Jeff'|=(0.080 ±0.005 ) cm-1 (| Jeff'/J0|=7.0 × 10-4 ) at 298 K. Within this T interval, two ranges of | Jeff'| with linear temperature variation but different slopes, with a kink at ˜80 K, are observed and discussed. This T dependence arises from the growing population of the triplet state, and its relevance to the properties of various arrays of dimeric units is discussed. Our experimental procedures and results are compared with those of previous works in ion radical salts and dimeric metal compounds. The relation between the effective coupling | Jeff'| and the real interdimeric exchange coupling | J'| related to the chemical paths connecting neighbor units is discussed.

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

NASA Astrophysics Data System (ADS)

Kubas, Adam; Hoffmann, Felix; Heck, Alexander; Oberhofer, Harald; Elstner, Marcus; Blumberger, Jochen

2014-03-01

We introduce a database (HAB11) of electronic coupling matrix elements (Hab) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute Hab values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA.

Transition from an optical precursor in coupled-resonator-induced transparency to coherent energy exchange in Autler-Townes splitting

NASA Astrophysics Data System (ADS)

Oishi, Tohru; Suzuki, Ryuta; Talukder, Aminul I.; Tomita, Makoto

2013-08-01

We investigated the transient responses of coupled optical resonators, after they were injected with square modulated temporal pulses. A sharp spike, attributed to the optical precursor in coupled-resonator-induced transparency, appeared when the coupling between the resonators was weak. As the coupling strength increased, the resonance spectrum developed clearly separated double dips of Autler-Townes splitting, and the precursor spike transformed into an oscillatory structure. These temporal oscillations were attributed to the coherent energy exchange between two resonators. Theoretical calculations were in good agreement with the experimental observations.

Ultra-high temperature stability Joule-Thomson cooler with capability to accomodate pressure variations

NASA Technical Reports Server (NTRS)

Bard, Steven (Inventor); Wu, Jiunn-Jeng (Inventor); Trimble, Curtis A. (Inventor)

1992-01-01

A Joule-Thomson cryogenic refrigeration system capable of achieving high temperature stabilities in the presence of varying temperature, atmospheric pressure, and heat load is provided. The Joule-Thomson cryogenic refrigeration system includes a demand flow Joule-Thomson expansion valve disposed in a cryostat of the refrigeration system. The expansion valve has an adjustable orifice that controls the flow of compressed gas therethrough and induces cooling and partial liquefaction of the gas. A recuperative heat exchanger is disposed in the cryostat and coupled to the expansion valve. A thermostatically self-regulating mechanism is disposed in the cryostat and coupled to the J-T expansion valve. The thermostatically self-regulating mechanism automatically adjusts the cross sectional area of the adjustable valve orifice in response to environmental temperature changes and changes in power dissipated at a cold head. A temperature sensing and adjusting mechanism is coupled to a cold head for adjusting the temperature of the cold head in response to the change in heat flow in the cold head. The temperature sensing and adjusting mechanism comprises a temperature sensitive diode, a wound wire heater, and an electrical feedback control circuit coupling the diode to the heater. An absolute pressure relief valve is interposed between the output of the cryostat and an exhaust port for maintaining a constant exhaust temperature in the refrigerating system, independent of the changes in atmospheric pressure.

Ultra-high temperature stability Joule-Thomson cooler with capability to accomodate pressure variations

NASA Astrophysics Data System (ADS)

Bard, Steven; Wu, Jiunn-Jeng; Trimble, Curtis A.

1992-06-01

A Joule-Thomson cryogenic refrigeration system capable of achieving high temperature stabilities in the presence of varying temperature, atmospheric pressure, and heat load is provided. The Joule-Thomson cryogenic refrigeration system includes a demand flow Joule-Thomson expansion valve disposed in a cryostat of the refrigeration system. The expansion valve has an adjustable orifice that controls the flow of compressed gas therethrough and induces cooling and partial liquefaction of the gas. A recuperative heat exchanger is disposed in the cryostat and coupled to the expansion valve. A thermostatically self-regulating mechanism is disposed in the cryostat and coupled to the J-T expansion valve. The thermostatically self-regulating mechanism automatically adjusts the cross sectional area of the adjustable valve orifice in response to environmental temperature changes and changes in power dissipated at a cold head. A temperature sensing and adjusting mechanism is coupled to a cold head for adjusting the temperature of the cold head in response to the change in heat flow in the cold head. The temperature sensing and adjusting mechanism comprises a temperature sensitive diode, a wound wire heater, and an electrical feedback control circuit coupling the diode to the heater. An absolute pressure relief valve is interposed between the output of the cryostat and an exhaust port for maintaining a constant exhaust temperature in the refrigerating system, independent of the changes in atmospheric pressure.

Tilt engineering of exchange coupling at G-type SrMnO3/(La,Sr)MnO3 interfaces

NASA Astrophysics Data System (ADS)

Li, F.; Song, C.; Wang, Y. Y.; Cui, B.; Mao, H. J.; Peng, J. J.; Li, S. N.; Wang, G. Y.; Pan, F.

2015-11-01

With the recent realization of hybrid improper ferroelectricity and room-temperature multiferroic by tilt engineering, “functional” octahedral tilting has become a novel concept in multifunctional perovskite oxides, showing great potential for property manipulation and device design. However, the control of magnetism by octahedral tilting has remained a challenging issue. Here a qualitative and quantitative tilt engineering of exchange coupling, one of the magnetic properties, is demonstrated at compensated G-type antiferromagnetic/ferromagnetic (SrMnO3/La2/3Sr1/3MnO3) interfaces. According to interfacial Hamiltonian, exchange bias (EB) in this system originates from an in-plane antiphase rotation (a-) in G-type antiferromagnetic layer. Based on first-principles calculation, tilt patterns in SrMnO3 are artificially designed in experiment with different epitaxial strain and a much stronger EB is attained in the tensile heterostructure than the compressive counterpart. By controlling the magnitude of octahedral tilting, the manipulation of exchange coupling is even performed in a quantitative manner, as expected in the theoretical estimation. This work realized the combination of tilt engineering and exchange coupling, which might be significant for the development of multifunctional materials and antiferromagnetic spintronics.

Perspectives of voltage control for magnetic exchange bias in multiferroic heterostructures

NASA Astrophysics Data System (ADS)

Yang, Q.; Zhou, Z.; Sun, N. X.; Liu, M.

2017-04-01

Exchange bias, as an internal magnetic bias induced by a ferromagnetic-antiferromagnetic exchange coupling, is extremely important in many magnetic applications such as memories, sensors and other devices. Voltage control of exchange bias in multiferroics provides an energy-efficient way to achieve a rapidly 180° deterministic switching of magnetization, which has been considered as a key challenge in realizing next generation of fast, compact and ultra-low power magnetoelectric memories and sensors. Additionally, exchange bias can enhance dynamic magnetoelectric coupling strength in an external-field-free manner. In this paper, we provide a perspective on voltage control of exchange bias in different multiferroic heterostructures. Brief mechanization and related experiments are discussed as well as future trend and challenges that can be overcome by electrically tuning of exchange bias in state-of-the-art magnetoelectric devices.

Two-Dimensional J eff = 1 / 2 Antiferromagnetic Insulator Unraveled from Interlayer Exchange Coupling in Artificial Perovskite Iridate Superlattices

DOE PAGES

Hao, Lin; Meyers, D.; Frederick, Clayton; ...

2017-07-14

We report an experimental investigation of the two-dimensional J eff=1/2 antiferromagnetic Mott insulator by varying the interlayer exchange coupling in [(SrIrO 3) 1, (SrTiO 3) m] (m=1, 2 and 3) superlattices. Although all samples exhibited an insulating ground state with long-range magnetic order, temperature-dependent resistivity measurements showed a stronger insulating behavior in the m = 2 and m = 3 samples than the m = 1 sample which displayed a clear kink at the magnetic transition. This difference indicates that the blocking effect of the excessive SrTiO 3 layer enhances the effective electron-electron correlation and strengthens the Mott phase. Themore » significant reduction of the Néel temperature from 150 K for m = 1 to 40 K for m = 2 demonstrates that the long-range order stability in the former is boosted by a substantial interlayer exchange coupling. Resonant x-ray magnetic scattering revealed that the interlayer exchange coupling has a switchable sign, depending on the SrTiO 3 layer number m, for maintaining canting-induced weak ferromagnetism. In conclusion, the nearly unaltered transition temperature between the m = 2 and the m = 3 demonstrated that we have realized a two-dimensional antiferromagnet at finite temperatures with diminishing interlayer exchange coupling.« less

Two-Dimensional J eff = 1 / 2 Antiferromagnetic Insulator Unraveled from Interlayer Exchange Coupling in Artificial Perovskite Iridate Superlattices

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

Hao, Lin; Meyers, D.; Frederick, Clayton

We report an experimental investigation of the two-dimensional J eff=1/2 antiferromagnetic Mott insulator by varying the interlayer exchange coupling in [(SrIrO 3) 1, (SrTiO 3) m] (m=1, 2 and 3) superlattices. Although all samples exhibited an insulating ground state with long-range magnetic order, temperature-dependent resistivity measurements showed a stronger insulating behavior in the m = 2 and m = 3 samples than the m = 1 sample which displayed a clear kink at the magnetic transition. This difference indicates that the blocking effect of the excessive SrTiO 3 layer enhances the effective electron-electron correlation and strengthens the Mott phase. Themore » significant reduction of the Néel temperature from 150 K for m = 1 to 40 K for m = 2 demonstrates that the long-range order stability in the former is boosted by a substantial interlayer exchange coupling. Resonant x-ray magnetic scattering revealed that the interlayer exchange coupling has a switchable sign, depending on the SrTiO 3 layer number m, for maintaining canting-induced weak ferromagnetism. In conclusion, the nearly unaltered transition temperature between the m = 2 and the m = 3 demonstrated that we have realized a two-dimensional antiferromagnet at finite temperatures with diminishing interlayer exchange coupling.« less

Magnetic self-assembly for the synthesis of magnetically exchange coupled MnBi/Fe–Co composites

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

Xu, Xia; Hong, Yang-Ki, E-mail: ykhong@eng.ua.edu; Park, Jihoon

2015-11-15

Exchange coupled hard/soft MnBi/Fe–Co core/shell structured composites were synthesized using a magnetic self-assembly process. MnBi particles were prepared by arc-melting, and Fe–Co nanoparticles were synthesized by an oleic acid assisted chemical reduction method. Grinding a mixture of micron-sized MnBi and Fe–Co nanoparticles in hexane resulted in MnBi/Fe–Co core/shell structured composites. The MnBi/Fe–Co (95/5 wt%) composites showed smooth magnetic hysteresis loops, enhanced remanent magnetization, and positive values in the ΔM curve, indicating exchange coupling between MnBi and Fe–Co particles. - Graphical abstract: Both MnBi and Fe–Co particles were dispersed in hexane for grinding. Because of the oleic acid used during themore » Fe–Co nanoparticle synthesis, they could be well dispersed in hexane. During the grinding, the size of MnBi particles was decreased, hexane was evaporated, and the Fe–Co nanoparticles were concentrated in the solvent and magnetically attracted by MnBi particles, forming a core/shell structure. - Highlights: • Exchange coupled MnBi/Fe–Co composites are synthesized through magnetic selfassembly. • Magnetic exchange coupling is demonstrated by smooth magnetic hysteresis loops, enhanced remanent magnetization, and dominant positive peak in the ΔM curve. • The experimental results in magnetic properties are close to the theoretical calculation results.« less

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

Santhanagopalan, Shriram; White, Ralph E.

Rotating ring disc electrode (RRDE) experiments are a classic tool for investigating kinetics of electrochemical reactions. Several standardized methods exist for extracting transport parameters and reaction rate constants using RRDE measurements. Here in this work, we compare some approximate solutions to the convective diffusion used popularly in the literature to a rigorous numerical solution of the Nernst-Planck equations coupled to the three dimensional flow problem. In light of these computational advancements, we explore design aspects of the RRDE that will help improve sensitivity of our parameter estimation procedure to experimental data. We use the oxygen reduction in acidic media involvingmore » three charge transfer reactions and a chemical reaction as an example, and identify ways to isolate reaction currents for the individual processes in order to accurately estimate the exchange current densities.« less

Octacyanoniobate(IV)-based molecular magnets revealing 3D long-range order

NASA Astrophysics Data System (ADS)

Pełka, R.; Pinkowicz, D.; Drath, O.; Bałanda, M.; Rams, M.; Majcher, A.; Nitek, W.; Sieklucka, B.

2011-07-01

Isostructural series of chemical formula {[MII(pirazol)4]2[NbIV(CN)8]· 4H2O}n (MII = Mn (1), Fe (2), Co (3), Ni (4)) has been obtained by the self-assembly technique. Its unique crystallographic structure consists in the formation of a 3D extended network of magnetic centers braced by geometrically identical cyanido bridges. Magnetic measurements reveal the transitions to the 3D order at temperatures 23.7, 8.3, 5.9, 13.4 K for 1, 2, 3, and 4, respectively. The character of order is demonstrated to be ferrimagnetic for 1 and 2 and ferromagnetic for 3 and 4. The mean-field approach is used to determine the corresponding exchange coupling constants. The observed interactions are discussed within the magnetic orbital model.

Electron-electron interaction and spin-orbit coupling in InAs/AlSb heterostructures with a two-dimensional electron gas

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

Gavrilenko, V. I.; Krishtopenko, S. S., E-mail: ds_a-teens@mail.ru; Goiran, M.

2011-01-15

The effect of electron-electron interaction on the spectrum of two-dimensional electron states in InAs/AlSb (001) heterostructures with a GaSb cap layer with one filled size-quantization subband. The energy spectrum of two-dimensional electrons is calculated in the Hartree and Hartree-Fock approximations. It is shown that the exchange interaction decreasing the electron energy in subbands increases the energy gap between subbands and the spin-orbit splitting of the spectrum in the entire region of electron concentrations, at which only the lower size-quantization band is filled. The nonlinear dependence of the Rashba splitting constant at the Fermi wave vector on the concentration of two-dimensionalmore » electrons is demonstrated.« less

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.

Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals

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

Kroonblawd, Matthew P.; Sewell, Thomas D., E-mail: sewellt@missouri.edu; Maillet, Jean-Bernard, E-mail: jean-bernard.maillet@cea.fr

2016-02-14

In this report, we characterize the kinetics and dynamics of energy exchange between intramolecular and intermolecular degrees of freedom (DoF) in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). All-atom molecular dynamics (MD) simulations are used to obtain predictions for relaxation from certain limiting initial distributions of energy between the intra- and intermolecular DoF. The results are used to parameterize a coarse-grained Dissipative Particle Dynamics at constant Energy (DPDE) model for TATB. Each TATB molecule in the DPDE model is represented as an all-atom, rigid-molecule mesoparticle, with explicit external (molecular translational and rotational) DoF and coarse-grained implicit internal (vibrational) DoF. In addition to conserving linearmore » and angular momentum, the DPDE equations of motion conserve the total system energy provided that particles can exchange energy between their external and internal DoF. The internal temperature of a TATB molecule is calculated using an internal equation of state, which we develop here, and the temperatures of the external and internal DoF are coupled using a fluctuation-dissipation relation. The DPDE force expression requires specification of the input parameter σ that determines the rate at which energy is exchanged between external and internal DoF. We adjusted σ based on the predictions for relaxation processes obtained from MD simulations. The parameterized DPDE model was employed in large-scale simulations of shock compression of TATB. We show that the rate of energy exchange governed by σ can significantly influence the transient behavior of the system behind the shock.« less

First-principles calculations of the magnetic properties of (Cd,Mn)Te nanocrystals

NASA Astrophysics Data System (ADS)

Echeverría-Arrondo, C.; Pérez-Conde, J.; Ayuela, A.

2009-04-01

We investigate the electronic and magnetic properties of Mn-doped CdTe nanocrystals (NCs) with ˜2nm in diameter which can be experimentally synthesized with Mn atoms inside. Using the density-functional theory, we consider two doping cases: NCs containing one or two Mn impurities. Although the Mnd peaks carry five up electrons in the dot, the local magnetic moment on the Mn site is 4.65μB . It is smaller than 5μB because of the sp-d hybridization between the localized 3d electrons of the Mn atoms and the s - and p -type valence states of the host compound. The sp-d hybridization induces small magnetic moments on the Mn-nearest-neighbor Te sites, antiparallel to the Mn moment affecting the p -type valence states of the undoped dot, as usual for a kinetic-mediated exchange magnetic coupling. Furthermore, we calculate the parameters standing for the sp-d exchange interactions. Conduction N0α and valence N0β are close to the experimental bulk values when the Mn impurities occupy bulklike NCs’ central positions, and they tend to zero close to the surface. This behavior is further explained by an analysis of valence-band-edge states showing that symmetry breaking splits the states and in consequence reduces the exchange. For two Mn atoms in several positions, the valence edge states show a further departure from an interpretation based in a perturbative treatment. We also calculate the d-d exchange interactions |Jdd| between Mn spins. The largest |Jdd| value is also for Mn atoms on bulklike central sites; in comparison with the experimental d-d exchange constant in bulk Cd0.95Mn0.05Te , it is four times smaller.

Local Conformational Stability of HIV-1 gp120 in Unliganded and CD4-Bound States as Defined by Amide Hydrogen/Deuterium Exchange▿ †

PubMed Central

Kong, Leopold; Huang, Chih-chin; Coales, Stephen J.; Molnar, Kathleen S.; Skinner, Jeff; Hamuro, Yoshitomo; Kwong, Peter D.

2010-01-01

The binding reaction of the HIV-1 gp120 envelope glycoprotein to the CD4 receptor involves exceptional changes in enthalpy and entropy. Crystal structures of gp120 in unliganded and various ligand-bound states, meanwhile, reveal an inner domain able to fold into diverse conformations, a structurally invariant outer domain, and, in the CD4-bound state, a bridging sheet minidomain. These studies, however, provide only hints as to the flexibility of each state. Here we use amide hydrogen/deuterium exchange coupled to mass spectrometry to provide quantifications of local conformational stability for HIV-1 gp120 in unliganded and CD4-bound states. On average, unliganded core gp120 displayed >10,000-fold slower exchange of backbone-amide hydrogens than a theoretically unstructured protein of the same composition, with binding by CD4 reducing the rate of gp120 amide exchange a further 10-fold. For the structurally constant CD4, alterations in exchange correlated well with alterations in binding surface (P value = 0.0004). For the structurally variable gp120, however, reductions in flexibility extended outside the binding surface, and regions of expected high structural diversity (inner domain/bridging sheet) displayed roughly 20-fold more rapid exchange in the unliganded state than regions of low diversity (outer domain). Thus, despite an extraordinary reduction in entropy, neither unliganded gp120 nor free CD4 was substantially unstructured, suggesting that most of the diverse conformations that make up the gp120 unliganded state are reasonably ordered. The results provide a framework for understanding how local conformational stability influences entropic change, conformational diversity, and structural rearrangements in the gp120-CD4 binding reaction. PMID:20660185

Hydrogen and methanol exchange processes for (TMP)Rh-OCH3(CH3OH) in binary solutions of methanol and benzene.

PubMed

Sarkar, Sounak; Li, Shan; Wayland, Bradford B

2011-04-18

Tetramesityl porphinato rhodium(III) methoxide ((TMP)Rh-OCH(3)) binds with methanol in benzene to form a 1:1 methanol complex ((TMP)Rh-OCH(3)(CH(3)OH)) (1). Dynamic processes are observed to occur for the rhodium(III) methoxide methanol complex (1) that involve both hydrogen and methanol exchange. Hydrogen exchange between coordinated methanol and methoxide through methanol in solution results in an interchange of the environments for the non-equivalent porphyrin faces that contain methoxide and methanol ligands. Interchange of the environments of the coordinated methanol and methoxide sites in 1 produces interchange of the inequivalent mesityl o-CH(3) groups, but methanol ligand exchange occurs on one face of the porphyrin and the mesityl o-CH(3) groups remain inequivalent. Rate constants for dynamic processes are evaluated by full line shape analysis for the (1)H NMR of the mesityl o-CH(3) and high field methyl resonances of coordinated methanol and methoxide groups in 1. The rate constant for interchange of the inequivalent porphyrin faces is associated with hydrogen exchange between 1 and methanol in solution and is observed to increase regularly with the increase in the mole fraction of methanol. The rate constant for methanol ligand exchange between 1 and the solution varies with the solution composition and fluctuates in a manner that parallels the change in the activation energy for methanol diffusion which is a consequence of solution non-ideality from hydrogen bonded clusters.

Theory of Intrinsic Spin Torque Due to Interface Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Kalitsov, Alan; Chshiev, Mairbek; Butler, William; Mryasov, Oleg

2014-03-01

The effect of intrinsic spin torque due to spin-orbit coupling (SOC) at the interface between thin ferromagnetic film and non-magnetic metal has attracted significant fundamental and applied research interest. We report quantum theory of SOC driven spin torque (SOT) within the Rashba model of SOC and two-band tight binding (TB) Hamiltonian including s-d exchange interactions (J). We employ the non-equilibrium Green Function formalism and find that SOT to the first order in SOC has symmetry consistent with the earlier quasi-classical diffusive theory. An obvious benefit of the proposed approach is the expression for the SOT given in terms of TB parameters which enables a physically transparent analysis of the dependencies of SOT on material specific parameters such as Rashba SOC constant, hopping integral, Fermi level and J. On the basis of analytical and numerical results we discuss trends in strength of SOT and its correlation with the Spin Hall conductivity. This work was supported in part by C-SPIN, STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

Systematization, condensed description, and prediction of sets of anion exchange extraction constants on the basis of their statistical treatment by computer

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

Mezhov, E.A.; Reimarov, G.A.; Rubisov, V.N.

1987-05-01

On the basis of a statistical treatment of the entire set of published data on anion exchange extraction constants, the authors have refined and expanded the scale of the hydration parameters for the anions ..delta..G/sub hydr/ (the effective free energies of hydration for the anions). The authors have estimated the parameters ..delta..G for 93 anions and the coefficients % for 94 series of extraction systems, which are distinguished within each series only by the nature of the exchanging anions. The series are distinguished from one another by the nature of the cation extraction agent and the diluent.

Experimental studies of alunite: II. Rates of alunite-water alkali and isotope exchange

USGS Publications Warehouse

Stoffregen, R.E.; Rye, R.O.; Wasserman, M.D.

1994-01-01

Rates of alkali exchange between alunite and water have been measured in hydrothermal experiments of 1 hour to 259 days duration at 150 to 400??C. Examination of run products by scanning electron microscope indicates that the reaction takes place by dissolution-reprecipitation. This exchange is modeled with an empirical rate equation which assumes a linear decrease in mineral surface area with percent exchange (f) and a linear dependence of the rate on the square root of the affinity for the alkali exchange reaction. This equation provides a good fit of the experimental data for f = 17% to 90% and yields log rate constants which range from -6.25 moles alkali m-2s-1 at 400??C to - 11.7 moles alkali m-2s-1 at 200??C. The variation in these rates with temperature is given by the equation log k* = -8.17(1000/T(K)) + 5.54 (r2 = 0.987) which yields an activation energy of 37.4 ?? 1.5 kcal/mol. For comparison, data from O'Neil and Taylor (1967) and Merigoux (1968) modeled with a pseudo-second-order rate expression give an activation energy of 36.1 ?? 2.9 kcal/mol for alkali-feldspar water Na-K exchange. In the absence of coupled alkali exchange, oxygen isotope exchange between alunite and water also occurs by dissolution-reprecipitation but rates are one to three orders of magnitude lower than those for alkali exchange. In fine-grained alunites, significant D-H exchange occurs by hydrogen diffusion at temperatures as low as 100??C. Computed hydrogen diffusion coefficients range from -15.7 to -17.3 cm2s-1 and suggest that the activation energy for hydrogen diffusion may be as low as 6 kcal/mol. These experiments indicate that rates of alkali exchange in the relatively coarse-grained alunites typical of hydrothermal ore deposits are insignificant, and support the reliability of K-Ar age data from such samples. However, the fine-grained alunites typical of low temperature settings may be susceptible to limited alkali exchange at surficial conditions which could cause alteration of their radiometric ages. Furthermore, the rapid rate of hydrogen diffusion observed at 100-150??C suggests that fine-grained alunites are susceptible to rapid D-H re-equilibration even at surficial conditions. ?? 1994.

Stock market context of the Lévy walks with varying velocity

NASA Astrophysics Data System (ADS)

Kutner, Ryszard

2002-11-01

We developed the most general Lévy walks with varying velocity, shorter called the Weierstrass walks (WW) model, by which one can describe both stationary and non-stationary stochastic time series. We considered a non-Brownian random walk where the walker moves, in general, with a velocity that assumes a different constant value between the successive turning points, i.e., the velocity is a piecewise constant function. This model is a kind of Lévy walks where we assume a hierarchical, self-similar in a stochastic sense, spatio-temporal representation of the main quantities such as waiting-time distribution and sojourn probability density (which are principal quantities in the continuous-time random walk formalism). The WW model makes possible to analyze both the structure of the Hurst exponent and the power-law behavior of kurtosis. This structure results from the hierarchical, spatio-temporal coupling between the walker displacement and the corresponding time of the walks. The analysis uses both the fractional diffusion and the super Burnett coefficients. We constructed the diffusion phase diagram which distinguishes regions occupied by classes of different universality. We study only such classes which are characteristic for stationary situations. We thus have a model ready for describing the data presented, e.g., in the form of moving averages; the operation is often used for stochastic time series, especially financial ones. The model was inspired by properties of financial time series and tested for empirical data extracted from the Warsaw stock exchange since it offers an opportunity to study in an unbiased way several features of stock exchange in its early stage.

40 CFR 90.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CFV sample probes and/or a heat exchanger or electronic flow compensation. Figure... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

40 CFR 90.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CFV sample probes and/or a heat exchanger or electronic flow compensation. Figure... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

40 CFR 90.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CFV sample probes and/or a heat exchanger or electronic flow compensation. Figure... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

Development and analytical characterization of a Grimm-type glow discharge ion source operated with high gas flow rates and coupled to a mass spectrometer with high mass resolution1

NASA Astrophysics Data System (ADS)

Beyer, Claus; Feldmann, Ingo; Gilmour, Dave; Hoffmann, Volker; Jakubowski, Norbert

2002-10-01

A Grimm-type glow discharge ion source has been developed and was coupled to a commercial inductively coupled plasma mass spectrometer (ICP-MS) with high mass resolution (Axiom, ThermoElemental, Winsford, UK) by exchanging the front plate of the ICP-MS interface system only. In addition to high discharge powers of up to 70 W, which are typical for a Grimm-type design, this source could be operated with relative high gas flow rates of up to 240 ml min -1. In combination with a high discharge voltage the signal intensities are reaching a constant level within the first 20 s after the discharge has started. An analytical characterization of this source is given utilizing a calibration using the steel standard reference material NIST 1261A-1265A. The sensitivity for the investigated elements measured with a resolution of 4000 is in the range of 500-6000 cps μg -1 g -1, and a relative standard deviation (R.S.D.) of the measured isotope relative to Fe of less than 8% for the major and minor components of the sample has been achieved. Limits of detection at ng g -1 levels could be obtained.

Calculating constants of the rates of the reactions of excitation, ionization, and atomic exchange: A model of a shock oscillator with a change of the Hamiltonian of the system

NASA Astrophysics Data System (ADS)

Tsyganov, D. L.

2017-11-01

A new model for calculating the rates of reactions of excitation, ionization, and atomic exchange is proposed. Diatomic molecule AB is an unstructured particle M upon the exchange of elastic-vibrational (VT) energy, i.e., a model of a shock forceful oscillator with a change in Hamiltonian (SFOH). The SFOH model is based on the quantum theory of strong perturbations. The SFOH model allows generalization in simulating the rates of the reactions of excitation, ionization, and atomic exchange in the vibrational-vibrational (VV) energy exchange of diatomic molecules, and the exchange of VV- and VT-energy of polyatomic molecules. The rate constants of the excitation of metastables A 3Σ u +, B 3Π g , W 3Δ u , B'3Σ u -, a'3Σ u -, and the ionization of a nitrogen molecules from ground state X2Σ g + upon a collision with a heavy structureless particle (a nitrogen molecule), are found as examples.

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.

Using Wavelets and Information Theory to Characterize the Direction, Strength, and Time Scale of Interaction between Environmental Drivers and Greenhouse Gas Exchange in Managed Wetlands of Northern California

NASA Astrophysics Data System (ADS)

Sturtevant, C. S.; Ruddell, B. L.; Knox, S. H.; Verfaillie, J. G.; Matthes, J. H.; Oikawa, P. Y.; Baldocchi, D. D.

2014-12-01

Restoring agricultural areas to wetlands in the Sacramento-San Joaquin River Delta of California can help reverse subsidence and reduce greenhouse gas (GHG) emissions. Predicting outcomes and developing best practices of wetland management therefore requires a robust understanding of the sensitivity of GHG exchange in these ecosystems to factors such as management and meteorology. However, wetlands can exhibit complex, overlapping, and asynchronous couplings between site characteristics, environmental drivers and GHG exchange. In this research we demonstrate the use of wavelets and information theory (process networks) as sophisticated tools to disentangle and characterize ecosystem couplings to CO2 and CH4 exchange (measured by eddy covariance) in two restored Delta wetlands. Using wavelets we isolated processes acting at different time scales, then used process networks to determine the direction, strength, and lag properties of ecosystem couplings. We found that despite differences in age, architecture and management, CO2 exchange at both wetlands was most sensitive to similar meteorological factors such as radiation and temperature up to a time scale of several days. At the monthly timescale, however, the effect of a more variable water table management in one wetland became dominant, revealing a reduction in net CO2 uptake during long term water table drawdowns. The analysis of CH4 exchange in this wetland revealed a more sensitive and complex coupling with water table. CH4 exchange was sensitive to relatively small, multi-day shifts in water table and displayed a lagged response to larger, longer shifts. With these methods we were able to disentangle the effects of management from meteorology and better understand the sensitivities of GHG exchange. Our results provide important insights for modeling efforts and management practices.

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.

Bidirectional private key exchange using delay-coupled semiconductor lasers.

PubMed

Porte, Xavier; Soriano, Miguel C; Brunner, Daniel; Fischer, Ingo

2016-06-15

We experimentally demonstrate a key exchange cryptosystem based on the phenomenon of identical chaos synchronization. In our protocol, the private key is symmetrically generated by the two communicating partners. It is built up from the synchronized bits occurring between two current-modulated bidirectionally coupled semiconductor lasers with additional self-feedback. We analyze the security of the exchanged key and discuss the amplification of its privacy. We demonstrate private key generation rates up to 11  Mbit/s over a public channel.

Evaluation and comparison of diffusion MR methods for measuring apparent transcytolemmal water exchange rate constant

NASA Astrophysics Data System (ADS)

Tian, Xin; Li, Hua; Jiang, Xiaoyu; Xie, Jingping; Gore, John C.; Xu, Junzhong

2017-02-01

Two diffusion-based approaches, CG (constant gradient) and FEXI (filtered exchange imaging) methods, have been previously proposed for measuring transcytolemmal water exchange rate constant kin, but their accuracy and feasibility have not been comprehensively evaluated and compared. In this work, both computer simulations and cell experiments in vitro were performed to evaluate these two methods. Simulations were done with different cell diameters (5, 10, 20 μm), a broad range of kin values (0.02-30 s-1) and different SNR's, and simulated kin's were directly compared with the ground truth values. Human leukemia K562 cells were cultured and treated with saponin to selectively change cell transmembrane permeability. The agreement between measured kin's of both methods was also evaluated. The results suggest that, without noise, the CG method provides reasonably accurate estimation of kin especially when it is smaller than 10 s-1, which is in the typical physiological range of many biological tissues. However, although the FEXI method overestimates kin even with corrections for the effects of extracellular water fraction, it provides reasonable estimates with practical SNR's and more importantly, the fitted apparent exchange rate AXR showed approximately linear dependence on the ground truth kin. In conclusion, either CG or FEXI method provides a sensitive means to characterize the variations in transcytolemmal water exchange rate constant kin, although the accuracy and specificity is usually compromised. The non-imaging CG method provides more accurate estimation of kin, but limited to large volume-of-interest. Although the accuracy of FEXI is compromised with extracellular volume fraction, it is capable of spatially mapping kin in practice.

Spin-wave resonance frequency in ferromagnetic thin film with interlayer exchange coupling and surface anisotropy

NASA Astrophysics Data System (ADS)

Zhang, Shuhui; Rong, Jianhong; Wang, Huan; Wang, Dong; Zhang, Lei

2018-01-01

We have investigated the dependence of spin-wave resonance(SWR) frequency on the surface anisotropy, the interlayer exchange coupling, the ferromagnetic layer thickness, the mode number and the external magnetic field in a ferromagnetic superlattice film by means of the linear spin-wave approximation and Green's function technique. The SWR frequency of the ferromagnetic thin film is shifted to higher values corresponding to those of above factors, respectively. It is found that the linear behavior of SWR frequency curves of all modes in the system is observed as the external magnetic field is increasing, however, SWR frequency curves are nonlinear with the lower and the higher modes for different surface anisotropy and interlayer exchange coupling in the system. In addition, the SWR frequency of the lowest (highest) mode is shifted to higher (lower) values when the film thickness is thinner. The interlayer exchange coupling is more important for the energetically higher modes than for the energetically lower modes. The surface anisotropy has a little effect on the SWR frequency of the highest mode, when the surface anisotropy field is further increased.

Modeling interface exchange coupling: Effect on switching of granular FePt films

NASA Astrophysics Data System (ADS)

Abugri, Joseph B.; Visscher, P. B.; Su, Hao; Gupta, Subhadra

2015-07-01

To raise the areal density of magnetic recording to ˜1 Tbit/in2, there has been much recent work on the use of FePt granular films, because their high perpendicular anisotropy allows small grains to be stable. However, their coercivity may be higher than available write-head fields. One approach to reduce the coercivity is to heat the grain (heat assisted magnetic recording). Another strategy is to add a soft capping layer to help nucleate switching via exchange coupling with the hard FePt grains. We have simulated a model of such a capped medium and have studied the effect of the strength of the interface exchange and thickness of hard layer and soft layer on the overall coercivity. Although the magnetization variation within such boundary layers may be complex, the net effect of the boundary can often be modeled as an infinitely thin interface characterized by an interface exchange energy density—we show how to do this consistently in a micromagnetic simulation. Although the switching behavior in the presence of exchange, magnetostatic, and external fields is quite complex, we show that by adding these fields one at a time, the main features of the M-H loop can be understood. In particular, we find that even without hard-soft interface exchange, magnetostatic coupling eliminates the zero-field kink in the loop, so that the absence of the kink does not (as has sometimes been assumed) imply exchange coupling. The computations have been done with a public-domain micromagnetics simulator that has been adapted to easily simulate arrays of grains.

An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions.

PubMed

Greene, Samuel M; Shan, Xiao; Clary, David C

2016-02-28

We investigate which terms in Reduced-Dimensionality Semiclassical Transition State Theory (RD SCTST) contribute most significantly in rate constant calculations of hydrogen extraction and exchange reactions of hydrocarbons. We also investigate the importance of deep tunneling corrections to the theory. In addition, we introduce a novel formulation of the theory in Jacobi coordinates. For the reactions of H atoms with methane, ethane, and cyclopropane, we find that a one-dimensional (1-D) version of the theory without deep tunneling corrections compares well with 2-D SCTST results and accurate quantum scattering results. For the "heavy-light-heavy" H atom exchange reaction between CH3 and CH4, deep tunneling corrections are needed to yield 1-D results that compare well with 2-D results. The finding that accurate rate constants can be obtained from derivatives of the potential along only one dimension further validates RD SCTST as a computationally efficient yet accurate rate constant theory.

Cooling field and ion-beam bombardment effects on exchange bias behavior in NiFe/(Ni,Fe)O bilayers.

PubMed

Lin, K W; Wei, M R; Guo, J Y

2009-03-01

The dependence of the cooling field and the ion-beam bombardment on the exchange bias effects in NiFe/(Ni,Fe)O bilayers were investigated. The positive exchange bias was found in the zero-field-cooled (ZFC) process whereas a negative exchange bias occurred in the FC process. The increased exchange field, H(ex) with increasing (Ni,Fe)O thicknesses indicates the thicker the AF (Ni,Fe)O, the stronger the exchange coupling between the NiFe layer and the (Ni,Fe)O layer. In addition, the dependence of the H(ex) (ZFC vs. FC) on the (Ni,Fe)O thicknesses reflects the competition between the applied magnetic field and the (Ni,Fe)O surface layer exchange coupled to the NiFe layer. Further, an unusual oscillating exchange bias was observed in NiFe/(Ni,Fe)O bilayers that results from the surface of the (Ni,Fe)O layer being bombarded with different Ar-ion energies using End-Hall deposition voltages (V(EH)) from 0 to 150 V. The behavior of the H(ex) and the H(c) with the V(EH) is attributed to the surface spin reorientation that is due to moderate ion-beam bombardment effects on the surface of the (Ni,Fe)O layer. Whether the (Ni,Fe)O antiferromagnetic spins are coupled to the NiFe moments antiferromagnetically or ferromagnetically changes the sign of the exchange bias.

Thermal management systems and methods

DOEpatents

Gering, Kevin L.; Haefner, Daryl R.

2006-12-12

A thermal management system for a vehicle includes a heat exchanger having a thermal energy storage material provided therein, a first coolant loop thermally coupled to an electrochemical storage device located within the first coolant loop and to the heat exchanger, and a second coolant loop thermally coupled to the heat exchanger. The first and second coolant loops are configured to carry distinct thermal energy transfer media. The thermal management system also includes an interface configured to facilitate transfer of heat generated by an internal combustion engine to the heat exchanger via the second coolant loop in order to selectively deliver the heat to the electrochemical storage device. Thermal management methods are also provided.

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).

Exact CNOT gates with a single nonlocal rotation for quantum-dot qubits

NASA Astrophysics Data System (ADS)

Pal, Arijeet; Rashba, Emmanuel I.; Halperin, Bertrand I.

2015-09-01

We investigate capacitively-coupled exchange-only two-qubit quantum gates based on quantum dots. For exchange-only coded qubits electron spin S and its projection Sz are exact quantum numbers. Capacitive coupling between qubits, as distinct from interqubit exchange, preserves these quantum numbers. We prove, both analytically and numerically, that conservation of the spins of individual qubits has a dramatic effect on the performance of two-qubit gates. By varying the level splittings of individual qubits, Ja and Jb, and the interqubit coupling time, t , we can find an infinite number of triples (Ja,Jb,t ) for which the two-qubit entanglement, in combination with appropriate single-qubit rotations, can produce an exact cnot gate. This statement is true for practically arbitrary magnitude and form of capacitive interqubit coupling. Our findings promise a large decrease in the number of nonlocal (two-qubit) operations in quantum circuits.

Angular dependence of spin-orbit spin-transfer torques

NASA Astrophysics Data System (ADS)

Lee, Ki-Seung; Go, Dongwook; Manchon, Aurélien; Haney, Paul M.; Stiles, M. D.; Lee, Hyun-Woo; Lee, Kyung-Jin

2015-04-01

In ferromagnet/heavy-metal bilayers, an in-plane current gives rise to spin-orbit spin-transfer torque, which is usually decomposed into fieldlike and dampinglike torques. For two-dimensional free-electron and tight-binding models with Rashba spin-orbit coupling, the fieldlike torque acquires nontrivial dependence on the magnetization direction when the Rashba spin-orbit coupling becomes comparable to the exchange interaction. This nontrivial angular dependence of the fieldlike torque is related to the Fermi surface distortion, determined by the ratio of the Rashba spin-orbit coupling to the exchange interaction. On the other hand, the dampinglike torque acquires nontrivial angular dependence when the Rashba spin-orbit coupling is comparable to or stronger than the exchange interaction. It is related to the combined effects of the Fermi surface distortion and the Fermi sea contribution. The angular dependence is consistent with experimental observations and can be important to understand magnetization dynamics induced by spin-orbit spin-transfer torques.

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.

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

Strong electron-hole exchange in coherently coupled quantum dots.

PubMed

Fält, Stefan; Atatüre, Mete; Türeci, Hakan E; Zhao, Yong; Badolato, Antonio; Imamoglu, Atac

2008-03-14

We have investigated few-body states in vertically stacked quantum dots. Because of a small interdot tunneling rate, the coupling in our system is in a previously unexplored regime where electron-hole exchange plays a prominent role. By tuning the gate bias, we are able to turn this coupling off and study a complementary regime where total electron spin is a good quantum number. The use of differential transmission allows us to obtain unambiguous signatures of the interplay between electron and hole-spin interactions. Small tunnel coupling also enables us to demonstrate all-optical charge sensing, where a conditional exciton energy shift in one dot identifies the charging state of the coupled partner.

Crassulacean Acid Metabolism in the Epiphyte Tillandsia usneoides L. (Spanish Moss) : RESPONSES OF CO(2) EXCHANGE TO CONTROLLED ENVIRONMENTAL CONDITIONS.

PubMed

Martin, C E; Siedow, J N

1981-08-01

Patterns of CO(2) exchange in Spanish moss under various experimental conditions were measured using an infrared gas analysis system. Plants were collected from a study site in North Carolina and placed in a gas exchange chamber for several days of continuous measurements. No substantial seasonal effects on CO(2) exchange were observed. High rates of nocturnal CO(2) uptake were observed under day/night temperature regimes of 25/10, 25/15, 25/20, 30/20, and 35/20 C; however, daytime temperatures of 40 C eliminated nighttime CO(2) uptake and a nighttime temperature of 5 C eliminated nocturnal CO(2) uptake, regardless of day temperature. Constant chamber conditions also inhibited nocturnal CO(2) uptake. Constant high relative humidity (RH) slightly stimulated CO(2) uptake while low nighttime RH reduced nocturnal CO(2) uptake.Reductions in daytime irradiance to approximately 25% full sunlight had no effect on CO(2) exchange. Continuous darkness resulted in continuous CO(2) loss by the plants, but a CO(2) exchange pattern similar to normal day/night conditions was observed under constant illumination. High tissue water content inhibited CO(2) uptake. Wetting of the tissue at any time of day or night resulted in net CO(2) loss. Abrupt increases in temperature or decreases in RH resulted in sharp decreases in net CO(2) uptake.The results indicate that Spanish moss is tolerant of a wide range of temperatures, irradiances, and water contents. They also indicate that high nighttime RH is a prerequisite for high rates of CO(2) uptake.

Anomalous influence of spin fluctuations on the heat capacity and entropy in a strongly correlated helical ferromagnet MnSi

NASA Astrophysics Data System (ADS)

Povzner, A. A.; Volkov, A. G.; Nogovitsyna, T. A.

2017-02-01

The influence of spin fluctuations on the thermodynamic properties of a helical ferromagnet MnSi has been investigated in the framework of the Hubbard model with the electronic spectrum determined from the first-principles LDA + U + SO calculation, which is extended taking into account the Hund coupling and the Dzyaloshinskii-Moriya antisymmetric exchange. It has been shown that the ground state of the magnetic material is characterized by large zero-point fluctuations, which disappear at the temperature T* (< T c is the temperature of the magnetic phase transition). In this case, the entropy abruptly increases, and a lambdashaped anomaly appears in the temperature dependence of the heat capacity at constant volume ( C V ( T)). In the temperature range T* < T < T c , thermal fluctuations lead to the disappearance of the inhomogeneous magnetization. The competition between the increase in the entropy due to paramagnon excitations and its decrease as a result of the reduction in the amplitude of local magnetic moments, under the conditions of strong Hund exchange, is responsible for in the appearance of a "shoulder" in the dependence C V ( T)).

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

Dang, Liem X.; Schenter, Gregory K.

To enhance our understanding of the solvent exchange mechanism in liquid methanol, we report a systematic study of this process using molecular dynamics simulations. We use transition state theory, the Impey-Madden-McDonald method, the reactive flux method, and Grote-Hynes theory to compute the rate constants for this process. Solvent coupling was found to dominate, resulting in a significantly small transmission coefficient. We predict a positive activation volume for the methanol exchange process. The essential features of the dynamics of the system as well as the pressure dependence are recovered from a Generalized Langevin Equation description of the dynamics. We find thatmore » the dynamics and response to anharmonicity can be decomposed into two time regimes, one corresponding to short time response (< 0.1 ps) and long time response (> 5 ps). An effective characterization of the process results from launching dynamics from the planar hypersurface corresponding to Grote-Hynes theory. This results in improved numerical convergence of correlation functions. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.« less

X-ray magneto-optic KERR effect studies of spring magnet heterostructures.

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

Kortright, J. B.; Kim, S.-K.; Fullerton, E. E.

2000-11-01

The complex 3-dimensional magnetization reversal behavior of Sin-Co/Fe exchange spring films is used to test the sensitivity of different resonant soft x-ray magneto-optical Kerr effect (MOKE) measurements to changes in longitudinal and transverse moments within the SOIIFe layer and to changes in these moments in depth within the Fe layer. As in the visible MOKE, changes in longitudinal and net transverse moments are resolved by measuring both Kerr rotation and intensity loops in the near the Fe 2p core resonance. These x-ray MOKE signals measured using linear incident polarization are more directly interpreted in terms of longitudinal and transverse momentsmore » than are the same signals measured using elliptical polarization. Varying photon energy near the Fe L3line is shown to be an effective means of resolving distinctly different reversal behavior at the top and bottom of the 20 nm thick Fe layer resulting from the strong exchange coupling at the Sin-Co/Fe interface. Measured x-ray MOKE spectra and signals are in qualitative agreement with those calculated using standard magneto-optical formalisms incorporating interference between different layers and measured helicity-dependent magneto-optical constants for Fe.« less

Modeling coupled interactions of carbon, water, and ozone exchange between terrestrial ecosystems and the atmosphere

Treesearch

Ned Nikolova; Karl F. Zeller

2003-01-01

A new biophysical model (FORFLUX) is presented to study the simultaneous exchange of ozone, carbon dioxide, and water vapor between terrestrial ecosystems and the atmosphere. The model mechanistically couples all major processes controlling ecosystem flows trace gases and water implementing recent concepts in plant eco-physiology, micrometeorology, and soil hydrology....

Induced Ti magnetization at La 0.7Sr 0.3MnO 3 and BaTiO 3 interfaces

DOE PAGES

Liu, Yaohua; Tornos, J.; te Velthuis, S. G. E.; ...

2016-04-01

In artificial multiferroics hybrids consisting of ferromagnetic La 0.7Sr 0.3MnO 3 (LSMO) and ferroelectric BaTiO 3 epitaxial layers, net Ti moments are found from polarized resonant soft x-ray reflectivity and absorption. The Ti dichroic reflectivity follows the Mn signal during the magnetization reversal, indicating exchange coupling between the Ti and Mn ions. However, the Ti dichroic reflectivity shows stronger temperature dependence than the Mn dichroic signal. Lastly, besides a reduced ferromagnetic exchange coupling in the interfacial LSMO layer, this may also be attributed to a weak Ti-Mn exchange coupling that is insufficient to overcome the thermal energy at elevated temperatures.

Pipe connector

DOEpatents

Sullivan, Thomas E.; Pardini, John A.

1978-01-01

A safety test facility for testing sodium-cooled nuclear reactor components includes a reactor vessel and a heat exchanger submerged in sodium in the tank. The reactor vessel and heat exchanger are connected by an expansion/deflection pipe coupling comprising a pair of coaxially and slidably engaged tubular elements having radially enlarged opposed end portions of which at least a part is of spherical contour adapted to engage conical sockets in the ends of pipes leading out of the reactor vessel and in to the heat exchanger. A spring surrounding the pipe coupling urges the end portions apart and into engagement with the spherical sockets. Since the pipe coupling is submerged in liquid a limited amount of leakage of sodium from the pipe can be tolerated.

Transition metal ions in ZnO: Effects of intrashell coulomb repulsion on electronic properties

NASA Astrophysics Data System (ADS)

Ciechan, A.; Bogusławski, P.

2018-05-01

Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and exchange interaction channel is analyzed. The coupling is manifested in the strong charge state dependence of the TM gap levels, which leads to the metastability of photoexcited Mn, and determines the accessible equilibrium charge states of TM ions. The varying magnitude of the exchange coupling is reflected in the dependence of the spin splitting energy on the chemical identity across the 3d series, as well as the charge state dependence of spin-up spin-down exchange splitting.

Microwave measurements of proton tunneling and structural parameters for the propiolic acid-formic acid dimer.

PubMed

Daly, Adam M; Douglass, Kevin O; Sarkozy, Laszlo C; Neill, Justin L; Muckle, Matt T; Zaleski, Daniel P; Pate, Brooks H; Kukolich, Stephen G

2011-10-21

Microwave spectra of the propiolic acid-formic acid doubly hydrogen bonded complex were measured in the 1 GHz to 21 GHz range using four different Fourier transform spectrometers. Rotational spectra for seven isotopologues were obtained. For the parent isotopologue, a total of 138 a-dipole transitions and 28 b-dipole transitions were measured for which the a-dipole transitions exhibited splittings of a few MHz into pairs of lines and the b-type dipole transitions were split by ~580 MHz. The transitions assigned to this complex were fit to obtain rotational and distortion constants for both tunneling levels: A(0+) = 6005.289(8), B(0+) = 930.553(8), C(0+) = 803.9948(6) MHz, Δ(0+)(J) = 0.075(1), Δ(0+)(JK) = 0.71(1), and δ(0+)(j) = -0.010(1) kHz and A(0-) = 6005.275(8), B(0-) = 930.546(8), C(0-) = 803.9907(5) MHz, Δ(0-)(J) = 0.076(1), Δ(0-)(JK) = 0.70(2), and δ(0-)(j) = -0.008(1) kHz. Double resonance experiments were used on some transitions to verify assignments and to obtain splittings for cases when the b-dipole transitions were difficult to measure. The experimental difference in energy between the two tunneling states is 291.428(5) MHz for proton-proton exchange and 3.35(2) MHz for the deuterium-deuterium exchange. The vibration-rotation coupling constant between the two levels, F(ab), is 120.7(2) MHz for the proton-proton exchange. With one deuterium atom substituted in either of the hydrogen-bonding protons, the tunneling splittings were not observed for a-dipole transitions, supporting the assignment of the splitting to the concerted proton tunneling motion. The spectra were obtained using three Flygare-Balle type spectrometers and one chirped-pulse machine at the University of Virginia. Rotational constants and centrifugal distortion constants were obtained for HCOOH···HOOCCCH, H(13)COOH···HOOCCCH, HCOOD···HOOCCCH, HCOOH···DOOCCCH, HCOOD···DOOCCCH, DCOOH···HOOCCCH, and DCOOD···HOOCCCH. High-level ab initio calculations provided initial rotational constants for the complex, structural parameters, and some details of the proton tunneling potential energy surface. A least squares fit to the isotopic data reveals a planar structure that is slightly asymmetric in the OH distances. The formic OH···O propiolic hydrogen bond length is 1.8 Å and the propiolic OH···O formic hydrogen bond length is 1.6 Å, for the equilibrium configuration. The magnitude of the dipole moment was experimentally determined to be 1.95(3) × 10(-30) C m (0.584(8) D) for the 0(+) states and 1.92(5) × 10(-30) C m (0.576(14) D) for the 0(-) states. © 2011 American Institute of Physics

Estimating parameters from rotating ring disc electrode measurements

DOE PAGES

Santhanagopalan, Shriram; White, Ralph E.

2017-10-21

Rotating ring disc electrode (RRDE) experiments are a classic tool for investigating kinetics of electrochemical reactions. Several standardized methods exist for extracting transport parameters and reaction rate constants using RRDE measurements. Here in this work, we compare some approximate solutions to the convective diffusion used popularly in the literature to a rigorous numerical solution of the Nernst-Planck equations coupled to the three dimensional flow problem. In light of these computational advancements, we explore design aspects of the RRDE that will help improve sensitivity of our parameter estimation procedure to experimental data. We use the oxygen reduction in acidic media involvingmore » three charge transfer reactions and a chemical reaction as an example, and identify ways to isolate reaction currents for the individual processes in order to accurately estimate the exchange current densities.« less

On the energy deposition into the plasma for an inverted fireball geometry

NASA Astrophysics Data System (ADS)

Levko, Dmitry; Gruenwald, Johannes

2017-10-01

Energy deposition into a plasma for an inverted fireball geometry is studied using a self-consistent two-dimensional Particle-in-Cell Monte Carlo collision model. In this model, the cathode is a pin which injects the fixed electron current and the anode is a hollow metal tube covered with the metal grid. We obtain an almost constant ratio between the densities of plasmas generated in the cathode-grid gap and inside the hollow anode. The results of the simulations show that there is no energy exchange between the beam and plasma electrons at low emission currents. For increasing current, however, we observe the increasing coupling between the electron beam and the thermal plasma electrons. This leads to the heating of plasma electrons and the generation of the so-called supra-thermal electrons.

Dual Expander Cycle Rocket Engine with an Intermediate, Closed-cycle Heat Exchanger

NASA Technical Reports Server (NTRS)

Greene, William D. (Inventor)

2008-01-01

A dual expander cycle (DEC) rocket engine with an intermediate closed-cycle heat exchanger is provided. A conventional DEC rocket engine has a closed-cycle heat exchanger thermally coupled thereto. The heat exchanger utilizes heat extracted from the engine's fuel circuit to drive the engine's oxidizer turbomachinery.

Exchange biased Co3O4 nanowires: A new insight into its magnetic core-shell nature

NASA Astrophysics Data System (ADS)

Thomas, S.; Jose, A.; Thanveer, T.; Anantharaman, M. R.

2017-06-01

We investigated interfacial exchange coupling effect in nano casted Co3O4 nanowires. Magnetometry measurements indicated that the magnetic response of the wires has two contributions. First one from the core of the wire which has characteristics of a 2D-DAFF(two-dimensional diluted antiferromagnet in a field). The second one is from uncompensated surface spins which get magnetically ordered towards the field direction once field cooled below 25 K. Below 25 K, the net magnetization of the core of the wire gets exchange coupled with the uncompensated surface spins giving rise to exchange bias effect. The unique 2D-DAFF/spin-glass core/shell heterostructure showed a pronounced training effect in the first field cycling itself. The magnitude of exchange bias field showed a maximum at intermediate cooling fields and for the higher cooling field, exchange bias got reduced.

Theoretical study of the magnetic exchange coupling behavior substituting Cr(III) with Mo(III) in cyano-bridged transition metal complexes

NASA Astrophysics Data System (ADS)

Zhang, Yi-Quan; Luo, Cheng-Lin

Molecular magnetism in a series of cyano-bridged first and second transition metal complexes has been investigated using density functional theory (DFT) combined with the broken-symmetry (BS) approach. Several exchange-correlation (XC) functionals in the ADF package were used to investigate complexes I [-(Me3tacn)2(cyclam)NiMo2(CN)6]2+, II [-(Me3tacn)2(cyclam)Ni-Cr2(CN)6]2+, III [(Me3tacn)6MnMo6(CN)18]2+, and IV [(Me3tacn)6MnCr6(CN)18]2+ (Me3tacn = N,N?,N‴-trimethyl-1,4,7-triazacyclononane). For models A (the molded structure of complex I) and B (the modeled structure of complex II), all the XCs given qualitatively reasonable results and predict ferromagnetic coupling character between M (M = MoIII for A or CrIII for B) and NiII in coincidence with the experimental results (see Tables and ). The calculated using Operdew, OPBE, O3LYP, and B3LYP functionals and experimental J values show that substituting CrIII with MoIII will enhance the ferromagnetic exchange coupling interactions. But VWN, PW91, PBE, VSXC, and tau-HCTH functionals have no way to differentiate the relative strength of the intramolecular magnetic exchange coupling interactions of A and B correctly. For models C (the modeled structure of complex III) and D (the modeled structure of complex IV), all the XCs in ADF and B3LYP in Gaussian 03 with several basis sets show that substituting CrIII with MoIII will enhance the antiferromagnetic exchange coupling interactions. From the above calculations, the substitution of CrIII by MoIII will enhance the magnetic coupling interactions, whether the magnetic coupling interactions are ferro- or antiferromagnetic. Moreover, Kahn's model was applied to investigate the above facts.

Interfacial magnetism and exchange coupling in BiFeO3-CuO nanocomposite.

PubMed

Chakrabarti, Kaushik; Sarkar, Babusona; Ashok, Vishal Dev; Das, Kajari; Chaudhuri, Sheli Sinha; De, S K

2013-12-20

Ferromagnetic BiFeO3 nanocrystals of average size 9 nm were used to form a composite with antiferromagnetic CuO nanosheets, with the composition (x)BiFeO3/(100-x)CuO, x = 0, 20, 40, 50, 60, 80 and 100. The dispersion of BiFeO3 nanocrystals into the CuO matrix was confirmed by x-ray diffraction and transmission electron microscopy. The ferromagnetic ordering as observed in pure BiFeO3 occurs mainly due to the reduction in the particle size as compared to the wavelength (62 nm) of the spiral modulated spin structure of the bulk BiFeO3. Surface spin disorder of BiFeO3 nanocrystals gives rise to an exponential behavior of magnetization with temperature. Strong magnetic exchange coupling between the BiFeO3 nanocrystal and the CuO matrix induces an interfacial superparamagnetic phase with a blocking temperature of about 80 K. Zero field and field cooled magnetizations are analyzed by a ferromagnetic core and disordered spin shell model. The temperature dependence of the calculated saturation magnetization exhibits three magnetic contributions in three temperature regimes. The BiFeO3/CuO nanocomposites reveal an exchange bias effect below 170 K. The maximum exchange bias field HEB is 1841 Oe for x = 50 at 5 K under field cooling of 50 kOe. The exchange bias coupling results in an increase of coercivity of 1934 Oe at 5 K. Blocked spins within an interfacial region give rise to a remarkable exchange bias effect in the nanocomposite due to strong magnetic exchange coupling between the BiFeO3 nanocrystals and the CuO nanosheets.

A Green's function method for simulation of time-dependent solute transport and reaction in realistic microvascular geometries

PubMed Central

Secomb, Timothy W.

2016-01-01

A novel theoretical method is presented for simulating the spatially resolved convective and diffusive transport of reacting solutes between microvascular networks and the surrounding tissues. The method allows for efficient computational solution of problems involving convection and non-linear binding of solutes in blood flowing through microvascular networks with realistic 3D geometries, coupled with transvascular exchange and diffusion and reaction in the surrounding tissue space. The method is based on a Green's function approach, in which the solute concentration distribution in the tissue is expressed as a sum of fields generated by time-varying distributions of discrete sources and sinks. As an example of the application of the method, the washout of an inert diffusible tracer substance from a tissue region perfused by a network of microvessels is simulated, showing its dependence on the solute's transvascular permeability and tissue diffusivity. Exponential decay of the washout concentration is predicted, with rate constants that are about 10–30% lower than the rate constants for a tissue cylinder model with the same vessel length, vessel surface area and blood flow rate per tissue volume. PMID:26443811

Spontaneous symmetry breaking and electronic and dielectric properties in commensurate La7 /4Sr1 /4CuO4 and La5 /3Sr1 /3NiO4

NASA Astrophysics Data System (ADS)

Petersen, J.; Bechstedt, F.; Furthmüller, J.; Scolfaro, L. M.

2018-05-01

Complex ordered phases involving spin and charge degrees of freedom in condensed matter, such as layered cuprates and nickelates, are exciting but not well understood solid-state phenomena. The rich underlying physics of the overdoped high-temperature superconductor L a7 /4S r1 /4Cu O4 and colossal dielectric constant insulator L a5 /3S r1 /3Ni O4 is studied from first principles within density functional (perturbation) theory, including an effective Hubbard potential U for the exchange and correlation of d orbitals. Charge density wave (CDW) and spin density wave (SDW) orders are found in both materials, where the stripes are commensurate with the lattice. The SDWs are accompanied by complex antiferromagnetic spin arrangements along the stripes. The first series of conduction bands related to the pseudogap observed in the cuprate are found to be directly related to CDW order, while the colossal dielectric constant in the nickelate is demonstrated to be a result of vibronic coupling with CDW order. Differences between the two oxides are related to how the stripes fill with carriers.

Power Flow in Phonation

NASA Astrophysics Data System (ADS)

Zhang, Lucy; Yu, Feimi; Krane, Michael

2017-11-01

The control volume analysis of power flow during sustained phonation is performed using results of a fully-coupled aeroelastic-aeroacoustic simulation. The control volumes consist of the laryngeal region, and the larynx and the vocal tract. Two cases are considered: an effectively infinite length vocal tract, where sound produced in the larynx radiates away and is not reflected back, and a constant-area vocal tract of normal adult human dimensions, in which phonatory sound resonates before radiating from the mouth opening. In both cases the lungs are modeled to absorb all incident sound, while providing a constant volume flow toward the larynx. Control of the acoustic boundary conditions is accomplished using perfectly matched- layers, and flow from the lungs is provided by a source distribution near the entrance to the trachea region. For both cases the power flow for the larynx and larynx plus vocal tract control volumes are computed using the integral form of the mechanical energy equation, expanded to consider power exchanges between slightly compressible flow in the larynx and the acoustic fields in the vocal tract and trachea. The funding from NIH 2R01DC005642-10A1 is greatly acknowledged.

SEAWAT Version 4: A Computer Program for Simulation of Multi-Species Solute and Heat Transport

USGS Publications Warehouse

Langevin, Christian D.; Thorne, Daniel T.; Dausman, Alyssa M.; Sukop, Michael C.; Guo, Weixing

2008-01-01

The SEAWAT program is a coupled version of MODFLOW and MT3DMS designed to simulate three-dimensional, variable-density, saturated ground-water flow. Flexible equations were added to the program to allow fluid density to be calculated as a function of one or more MT3DMS species. Fluid density may also be calculated as a function of fluid pressure. The effect of fluid viscosity variations on ground-water flow was included as an option. Fluid viscosity can be calculated as a function of one or more MT3DMS species, and the program includes additional functions for representing the dependence on temperature. Although MT3DMS and SEAWAT are not explicitly designed to simulate heat transport, temperature can be simulated as one of the species by entering appropriate transport coefficients. For example, the process of heat conduction is mathematically analogous to Fickian diffusion. Heat conduction can be represented in SEAWAT by assigning a thermal diffusivity for the temperature species (instead of a molecular diffusion coefficient for a solute species). Heat exchange with the solid matrix can be treated in a similar manner by using the mathematically equivalent process of solute sorption. By combining flexible equations for fluid density and viscosity with multi-species transport, SEAWAT Version 4 represents variable-density ground-water flow coupled with multi-species solute and heat transport. SEAWAT Version 4 is based on MODFLOW-2000 and MT3DMS and retains all of the functionality of SEAWAT-2000. SEAWAT Version 4 also supports new simulation options for coupling flow and transport, and for representing constant-head boundaries. In previous versions of SEAWAT, the flow equation was solved for every transport timestep, regardless of whether or not there was a large change in fluid density. A new option was implemented in SEAWAT Version 4 that allows users to control how often the flow field is updated. New options were also implemented for representing constant-head boundaries with the Time-Variant Constant-Head (CHD) Package. These options allow for increased flexibility when using CHD flow boundaries with the zero-dispersive flux solute boundaries implemented by MT3DMS at constant-head cells. This report contains revised input instructions for the MT3DMS Dispersion (DSP) Package, Variable-Density Flow (VDF) Package, Viscosity (VSC) Package, and CHD Package. The report concludes with seven cases of an example problem designed to highlight many of the new features.

Micro-fluid exchange coupling apparatus

NASA Technical Reports Server (NTRS)

Johnson, J. E., Jr.; Swartz, P. F. (Inventor)

1980-01-01

In a macro-fluid exchange, a hollow needle, such as a syringe needle, is provided for penetrating the fluid conduit of the animal. The syringe needle is coupled to a plenum chamber having an inlet and outlet port. The plenum chamber is coupled to the syringe needle via the intermediary of a standard quick disconnect coupling fitting. The plenum chamber is carried at the end of a drive rod which is coupled to a micrometer drive head. The micrometer drive head is slidably and pivotably coupled to a pedestal for adjusting the height and angle of inclination of the needle relative to a reference base support. The needle is positioned adjacent to the incised trachea or a blood vessel of a small animal and the micrometer drive head is operated for penetrating the fluid conduit of the animal.

Methods of forming thermal management systems and thermal management methods

DOEpatents

Gering, Kevin L.; Haefner, Daryl R.

2012-06-05

A thermal management system for a vehicle includes a heat exchanger having a thermal energy storage material provided therein, a first coolant loop thermally coupled to an electrochemical storage device located within the first coolant loop and to the heat exchanger, and a second coolant loop thermally coupled to the heat exchanger. The first and second coolant loops are configured to carry distinct thermal energy transfer media. The thermal management system also includes an interface configured to facilitate transfer of heat generated by an internal combustion engine to the heat exchanger via the second coolant loop in order to selectively deliver the heat to the electrochemical storage device. Thermal management methods are also provided.

Localized Magnetic Moments with Tunable Spin Exchange in a Gas of Ultracold Fermions

NASA Astrophysics Data System (ADS)

Riegger, L.; Darkwah Oppong, N.; Höfer, M.; Fernandes, D. R.; Bloch, I.; Fölling, S.

2018-04-01

We report on the experimental realization of a state-dependent lattice for a two-orbital fermionic quantum gas with strong interorbital spin exchange. In our state-dependent lattice, the ground and metastable excited electronic states of 173Yb take the roles of itinerant and localized magnetic moments, respectively. Repulsive on-site interactions in conjunction with the tunnel mobility lead to spin exchange between mobile and localized particles, modeling the coupling term in the well-known Kondo Hamiltonian. In addition, we find that this exchange process can be tuned resonantly by varying the on-site confinement. We attribute this to a resonant coupling to center-of-mass excited bound states of one interorbital scattering channel.

Atmospheric Muon Lifetime, Standard Model of Particles and the Lead Stopping Power for Muons

NASA Astrophysics Data System (ADS)

Gutarra-Leon, Angel; Barazandeh, Cioli; Majewski, Walerian

2017-01-01

The muon is a fundamental particles of matter. It decays into three other leptons through an exchange of the weak vector bosons W +/W-. Muons are present in the atmosphere from cosmic ray showers. By detecting the time delay between arrival of the muon and an appearance of the decay electron in our detector, we'll measure muon's lifetime at rest. From the lifetime we should be able to find the ratio gw /MW of the weak coupling constant gw (a weak analog of the electric charge) to the mass of the W-boson MW. Vacuum expectation value v of the Higg's field, which determines the masses of all particles of the Standard Model (SM), could be then calculated from our muon experiment as v =2MWc2/gw =(τ m μc2/6 π3ĥ)1/4m μc2 in terms of muon mass mµand muon lifetime τ only. Using known experimental value for MWc2 = 80.4 GeV we'll find the weak coupling constant gw. Using the SM relation e =gwsin θ√ hc ɛ0 with the experimental value of the Z0-photon weak mixing angle θ = 29o we could find from our muon lifetime the value of the elementary electric charge e. We'll determine the sea-level fluxes of low-energy and high-energy cosmic muons, then we'll shield the detector with varying thicknesses of lead plates and find the energy-dependent muon stopping power in lead.

Coupling MAST-1D, a sediment routing model for channel-floodplain complexes, with channel migration relationships to predict reach-averaged river morphodynamics. Preliminary results

NASA Astrophysics Data System (ADS)

Viparelli, E.; Eke, E. C.; Lauer, J. W.

2017-12-01

Sediment exchange between the channel and floodplain can occur via meander migration, overbank deposition or erosion, and changes in channel geometry. Depending on channel and floodplain history, floodplains can act either as sources or sinks of bed material and/or wash load. Here we present preliminary modeling results that explicitly account for the feedbacks between the changes in floodplain geometry and sediment size distribution and the changes in channel geometry and migration. These results are obtained by coupling the Morphodynamics And Sediment Tracers in 1D (MAST-1D) program with the results of meander migration studies linking the bankfull flow depth and mean velocity to channel migration, sinuosity and channel geometry. MAST-1D is a numerical model built to describe grain size specific transport of sediment and tracers and the long-term - i.e. decadal and longer - evolution of channel floodplain complexes. MAST-1D differs from other 1D numerical models because it allows for 1) uneven exchange of sediment and tracers between the river channel and the floodplain, 2) temporal changes in channel geometry, bed elevation and floodplain thickness, which result in changes in the channel hydraulic capacity, and 3) temporal changes of size distribution and tracer content in the floodplain, in the load and in the underlying substrate. Under conditions of constant base level, water and sediment supply, the system evolves toward a steady state wherein the amount of sediment deposited through point bar deposition and overbank sedimentation is balanced by the erosion of sediment from the floodplain through lateral migration. The current formulation couples MAST-1D with empirical channel migration relationships that link bankfull flow depth and mean velocity to channel migration, sinuosity and channel geometry. Future development of this preliminary work will involve a fully coupled MAST-1D model with a standard meander migration model that will allow for the building of floodplain stratigraphy and tracking of the position of the meandering channel in space and time.

Building energy simulation coupled with CFD for indoor environment: A critical review and recent applications

DOE PAGES

Tian, Wei; Han, Xu; Zuo, Wangda; ...

2018-01-31

This paper presents a comprehensive review of the open literature on motivations, methods and applications of linking stratified airflow simulation to building energy simulation (BES). First, we reviewed the motivations for coupling prediction models for building energy and indoor environment. This review classified various exchanged data in different applications as interface data and state data, and found that choosing different data sets may lead to varying performance of stability, convergence, and speed for the co-simulation. Second, our review shows that an external coupling scheme is substantially more popular in implementations of co-simulation than an internal coupling scheme. The external couplingmore » is shown to be generally faster in computational speed, as well as easier to implement, maintain and expand than the internal coupling. Third, the external coupling can be carried out in different data synchronization schemes, including static coupling and dynamic coupling. In comparison, the static coupling that performs data exchange only once is computationally faster and more stable than the dynamic coupling. However, concerning accuracy, the dynamic coupling that requires multiple times of data exchange is more accurate than the static coupling. Furthermore, the review identified that the implementation of the external coupling can be achieved through customized interfaces, middleware, and standard interfaces. The customized interface is straightforward but may be limited to a specific coupling application. The middleware is versatile and user-friendly but usually limited in data synchronization schemes. The standard interface is versatile and promising, but may be difficult to implement. Current applications of the co-simulation are mainly energy performance evaluation and control studies. Finally, we discussed the limitations of the current research and provided an overview for future research.« less

Building energy simulation coupled with CFD for indoor environment: A critical review and recent applications

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

Tian, Wei; Han, Xu; Zuo, Wangda

This paper presents a comprehensive review of the open literature on motivations, methods and applications of linking stratified airflow simulation to building energy simulation (BES). First, we reviewed the motivations for coupling prediction models for building energy and indoor environment. This review classified various exchanged data in different applications as interface data and state data, and found that choosing different data sets may lead to varying performance of stability, convergence, and speed for the co-simulation. Second, our review shows that an external coupling scheme is substantially more popular in implementations of co-simulation than an internal coupling scheme. The external couplingmore » is shown to be generally faster in computational speed, as well as easier to implement, maintain and expand than the internal coupling. Third, the external coupling can be carried out in different data synchronization schemes, including static coupling and dynamic coupling. In comparison, the static coupling that performs data exchange only once is computationally faster and more stable than the dynamic coupling. However, concerning accuracy, the dynamic coupling that requires multiple times of data exchange is more accurate than the static coupling. Furthermore, the review identified that the implementation of the external coupling can be achieved through customized interfaces, middleware, and standard interfaces. The customized interface is straightforward but may be limited to a specific coupling application. The middleware is versatile and user-friendly but usually limited in data synchronization schemes. The standard interface is versatile and promising, but may be difficult to implement. Current applications of the co-simulation are mainly energy performance evaluation and control studies. Finally, we discussed the limitations of the current research and provided an overview for future research.« less

Micromagnetic analysis of current-induced domain wall motion in a bilayer nanowire with synthetic antiferromagnetic coupling

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

Komine, Takashi, E-mail: komine@mx.ibaraki.ac.jp; Aono, Tomosuke

We demonstrate current-induced domain wall motion in bilayer nanowire with synthetic antiferromagnetic (SAF) coupling by modeling two body problems for motion equations of domain wall. The influence of interlayer exchange coupling and magnetostatic interactions on current-induced domain wall motion in SAF nanowires was also investigated. By assuming the rigid wall model for translational motion, the interlayer exchange coupling and the magnetostatic interaction between walls and domains in SAF nanowires enhances domain wall speed without any spin-orbit-torque. The enhancement of domain wall speed was discussed by energy distribution as a function of wall angle configuration in bilayer nanowires.

Concerted hydrogen atom exchange between three HF molecules

NASA Technical Reports Server (NTRS)

Komornicki, Andrew; Dixon, David A.; Taylor, Peter R.

1992-01-01

We have investigated the termolecular reaction involving concerted hydrogen exchange between three HF molecules, with particular emphasis on the effects of correlation at the various stationary points along the reaction. Using an extended basis, we have located the geometries of the stable hydrogen-bonded trimer, which is of C(sub 3h) symmetry, and the transition state for hydrogen exchange, which is of D(sub 3h) symmetry. The energies of the exchange reation were then evaluated at the correlated level, using a large atomic natural orbital basis and correlating all valence electrons. Several correlation treatments were used, namely, configration interaction with single and double excitations, coupled-pair functional, and coupled-cluster methods. We are thus able to measure the effect of accounting for size-extensivity. Zero-point corrections to the correlated level energetics were determined using analytic second derivative techniques at the SCF level. Our best calculations, which include the effects of connected triple excitations in the coupled-cluster procedure, indicate that the trimer is bound by 9 +/- 1 kcal/mol relative to three separate monomers, in excellent agreement with previous estimates. The barrier to concerted hydrogen exchange is 15 kcal/mol above the trimer, or only 4.7 kcal/mol above three separated monomers. Thus the barrier to hydrogen exchange between HF molecules via this termolecular process is very low.

Interfacial exchange coupling and magnetization reversal in perpendicular [Co/Ni]N/TbCo composite structures.

PubMed

Tang, M H; Zhang, Zongzhi; Tian, S Y; Wang, J; Ma, B; Jin, Q Y

2015-06-15

Interfacial exchange coupling and magnetization reversal characteristics in the perpendicular heterostructures consisting of an amorphous ferrimagnetic (FI) TbxCo(100-x) alloy layer exchange-coupled with a ferromagnetic (FM) [Co/Ni]N multilayer have been investigated. As compared with pure TbxCo(100-x) alloy, the magnetization compensation composition of the heterostructures shift to a higher Tb content, implying Co/Ni also serves to compensate the Tb moment in TbCo layer. The net magnetization switching field Hc⊥ and interlayer interfacial coupling field Hex, are not only sensitive to the magnetization and thickness of the switched TbxCo(100-x) or [Co/Ni]N layer, but also to the perpendicular magnetic anisotropy strength of the pinning layer. By tuning the layer structure we achieve simultaneously both large Hc⊥ = 1.31 T and Hex = 2.19 T. These results, in addition to the fundamental interest, are important to understanding of the interfacial coupling interaction in the FM/FI heterostructures, which could offer the guiding of potential applications in heat-assisted magnetic recording or all-optical switching recording technique.

Excited State Atom-Ion Charge-Exchange

NASA Astrophysics Data System (ADS)

Li, Ming; Makrides, Constantinos; Petrov, Alexander; Kotochigova, Svetlana

2017-04-01

We theoretically investigate the exothermic charge-exchange reaction between an excited atom and a ground-state positive ion. In particular, we focus on MOT-excited Ca*(4s4p 1P) atoms colliding with ground-state Yb+ ions, which are under active study by the experimental group of E. Hudson at UCLA. Collisions between an excited atom and an ion are guided by two major contributions to the long-range interaction potentials, the induction C4 /R4 and charge-quadrupole C3 /R3 potentials, and their coupling by the electron-exchange interaction. Our model of these forces leads to close-coupling equations for multiple reaction channels. We find several avoided crossings between the potentials that couple to the nearby asymptotic limits of Yb*+Ca+, some of which can possibly provide large charge exchange rate coefficients above 10-10 cm3 / s. We acknowledge support from the US Army Research Office, MURI Grants W911NF-14-1-0378 and the US National Science Foundation, Grant PHY-1619788.

Exchange-coupled hard magnetic Fe-Co/CoPt nanocomposite films fabricated by electro-infiltration

NASA Astrophysics Data System (ADS)

Wen, Xiao; Andrew, Jennifer S.; Arnold, David P.

2017-05-01

This paper introduces a potentially scalable electro-infiltration process to produce exchange-coupled hard magnetic nanocomposite thin films. Fe-Co/CoPt nanocomposite films are fabricated by deposition of CoFe2O4 nanoparticles onto Si substrate, followed by electroplating of CoPt. Samples are subsequently annealed under H2 to reduce the CoFe2O4 to magnetically soft Fe-Co and also induce L10 ordering in the CoPt. Resultant films exhibit 0.97 T saturation magnetization, 0.70 T remanent magnetization, 127 kA/m coercivity and 21.8 kJ/m3 maximum energy density. First order reversal curve (FORC) analysis and δM plot are used to prove the exchange coupling between soft and hard magnetic phases.

Cluster-Glass Phase in Pyrochlore X Y Antiferromagnets with Quenched Disorder

NASA Astrophysics Data System (ADS)

Andrade, Eric C.; Hoyos, José A.; Rachel, Stephan; Vojta, Matthias

2018-03-01

We study the impact of quenched disorder (random exchange couplings or site dilution) on easy-plane pyrochlore antiferromagnets. In the clean system, order by disorder selects a magnetically ordered state from a classically degenerate manifold. In the presence of randomness, however, different orders can be chosen locally depending on details of the disorder configuration. Using a combination of analytical considerations and classical Monte Carlo simulations, we argue that any long-range-ordered magnetic state is destroyed beyond a critical level of randomness where the system breaks into magnetic domains due to random exchange anisotropies, becoming, therefore, a glass of spin clusters, in accordance with the available experimental data. These random anisotropies originate from off-diagonal exchange couplings in the microscopic Hamiltonian, establishing their relevance to other magnets with strong spin-orbit coupling.

Coupled acoustic-gravity field for dynamic evaluation of ion exchange with a single resin bead.

PubMed

Kanazaki, Takahiro; Hirawa, Shungo; Harada, Makoto; Okada, Tetsuo

2010-06-01

A coupled acoustic-gravity field is efficient for entrapping a particle at the position determined by its acoustic properties rather than its size. This field has been applied to the dynamic observation of ion-exchange reactions occurring in a single resin bead. The replacement of counterions in an ion-exchange resin induces changes in its acoustic properties, such as density and compressibility. Therefore, we can visually trace the advancement of an ion-exchange reaction as a time change in the levitation position of a resin bead entrapped in the field. Cation-exchange reactions occurring in resin beads with diameters of 40-120 microm are typically completed within 100-200 s. Ion-exchange equilibrium or kinetics is often evaluated with off-line chemical analyses, which require a batch amount of ion exchangers. Measurements with a single resin particle allow us to evaluate ion-exchange dynamics and kinetics of ions including those that are difficult to measure by usual off-line analyses. The diffusion properties of ions in resins have been successfully evaluated from the time change in the levitation positions of resin beads.

Ab-initio study of (Ga,Cr)N and (Ga,Mn)N DMSs: under hydrostatic pressure

NASA Astrophysics Data System (ADS)

Rani, Anita; Kumar, Ranjan

2018-03-01

The influence of hydrostatic pressure between 0-100 GPa on structural, electronic and magnetic properties of CrxGa1-xN and MnxGa1-xN (x = 0.25) diluted magnetic semiconductors has been studied. The calculations have been performed using DFT as implemented in code SIESTA. LDA + U as exchange-correlation (XC) potential have been used to study the parameters. Under external pressure, shifting in both valence band and conduction band energy levels from their actual positions has been observed, which lead to modification of electronic properties. Also, N0 α, s-d exchange constant and p-d exchange constants, N0 β have been calculated at different pressures. Both the compounds show half metallic nature at studied pressure range.

Esterification of palm fatty acid distillate with epychlorohydrin using cation exchange resin catalyst

NASA Astrophysics Data System (ADS)

Budhijanto, Budhijanto; Subagyo, Albertus F. P. H.

2017-05-01

Palm Fatty Acid Distillate (PFAD) is one of the wastes from the conversion of crude palm oil (CPO) into cooking oil. The PFAD is currently only utilized as the raw material for low grade soap and biofuel. To improve the economic value of PFAD, it was converted into monoglyceride by esterification process. Furthermore, the monoglyceride could be polymerized to form alkyd resin, which is a commodity of increasing importance. This study aimed to propose a kinetics model for esterification of PFAD with epichlorohydrin using cation exchange resin catalyst. The reaction was the first step from a series of reactions to produce the monoglyceride. In this study, the reaction between PFAD and epichlorohydirne was run in a stirred batch reactor. The stirrer was operated at a constant speed of 400 RPM. The reaction was carried out for 180 minutes on varied temperatures of 60°C, 70°C, 80°C, dan 90°C. Cation exchange resin was applied as solid catalysts. Analysis was conducted periodically by measuring the acid number of the samples, which was further used to calculate PFAD conversion. The data were used to determine the rate constants and the equilibrium constants of the kinetics model. The kinetics constants implied that the reaction was reversible and controlled by the intrinsic surface reaction. Despite the complication of the heterogeneous nature of the reaction, the kinetics data well fitted the elementary rate law. The effect of temperature on the equilibrium constants indicated that the reaction is exothermic.

Role of the antiferromagnetic pinning layer on spin wave properties in IrMn/NiFe based spin-valves

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

Gubbiotti, G., E-mail: gubbiotti@fisica.unipg.it; Tacchi, S.; Del Bianco, L.

2015-05-07

Brillouin light scattering (BLS) was exploited to study the spin wave properties of spin-valve (SV) type samples basically consisting of two 5 nm-thick NiFe layers (separated by a Cu spacer of 5 nm), differently biased through the interface exchange coupling with an antiferromagnetic IrMn layer. Three samples were investigated: a reference SV sample, without IrMn (reference); one sample with an IrMn underlayer (10 nm thick) coupled to the bottom NiFe film; one sample with IrMn underlayer and overlayer of different thickness (10 nm and 6 nm), coupled to the bottom and top NiFe film, respectively. The exchange coupling with the IrMn, causing the insurgence ofmore » the exchange bias effect, allowed the relative orientation of the NiFe magnetization vectors to be controlled by an external magnetic field, as assessed through hysteresis loop measurements by magneto-optic magnetometry. Thus, BLS spectra were acquired by sweeping the magnetic field so as to encompass both the parallel and antiparallel alignment of the NiFe layers. The BLS results, well reproduced by the presented theoretical model, clearly revealed the combined effects on the spin dynamic properties of the dipolar interaction between the two NiFe films and of the interface IrMn/NiFe exchange coupling.« less

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

Brillouin light scattering study of spin waves in NiFe/Co exchange spring bilayer films

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

Haldar, Arabinda; Banerjee, Chandrima; Laha, Pinaki

2014-04-07

Spin waves are investigated in Permalloy(Ni{sub 80}Fe{sub 20})/Cobalt(Co) exchange spring bilayer thin films using Brillouin light scattering (BLS) experiment. The magnetic hysteresis loops measured by magneto-optical Kerr effect show a monotonic decrease in coercivity of the bilayer films with increasing Py thickness. BLS study shows two distinct modes, which are modelled as Damon-Eshbach and perpendicular standing wave modes. Linewidths of the frequency peaks are found to increase significantly with decreasing Py layer thickness. Interfacial roughness causes to fluctuate exchange coupling at the nanoscale regimes and the effect is stronger for thinner Py films. A quantitative analysis of the magnon linewidthsmore » shows the presence of strong local exchange coupling field which is much larger compared to macroscopic exchange field.« less

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.

Land use affects the net ecosystem CO2 exchange and its components in mountain grasslands

PubMed Central

Schmitt, M.; Bahn, M.; Wohlfahrt, G.; Tappeiner, U.; Cernusca, A.

2011-01-01

Changes in land use and management have been strongly affecting mountain grassland, however, their effects on the net ecosystem exchange of CO2 (NEE) and its components have not yet been well documented. We analysed chamber-based estimates of NEE, gross primary productivity (GPP), ecosystem respiration (R) and light use efficiency (LUE) of six mountain grasslands differing in land use and management, and thus site fertility, for the growing seasons of 2002 to 2008. The main findings of the study are that: (1) land use and management affected seasonal NEE, GPP and R, which all decreased from managed to unmanaged grasslands; (2) these changes were explained by differences in leaf area index (LAI), biomass and leaf-area-independent changes that were likely related to photosynthetic physiology; (3) diurnal variations of NEE were primarily controlled by photosynthetically active photon flux density and soil and air temperature; seasonal variations were associated with changes in LAI; (4) parameters of light response curves were generally closely related to each other, and the ratio of R at a reference temperature/ maximum GPP was nearly constant across the sites; (5) similarly to our study, maximum GPP and R for other grasslands on the globe decreased with decreasing land use intensity, while their ratio remained remarkably constant. We conclude that decreasing intensity of management and, in particular, abandonment of mountain grassland lead to a decrease in NEE and its component processes. While GPP and R are generally closely coupled during most of the growing season, GPP is more immediately and strongly affected by land management (mowing, grazing) and season. This suggests that management and growing season length, as well as their possible future changes, may play an important role for the annual C balance of mountain grassland. PMID:23293657

Electronic structure of the Mn4OxCa cluster in the S0 and S2 states of the oxygen-evolving complex of photosystem II based on pulse 55Mn-ENDOR and EPR spectroscopy.

PubMed

Kulik, Leonid V; Epel, Boris; Lubitz, Wolfgang; Messinger, Johannes

2007-11-07

The heart of the oxygen-evolving complex (OEC) of photosystem II is a Mn4OxCa cluster that cycles through five different oxidation states (S0 to S4) during the light-driven water-splitting reaction cycle. In this study we interpret the recently obtained 55Mn hyperfine coupling constants of the S0 and S2 states of the OEC [Kulik et al. J. Am. Chem. Soc. 2005, 127, 2392-2393] on the basis of Y-shaped spin-coupling schemes with up to four nonzero exchange coupling constants, J. This analysis rules out the presence of one or more Mn(II) ions in S0 in methanol (3%) containing samples and thereby establishes that the oxidation states of the manganese ions in S0 and S2 are, at 4 K, Mn4(III, III, III, IV) and Mn4(III, IV, IV, IV), respectively. By applying a "structure filter" that is based on the recently reported single-crystal EXAFS data on the Mn4OxCa cluster [Yano et al. Science 2006, 314, 821-825] we (i) show that this new structural model is fully consistent with EPR and 55Mn-ENDOR data, (ii) assign the Mn oxidation states to the individual Mn ions, and (iii) propose that the known shortening of one 2.85 A Mn-Mn distance in S0 to 2.75 A in S1 [Robblee et al. J. Am. Chem. Soc. 2002, 124, 7459-7471] corresponds to a deprotonation of a mu-hydroxo bridge between MnA and MnB, i.e., between the outer Mn and its neighboring Mn of the mu3-oxo bridged moiety of the cluster. We summarize our results in a molecular model for the S0 --> S1 and S1 --> S2 transitions.

Measurement of Rate Constants for Homodimer Subunit Exchange Using Double Electron-Electron Resonance and Paramagnetic Relaxation Enhancements

PubMed Central

Yang, Yunhuang; Ramelot, Theresa A.; Ni, Shuisong; McCarrick, Robert M.; Kennedy, Michael A.

2013-01-01

Here, we report novel methods to measure rate constants for homodimer subunit exchange using double electron-electron resonance (DEER) electron paramagnetic resonance spectroscopy measurements and nuclear magnetic resonance spectroscopy based paramagnetic relaxation enhancement (PRE) measurements. The techniques were demonstrated using the homodimeric protein Dsy0195 from the strictly anaerobic bacterium Desulfitobacterium hafniense Y51. At specific times following mixing site-specific MTSL-labeled Dsy0195 with uniformly 15N-labeled Dsy0195, the extent of exchange was determined either by monitoring the decrease of MTSL-labeled homodimer from the decay of the DEER modulation depth or by quantifying the increase of MTSL-labeled/15N-labeled heterodimer using PREs. Repeated measurements at several time points following mixing enabled determination of the homodimer subunit dissociation rate constant, k−1;, which was 0.037 ± 0.005 min−1 derived from DEER experiments with a corresponding half-life time of 18.7 minutes. These numbers agreed with independent measurements obtained from PRE experiments. These methods can be broadly applied to protein-protein and protein-DNA complex studies. PMID:23180051

Assessing the performance of the Tran-Blaha modified Becke-Johnson exchange potential for optical constants of semiconductors in the ultraviolet-visible light region

NASA Astrophysics Data System (ADS)

Nakano, Kousuke; Sakai, Tomohiro

2018-01-01

We report on the performance of density functional theory (DFT) with the Tran-Blaha modified Becke-Johnson exchange potential and the random phase approximation dielectric function for optical constants of semiconductors in the ultraviolet-visible (UV-Vis) light region. We calculate optical bandgaps Eg, refractive indices n, and extinction coefficients k of 70 semiconductors listed in the Handbook of Optical Constants of Solids [(Academic Press, 1985), Vol. 1; (Academic Press, 1991), Vol. 2; and (Academic Press, 1998), Vol. 3] and compare the results with experimental values. The results show that the calculated bandgaps and optical constants agree well with the experimental values to within 0.440 eV for Eg, 0.246-0.299 for n, and 0.207-0.598 for k in root mean squared error (RMSE). The small values of the RMSEs indicate that the optical constants of semiconductors in the UV-Vis region can be quantitatively predicted even by a low-cost DFT calculation of this type.

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.

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.

Fractionation of whey proteins with high-capacity superparamagnetic ion-exchangers.

PubMed

Heebøll-Nielsen, Anders; Justesen, Sune F L; Thomas, Owen R T

2004-09-30

In this study we describe the design, preparation and testing of superparamagnetic anion-exchangers, and their use together with cation-exchangers in the fractionation of bovine whey proteins as a model study for high-gradient magnetic fishing. Adsorbents prepared by attachment of trimethyl amine to particles activated in sequential reactions with allyl bromide and N-bromosuccinimide yielded a maximum bovine serum albumin binding capacity of 156 mg g(-1) combined with a dissociation constant of 0.60 microM, whereas ion-exchangers created by linking polyethylene imine through superficial aldehydes bound up to 337 mg g(-1) with a dissociation constant of 0.042 microM. The latter anion-exchanger was selected for studies of whey protein fractionation. In these, crude bovine whey was treated with a superparamagnetic cation-exchanger to adsorb basic protein species, and the supernatant arising from this treatment was then contacted with the anion-exchanger. For both adsorbent classes of ion-exchanger, desorption selectivity was subsequently studied by sequentially increasing the concentration of NaCl in the elution buffer. In the initial cation-exchange step quantitative removal of lactoferrin (LF) and lactoperoxidase (LPO) was achieved with some simultaneous binding of immunoglobulins (Ig). The immunoglobulins were separated from the other two proteins by desorbing with a low concentration of NaCl (< or = 0.4 M), whereas lactoferrin and lactoperoxidase were co-eluted in significantly purer form, e.g. lactoperoxidase was purified 28-fold over the starting material, when the NaCl concentration was increased to 0.4-1 M. The anion-exchanger adsorbed beta-lactoglobulin (beta-LG) selectively allowing separation from the remaining protein.

Experimental design for estimating parameters of rate-limited mass transfer: Analysis of stream tracer studies

USGS Publications Warehouse

Wagner, Brian J.; Harvey, Judson W.

1997-01-01

Tracer experiments are valuable tools for analyzing the transport characteristics of streams and their interactions with shallow groundwater. The focus of this work is the design of tracer studies in high-gradient stream systems subject to advection, dispersion, groundwater inflow, and exchange between the active channel and zones in surface or subsurface water where flow is stagnant or slow moving. We present a methodology for (1) evaluating and comparing alternative stream tracer experiment designs and (2) identifying those combinations of stream transport properties that pose limitations to parameter estimation and therefore a challenge to tracer test design. The methodology uses the concept of global parameter uncertainty analysis, which couples solute transport simulation with parameter uncertainty analysis in a Monte Carlo framework. Two general conclusions resulted from this work. First, the solute injection and sampling strategy has an important effect on the reliability of transport parameter estimates. We found that constant injection with sampling through concentration rise, plateau, and fall provided considerably more reliable parameter estimates than a pulse injection across the spectrum of transport scenarios likely encountered in high-gradient streams. Second, for a given tracer test design, the uncertainties in mass transfer and storage-zone parameter estimates are strongly dependent on the experimental Damkohler number, DaI, which is a dimensionless combination of the rates of exchange between the stream and storage zones, the stream-water velocity, and the stream reach length of the experiment. Parameter uncertainties are lowest at DaI values on the order of 1.0. When DaI values are much less than 1.0 (owing to high velocity, long exchange timescale, and/or short reach length), parameter uncertainties are high because only a small amount of tracer interacts with storage zones in the reach. For the opposite conditions (DaI ≫ 1.0), solute exchange rates are fast relative to stream-water velocity and all solute is exchanged with the storage zone over the experimental reach. As DaI increases, tracer dispersion caused by hyporheic exchange eventually reaches an equilibrium condition and storage-zone exchange parameters become essentially nonidentifiable.

Multiscale Kinetic Modeling Reveals an Ensemble of Cl–/H+ Exchange Pathways in ClC-ec1 Antiporter

PubMed Central

2018-01-01

Despite several years of research, the ion exchange mechanisms in chloride/proton antiporters and many other coupled transporters are not yet understood at the molecular level. Here, we present a novel approach to kinetic modeling and apply it to ion exchange in ClC-ec1. Our multiscale kinetic model is developed by (1) calculating the state-to-state rate coefficients with reactive and polarizable molecular dynamics simulations, (2) optimizing these rates in a global kinetic network, and (3) predicting new electrophysiological results. The model shows that the robust Cl:H exchange ratio (2.2:1) can indeed arise from kinetic coupling without large protein conformational changes, indicating a possible facile evolutionary connection to chloride channels. The E148 amino acid residue is shown to couple chloride and proton transport through protonation-dependent blockage of the central anion binding site and an anion-dependent pKa value, which influences proton transport. The results demonstrate how an ensemble of different exchange pathways, as opposed to a single series of transitions, culminates in the macroscopic observables of the antiporter, such as transport rates, chloride/proton stoichiometry, and pH dependence. PMID:29332400

Entanglement of Electron Spins in Two Coupled Quantum Dots

NASA Astrophysics Data System (ADS)

Chen, Yuanzhen; Webb, Richard

2004-03-01

We study the entanglement of electron spins in a coupled quantum dots system at 70 mK. Two quantum dots are fabricated in a GaAs/AlGaAs heterostructure containing a high mobility 2-D electron gas. The two dots can be tuned independently and the electron spins in the dots are coupled through an exchange interaction between them. An exchange gate is used to vary the height and width of a potential barrier between the two dots, thus controlling the strength of the exchange interaction. Electrons are injected to the coupled dots by two independent DC currents and the output of the dots is incident on a beam splitter, which introduces quantum interferences. Cross-correlations of the shot noise of currents from the two output channels are measured and compared with theory (1). *Work supported by LPS and ARDA under MDA90401C0903 and NSF under DMR 0103223. (1) Burkard, Loss, & Sukhorukov, Phys. Rev. B61, R16303 (2000).

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).

Anatomy of the magnetic catalysis by renormalization-group method

NASA Astrophysics Data System (ADS)

Hattori, Koichi; Itakura, Kazunori; Ozaki, Sho

2017-12-01

We first examine the scaling argument for a renormalization-group (RG) analysis applied to a system subject to the dimensional reduction in strong magnetic fields, and discuss the fact that a four-Fermi operator of the low-energy excitations is marginal irrespective of the strength of the coupling constant in underlying theories. We then construct a scale-dependent effective four-Fermi interaction as a result of screened photon exchanges at weak coupling, and establish the RG method appropriately including the screening effect, in which the RG evolution from ultraviolet to infrared scales is separated into two stages by the screening-mass scale. Based on a precise agreement between the dynamical mass gaps obtained from the solutions of the RG and Schwinger-Dyson equations, we discuss an equivalence between these two approaches. Focusing on QED and Nambu-Jona-Lasinio model, we clarify how the properties of the interactions manifest themselves in the mass gap, and point out an importance of respecting the intrinsic energy-scale dependences in underlying theories for the determination of the mass gap. These studies are expected to be useful for a diagnosis of the magnetic catalysis in QCD.

Spin-orbit torque in a thin film of the topological insulator Bi2Se3: Crossover from the ballistic to diffusive regime

NASA Astrophysics Data System (ADS)

Ren, Y. J.; Deng, W. Y.; Geng, H.; Shen, R.; Shao, L. B.; Sheng, L.; Xing, D. Y.

2017-12-01

The spin-orbit torque provides an efficient method for switching the direction of a magnetization by using an electric field. Owing to the spin-orbit coupling, when an electric field is applied, a nonequilibrium spin density is generated, which exerts a torque on the local magnetization. Here, we investigate the spin-orbit torque in a thin film of topological insulator \\text{Bi}2\\text{Se}3 based upon a Boltzmann equation, with proper boundary conditions, which is applicable from the ballistic regime to the diffusive regime. It is shown that due to the spin-momentum interlocking of the electron surface states, the magnitude of the field-like torque is simply in linear proportion to the longitudinal electrical current. For a fixed electric field, the spin-orbit torque is proportional to the sample length in the ballistic limit, and saturates to a constant in the diffusive limit. The dependence of the torque on the magnetization direction and exchange coupling strength is also studied. Our theory may offer useful guidance for experimental investigations of the spin-orbit torque in finite-size systems.

Structural and magnetic investigations of single-crystalline neodymium zirconate pyrochlore Nd2Zr2O7

NASA Astrophysics Data System (ADS)

Hatnean, M. Ciomaga; Lees, M. R.; Petrenko, O. A.; Keeble, D. S.; Balakrishnan, G.; Gutmann, M. J.; Klekovkina, V. V.; Malkin, B. Z.

2015-05-01

We report structural and magnetic properties studies of large high-quality single crystals of the frustrated magnet Nd2Zr2O7 . Powder x-ray diffraction analysis confirms that Nd2Zr2O7 adopts the pyrochlore structure. Room-temperature x-ray diffraction and time-of-flight neutron-scattering experiments show that the crystals are stoichiometric in composition with no measurable site disorder. The temperature dependence of the magnetic susceptibility shows no magnetic ordering at temperatures down to 0.5 K. Fits to the magnetic susceptibility data using a Curie-Weiss law reveal a ferromagnetic coupling between the Nd moments. Magnetization versus field measurements show a local Ising anisotropy along the <111 > axes of the Nd3 + ions in the ground state. Specific heat versus temperature measurements in zero applied magnetic field indicate the presence of a thermal anomaly below T ˜7 K, but no evidence of magnetic ordering is observed down to 0.5 K. The experimental temperature dependence of the single-crystal bulk dc susceptibility and isothermal magnetization are analyzed using crystal field theory and the crystal field parameters and exchange coupling constants determined.

Antiferromagnetic exchange coupling measurements on single Co clusters

NASA Astrophysics Data System (ADS)

Wernsdorfer, W.; Leroy, D.; Portemont, C.; Brenac, A.; Morel, R.; Notin, L.; Mailly, D.

2009-03-01

We report on single-cluster measurements of the angular dependence of the low-temperature ferromagnetic core magnetization switching field in exchange-coupled Co/CoO core-shell clusters (4 nm) using a micro-bridge DC superconducting quantum interference device (μ-SQUID). It is observed that the coupling with the antiferromagnetic shell induces modification in the switching field for clusters with intrinsic uniaxial anisotropy depending on the direction of the magnetic field applied during the cooling. Using a modified Stoner-Wohlfarth model, it is shown that the core interacts with two weakly coupled and asymmetrical antiferromagnetic sublattices. Ref.: C. Portemont, R. Morel, W. Wernsdorfer, D. Mailly, A. Brenac, and L. Notin, Phys. Rev. B 78, 144415 (2008)

Kinetic Monte Carlo simulations of thermally activated magnetization reversal in dual-layer Exchange Coupled Composite recording media

NASA Astrophysics Data System (ADS)

Plumer, M. L.; Almudallal, A. M.; Mercer, J. I.; Whitehead, J. P.; Fal, T. J.

The kinetic Monte Carlo (KMC) method developed for thermally activated magnetic reversal processes in single-layer recording media has been extended to study dual-layer Exchange Coupled Composition (ECC) media used in current and next generations of disc drives. The attempt frequency is derived from the Langer formalism with the saddle point determined using a variant of Bellman Ford algorithm. Complication (such as stagnation) arising from coupled grains having metastable states are addressed. MH-hysteresis loops are calculated over a wide range of anisotropy ratios, sweep rates and inter-layer coupling parameter. Results are compared with standard micromagnetics at fast sweep rates and experimental results at slow sweep rates.

Calculation of individual isotope equilibrium constants for geochemical reactions

USGS Publications Warehouse

Thorstenson, D.C.; Parkhurst, D.L.

2004-01-01

Theory is derived from the work of Urey (Urey H. C. [1947] The thermodynamic properties of isotopic substances. J. Chem. Soc. 562-581) to calculate equilibrium constants commonly used in geochemical equilibrium and reaction-transport models for reactions of individual isotopic species. Urey showed that equilibrium constants of isotope exchange reactions for molecules that contain two or more atoms of the same element in equivalent positions are related to isotope fractionation factors by ?? = (Kex)1/n, where n is the number of atoms exchanged. This relation is extended to include species containing multiple isotopes, for example 13C16O18O and 1H2H18O. The equilibrium constants of the isotope exchange reactions can be expressed as ratios of individual isotope equilibrium constants for geochemical reactions. Knowledge of the equilibrium constant for the dominant isotopic species can then be used to calculate the individual isotope equilibrium constants. Individual isotope equilibrium constants are calculated for the reaction CO2g = CO2aq for all species that can be formed from 12C, 13C, 16O, and 18O; for the reaction between 12C18 O2aq and 1H218Ol; and among the various 1H, 2H, 16O, and 18O species of H2O. This is a subset of a larger number of equilibrium constants calculated elsewhere (Thorstenson D. C. and Parkhurst D. L. [2002] Calculation of individual isotope equilibrium constants for implementation in geochemical models. Water-Resources Investigation Report 02-4172. U.S. Geological Survey). Activity coefficients, activity-concentration conventions for the isotopic variants of H2O in the solvent 1H216Ol, and salt effects on isotope fractionation have been included in the derivations. The effects of nonideality are small because of the chemical similarity of different isotopic species of the same molecule or ion. The temperature dependence of the individual isotope equilibrium constants can be calculated from the temperature dependence of the fractionation factors. The derivations can be extended to calculation of individual isotope equilibrium constants for ion pairs and equilibrium constants for isotopic species of other chemical elements. The individual isotope approach calculates the same phase isotopic compositions as existing methods, but also provides concentrations of individual species, which are needed in calculations of mass-dependent effects in transport processes. The equilibrium constants derived in this paper are used to calculate the example of gas-water equilibrium for CO2 in an acidic aqueous solution. ?? 2004 Elsevier Ltd.

Electron transfer reactivity of the aqueous iron(IV)–oxo complex. Outer-sphere vs proton-coupled electron transfer

DOE PAGES

Bataineh, Hajem; Pestovsky, Oleg; Bakac, Andreja

2016-06-18

Here, the kinetics of oxidation of organic and inorganic reductants by aqueous iron(IV) ions, Fe IV(H 2O) 5O 2+ (hereafter Fe IV aqO 2+), are reported. The substrates examined include several water-soluble ferrocenes, hexachloroiridate(III), polypyridyl complexes M(NN) 3 2+ (M = Os, Fe and Ru; NN = phenanthroline, bipyridine and derivatives), HABTS–/ABTS 2–, phenothiazines, Co II(dmgBF 2) 2, macrocyclic nickel(II) complexes, and aqueous cerium(III). Most of the reductants were oxidized cleanly to the corresponding one-electron oxidation products, with the exception of phenothiazines which produced the corresponding oxides in a single-step reaction, and polypyridyl complexes of Fe(II) and Ru(II) that generatedmore » ligand-modified products. Fe IV aqO 2+ oxidizes even Ce(III) (E 0 in 1 M HClO 4 = 1.7 V) with a rate constant greater than 10 4 M –1 s –1. In 0.10 M aqueous HClO 4 at 25 °C, the reactions of Os(phen) 3 2+ (k = 2.5 × 10 5 M –1 s –1), IrCl 6 3– (1.6 × 10 6), ABTS 2– (4.7 × 10 7), and Fe(cp)(C 5H 4CH 2OH) (6.4 × 10 7) appear to take place by outer sphere electron transfer (OSET). The rate constants for the oxidation of Os(phen) 3 2+ and of ferrocenes remained unchanged in the acidity range 0.05 < [H+] < 0.10 M, ruling out prior protonation of Fe IV aqO 2+ and further supporting the OSET assignment. A fit to Marcus cross-relation yielded a composite parameter (log k 22 + E 0 Fe/0.059) = 17.2 ± 0.8, where k 22 and E 0 Fe are the self-exchange rate constant and reduction potential, respectively, for the Fe IV aqO 2+/Fe III aqO + couple. Comparison with literature work suggests k 22 < 10 –5 M –1 s –1 and thus E 0(Fe IV aqO 2+/Fe III aqO +) > 1.3 V. For proton-coupled electron transfer, the reduction potential is estimated at E 0 (Fe IV aqO 2+, H +/Fe III aqOH 2+) ≥ 1.95 V.« less

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.

Coupling molecular spin centers to microwave resonators: steps towards the implementation of molecular qubits for hybrid quantum circuits

NASA Astrophysics Data System (ADS)

Bonizzoni, Claudio; Ghirri, Alberto; Affronte, Marco

Hybrid spin-photons quantum bits can be obtained under strong coupling regime between microwave photons and a spin ensemble, where coherent exchange of photons is realized. Molecular spins systems, thanks to their tailorable magnetic properties, are retained promising candidates for hybrid qubits. We present an experimental study of the coupling regimes between a high critical temperature YBCO superconducting resonator and different molecular spin ensembles. Three mononuclear compounds, (PPh4)2[Cu(mnt)2], [ErPc2]-TBA+ , Dy(trensal) and two organic radicals, DPPH and PyBTM, are studied. Strong coupling is found in radicals thanks to exchange narrowing. Possible strategies to achieve strong coupling with mononuclear compounds are discussed, and several hints in the design of molecular spins are given.

Mutual interactions of redox couples via electron exchange in silicate melts - Models for geochemical melt systems

NASA Technical Reports Server (NTRS)

Schreiber, Henry D.; Merkel, Robert C., Jr.; Schreiber, V. Lea; Balazs, G. Bryan

1987-01-01

The mutual interactions via electron exchange of redox couples in glass-forming melts were investigated both theoretically and experimentally. A thermodynamic approach for considering the mutual interactions leads to conclusion that the degree of mutual interaction in the melt should be proportional in part to the difference in relative reduction potentials of the interacting redox couples. Experimental studies verify this conclusion for numerous redox couples in several composition/temperature/oxygen fugacity regimes. Geochemical systems simultaneously possess many potentially multivalent elements; the stabilized redox states in the resulting magmas can be explained in part by mutual interactions and by redox buffering through the central Fe(III)- Fe(II) couples in the melts. The significance of these results for basaltic magmas of the earth, moon, and meteorites is addressed.

Dynamic Monitoring of Blood-Brain Barrier Integrity using Water Exchange Index (WEI) During Mannitol and CO2 Challenges in Mouse Brain

PubMed Central

Huang, Shuning; Farrar, Christian T.; Dai, Guangping; Kwon, Seon Joo; Bogdanov, Alexei A.; Rosen, Bruce R.; Kim, Young R.

2012-01-01

The integrity of the blood-brain barrier (BBB) is critical to normal brain function. Traditional techniques for assessing BBB disruption rely heavily on the spatiotemporal analysis of extravasating contrast agents. But such methods based on the leakage of relatively large molecules are not suitable to detect subtle BBB impairment or to perform repeated measurements in a short time frame. Quantification of the water exchange rate constant (WER) across the BBB using strictly intravascular contrast agents could provide a much more sensitive method for quantifying the BBB integrity. For estimating the WER, we have recently devised a powerful new method using a water exchange index (WEI) biomarker and demonstrated BBB disruption in an acute stroke model. Here we confirm that the WEI is sensitive to even very subtle changes in the integrity of the BBB caused by (1) systemic hypercapnia and (2) low doses of a hyperosmolar solution. In addition, we have examined the sensitivity and accuracy of the WEI as a biomarker of the WER using computer simulation. In particular, the dependence of the WEI-WER relation on changes in vascular blood volume, T1 relaxation of cellular magnetization, and transcytolemmal water exchange was explored. The simulated WEI was found to vary linearly with the WER for typically encountered exchange rate constants (1–4 Hz) regardless of the blood volume. However, for very high WER (>5 Hz) the WEI became progressively more insensitive to increasing WER. The incorporation of transcytolemmal water exchange, using a three-compartment tissue model, helped to extend the linear WEI regime to slightly higher WER, but had no significant effect for most physiologically important water exchange rate constants (WER<4 Hz). Variation in the cellular T1 had no effect on the WEI. Using both theoretical and experimental approaches, our study validates the utility of the WEI biomarker for monitoring BBB integrity. PMID:23055278

An NMR-based quenched hydrogen exchange investigation of model amyloid fibrils formed by cold shock protein A.

PubMed

Alexandrescu, A T

2001-01-01

Acid-denatured cold shock protein A (CspA) self-assembles into polymers with properties typical of amyloid fibrils. In the present work, a quenched hydrogen exchange experiment was used to probe the interactions of CspA fibrils with solvent. Exchange was initiated by incubating suspensions of fibrils in D2O, and quenched by flash freezing. Following lyophilization, exchange-quenched samples were dissolved in 90% DMSO/10% D2O, giving DMSO-denatured monomers. Intrinsic exchange rates for denatured CspA in 90% DMSO/10% D2O (pH* 4.5) were sufficiently slow (approximately 1 x 10(-3) min-1) to enable quantification of NMR signal intensity decays due to H/D exchange in the fibrils. Hydrogen exchange rate constants for CspA fibrils were found to vary less than 3-fold from a mean value of 5 x 10(-5) min-1. The uniformity of rate constants suggests that exchange is in the EX1 limit, and that the mechanism of exchange involves a cooperative dissociation of CspA monomers from fibrils, concomitant with unfolding. Previous studies indicated that the highest protection factors in native CspA are approximately 10(3), and that protection factors for the acid-denatured monomer precursors of CspA fibrils are close to unity. Because exchange in is in the EX1 regime, it is only possible to place a lower limit of at least 10(5) on protection factors in CspA fibrils. The observation that all amide protons are protected from exchange indicates that the entire CspA polypeptide chain is structured in the fibrils.

Magnonic waveguide based on exchange-spring magnetic structure

NASA Astrophysics Data System (ADS)

Wang, Lixiang; Gao, Leisen; Jin, Lichuan; Liao, Yulong; Wen, Tianlong; Tang, Xiaoli; Zhang, Huaiwu; Zhong, Zhiyong

2018-05-01

A soft/hard exchange-spring coupled bilayer magnetic structure is proposed to obtain a narrow channel for spin-wave propagation. Micromagnetic simulations show that broad-band Damon-Eshbach geometry spin waves are strongly constrained within the channel and propagate effectively with a high group velocity. The beam width of the bound spin waves is almost independent from the frequency and is smaller than 24nm. Two side spin beams appearing at the low-frequency excitation are demonstrated to be coupled with the channel spins by dipole-dipole interaction. In contrast to a domain wall, the channel formed by exchange-spring coupling is easier to be realized in experimental scenarios and holds stronger immunity to surroundings. This work is expected to open new possibilities for energy-efficient spin-wave guiding as well as to help shape the field of beam magnonics.

The thermal stability of magnetically exchange coupled MnBi/FeCo composites at electric motor working temperature

NASA Astrophysics Data System (ADS)

Cheng, Ye; Wang, Hongying; Li, Zhigang; Liu, Wanhui; Bao, Ilian

2018-04-01

The magnetically exchange coupled MnBi/FeCo composites were synthesized through a magnetic self-assembly process. The MnBi/FeCo composites were then hot pressed in a magnetic field to form magnets. The thermal stability of the magnets were tested by annealing at electric motor working temperature of 200 °C for 20, 40 and 60 h, respectively. It was found that after heating for 20 h, there was negligible change in its hysteresis loop. However, when the heating time was increased 40 and 60 h, the magnetic hysteresis loops presented two-phase magnetic behaviors, and the maximum energy products of the magnet were decreased. This research showed that the magnetically exchange coupled MnBi/FeCo composites had low thermal stability at electric motor working temperature.

Inelastic Neutron Scattering and Magnetisation Investigation of an Exchange-Coupled Dy2 SMM

NASA Astrophysics Data System (ADS)

Baker, Michael L.; Zhang, Qing; Sarachik, Myriam P.; Kent, Andrew D.; Chen, Yizhang; Butch, Nicholas; Pineda, Eufemio M.; McInnes, Eric

The strong spin orbit coupling and weak crystal field energies of simple exchange-coupled rare earth SMMs makes the precise evaluation of their magnetic properties nontrivial. Here we report a detailed investigation of the single molecule magnet hqH2Dy2(hq)4(NO3)3MeOH. Inelastic neutron scattering is used to obtain direct access to several low energy crystal field excitations. The INS results display several features that are not found in earlier FIR absorption experiments, while other features found in the latter are absent. Based on the effective point charge model, numerical calculations are currently underway to resolve these apparent discrepancies using complementary magnetisation measurements to resolve the exchange between Dy ions. Work supported by ARO W911NF-13-1-1025 (CCNY) and NSF-DMR-1309202 (NYU).

Exchangers man the pumps: Functional interplay between proton pumps and proton-coupled Ca exchangers.

PubMed

Barkla, Bronwyn J; Hirschi, Kendal D; Pittman, Jon K

2008-05-01

Tonoplast-localised proton-coupled Ca(2+) transporters encoded by cation/H(+)exchanger (CAX) genes play a critical role in sequestering Ca(2+) into the vacuole. These transporters may function in coordination with Ca(2+) release channels, to shape stimulus-induced cytosolic Ca(2+) elevations. Recent analysis of Arabidopsis CAX knockout mutants, particularly cax1 and cax3, identified a variety of phenotypes including sensitivity to abiotic stresses, which indicated that these transporters might play a role in mediating the plant's stress response. A common feature of these mutants was the perturbation of H(+)-ATPase activity at both the tonoplast and the plasma membrane, suggesting a tight interplay between the Ca(2+)/H(+) exchangers and H(+) pumps. We speculate that indirect regulation of proton flux by the exchangers may be as important as the direct regulation of Ca(2+) flux. These results suggest cautious interpretation of mutant Ca(2+)/H(+) exchanger phenotypes that may be due to either perturbed Ca(2+) or H(+) transport.

Negative exchange interactions in coupled few-electron quantum dots

NASA Astrophysics Data System (ADS)

Deng, Kuangyin; Calderon-Vargas, F. A.; Mayhall, Nicholas J.; Barnes, Edwin

2018-06-01

It has been experimentally shown that negative exchange interactions can arise in a linear three-dot system when a two-electron double quantum dot is exchange coupled to a larger quantum dot containing on the order of one hundred electrons. The origin of this negative exchange can be traced to the larger quantum dot exhibiting a spin tripletlike rather than singletlike ground state. Here we show using a microscopic model based on the configuration interaction (CI) method that both tripletlike and singletlike ground states are realized depending on the number of electrons. In the case of only four electrons, a full CI calculation reveals that tripletlike ground states occur for sufficiently large dots. These results hold for symmetric and asymmetric quantum dots in both Si and GaAs, showing that negative exchange interactions are robust in few-electron double quantum dots and do not require large numbers of electrons.

Numerical simulation of the world ocean circulation

NASA Technical Reports Server (NTRS)

Takano, K.; Mintz, Y.; Han, Y. J.

1973-01-01

A multi-level model, based on the primitive equations, is developed for simulating the temperature and velocity fields produced in the world ocean by differential heating and surface wind stress. The model ocean has constant depth, free slip at the lower boundary, and neglects momentum advection; so that there is no energy exchange between the barotropic and baroclinic components of the motion, although the former influences the latter through temperature advection. The ocean model was designed to be coupled to the UCLA atmospheric general circulation model, for the study of the dynamics of climate and climate changes. But here, the model is tested by prescribing the observed seasonally varying surface wind stress and the incident solar radiation, the surface air temperature and humidity, cloudiness and the surface wind speed, which, together with the predicted ocean surface temperature, determine the surface flux of radiant energy, sensible heat and latent heat.

DD production and their interactions

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

Liu Yanrui; Oka, Makoto; Takizawa, Makoto

2010-07-01

S- and P-wave DD scatterings are studied in a meson exchange model with the coupling constants obtained in the heavy quark effective theory. With the extracted P-wave phase shifts and the separable potential approximation, we include the DD rescattering effect and investigate the production process e{sup +}e{sup -{yields}}DD. We find that it is difficult to explain the anomalous line shape observed by the BES Collaboration with this mechanism. Combining our model calculation and the experimental measurement, we estimate the upper limit of the nearly universal cutoff parameter to be around 2 GeV. With this number, the upper limits of themore » binding energies of the S-wave DD and BB bound states are obtained. Assuming that the S-wave and P-wave interactions rely on the same cutoff, our study provides a way of extracting the information about S-wave molecular bound states from the P-wave meson pair production.« less

Magnetic properties of epitaxial bismuth ferrite-garnet mono- and bilayers

NASA Astrophysics Data System (ADS)

Semuk, E. Yu.; Berzhansky, V. N.; Prokopov, A. R.; Shaposhnikov, A. N.; Karavainikov, A. V.; Salyuk, O. Yu.; Golub, V. O.

2015-11-01

Magnetic properties of Bi1.5Gd1.5Fe4.5Al0.5O12 (84 nm) and Bi2.8Y0.2Fe5O12 (180 nm) films epitaxially grown on gallium-gadolinium garnet (GGG) single crystal (111) substrate as well as Bi1.5Gd1.5Fe4.5Al0.5O12/Bi2.8Y0.2Fe5O12 bilayer were investigated using ferromagnetic resonance technique. The mismatch of the lattice parameters of substrate and magnetic layers leads to formation of adaptive layers which affect on the high order anisotropy constant of the films but practically do not affect on uniaxial perpendicular magnetic anisotropy The magnetic properties of the bilayer film were explained in supposition of strong exchange coupling between magnetic layers taking into account film-film and film-substrate elastic interaction.

Nonperturbative derivation of the interaction potential of static nucleons

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

Izmailov, A.F.; Kessel', A.R.; Fainberg, V.Y.

1989-05-01

A new approach is used to calculate the interaction potential of nucleons which describes virtual processes of exchange of scalar and pseudoscalar mesons in all orders in the nucleon{endash}meson local coupling constant. The theory contains a natural parameter---a limiting momentum {ital p}{sub {ital m}}. The nucleon{endash}nucleon potential of scalar mesodynamics for various values of {ital p}{sub {ital m}} reproduces accurately the well known phenomenological potentials, such as the Hamada{endash}Johnston potential, the Reid soft-core potential, and the de Toureil{endash}Sprung supersoft-core potential.{sup 15} In pseudoscalar mesodynamics, it has been possible to reproduce completely the behavior of the empirical tensor potential. The shapemore » of the central potential at all distances is reproduced in the states {tau}=0, {sigma}=0 and {tau}=0, {sigma}=1, and at intermediate and large distances in the states {tau}=1, {sigma}=0 and {tau}=1, {sigma}=1.« less

Pumped two-phase heat transfer loop

NASA Technical Reports Server (NTRS)

Edelstein, Fred

1988-01-01

A pumped loop two-phase heat transfer system, operating at a nearly constant temperature throughout, includes several independently operating grooved capillary heat exchanger plates supplied with working fluid through independent flow modulation valves connected to a liquid supply line, a vapor line for collecting vapor from the heat exchangers, a condenser between the vapor and the liquid lines, and a fluid circulating pump between the condenser and the heat exchangers.

Pumped two-phase heat transfer loop

NASA Technical Reports Server (NTRS)

Edelstein, Fred (Inventor)

1987-01-01

A pumped loop two-phase heat transfer system, operating at a nearly constant temperature throughout, includes a plurality of independently operating grooved capillary heat exchanger plates supplied with working fluid through independent flow modulation valves connected to a liquid supply line, a vapor line for collecting vapor from the heat exchangers, a condenser between the vapor and the liquid lines, and a fluid circulating pump between the condenser and the heat exchangers.

Crassulacean Acid Metabolism in the Epiphyte Tillandsia usneoides L. (Spanish Moss) 1

PubMed Central

Martin, Craig E.; Siedow, James N.

1981-01-01

Patterns of CO2 exchange in Spanish moss under various experimental conditions were measured using an infrared gas analysis system. Plants were collected from a study site in North Carolina and placed in a gas exchange chamber for several days of continuous measurements. No substantial seasonal effects on CO2 exchange were observed. High rates of nocturnal CO2 uptake were observed under day/night temperature regimes of 25/10, 25/15, 25/20, 30/20, and 35/20 C; however, daytime temperatures of 40 C eliminated nighttime CO2 uptake and a nighttime temperature of 5 C eliminated nocturnal CO2 uptake, regardless of day temperature. Constant chamber conditions also inhibited nocturnal CO2 uptake. Constant high relative humidity (RH) slightly stimulated CO2 uptake while low nighttime RH reduced nocturnal CO2 uptake. Reductions in daytime irradiance to approximately 25% full sunlight had no effect on CO2 exchange. Continuous darkness resulted in continuous CO2 loss by the plants, but a CO2 exchange pattern similar to normal day/night conditions was observed under constant illumination. High tissue water content inhibited CO2 uptake. Wetting of the tissue at any time of day or night resulted in net CO2 loss. Abrupt increases in temperature or decreases in RH resulted in sharp decreases in net CO2 uptake. The results indicate that Spanish moss is tolerant of a wide range of temperatures, irradiances, and water contents. They also indicate that high nighttime RH is a prerequisite for high rates of CO2 uptake. PMID:16661912

Loop Heat Pipe Operation with Thermoelectric Converters and Coupling Blocks

NASA Technical Reports Server (NTRS)

Ku, Jentung; Nagano, Hosei

2007-01-01

This paper presents theoretical and experimental studies on using thermoelectric converters (TECs) and coupling blocks to control the operating temperature of a miniature loop heat pipes (MLHP). The MLHP has two parallel evaporators and two parallel condensers, and each evaporator has its own integral compensation chamber (CC). A TEC is attached to each CC, and connected to the evaporator via a copper thermal strap. The TEC can provide both heating and cooling to the CC, therefore extending the LHP operating temperature over a larger range of the evaporator heat load. A bi-polar power supply is used for the TEC operation. The bipolar power supply automatically changes the direction of the current to the TEC, depending on whether the CC requires heating or cooling, to maintain the CC temperature at the desired set point. The TEC can also enhance the startup success by maintaining a constant CC temperature during the start-up transient. Several aluminum coupling blocks are installed between the vapor line and liquid line. The coupling blocks serve as a heat exchanger which preheats the cold returning liquid so as to reduce the amount of liquid subcooling, and hence the power required to maintain the CC at the desired set point temperature. This paper focuses on the savings of the CC control heater power afforded by the TECs when compared to traditional electric heaters. Tests were conducted by varying the evaporator power, the condenser sink temperature, the CC set point temperature, the number of coupling blocks, and the thermal conductance of the thermal strap. Test results show that the TECs are able to control the CC temperature within k0.5K under all test conditions, and the required TEC heater power is only a fraction of the required electric heater power.

New Trends in Magnetic Exchange Bias

NASA Astrophysics Data System (ADS)

Mougin, Alexandra; Mangin, Stéphane; Bobo, Jean-Francois; Loidl, Alois

2005-05-01

The study of layered magnetic structures is one of the hottest topics in magnetism due to the growing attraction of applications in magnetic sensors and magnetic storage media, such as random access memory. For almost half a century, new discoveries have driven researchers to re-investigate magnetism in thin film structures. Phenomena such as giant magnetoresistance, tunneling magnetoresistance, exchange bias and interlayer exchange coupling led to new ideas to construct devices, based not only on semiconductors but on a variety of magnetic materials Upon cooling fine cobalt particles in a magnetic field through the Néel temperature of their outer antiferromagnetic oxide layer, Meiklejohn and Bean discovered exchange bias in 1956. The exchange bias effect through which an antiferromagnetic AF layer can cause an adjacent ferromagnetic F layer to develop a preferred direction of magnetization, is widely used in magnetoelectronics technology to pin the magnetization of a device reference layer in a desired direction. However, the origin and effects due to exchange interaction across the interface between antiferromagneic and ferromagnetic layers are still debated after about fifty years of research, due to the extreme difficulty associated with the determination of the magnetic interfacial structure in F/AF bilayers. Indeed, in an AF/F bilayer system, the AF layer acts as “the invisible man” during conventional magnetic measurements and the presence of the exchange coupling is evidenced indirectly through the unusual behavior of the adjacent F layer. Basically, the coercive field of the F layer increases in contact with the AF and, in some cases, its hysteresis loop is shifted by an amount called exchange bias field. Thus, AF/F exchange coupling generates a new source of anisotropy in the F layer. This induced anisotropy strongly depends on basic features such as the magnetocrystalline anisotropy, crystallographic and spin structures, defects, domain patterns etc of the constituant layers. The spirit of this topical issue is, for the first time, to gather and survey recent and original developments, both experimental and theoretical, which bring new insights into the physics of exchange bias. It has been planned in relation with an international workshop exclusively devoted to exchange bias, namely IWEBMN’04 (International Workshop on Exchange Bias in Magnetic Nanostructures) that took place in Anglet, in the south west of France, from 16th to 18th September 2004. The conference gathered worldwide researchers in the area, both experimentalists and theoreticians. Several research paths are particularly active in the field of magnetic exchange coupling. The conference, as well as this topical issue, which was also open to contributions from scientists not participating in the conference, has been organized according to the following principles: 1. Epitaxial systems: Since the essential behavior of exchange bias critically depends on the atomic-level chemical and spin structure at the interface between the ferromagnetic and antiferromagnetic components, epitaxial AF/F systems in which the quality of the interface and the crystalline coherence are optimized and well known are ideal candidates for a better understanding of the underlying physics of exchange bias. The dependence of exchange bias on the spin configurations at the interfaces can be accomplished by selecting different crystallographic orientations. The role of interface roughness can also be understood from thin-film systems by changing the growth parameters, and correlations between the interface structure and exchange bias can be made, as reported in this issue. 2. Out-of-plane magnetized systems: While much important work has been devoted to the study of structures with in-plane magnetization, little has been done on the study of exchange bias and exchange coupling in samples with out-of-plane magnetization. Some systems can exhibit either in-plane or out-of-plane exchange bias, depending on the field cooling direction. This is of particular interest since it allows probing of the three-dimensional spin structure of the AF layer. The interface magnetic configuration is extremely important in the perpendicular geometry, as the short-range exchange coupling competes with a long-range dipolar interaction; the induced uniaxial anisotropy must overcome the demagnetization energy to establish perpendicular anisotropy films. Those new studies are of primary importance for the magnetic media industry as perpendicular recording exhibits potential for strongly increased storage densities. 3. Parameters tuning exchange bias in polycrystalline samples and magnetic configurations: Different parameters can be used to tune the exchange bias coupling in polycrystalline samples similar to those used in devices. Particularly fascinating aspects are the questions of the appearance of exchange bias or coercivity in ferromagnet/antiferromagnet heterostructures, and its relation to magnetic configurations formed on either side of the interface. Several papers report on either growth choices or post preparation treatments that enable tuning of the exchange bias in bilayers. The additional complexity and novel features of the exchange coupled interface make the problem particularly rich. 4. Dynamics and magnetization reversal: Linear response experiments, such as ferromagnetic resonance, have been used with great success to identify interface, surface anisotropies and interlayer exchange in multilayer systems. The exchange bias structure is particularly well suited to study because interface driven changes in the spin wave frequencies in the ferromagnet can be readily related to interlayer exchange and anisotropy parameters associated with the antiferromagnet. Because the exchange bias is intimately connected with details of the magnetization process during reversal and the subsequent formation of hysteresis, considerations of time dependence and irreversible processes are also relevant. Thermal processes like the training effect manifesting itself in changes in the hysteretic characteristics depending on magnetic history can lead to changes in the magnetic configurations. This section contains an increasing number of investigations of dynamics in exchange bias coupled bilayers, and in particular those of the intriguing asymmetric magnetization reversal in both branches of a hysteresis loop. The Editors of the topical issue: Alexandra Mougin Laboratoire de Physique des Solides, UMR CNRS 8502, Université Paris Sud, F-91405 Orsay, France Stéphane Mangin Laboratoire de Physique des Matériaux, UMR CNRS 7556, Université Henri Poincaré, F-54506 Nancy, France Jean-Francois Bobo Laboratoire de Physique de la Matière Condensée - NMH, FRE 2686 CNRS ONERA, 2 avenue Edouard Belin, F-31400 Toulouse, France Alois Loidl Experimentalphysik V, EKM, Institut für Physik, Universität Augsburg, Universitätsstrasse 1, D-86135, Augsburg, Germany

Exchange bias for core/shell magnetic nanoparticles

NASA Astrophysics Data System (ADS)

Lemos, C. G. O.; Figueiredo, W.; Santos, M.

2015-09-01

We study the properties of a finite magnetic system to model a magnetic nanoparticle, which is formed by a reduced number of magnetic dipole moments due to the spin of the atoms. The nanoparticle is of the type core/shell where the shell is formed by spins interacting through an antiferromagnetic exchange coupling while for the spins belonging to the core the coupling is ferromagnetic. The interaction between the spins at the interface core/shell can be either ferro or antiferromagnetic. To describe the states of the spins we used the XY model in which the spins are considered as continuous variables, free to point in any direction of the xy plane. We also consider a magnetocrystalline anisotropy, exchange anisotropy and the Zeeman effect. Our model is studied in a lattice with square symmetry, using the Monte Carlo method along with the Metropolis prescription. The results show that in the absence of an external magnetic field and exchange anisotropy, the system continuously goes to a disordered state from an ordered state at a well defined temperature. In the presence of external magnetic fields the system displays the exchange bias phenomenon, that is, the displacement of the hysteresis loops, due to the introduction of the exchange anisotropy term. However, this displacement depends on the core and shell sizes, as well as on the magnitude of the coupling between the shell and the core moments.

Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface.

PubMed

Wang, Yimin; Bowman, Joel M; Huang, Xinchuan

2010-09-21

We report the properties of two novel transition states of the bimolecular hydrogen exchange reaction in the water dimer, based on an ab initio water dimer potential [A. Shank et al., J. Chem. Phys. 130, 144314 (2009)]. The realism of the two transition states is assessed by comparing structures, energies, and harmonic frequencies obtained from the potential energy surface and new high-level ab initio calculations. The rate constant for the exchange is obtained using conventional transition state theory with a tunneling correction. We employ a one-dimensional approach for the tunneling calculations using a relaxed potential from the full-dimensional potential in the imaginary-frequency normal mode of the saddle point, Q(im). The accuracy of this one-dimensional approach has been shown for the ground-state tunneling splittings for H and D-transfer in malonaldehyde and for the D+H(2) reaction [Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008)]. This approach is applied to calculate the rate constant for the H(2)O+H(2)O exchange and also for H(2)O+D(2)O→2HOD. The local zero-point energy is also obtained using diffusion Monte Carlo calculations in the space of real-frequency-saddle-point normal modes, as a function of Q(im).

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

Ginzburg-Landau theory, strong coupling corrections and exchange enhancements: Can spin fluctuations give high T c's?

NASA Astrophysics Data System (ADS)

Quader, Khandker F.; Salamon, M. B.

1988-06-01

Ginzburg-Landau theory is used to explore the thermodynamic and electrodynamic properties of YBa 2Cu 3O 7-δ, and to determine γ, m ∗/m and the exchange enhancement. This material is found to be in a moderately strong coupling regime, intermediate between dirty and clean limits; strong coupling corrections are estimated. It is shown that, irrespective of the choice of the carrier density, spin fluctuations are unable to give a sufficiently large T c. An upper bound is given for the T c due spin-fluctuation-mediated pairing.

Immunoglobulin domain interface exchange as a platform technology for the generation of Fc heterodimers and bispecific antibodies.

PubMed

Skegro, Darko; Stutz, Cian; Ollier, Romain; Svensson, Emelie; Wassmann, Paul; Bourquin, Florence; Monney, Thierry; Gn, Sunitha; Blein, Stanislas

2017-06-09

Bispecific antibodies (bsAbs) are of significant importance to the development of novel antibody-based therapies, and heavy chain (Hc) heterodimers represent a major class of bispecific drug candidates. Current technologies for the generation of Hc heterodimers are suboptimal and often suffer from contamination by homodimers posing purification challenges. Here, we introduce a new technology based on biomimicry wherein the protein-protein interfaces of two different immunoglobulin (Ig) constant domain pairs are exchanged in part or fully to design new heterodimeric domains. The method can be applied across Igs to design Fc heterodimers and bsAbs. We investigated interfaces from human IgA CH3, IgD CH3, IgG1 CH3, IgM CH4, T-cell receptor (TCR) α/β, and TCR γ/δ constant domain pairs, and we found that they successfully drive human IgG1 CH3 or IgM CH4 heterodimerization to levels similar to or above those of reference methods. A comprehensive interface exchange between the TCR α/β constant domain pair and the IgG1 CH3 homodimer was evidenced by X-ray crystallography and used to engineer examples of bsAbs for cancer therapy. Parental antibody pairs were rapidly reformatted into scalable bsAbs that were free of homodimer traces by combining interface exchange, asymmetric Protein A binding, and the scFv × Fab format. In summary, we successfully built several new CH3- or CH4-based heterodimers that may prove useful for designing new bsAb-based therapeutics, and we anticipate that our approach could be broadly implemented across the Ig constant domain family. To our knowledge, CH4-based heterodimers have not been previously reported. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Repetitively Coupled Chemical Reduction and Galvanic Exchange as a Synthesis Strategy for Expanding Applicable Number of Pt Atoms in Dendrimer-Encapsulated Pt Nanoparticles.

PubMed

Cho, Taehoon; Yoon, Chang Won; Kim, Joohoon

2018-06-13

In this study, we report the controllable synthesis of dendrimer-encapsulated Pt nanoparticles (Pt DENs) utilizing repetitively coupled chemical reduction and galvanic exchange reactions. The synthesis strategy allows the expansion of the applicable number of Pt atoms encapsulated inside dendrimers to more than 1000 without being limited by the fixed number of complexation sites for Pt 2+ precursor ions in the dendrimers. The synthesis of Pt DENs is achieved in a short period of time (i.e., ∼10 min) simply by the coaddition of appropriate amounts of Cu 2+ and Pt 2+ precursors into aqueous dendrimer solution and subsequent addition of reducing agents such as BH 4 - , resulting in fast and selective complexation of Cu 2+ with the dendrimers and subsequent chemical reduction of the complexed Cu 2+ while uncomplexed Pt 2+ precursors remain oxidized. Interestingly, the chemical reduction of Cu 2+ , leading to the formation of Cu nanoparticles encapsulated inside the dendrimers, is coupled with the galvanic exchange of the Cu nanoparticles with the nearby Pt 2+ . This coupling repetitively proceeds until all of the added Pt 2+ ions form into Pt nanoparticles encapsulated inside the dendrimers. In contrast to the conventional method utilizing direct chemical reduction, this repetitively coupled chemical reduction and galvanic exchange enables a substantial increase in the applicable number of Pt atoms up to 1320 in Pt DENs while maintaining the unique features of DENs.

High Energy Scattering in the AdS/CFT Correspondence

NASA Astrophysics Data System (ADS)

Penedones, Joao

2007-12-01

This work explores the celebrated AdS/CFT correspondence in the regime of high energy scattering in Anti--de Sitter (AdS) spacetime. In particular, we develop the eikonal approximation to high energy scattering in AdS and explore its consequences for the dual Conformal Field Theory (CFT). Using position space Feynman rules, we rederive the eikonal approximation for high energy scattering in flat space. Following this intuitive position space perspective, we then generalize the eikonal approximation for high energy scattering in AdS and other spacetimes. Remarkably, we are able to resum, in terms of a generalized phase shift, ladder and cross ladder Witten diagrams associated to the exchange of an AdS spin j field, to all orders in the coupling constant. By the AdS/CFT correspondence, the eikonal amplitude in AdS is related to the four point function of CFT primary operators in the regime of large 't Hooft coupling, including all terms of the 1/N expansion. We then show that the eikonal amplitude determines the behavior of the CFT four point function for small values of the cross ratios in a Lorentzian regime and that this controls its high spin and dimension conformal partial wave decomposition. These results allow us to determine the anomalous dimension of high spin and dimension double trace primary operators, by relating it to the AdS eikonal phase shift. Finally we find that, at large energies and large impact parameters in AdS, the gravitational interaction dominates all other interactions, as in flat space. Therefore, the anomalous dimension of double trace operators, associated to graviton exchange in AdS, yields a universal prediction for CFT's with AdS gravitational duals.

Surface wave effects on water temperature in the Baltic Sea: simulations with the coupled NEMO-WAM model

NASA Astrophysics Data System (ADS)

Alari, Victor; Staneva, Joanna; Breivik, Øyvind; Bidlot, Jean-Raymond; Mogensen, Kristian; Janssen, Peter

2016-08-01

Coupled circulation (NEMO) and wave model (WAM) system was used to study the effects of surface ocean waves on water temperature distribution and heat exchange at regional scale (the Baltic Sea). Four scenarios—including Stokes-Coriolis force, sea-state dependent energy flux (additional turbulent kinetic energy due to breaking waves), sea-state dependent momentum flux and the combination these forcings—were simulated to test the impact of different terms on simulated temperature distribution. The scenario simulations were compared to a control simulation, which included a constant wave-breaking coefficient, but otherwise was without any wave effects. The results indicate a pronounced effect of waves on surface temperature, on the distribution of vertical temperature and on upwelling's. Overall, when all three wave effects were accounted for, did the estimates of temperature improve compared to control simulation. During the summer, the wave-induced water temperature changes were up to 1 °C. In northern parts of the Baltic Sea, a warming of the surface layer occurs in the wave included simulations in summer months. This in turn reduces the cold bias between simulated and measured data, e.g. the control simulation was too cold compared to measurements. The warming is related to sea-state dependent energy flux. This implies that a spatio-temporally varying wave-breaking coefficient is necessary, because it depends on actual sea state. Wave-induced cooling is mostly observed in near-coastal areas and is the result of intensified upwelling in the scenario, when Stokes-Coriolis forcing is accounted for. Accounting for sea-state dependent momentum flux results in modified heat exchange at the water-air boundary which consequently leads to warming of surface water compared to control simulation.

Exercise on-transition uncoupling of ventilatory, gas exchange and cardiac hemodynamic kinetics accompany pulmonary oxygen stores depletion to impact exercise intolerance in human heart failure.

PubMed

Van Iterson, E H; Smith, J R; Olson, T P

2018-03-25

In contrast to knowledge that heart failure (HF) patients demonstrate peak exercise uncoupling across ventilation, gas exchange and cardiac haemodynamics, whether this dyssynchrony follows that at the exercise on-transition is unclear. This study tested whether exercise on-transition temporal lag for ventilation relative to gas exchange and oxygen pulse (O 2 pulse) couples with effects from abnormal pulmonary gaseous oxygen store (O 2store ) contributions to V˙O 2 to interdependently precipitate persistently elevated ventilatory demand and low oxidative metabolic capacity in HF. Beat-to-beat HR and breath-to-breath ventilation and gas exchange were continuously acquired in HF (N = 9, ejection fraction = 30 ± 9%) and matched controls (N = 10) during square-wave ergometry at 60% V˙O 2peak (46 ± 14 vs 125 ± 54-W, P < .001). Temporal responses across V˙ E , V˙O 2 and O 2 pulse were assessed for the exercise on-transition using single exponential model Phase II on-kinetic time constants (τ = time to reach 63% steady-state rise). Breath-to-breath gas fractions and respiratory flows were used to determine O 2stores . HF vs controls: τ for V˙ E (137 ± 93 vs 74 ± 40-seconds, P = .03), V˙O 2 (60 ± 40 vs 23 ± 5-seconds, P = .03) and O 2 pulse (28 ± 18 vs 23 ± 15-seconds, P = .59). Within HF, τ for V˙ E differed from O 2 pulse (P < .02), but not V˙O 2 . Exercise V˙ E rise (workload indexed) differed in HF vs controls (545 ± 139 vs 309 ± 88-mL min -1 W -1 , P < .001). Exercise on-transition O 2store depletion in HF exceeded controls, generally persisting to end-exercise. These data suggest HF demonstrated exercise on-transition O 2store depletion (high O 2store contribution to V˙O 2 ) coupled with dyssynchronous V˙ E , V˙O 2 and O 2 pulse kinetics-not attributable to prolonged cardiac haemodynamics. Persistent high ventilatory demand and low oxidative metabolic capacity in HF may be precipitated by physiological uncoupling occurring within the exercise on-transition. © 2018 Scandinavian Physiological Society. Published by John Wiley & Sons Ltd.

Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer

NASA Astrophysics Data System (ADS)

Peters, William K.; Tiwari, Vivek; Jonas, David M.

2017-11-01

The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between adiabatic states. For all initial conditions investigated, the initial nonadiabatic electronic motion is driven towards the lower adiabatic state, and criteria for this directed motion are discussed.

Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer.

PubMed

Peters, William K; Tiwari, Vivek; Jonas, David M

2017-11-21

The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between adiabatic states. For all initial conditions investigated, the initial nonadiabatic electronic motion is driven towards the lower adiabatic state, and criteria for this directed motion are discussed.

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

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.

Ultrafast Photoinduced Multimode Antiferromagnetic Spin Dynamics in Exchange-Coupled Fe/RFeO3 (R = Er or Dy) Heterostructures.

PubMed

Tang, Jin; Ke, Yajiao; He, Wei; Zhang, Xiangqun; Zhang, Wei; Li, Na; Zhang, Yongsheng; Li, Yan; Cheng, Zhaohua

2018-05-25

Antiferromagnetic spin dynamics is important for both fundamental and applied antiferromagnetic spintronic devices; however, it is rarely explored by external fields because of the strong exchange interaction in antiferromagnetic materials. Here, the photoinduced excitation of ultrafast antiferromagnetic spin dynamics is achieved by capping antiferromagnetic RFeO 3 (R = Er or Dy) with an exchange-coupled ferromagnetic Fe film. Compared with antiferromagnetic spin dynamics of bare RFeO 3 orthoferrite single crystals, which can be triggered effectively by ultrafast laser heating just below the phase transition temperature, the ultrafast photoinduced multimode antiferromagnetic spin dynamic modes, for exchange-coupled Fe/RFeO 3 heterostructures, including quasiferromagnetic resonance, impurity, coherent phonon, and quasiantiferromagnetic modes, are observed in a temperature range of 10-300 K. These experimental results not only offer an effective means to trigger ultrafast antiferromagnetic spin dynamics of rare-earth orthoferrites, but also shed light on the ultrafast manipulation of antiferromagnetic magnetization in Fe/RFeO 3 heterostructures. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Manifestation of intra-atomic 5d6s-4f exchange coupling in photoexcited gadolinium

NASA Astrophysics Data System (ADS)

Zhang, G. P.; Jenkins, T.; Bennett, M.; Bai, Y. H.

2017-12-01

Intra-atomic exchange couplings (IECs) between 5d6s and 4f electrons are ubiquitous in rare-earth metals and play a critical role in spin dynamics. However, detecting them in real time domain has been difficult. Here we show the direct evidence of IEC between 5d6s and 4f electrons in gadolinium. Upon femtosecond laser excitation, 5d6s electrons are directly excited; their majority bands shift toward the Fermi level while their minority bands do the opposite. For the first time, our first-principles minority shift now agrees with the experiment quantitatively. Excited 5d6s electrons lower the exchange potential barrier for 4f electrons, so the 4f states are also shifted in energy, a prediction that can be tested experimentally. Although a significant number of 5d6s electrons, some several eV below the Fermi level, are excited out of the Fermi sea, there is no change in the 4f states, a clear manifestation of intra-atomic exchange coupling.

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.

Coupled carbon-water exchange of the Amazon rain forest, II. Comparison of predicted and observed seasonal exchange of energy, CO2, isoprene and ozone at a remote site in Rondônia

NASA Astrophysics Data System (ADS)

Simon, E.; Meixner, F. X.; Rummel, U.; Ganzeveld, L.; Ammann, C.; Kesselmeier, J.

2005-10-01

A one-dimensional multi-layer scheme describing the coupled exchange of energy and CO2, the emission of isoprene and the dry deposition of ozone is applied to a rain forest canopy in southwest Amazonia. The model was constrained using mean diel cycles of micrometeorological quantities observed during two periods in the wet and dry season 1999. Calculated net fluxes and concentration profiles for both seasonal periods are compared to observations made at two nearby towers.

The modeled day- and nighttime thermal stratification of the canopy layer is consistent with observations in dense canopies. The observed and modeled net fluxes above and H2O and CO2 concentration profiles within the canopy show a good agreement. The predicted net carbon sink decreases from 2.5 t C ha-1 yr-1 for wet season conditions to 1 t C ha-1 yr-1 for dry season conditions, whereas observed and modeled midday Bowen ratio increases from 0.5 to 0.8. The evaluation results confirmed a seasonal variability of leaf physiological parameters, as already suggested in a companion study. The calculated midday canopy net flux of isoprene increased from 7.1 mg C m-2 h-1 during the wet season to 11.4 mg C m-2 h-1 during the late dry season. Applying a constant emission capacity in all canopy layers, resulted in a disagreement between observed and simulated profiles of isoprene concentrations, suggesting a smaller emission capacity of shade adapted leaves and deposition to the soil or leaf surfaces. Assuming a strong light acclimation of emission capacity, equivalent to a 66% reduction of the standard emission factor for leaves in the lower canopy, resulted in a better agreement of observed and modeled concentration profiles and a 30% reduction of the canopy net flux compared to model calculations with a constant emission factor. The mean calculated ozone flux for dry season conditions at noontime was ≍12 n mol m-2 s-1, agreeing well with observed values. The corresponding deposition velocity increased from 0.8 cm s-1 to >1.6 cm s-1 in the wet season, which can not be explained by increased stomatal uptake. Considering reasonable physiological changes in stomatal regulation, the modeled value was not larger than 1.05 cm s-1. Instead, the observed fluxes could be explained with the model by decreasing the cuticular resistance to ozone deposition from 5000 to 1000 s m-1.

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.

THE COUPLED EVOLUTION OF ELECTRONS AND IONS IN CORONAL MASS EJECTION-DRIVEN SHOCKS

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

Manchester IV, W. B.; Van der Holst, B.; Toth, G.

2012-09-01

We present simulations of coronal mass ejections (CMEs) performed with a new two-temperature coronal model developed at the University of Michigan, which is able to address the coupled thermodynamics of the electron and proton populations in the context of a single fluid. This model employs heat conduction for electrons, constant adiabatic index ({gamma} = 5/3), and includes Alfven wave pressure to accelerate the solar wind. The Wang-Sheeley-Arge empirical model is used to determine the Alfven wave pressure necessary to produce the observed bimodal solar wind speed. The Alfven waves are dissipated as they propagate from the Sun and heat protonsmore » on open magnetic field lines to temperatures above 2 MK. The model is driven by empirical boundary conditions that includes GONG magnetogram data to calculate the coronal field, and STEREO/EUVI observations to specify the density and temperature at the coronal boundary by the Differential Emission Measure Tomography method. With this model, we simulate the propagation of fast CMEs and study the thermodynamics of CME-driven shocks. Since the thermal speed of the electrons greatly exceeds the speed of the CME, only protons are directly heated by the shock. Coulomb collisions low in the corona couple the protons and electrons allowing heat exchange between the two species. However, the coupling is so brief that the electrons never achieve more than 10% of the maximum temperature of the protons. We find that heat is able to conduct on open magnetic field lines and rapidly propagates ahead of the CME to form a shock precursor of hot electrons.« less

Microscopic origin of electric-field-induced modulation of Curie temperature in cobalt

NASA Astrophysics Data System (ADS)

Ando, Fuyuki; Yamada, Kihiro T.; Koyama, Tomohiro; Ishibashi, Mio; Shiota, Yoichi; Moriyama, Takahiro; Chiba, Daichi; Ono, Teruo

2018-07-01

The Curie temperature T C is one of the most fundamental physical properties of ferromagnetic materials and can be described by the Weiss molecular field theory with the exchange interaction of neighboring atoms. Here, we demonstrate the electrical control of exchange coupling in cobalt films through direct magnetization measurements. We find that the reduction in magnetization with temperature, which is caused by thermal spin wave excitation and scales with Bloch’s law, clearly depends on the applied electric field. Furthermore, we confirm that the correlation between the electric-field-induced modulation of T C and that of exchange coupling follows the Weiss molecular field theory.

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.

Maximum Mass of Hybrid Stars in the Quark Bag Model

NASA Astrophysics Data System (ADS)

Alaverdyan, G. B.; Vartanyan, Yu. L.

2017-12-01

The effect of model parameters in the equation of state for quark matter on the magnitude of the maximum mass of hybrid stars is examined. Quark matter is described in terms of the extended MIT bag model including corrections for one-gluon exchange. For nucleon matter in the range of densities corresponding to the phase transition, a relativistic equation of state is used that is calculated with two-particle correlations taken into account based on using the Bonn meson-exchange potential. The Maxwell construction is used to calculate the characteristics of the first order phase transition and it is shown that for a fixed value of the strong interaction constant αs, the baryon concentrations of the coexisting phases grow monotonically as the bag constant B increases. It is shown that for a fixed value of the strong interaction constant αs, the maximum mass of a hybrid star increases as the bag constant B decreases. For a given value of the bag parameter B, the maximum mass rises as the strong interaction constant αs increases. It is shown that the configurations of hybrid stars with maximum masses equal to or exceeding the mass of the currently known most massive pulsar are possible for values of the strong interaction constant αs > 0.6 and sufficiently low values of the bag constant.

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.

π-electron S = ½ quantum spin-liquid state in an ionic polyaromatic hydrocarbon

NASA Astrophysics Data System (ADS)

Takabayashi, Yasuhiro; Menelaou, Melita; Tamura, Hiroyuki; Takemori, Nayuta; Koretsune, Takashi; Štefančič, Aleš; Klupp, Gyöngyi; Buurma, A. Johan C.; Nomura, Yusuke; Arita, Ryotaro; Arčon, Denis; Rosseinsky, Matthew J.; Prassides, Kosmas

2017-07-01

Molecular solids with cooperative electronic properties based purely on π electrons from carbon atoms offer a fertile ground in the search for exotic states of matter, including unconventional superconductivity and quantum magnetism. The field was ignited by reports of high-temperature superconductivity in materials obtained by the reaction of alkali metals with polyaromatic hydrocarbons, such as phenanthrene and picene, but the composition and structure of any compound in this family remained unknown. Here we isolate the binary caesium salts of phenanthrene, Cs(C14H10) and Cs2(C14H10), to show that they are multiorbital strongly correlated Mott insulators. Whereas Cs2(C14H10) is diamagnetic because of orbital polarization, Cs(C14H10) is a Heisenberg antiferromagnet with a gapped spin-liquid state that emerges from the coupled highly frustrated Δ-chain magnetic topology of the alternating-exchange spiral tubes of S = ½ (C14H10)•- radical anions. The absence of long-range magnetic order down to 1.8 K (T/J ≈ 0.02 J is the dominant exchange constant) renders the compound an excellent candidate for a spin-½ quantum-spin liquid (QSL) that arises purely from carbon π electrons.

Ferromagnetic properties of manganese doped iron silicide

NASA Astrophysics Data System (ADS)

Ruiz-Reyes, Angel; Fonseca, Luis F.; Sabirianov, Renat

We report the synthesis of high quality Iron silicide (FeSi) nanowires via Chemical Vapor Deposition (CVD). The materials exhibits excellent magnetic response at room temperature, especially when doped with manganese showing values of 2.0 X 10-04 emu for the FexMnySi nanowires. SEM and TEM characterization indicates that the synthesized nanowires have a diameter of approximately 80nm. MFM measurements present a clear description of the magnetic domains when the nanowires are doped with manganese. Electron Diffraction and XRD measurements confirms that the nanowires are single crystal forming a simple cubic structure with space group P213. First-principle calculations were performed on (111) FeSi surface using the Vienna ab initio simulation package (VASP). The exchange correlations were treated under the Ceperley-Alder (CA) local density approximation (LDA). The Brillouin Zone was sampled with 8x8x1 k-point grid. A total magnetic moment of about 10 μB was obtained for three different surface configuration in which the Iron atom nearest to the surface present the higher magnetization. To study the effect of Mn doping, Fe atom was replaced for a Mn. Stronger magnetization is presented when the Mn atom is close to the surface. The exchange coupling constant have been evaluated calculating the energy difference between the ferromagnetic and anti-ferromagnetic configurations.

Multi-phase models for water and thermal management of proton exchange membrane fuel cell: A review

NASA Astrophysics Data System (ADS)

Zhang, Guobin; Jiao, Kui

2018-07-01

The 3D (three-dimensional) multi-phase CFD (computational fluid dynamics) model is widely utilized in optimizing water and thermal management of PEM (proton exchange membrane) fuel cell. However, a satisfactory 3D multi-phase CFD model which is able to simulate the detailed gas and liquid two-phase flow in channels and reflect its effect on performance precisely is still not developed due to the coupling difficulties and computation amount. Meanwhile, the agglomerate model of CL (catalyst layer) should also be added in 3D CFD model so as to better reflect the concentration loss and optimize CL structure in macroscopic scale. Besides, the effect of thermal management is perhaps underestimated in current 3D multi-phase CFD simulations due to the lack of coolant channel in computation domain and constant temperature boundary condition. Therefore, the 3D CFD simulations in cell and stack levels with convection boundary condition are suggested to simulate the water and thermal management more accurately. Nevertheless, with the rapid development of PEM fuel cell, current 3D CFD simulations are far from practical demand, especially at high current density and low to zero humidity and for the novel designs developed recently, such as: metal foam flow field, 3D fine mesh flow field, anode circulation etc.

Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

NASA Astrophysics Data System (ADS)

Olsen, Thomas

2017-09-01

The random phase approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are bound to fail. This immediately poses the question of whether the RPA is also able to capture the correct physics of strongly correlated solids such as Mott insulators. Due to strong electron localization, magnetic interactions in such systems are dominated by superexchange, which in the simplest picture can be regarded as the analog of static correlation for molecules. In this paper, we investigate the performance of the RPA for evaluating both superexchange and direct exchange interactions in the magnetic solids NiO, MnO, Na3Cu2SbO6,Sr2CuO3,Sr2CuTeO6 , and a monolayer of CrI3, which were chosen to represent a broad variety of magnetic interactions. It is found that the RPA can accurately correct the large errors introduced by Hartree-Fock, independent of the input orbitals used for the perturbative expansion. However, in most cases, accuracies similar to RPA can be obtained with DFT+U, which is significantly simpler from a computational point of view.

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°.

A dynamic leaf gas-exchange strategy is conserved in woody plants under changing ambient CO2 : evidence from carbon isotope discrimination in paleo and CO2 enrichment studies

Treesearch

Steven L. Voelker; J. Renee Brooks; Frederick C. Meinzer; Rebecca Anderson; Martin K.-F. Bader; Giovanna Battipaglia; Katie M. Becklin; David Beerling; Didier Bert; Julio L. Betancourt; Todd E. Dawson; Jean-Christophe Domec; Richard P. Guyette; Christian K??rner; Steven W. Leavitt; Sune Linder; John D. Marshall; Manuel Mildner; Jerome Ogee; Irina Panyushkina; Heather J. Plumpton; Kurt S. Pregitzer; Matthias Saurer; Andrew R. Smith; Rolf T. W. Siegwolf; Michael C. Stambaugh; Alan F. Talhelm; Jacques C. Tardif; Peter K. Van de Water; Joy K. Ward; Lisa Wingate

2016-01-01

Rising atmospheric [CO2], ca, is expected to affect stomatal regulation of leaf gas-exchange of woody plants, thus influencing energy fluxes as well as carbon (C), water, and nutrient cycling of forests. Researchers have proposed various strategies for stomatal regulation of leaf gas-exchange that include maintaining a constant leaf internal [CO...

Anisotropic exchange interaction induced by a single photon in semiconductor microcavities

NASA Astrophysics Data System (ADS)

Chiappe, G.; Fernández-Rossier, J.; Louis, E.; Anda, E. V.

2005-12-01

We investigate coupling of localized spins in a semiconductor quantum dot embedded in a microcavity. The lowest cavity mode and the quantum dot exciton are coupled and close in energy, forming a polariton. The fermions forming the exciton interact with localized spins via exchange. Exact diagonalization of a Hamiltonian in which photons, spins, and excitons are treated quantum mechanically shows that a single polariton induces a sizable indirect anisotropic exchange interaction between spins. At sufficiently low temperatures strong ferromagnetic correlations show up without an appreciable increase in exciton population. In the case of a (Cd,Mn)Te quantum dot, Mn-Mn ferromagnetic coupling is still significant at 1 K : spin-spin correlation around 3 for exciton occupation smaller than 0.3. We find that the interaction mediated by photon-polaritons is 10 times stronger than the one induced by a classical field for equal Rabi splitting.

Dynamically limiting energy consumed by cooling apparatus

DOEpatents

Chainer, Timothy J.; David, Milnes P.; Iyengar, Madhusudan K.; Parida, Pritish R.; Schmidt, Roger R.; Schultz, Mark D.

2015-05-26

Cooling apparatuses and methods are provided which include one or more coolant-cooled structures associated with an electronics rack, a coolant loop coupled in fluid communication with one or more passages of the coolant-cooled structure(s), one or more heat exchange units coupled to facilitate heat transfer from coolant within the coolant loop, and N controllable components associated with the coolant loop or the heat exchange unit(s), wherein N.gtoreq.1. The N controllable components facilitate circulation of coolant through the coolant loop or transfer of heat from the coolant via the heat exchange unit(s). A controller is coupled to the N controllable components, and dynamically adjusts operation of the N controllable components, based on Z input parameters and one or more specified constraints, to provide a specified cooling to the coolant-cooled structure(s), while limiting energy consumed by the N controllable components, wherein Z.gtoreq.1.

Hidden Interface Driven Exchange Coupling in Oxide Heterostructures

DOE PAGES

Chen, Aiping; Wang, Qiang; Fitzsimmons, Michael R.; ...

2017-05-02

In a variety of emergent phenomena have been enabled by interface engineering in complex oxides. The existence of an intrinsic interfacial layer has often been found at oxide heterointerfaces. But, the role of such an interlayerin controlling functionalities is not fully explored. Here, we report the control of the exchange bias (EB) in single-phase manganite thin films with nominallyuniform chemical composition across the interfaces. The sign of EB depends on the magnitude of the cooling field. A pinned layer, confirmed by polarized neutron reflectometry, provides the source of unidirectional anisotropy. The origin of the exchange bias coupling is discussed inmore » terms of magnetic interactions between the interfacial ferromagnetically reduced layer and the bulk ferromagnetic region. The sign of EB is related to the frustration of antiferromagnetic coupling between the ferromagnetic region and the pinned layer. These results shed new light on using oxide interfaces to design functional spintronic devices.« less

Ultrafast optical modification of exchange interactions in iron oxides

NASA Astrophysics Data System (ADS)

Mikhaylovskiy, R. V.; Hendry, E.; Secchi, A.; Mentink, J. H.; Eckstein, M.; Wu, A.; Pisarev, R. V.; Kruglyak, V. V.; Katsnelson, M. I.; Rasing, Th.; Kimel, A. V.

2015-09-01

Ultrafast non-thermal manipulation of magnetization by light relies on either indirect coupling of the electric field component of the light with spins via spin-orbit interaction or direct coupling between the magnetic field component and spins. Here we propose a scenario for coupling between the electric field of light and spins via optical modification of the exchange interaction, one of the strongest quantum effects with strength of 103 Tesla. We demonstrate that this isotropic opto-magnetic effect, which can be called inverse magneto-refraction, is allowed in a material of any symmetry. Its existence is corroborated by the experimental observation of terahertz emission by spin resonances optically excited in a broad class of iron oxides with a canted spin configuration. From its strength we estimate that a sub-picosecond modification of the exchange interaction by laser pulses with fluence of about 1 mJ cm-2 acts as a pulsed effective magnetic field of 0.01 Tesla.

Properties of Exchange Coupled All-garnet Magneto-Optic Thin Film Multilayer Structures

PubMed Central

Nur-E-Alam, Mohammad; Vasiliev, Mikhail; Kotov, Viacheslav A.; Balabanov, Dmitry; Akimov, Ilya; Alameh, Kamal

2015-01-01

The effects of exchange coupling on magnetic switching properties of all-garnet multilayer thin film structures are investigated. All-garnet structures are fabricated by sandwiching a magneto-soft material of composition type Bi1.8Lu1.2Fe3.6Al1.4O12 or Bi3Fe5O12:Dy2O3 in between two magneto-hard garnet material layers of composition type Bi2Dy1Fe4Ga1O12 or Bi2Dy1Fe4Ga1O12:Bi2O3. The fabricated RF magnetron sputtered exchange-coupled all-garnet multilayers demonstrate a very attractive combination of magnetic properties, and are of interest for emerging applications in optical sensors and isolators, ultrafast nanophotonics and magneto-plasmonics. An unconventional type of magnetic hysteresis behavior not observed previously in magnetic garnet thin films is reported and discussed. PMID:28788043

Scalable free energy calculation of proteins via multiscale essential sampling

NASA Astrophysics Data System (ADS)

Moritsugu, Kei; Terada, Tohru; Kidera, Akinori

2010-12-01

A multiscale simulation method, "multiscale essential sampling (MSES)," is proposed for calculating free energy surface of proteins in a sizable dimensional space with good scalability. In MSES, the configurational sampling of a full-dimensional model is enhanced by coupling with the accelerated dynamics of the essential degrees of freedom. Applying the Hamiltonian exchange method to MSES can remove the biasing potential from the coupling term, deriving the free energy surface of the essential degrees of freedom. The form of the coupling term ensures good scalability in the Hamiltonian exchange. As a test application, the free energy surface of the folding process of a miniprotein, chignolin, was calculated in the continuum solvent model. Results agreed with the free energy surface derived from the multicanonical simulation. Significantly improved scalability with the MSES method was clearly shown in the free energy calculation of chignolin in explicit solvent, which was achieved without increasing the number of replicas in the Hamiltonian exchange.

Nuclear magnetic relaxation by the dipolar EMOR mechanism: Three-spin systems

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

Chang, Zhiwei; Halle, Bertil, E-mail: bertil.halle@bpc.lu.se

2016-07-21

In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. Starting from the stochastic Liouville equation, we have developed a non-perturbative theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole couplings, and Larmor frequencies. Here, we implement the general dipolar EMOR theory for a macromolecule-bound three-spin system, where one, two, or all three spins exchange with the bulk solution phase. In contrast to the previously studied two-spin system with amore » single dipole coupling, there are now three dipole couplings, so relaxation is affected by distinct correlations as well as by self-correlations. Moreover, relaxation can now couple the magnetizations with three-spin modes and, in the presence of a static dipole coupling, with two-spin modes. As a result of this complexity, three secondary dispersion steps with different physical origins can appear in the longitudinal relaxation dispersion profile, in addition to the primary dispersion step at the Larmor frequency matching the exchange rate. Furthermore, and in contrast to the two-spin system, longitudinal relaxation can be significantly affected by chemical shifts and by the odd-valued (“imaginary”) part of the spectral density function. We anticipate that the detailed studies of two-spin and three-spin systems that have now been completed will provide the foundation for developing an approximate multi-spin dipolar EMOR theory sufficiently accurate and computationally efficient to allow quantitative molecular-level interpretation of frequency-dependent water-proton longitudinal relaxation data from biophysical model systems and soft biological tissue.« less

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

Heat recovery system employing a temperature controlled variable speed fan

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

Jones, W.T.

1986-05-20

A heat recovery system is described for use in recovering heat from an industrial process producing a heated fluid comprising: a source of inlet air; a housing coupled to the source and including a heat exchanger; means for passing the heated fluid through the heat exchanger; the housing including means for moving a variable volume of air adjustable over a continuous range from the source through the heat exchanger; air discharge means communicating with the housing for discharging air which has passed through the heat exchanger; a control system including first temperature sensing means for sensing the discharge temperature ofmore » the discharge air moving through the discharge means and a control circuit coupled to the first temperature sensing means and to the moving means for varying the volume of air moved in response to the sensed discharge temperature to control the temperature of discharge air passing through the discharge means at a first predetermined value; and the control system including second temperature sensing means for sensing the temperature of the source of inlet air and valve means coupled to and controlled by the control circuit to cause liquid to bypass the heat exchanger when the inlet air temperature rises above a second predetermined value.« less

Extent of Fock-exchange mixing for a hybrid van der Waals density functional?

NASA Astrophysics Data System (ADS)

Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per

2018-05-01

The vdW-DF-cx0 exchange-correlation hybrid design [K. Berland et al., J. Chem. Phys. 146, 234106 (2017)] has a truly nonlocal correlation component and aims to facilitate concurrent descriptions of both covalent and non-covalent molecular interactions. The vdW-DF-cx0 design mixes a fixed ratio, a, of the Fock exchange into the consistent-exchange van der Waals density functional, vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)]. The mixing value a is sometimes taken as a semi-empirical parameter in hybrid formulations. Here, instead, we assert a plausible optimum average a value for the vdW-DF-cx0 design from a formal analysis; A new, independent determination of the mixing a is necessary since the Becke fit [A. D. Becke, J. Chem. Phys. 98, 5648 (1993)], yielding a' = 0.2, is restricted to semilocal correlation and does not reflect non-covalent interactions. To proceed, we adapt the so-called two-legged hybrid construction [K. Burke et al., Chem. Phys. Lett. 265, 115 (1997)] to a starting point in the vdW-DF-cx functional. For our approach, termed vdW-DF-tlh, we estimate the properties of the adiabatic-connection specification of the exact exchange-correlation functional, by combining calculations of the Fock exchange and of the coupling-constant variation in vdW-DF-cx. We find that such vdW-DF-tlh hybrid constructions yield accurate characterizations of molecular interactions (even if they lack self-consistency). The accuracy motivates trust in the vdW-DF-tlh determination of system-specific values of the Fock-exchange mixing. We find that an average value a' = 0.2 best characterizes the vdW-DF-tlh description of covalent and non-covalent interactions, although there exists some scatter. This finding suggests that the original Becke value, a' = 0.2, also represents an optimal average Fock-exchange mixing for the new, truly nonlocal-correlation hybrids. To enable self-consistent calculations, we furthermore define and test a zero-parameter hybrid functional vdW-DF-cx0p (having fixed mixing a' = 0.2) and document that this truly nonlocal correlation hybrid works for general molecular interactions (at reference and at relaxed geometries). It is encouraging that the vdW-DF-cx0p functional remains useful also for descriptions of some extended systems.

Information carrying capacity of a cosmological constant

NASA Astrophysics Data System (ADS)

Simidzija, Petar; Martín-Martínez, Eduardo

2017-01-01

We analyze the exchange of information in different cosmological backgrounds when sender and receiver are timelike separated and communicate through massless fields (without the exchange of light signals). Remarkably, we show that the dominance of a cosmological constant makes the amount of recoverable information imprinted in the field by the sender extremely resilient: it does not decay in time or with the spatial separation of the sender and receiver, and it actually increases with the rate of expansion of the Universe. This is in stark contrast with the information carried by conventional light signals and with previous results on timelike communication through massless fields in matter-dominated cosmologies.

Theory of proximity-induced exchange coupling in graphene on hBN/(Co, Ni)

NASA Astrophysics Data System (ADS)

Zollner, Klaus; Gmitra, Martin; Frank, Tobias; Fabian, Jaroslav

2016-10-01

Graphene, being essentially a surface, can borrow some properties of an insulating substrate (such as exchange or spin-orbit couplings) while still preserving a great degree of autonomy of its electronic structure. Such derived properties are commonly labeled as proximity. Here we perform systematic first-principles calculations of the proximity exchange coupling, induced by cobalt (Co) and nickel (Ni) in graphene, via a few (up to three) layers of hexagonal boron nitride (hBN). We find that the induced spin splitting of the graphene bands is of the order of 10 meV for a monolayer of hBN, decreasing in magnitude but alternating in sign by adding each new insulating layer. We find that the proximity exchange can be giant if there is a resonant d level of the transition metal close to the Dirac point. Our calculations suggest that this effect could be present in Co heterostructures, in which a d level strongly hybridizes with the valence-band orbitals of graphene. Since this hybridization is spin dependent, the proximity spin splitting is unusually large, about 10 meV even for two layers of hBN. An external electric field can change the offset of the graphene and transition-metal orbitals and can lead to a reversal of the sign of the exchange parameter. This we predict to happen for the case of two monolayers of hBN, enabling electrical control of proximity spin polarization (but also spin injection) in graphene/hBN/Co structures. Nickel-based heterostructures show weaker proximity effects than cobalt heterostructures. We introduce two phenomenological models to describe the first-principles data. The minimal model comprises the graphene (effective) pz orbitals and can be used to study transport in graphene with proximity exchange, while the pz-d model also includes hybridization with d orbitals, which is important to capture the giant proximity exchange. Crucial to both models is the pseudospin-dependent exchange coupling, needed to describe the different spin splittings of the valence and conduction bands.

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.

Nonadiabatic exchange dynamics during adiabatic frequency sweeps.

PubMed

Barbara, Thomas M

2016-04-01

A Bloch equation analysis that includes relaxation and exchange effects during an adiabatic frequency swept pulse is presented. For a large class of sweeps, relaxation can be incorporated using simple first order perturbation theory. For anisochronous exchange, new expressions are derived for exchange augmented rotating frame relaxation. For isochronous exchange between sites with distinct relaxation rate constants outside the extreme narrowing limit, simple criteria for adiabatic exchange are derived and demonstrate that frequency sweeps commonly in use may not be adiabatic with regard to exchange unless the exchange rates are much larger than the relaxation rates. Otherwise, accurate assessment of the sensitivity to exchange dynamics will require numerical integration of the rate equations. Examples of this situation are given for experimentally relevant parameters believed to hold for in-vivo tissue. These results are of significance in the study of exchange induced contrast in magnetic resonance imaging. Copyright © 2016 Elsevier Inc. All rights reserved.

A Green's function method for simulation of time-dependent solute transport and reaction in realistic microvascular geometries.

PubMed

Secomb, Timothy W

2016-12-01

A novel theoretical method is presented for simulating the spatially resolved convective and diffusive transport of reacting solutes between microvascular networks and the surrounding tissues. The method allows for efficient computational solution of problems involving convection and non-linear binding of solutes in blood flowing through microvascular networks with realistic 3D geometries, coupled with transvascular exchange and diffusion and reaction in the surrounding tissue space. The method is based on a Green's function approach, in which the solute concentration distribution in the tissue is expressed as a sum of fields generated by time-varying distributions of discrete sources and sinks. As an example of the application of the method, the washout of an inert diffusible tracer substance from a tissue region perfused by a network of microvessels is simulated, showing its dependence on the solute's transvascular permeability and tissue diffusivity. Exponential decay of the washout concentration is predicted, with rate constants that are about 10-30% lower than the rate constants for a tissue cylinder model with the same vessel length, vessel surface area and blood flow rate per tissue volume. © The authors 2015. Published by Oxford University Press on behalf of the Institute of Mathematics and its Applications. All rights reserved.

Experimental studies of fundamental issues in electron transfer through nanometer scale devices

NASA Astrophysics Data System (ADS)

Yamamoto, Hiromichi

Electron transfer reactions constitute many of the primary events in materials science, chemistry, physics, and biochemistry, e.g. the electron transport properties and photoexcited processes in solids and molecules, chemical reactions, corrosion, photosynthesis, respiration, and so forth. A self-assembled monolayer (SAM) film provides us with a unique environment not only to understand and manipulate the surface electronic properties of a solid, but also to control electron transfer processes at the interface. The first topic in this thesis describes the structure and electron tunneling characterization of alkanethiol SAMs on InP(100). Angle-resolved X-ray photoelectron spectroscopy was used to characterize the bonding of alkanethiols to n-InP surfaces and to measure the monolayer thickness. The results showed that the sulfur binds to In atoms on the surface, and provided film thicknesses of 6.4 A for C8H17SH, 11.1 A for C12H25SH, and 14.9 A for C16H 33SH, resulting in an average tilt angle of 55°. The analysis indicated that super-exchange coupling between the alkane chains plays an important role in defining electron tunneling barriers, especially for highly tilted chains. The second topic describes studies of cytochrome c bound to pure and mixed SAMs of o-terminated alkanethiol (terminated with pyridine, imidazole or nitrile groups) and alkanethiol on gold. Electrochemical methods are used to determine electron transfer rate constants of cytochrome c, and scanning tunneling microscopy to observe the cytochrome c on the SAM. Detailed analysis revealed direct association of the heme of cytochrome c with the terminal groups of the SAMs and a 'turning-over' of the electron transfer of cytochrome c from adiabatic to non-adiabatic regime. The third topic describes studies of oxidation and reduction of cytochrome c in solution through eleven different self-assembled monolayers (SAMs) on gold electrodes by cyclic voltammetry. Electron transfer rate constants of cytochrome c through the eleven SAMs ranged from ≤10-4 to ˜10-1 cm/sec. A strong correlation between the electron transfer rate constants and the hydrogen bonding ability of the SAM is identified. This correlation is discussed in terms of the dependence of the rate constant on the outer-sphere reorganization energy and the electronic coupling between the cytochrome and the differently terminated monolayer films.

Quantitative analysis of protein-ligand interactions by NMR.

PubMed

Furukawa, Ayako; Konuma, Tsuyoshi; Yanaka, Saeko; Sugase, Kenji

2016-08-01

Protein-ligand interactions have been commonly studied through static structures of the protein-ligand complex. Recently, however, there has been increasing interest in investigating the dynamics of protein-ligand interactions both for fundamental understanding of the underlying mechanisms and for drug development. NMR is a versatile and powerful tool, especially because it provides site-specific quantitative information. NMR has widely been used to determine the dissociation constant (KD), in particular, for relatively weak interactions. The simplest NMR method is a chemical-shift titration experiment, in which the chemical-shift changes of a protein in response to ligand titration are measured. There are other quantitative NMR methods, but they mostly apply only to interactions in the fast-exchange regime. These methods derive the dissociation constant from population-averaged NMR quantities of the free and bound states of a protein or ligand. In contrast, the recent advent of new relaxation-based experiments, including R2 relaxation dispersion and ZZ-exchange, has enabled us to obtain kinetic information on protein-ligand interactions in the intermediate- and slow-exchange regimes. Based on R2 dispersion or ZZ-exchange, methods that can determine the association rate, kon, dissociation rate, koff, and KD have been developed. In these approaches, R2 dispersion or ZZ-exchange curves are measured for multiple samples with different protein and/or ligand concentration ratios, and the relaxation data are fitted to theoretical kinetic models. It is critical to choose an appropriate kinetic model, such as the two- or three-state exchange model, to derive the correct kinetic information. The R2 dispersion and ZZ-exchange methods are suitable for the analysis of protein-ligand interactions with a micromolar or sub-micromolar dissociation constant but not for very weak interactions, which are typical in very fast exchange. This contrasts with the NMR methods that are used to analyze population-averaged NMR quantities. Essentially, to apply NMR successfully, both the type of experiment and equation to fit the data must be carefully and specifically chosen for the protein-ligand interaction under analysis. In this review, we first explain the exchange regimes and kinetic models of protein-ligand interactions, and then describe the NMR methods that quantitatively analyze these specific interactions. Copyright © 2016 Elsevier B.V. All rights reserved.

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Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-15

... notes that Amendment No. 1 made clarifying descriptive changes in the Purpose section of the filing... to evaluate the independence of each director as it relates to the determination of executive... for Asset-backed Issuers and cooperatives. The Exchange will constantly evaluate the appropriateness...

Acid-induced exchange of the imino proton in G.C pairs.

PubMed Central

Nonin, S; Leroy, J L; Gueron, M

1996-01-01

Acid-induced catalysis of imino proton exchange in G.C pairs of DNA duplexes is surprisingly fast, being nearly as fast as for the isolated nucleoside, despite base-pair dissociation constants in the range of 10(-5) at neutral or basic pH. It is also observed in terminal G.C pairs of duplexes and in base pairs of drug-DNA complexes. We have measured imino proton exchange in deoxyguanosine and in the duplex (ATATAGATCTATAT) as a function of pH. We show that acid-induced exchange can be assigned to proton transfer from N7-protonated guanosine to cytidine in the open state of the pair. This is faster than transfer from neutral guanosine (the process of intrinsic catalysis previously characterized at neutral ph) due to the lower imino proton pK of the protonated form, 7.2 instead of 9.4. Other interpretations are excluded by a study of exchange catalysis by formiate and cytidine as exchange catalysts. The cross-over pH between the regimes of pH-independent and acid-induced exchange rates is more basic in the case of base pairs than in the mononucleoside, suggestive of an increase by one to two decades in the dissociation constant of the base pair upon N7 protonation of G. Acid-induced catalysis is much weaker in A.T base pairs, as expected in view of the low pK for protonation of thymidine. PMID:8604298

Acid-induced exchange of the imino proton in G.C pairs.

PubMed

Nonin, S; Leroy, J L; Gueron, M

1996-02-15

Acid-induced catalysis of imino proton exchange in G.C pairs of DNA duplexes is surprisingly fast, being nearly as fast as for the isolated nucleoside, despite base-pair dissociation constants in the range of 10(-5) at neutral or basic pH. It is also observed in terminal G.C pairs of duplexes and in base pairs of drug-DNA complexes. We have measured imino proton exchange in deoxyguanosine and in the duplex (ATATAGATCTATAT) as a function of pH. We show that acid-induced exchange can be assigned to proton transfer from N7-protonated guanosine to cytidine in the open state of the pair. This is faster than transfer from neutral guanosine (the process of intrinsic catalysis previously characterized at neutral ph) due to the lower imino proton pK of the protonated form, 7.2 instead of 9.4. Other interpretations are excluded by a study of exchange catalysis by formiate and cytidine as exchange catalysts. The cross-over pH between the regimes of pH-independent and acid-induced exchange rates is more basic in the case of base pairs than in the mononucleoside, suggestive of an increase by one to two decades in the dissociation constant of the base pair upon N7 protonation of G. Acid-induced catalysis is much weaker in A.T base pairs, as expected in view of the low pK for protonation of thymidine.

A theoretical examination of the performances of wavelength multiplexers utilizing planar optical waveguides

NASA Astrophysics Data System (ADS)

Gomaa, M. L.; Chartier, G.

1985-04-01

The performances of distributed coupling wavelength multiplexer-demultiplexer devices for optical telecommunications applications, i.e., data transfer, are assessed theoretically. The values used for the refraction indices and waveguide dimensions are based on the ionic exchange between the glass layer and a base salt bath. Gradients in the indices are also considered. A shift of indices is assumed to be present between parallel waveguides of different thicknesses separated by a liquid bath. The behavior of the two waveguides is then the variations of the coupling and energy exchanged as functions of the wavelength transmitted. Attention is also given to the case of identical coupled waveguides.

A Monte Carlo study of the spin-1 Blume-Emery-Griffiths phase diagrams within biquadratic exchange anisotropy

NASA Astrophysics Data System (ADS)

Dani, Ibtissam; Tahiri, Najim; Ez-Zahraouy, Hamid; Benyoussef, Abdelilah

2014-08-01

The effect of the bi-quadratic exchange coupling anisotropy on the phase diagram of the spin-1 Blume-Emery-Griffiths model on simple-cubic lattice is investigated using mean field theory (MFT) and Monte Carlo simulation (MC). It is found that the anisotropy of the biquadratic coupling favors the stability of the ferromagnetic phase. By decreasing the parallel and/or perpendicular bi-quadratic coupling, the ferrimagnetic and the antiquadrupolar phases broaden in contrast, the ferromagnetic and the disordered phases become narrow. The behavior of magnetization and quadrupolar moment as a function of temperature is also computed, especially in the ferrimagnetic phase.

Immigration and Status Exchange in Australia and the United States

PubMed Central

Choi, Kate H.; Tienda, Marta; Cobb-Clark, Deborah; Sinning, Mathias

2012-01-01

This paper evaluates the status exchange hypothesis for Australia and the United States, two Anglophone nations with long immigration traditions whose admission regimes place different emphases on skills. Using log-linear methods, we demonstrate that foreign-born spouses trade educational credentials via marriage with natives in both Australian and U.S. marriage markets and, moreover, that nativity is a more salient marriage barrier for men than for women. With some exceptions, immigrant spouses in mixed nativity couples are better educated than native spouses in same nativity couples, but status exchange is more prevalent among the less-educated spouses in both countries. Support for the status exchange hypothesis is somewhat weaker in Australia partly because of lower average levels of education compared with the United States and partly because of less sharply defined educational hierarchy at the postsecondary level. PMID:23226914

Induced magnetic structure in exchange-coupled ferro-/antiferromagnet thin films

NASA Astrophysics Data System (ADS)

Morales, Rafael

2007-03-01

The most prominent feature observed in exchange-coupled ferromagnetic/ antiferromagnetic (FM/AF) bilayers is the so-called exchange bias field (HEB), i.e. the shift of the hysteresis loop along the magnetic field axis. However the exchange bias phenomenon can induce other interesting effects on the FM. In this talk we show two methods to establish a bi-domain state in the FM, due to the coexistence of domains with opposite sign of HEB [1-3]. Magneto-optical, polarized neutron and soft X-ray measurements show that this lateral structure becomes more complex for low magnetocrystalline anisotropy materials where a spin depth profile is created in the FM due to the exchange coupling with the AF [4-6]. The internal magnetic structure in the AF and its role on exchange bias has also been investigated using FM/AF/FM trilayers. These studies demonstrate that the bulk spin configuration in the AF plays a crucial role in the pinning of uncompensated spins at the interface thus determining the HEB . Supported by the US-DOE, European Marie-Curie-OIF and the Alfred P. Sloan Foundation. [1] O. Petracic et al. Appl. Phys. Lett. 87, 222509 (2005) [2] I. V. Roshchin et al. Europhys. Lett. 71, 297 (2005) [3] J. Olamit et al. Phys. Rev. B 72, 012408 (2005) [4] R. Morales et al. Appl. Phys. Lett. 89, 072504 (2006) [5] S. Roy et al. Phys. Rev. Lett. 95, 047201 (2005) [6] Z-P. Li et al. Phys. Rev. Lett. 96, 217205 (2006)

Electric field induced reversible 180° magnetization switching through tuning of interfacial exchange bias along magnetic easy-axis in multiferroic laminates

PubMed Central

Xue, Xu; Zhou, Ziyao; Peng, Bin; Zhu, Mingmin; Zhang, Yijun; Ren, Wei; Ren, Tao; Yang, Xi; Nan, Tianxiang; Sun, Nian X.; Liu, Ming

2015-01-01

E-field control of interfacial exchange coupling and deterministic switching of magnetization have been demonstrated in two sets of ferromagnetic(FM)/antiferromagnetic(AFM)/ferroelectric(FE) multiferroic heterostructures, including NiFe/NiCoO/glass/PZN-PT (011) and NiFe/FeMn/glass/PZN-PT (011). We designed this experiment to achieve exchange bias tuning along the magnetic easy axis, which is critical for realizing reversible 180° magnetization deterministic switching at zero or small magnetic bias. Strong exchange coupling were established across AFM-FM interfaces, which plays an important role in voltage control of magnetization switching. Through the competition between the E-field induced uniaxial anisotropy in ferromagnetic layer and unidirectional anisotropy in antiferromagnetic layer, the exchange bias was significantly shifted by up to |∆Hex|/Hex = 8% in NiFe/FeMn/glass/PZN-PT (011) and 13% in NiFe/NiCoO/glass/PZN-PT (011). In addition, the square shape of the hysteresis loop, as well as a strong shape tunability of |∆Hex|/Hc = 67.5 ~ 125% in NiFe/FeMn/glass/PZN-PT and 30 ~ 38% in NiFe/NiCoO/glass/PZN-PT were achieved, which lead to a near 180° magnetization switching. Electrical tuning of interfacial exchange coupling in FM/AFM/FE systems paves a new way for realizing magnetoelectric random access memories and other memory technologies. PMID:26576658

Electric field induced reversible 180° magnetization switching through tuning of interfacial exchange bias along magnetic easy-axis in multiferroic laminates

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

Xue, Xu; Zhou, Ziyao; Peng, Bin

2015-11-18

E-field control of interfacial exchange coupling and deterministic switching of magnetization have been demonstrated in two sets of ferromagnetic(FM)/antiferromagnetic(AFM)/ferroelectric(FE) multiferroic heterostructures, including NiFe/NiCoO/glass/PZN-PT (011) and NiFe/FeMn/glass/PZN-PT (011). We designed this experiment to achieve exchange bias tuning along the magnetic easy axis, which is critical for realizing reversible 180° magnetization deterministic switching at zero or small magnetic bias. Strong exchange coupling were established across AFM-FM interfaces, which plays an important role in voltage control of magnetization switching. Through the competition between the E-field induced uniaxial anisotropy in ferromagnetic layer and unidirectional anisotropy in antiferromagnetic layer, the exchange bias was significantly shiftedmore » by up to |ΔH ex|/H ex=8% in NiFe/FeMn/glass/PZN-PT (011) and 13% in NiFe/NiCoO/glass/PZN-PT (011). In addition, the square shape of the hysteresis loop, as well as a strong shape tunability of |ΔH ex|/H c=67.5~125% in NiFe/FeMn/glass/PZN-PT and 30~38% in NiFe/NiCoO/glass/PZN-PT were achieved, which lead to a near 180° magnetization switching. Lastly, electrical tuning of interfacial exchange coupling in FM/AFM/FE systems paves a new way for realizing magnetoelectric random access memories and other memory technologies.« less

Electric field induced reversible 180° magnetization switching through tuning of interfacial exchange bias along magnetic easy-axis in multiferroic laminates

NASA Astrophysics Data System (ADS)

Xue, Xu; Zhou, Ziyao; Peng, Bin; Zhu, Mingmin; Zhang, Yijun; Ren, Wei; Ren, Tao; Yang, Xi; Nan, Tianxiang; Sun, Nian X.; Liu, Ming

2015-11-01

E-field control of interfacial exchange coupling and deterministic switching of magnetization have been demonstrated in two sets of ferromagnetic(FM)/antiferromagnetic(AFM)/ferroelectric(FE) multiferroic heterostructures, including NiFe/NiCoO/glass/PZN-PT (011) and NiFe/FeMn/glass/PZN-PT (011). We designed this experiment to achieve exchange bias tuning along the magnetic easy axis, which is critical for realizing reversible 180° magnetization deterministic switching at zero or small magnetic bias. Strong exchange coupling were established across AFM-FM interfaces, which plays an important role in voltage control of magnetization switching. Through the competition between the E-field induced uniaxial anisotropy in ferromagnetic layer and unidirectional anisotropy in antiferromagnetic layer, the exchange bias was significantly shifted by up to |ΔHex|/Hex = 8% in NiFe/FeMn/glass/PZN-PT (011) and 13% in NiFe/NiCoO/glass/PZN-PT (011). In addition, the square shape of the hysteresis loop, as well as a strong shape tunability of |ΔHex|/Hc = 67.5 ~ 125% in NiFe/FeMn/glass/PZN-PT and 30 ~ 38% in NiFe/NiCoO/glass/PZN-PT were achieved, which lead to a near 180° magnetization switching. Electrical tuning of interfacial exchange coupling in FM/AFM/FE systems paves a new way for realizing magnetoelectric random access memories and other memory technologies.

Electric field induced reversible 180° magnetization switching through tuning of interfacial exchange bias along magnetic easy-axis in multiferroic laminates.

PubMed

Xue, Xu; Zhou, Ziyao; Peng, Bin; Zhu, Mingmin; Zhang, Yijun; Ren, Wei; Ren, Tao; Yang, Xi; Nan, Tianxiang; Sun, Nian X; Liu, Ming

2015-11-18

E-field control of interfacial exchange coupling and deterministic switching of magnetization have been demonstrated in two sets of ferromagnetic(FM)/antiferromagnetic(AFM)/ferroelectric(FE) multiferroic heterostructures, including NiFe/NiCoO/glass/PZN-PT (011) and NiFe/FeMn/glass/PZN-PT (011). We designed this experiment to achieve exchange bias tuning along the magnetic easy axis, which is critical for realizing reversible 180° magnetization deterministic switching at zero or small magnetic bias. Strong exchange coupling were established across AFM-FM interfaces, which plays an important role in voltage control of magnetization switching. Through the competition between the E-field induced uniaxial anisotropy in ferromagnetic layer and unidirectional anisotropy in antiferromagnetic layer, the exchange bias was significantly shifted by up to |∆Hex|/Hex = 8% in NiFe/FeMn/glass/PZN-PT (011) and 13% in NiFe/NiCoO/glass/PZN-PT (011). In addition, the square shape of the hysteresis loop, as well as a strong shape tunability of |∆Hex|/Hc = 67.5 ~ 125% in NiFe/FeMn/glass/PZN-PT and 30 ~ 38% in NiFe/NiCoO/glass/PZN-PT were achieved, which lead to a near 180° magnetization switching. Electrical tuning of interfacial exchange coupling in FM/AFM/FE systems paves a new way for realizing magnetoelectric random access memories and other memory technologies.

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.

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.

Partnership For Edge Physics Simulation

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

Parashar, Manish

In this effort, we will extend our prior work as part of CPES (i.e., DART and DataSpaces) to support in-situ tight coupling between application codes that exploits data locality and core-level parallelism to maximize on-chip data exchange and reuse. This will be accomplished by mapping coupled simulations so that the data exchanges are more localized within the nodes. Coupled simulation workflows can more effectively utilize the resources available on emerging HEC platforms if they can be mapped and executed to exploit data locality as well as the communication patterns between application components. Scheduling and running such workflows requires an extendedmore » framework that should provide a unified hybrid abstraction to enable coordination and data sharing across computation tasks that run on the heterogeneous multi-core-based systems, and develop a data-locality based dynamic tasks scheduling approach to increase on-chip or intra-node data exchanges and in-situ execution. This effort will extend our prior work as part of CPES (i.e., DART and DataSpaces), which provided a simple virtual shared-space abstraction hosted at the staging nodes, to support application coordination, data sharing and active data processing services. Moreover, it will transparently manage the low-level operations associated with the inter-application data exchange, such as data redistributions, and will enable running coupled simulation workflow on multi-cores computing platforms.« less

Groundwater transport of strontium 90 in a glacial outwash environment

USGS Publications Warehouse

Kipp, Kenneth L.; Stollenwerk, Kenneth G.; Grove, David B.

1986-01-01

As part of the investigation of groundwater contamination at a uranium-scrap recovery plant at Wood River Junction, Rhode Island, laboratory experiments led to the development of a model for predicting the transport of strontium 90 in glacial outwash sediments based on an approximate mechanism for ion exchange. The multicomponent system was simplified to two components by regarding all exchangeable cations other than strontium 90 as a single component. The binary ion-exchange parameter was a function of the variable, total ion concentration. A one-dimensional solute transport model was formulated to evaluate the time necessary for natural groundwater flow to remove the strontium 90 contamination plume from the groundwater system to the Pawcatuck River. The finite difference transport equations were solved sequentially for total ion concentrations, then strontium 90 concentrations. Clay-free quartz and feldspar sands at the study site have little potential for strontium 90 sorption, and high calcium, magnesium, and sodium concentrations compete for the few ion exchange sites. As the total ion concentration plume moves out of the system, ion exchange of strontium 90 increases, reducing the strontium 90 concentration in the groundwater. Cleanout times predicted using the binary ion exchange mechanism were about two thirds of those predicted using a constant distribution coefficient. It is suggested that this type of model can simulate solute transport more realistically in many groundwater systems where the total ion concentration is not constant.

Ledge-type Co/L1{sub 0}-FePt exchange-coupled composites

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

Speliotis, Th.; Giannopoulos, G.; Niarchos, D.

2016-06-21

FePt-based exchange-coupled composites consisting of a magnetically hard L1{sub 0}-FePt phase exchange-coupled with a soft ferromagnetic material are promising candidates for future ultra-high density (>1 Tbit/in{sup 2}) perpendicular magnetic recording media, also being of interest for other applications including spin torque oscillators and micro-electro-mechanical systems, among others. In this paper, the effect of the thickness of a soft Co layer (3 < th{sub Co} < 20 nm) on the magnetic behavior of ledge-type fcc(100)-Co/L1{sub 0}(001)-FePt composites deposited on an MgO (100) substrate is systematically studied by combining morpho-structural analyses and angular magnetization measurements. Starting from a film consisting of isolated L1{submore » 0}(001)–FePt islands, the ledge-type structure was obtained by depositing a Co layer that either covered the FePt islands or filled-up the inter-island region, gradually forming a continuous layer with increasing Co thickness. A perpendicular anisotropy was maintained up to th{sub Co} ∼ 9.5 nm and a significant reduction in the coercivity (about 50% for th{sub Co} ∼ 3 nm) with the increase in th{sub Co} was observed, indicating that, by coupling hard FePt and soft Co phases in a ledge-type configuration, the writability can be greatly improved. Recoil loops' measurements confirmed the exchange-coupled behavior, reinforcing a potential interest in these systems for future magnetic recording media.« less

Magnetic Structure and Exchange Interactions in Quasi-One-Dimensional MnCl 2(urea) 2

DOE PAGES

Manson, Jamie L.; Huang, Qing-zhen; Brown, Craig M.; ...

2015-12-08

MnCl 2(urea) 2 is a new linear chain coordination polymer that exhibits slightly counter-rotated Mn 2Cl 2 rhomboids along the chain-axis. The material crystallizes in the noncentrosymmetric orthorhombic space group Iba2, with each Mn(II) ion equatorially surrounded by four Cl – that lead to bibridged ribbons. Additionally, urea ligands coordinate via O atoms in the axial positions. Hydrogen bonds of the Cl···H–N and O···H–N type link the chains into a quasi-3D network. Magnetic susceptibility data reveal a broad maximum at 9 K that is consistent with short-range magnetic order. Pulsed-field magnetization measurements conducted at 0.6 K show that a fullymore » polarized magnetic state is achieved at B sat = 19.6 T with another field-induced phase transition occurring at 2.8 T. Zero-field neutron diffraction studies made on a powdered sample of MnCl 2(urea) 2 reveal that long-range magnetic order occurs below T N = 3.2(1) K. Additional Bragg peaks due to antiferromagnetic (AFM) ordering can be indexed according to the Ib'a2' magnetic space group and propagation vector τ = [0, 0, 0]. Rietveld profile analysis of these data revealed a Néel-type collinear ordering of Mn(II) ions with an ordered magnetic moment of 4.06(6) μ B (5 μ B is expected for isotropic S = 5/2) oriented along the b-axis, i.e., perpendicular to the chain-axis that runs along the c-direction. Owing to the potential for spatial exchange anisotropy and the pitfalls in modeling bulk magnetic data, we analyzed inelastic neutron scattering data to retrieve the exchange constants: J c = 2.22 K (intrachain), J a = -0.10 K (interchain), and D = -0.14 K with J > 0 assigned to AFM coupling. Lastly, this J configuration is most unusual and contrasts the more commonly observed AFM interchain coupling of 1D chains.« less

Construction of phase diagrams for nanoscaled Ising thin films on the honeycomb lattice using cellular automata simulation approach

NASA Astrophysics Data System (ADS)

Ghaemi, Mehrdad; Javadi, Nabi

2017-11-01

The phase diagrams of the three-layer Ising model on the honeycomb lattice with a diluted surface have been constructed using the probabilistic cellular automata based on Glauber algorithm. The effects of the exchange interactions on the phase diagrams have been investigated. A general mathematical expression for the critical temperature is obtained in terms of relative coupling r = J1/J and Δs = (Js/J) - 1, where J and Js represent the nearest neighbor coupling within inner- and surface-layers, respectively, and each magnetic site in the surface-layer is coupled with the nearest neighbor site in the inner-layer via the exchange coupling J1. In the case of antiferromagnetic coupling between surface-layer and inner-layer, system reveals many interesting phenomena, such as the possibility of existence of compensation line before the critical temperature.

Using the Model Coupling Toolkit to couple earth system models

USGS Publications Warehouse

Warner, J.C.; Perlin, N.; Skyllingstad, E.D.

2008-01-01

Continued advances in computational resources are providing the opportunity to operate more sophisticated numerical models. Additionally, there is an increasing demand for multidisciplinary studies that include interactions between different physical processes. Therefore there is a strong desire to develop coupled modeling systems that utilize existing models and allow efficient data exchange and model control. The basic system would entail model "1" running on "M" processors and model "2" running on "N" processors, with efficient exchange of model fields at predetermined synchronization intervals. Here we demonstrate two coupled systems: the coupling of the ocean circulation model Regional Ocean Modeling System (ROMS) to the surface wave model Simulating WAves Nearshore (SWAN), and the coupling of ROMS to the atmospheric model Coupled Ocean Atmosphere Prediction System (COAMPS). Both coupled systems use the Model Coupling Toolkit (MCT) as a mechanism for operation control and inter-model distributed memory transfer of model variables. In this paper we describe requirements and other options for model coupling, explain the MCT library, ROMS, SWAN and COAMPS models, methods for grid decomposition and sparse matrix interpolation, and provide an example from each coupled system. Methods presented in this paper are clearly applicable for coupling of other types of models. ?? 2008 Elsevier Ltd. All rights reserved.

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.

Structural basis for the selective permeability of channels made of communicating junction proteins

PubMed Central

Ek-Vitorin, Jose F.; Burt, Janis M.

2012-01-01

The open state(s) of gap junction channels is evident from their permeation by small ions in response to an applied intercellular (transjunctional/transchannel) voltage gradient. That an open channel allows variable amounts of current to transit from cell-to-cell in the face of a constant intercellular voltage difference indicates channel open/closing can be complete or partial. The physiological significance of such open state options is, arguably, the main concern of junctional regulation. Because gap junctions are permeable to many substances, it is sensible to inquire whether and how each open state influences the intercellular diffusion of molecules as valuable as, but less readily detected than current-carrying ions. Presumably, structural changes perceived as shifts in channel conductivity would significantly alter the transjunctional diffusion of molecules whose limiting diameter approximates the pore’s limiting diameter. Moreover, changes in junctional permeability to some molecules might occur without evident changes in conductivity, either at macroscopic or single channel level. Open gap junction channels allow the exchange of cytoplasmic permeants between contacting cells by simple diffusion. The identity of such permeants, and the functional circumstances and consequences of their junctional exchange presently constitute the most urgent (and demanding) themes of the field. Here, we consider the necessity for regulating this exchange, the possible mechanism(s) and structural elements likely involved in such regulation, and how regulatory phenomena could be perceived as changes in chemical vs. electrical coupling; an overall reflection on our collective knowledge of junctional communication is then applied to suggest new avenues of research. PMID:22342665

Quantum chemical ab initio prediction of proton exchange barriers between CH{sub 4} and different H-zeolites

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

Tuma, Christian; Sauer, Joachim, E-mail: js@chemie.hu-berlin.de

2015-09-14

A hybrid MP2:DFT (second-order Møller–Plesset perturbation theory–density functional theory) method that combines MP2 calculations for cluster models with DFT calculations for the full periodic structure is used to localize minima and transition structures for proton jumps at different Brønsted sites in different frameworks (chabazite, faujasite, ferrierite, and ZSM-5) and at different crystallographic positions of a given framework. The MP2 limit for the periodic structures is obtained by extrapolating the results of a series of cluster models of increasing size. A coupled-cluster (CCSD(T)) correction to MP2 energies is calculated for cluster models consisting of three tetrahedra. For the adsorption energies, thismore » difference is small, between 0.1 and 0.9 kJ/mol, but for the intrinsic proton exchange barriers, this difference makes a significant (10.85 ± 0.25 kJ/mol) and almost constant contribution across different systems. The total values of the adsorption energies vary between 22 and 34 kJ/mol, whereas the total proton exchange energy barriers fall in the narrow range of 152–156 kJ/mol. After adding nuclear motion contributions (harmonic approximation, 298 K), intrinsic enthalpy barriers between 134 and 141 kJ/mol and apparent energy barriers between 105 and 118 kJ/mol are predicted for the different sites examined for the different frameworks. These predictions are consistent with experimental results available for faujasite, ferrierite, and ZSM-5.« less

Universal exchange-driven phonon splitting

NASA Astrophysics Data System (ADS)

Deisenhofer, Joachim; Kant, Christian; Schmidt, Michael; Wang, Zhe; Mayr, Franz; Tsurkan, Vladimir; Loidl, Alois

2012-02-01

We report on a linear dependence of the phonon splitting on the non-dominant exchange coupling Jnd in the antiferromagnetic monoxides MnO, Fe0.92O, CoO and NiO, and in the highly frustrated antiferromagnetic spinels CdCr2O4, MgCr2O4 and ZnCr2O4. For the monoxides our results directly confirm the theoretical prediction of a predominantly exchange induced splitting of the zone-centre optical phonon [1,2]. We find the linear relation δφ= βJndS^2 with slope β = 3.7. This relation also holds for a very different class of systems, namely the highly frustrated chromium spinels. Our finding suggests a universal dependence of the exchange-induced phonon splitting at the antiferromagnetic transition on the non-dominant exchange coupling [3].[4pt] [1] S. Massidda et al., Phys. Rev. Lett. 82, 430 (1999).[0pt] [2] W. Luo et al., Solid State Commun. 142, 504 (2007).[0pt] [3] Ch. Kant et al., arxiv:1109.4809.

Long-range magnetic interactions and proximity effects in an amorphous exchange-spring magnet

DOE PAGES

Magnus, F.; Brooks-Bartlett, M. E.; Moubah, R.; ...

2016-06-13

Low-dimensional magnetic heterostructures are a key element of spintronics, where magnetic interactions between different materials often define the functionality of devices. Although some interlayer exchange coupling mechanisms are by now well established, the possibility of direct exchange coupling via proximity-induced magnetization through non-magnetic layers is typically ignored due to the presumed short range of such proximity effects. Here we show that magnetic order can be induced throughout a 40-nm-thick amorphous paramagnetic layer through proximity to ferromagnets, mediating both exchange-spring magnet behaviour and exchange bias. Furthermore, Monte Carlo simulations show that nearest-neighbour magnetic interactions fall short in describing the observed effectsmore » and long-range magnetic interactions are needed to capture the extent of the induced magnetization. Lastly, the results highlight the importance of considering the range of interactions in low-dimensional heterostructures and how magnetic proximity effects can be used to obtain new functionality.« less

Mechanism of interlayer exchange in magnetic multilayers

NASA Astrophysics Data System (ADS)

Slonczewski, J. C.

1993-09-01

The spin-current method is used to calculate the oscillatory exchange energy that couples two semi-infinite ferromagnets with exchange-split parabolic bands which are joined by a nonmagnetic metallic spacer. A closed asymptotic formula extends the previous RKKY-type formula to the case in which the ferromagnets and spacer have different Fermi vectors. The predicted amplitude of oscillatory coupling increases steeply with Fermi vector or electron density in the spacer, as do the experimental trends reported by Parkin. Numerical computations relevant to iron support this closed formula and show that the amplitude of the biquadratic ( J2 cos 2θ) and higher-order corrections to the conventional - J1 cos θ form of energy is less than 2%.

Rare-Earth-Free Permanent Magnets for Electrical Vehicle Motors and Wind Turbine Generators: Hexagonal Symmetry Based Materials Systems Mn-Bi and M-type Hexaferrite

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

Hong, Yang-Ki; Haskew, Timothy; Myryasov, Oleg

2014-06-05

The research we conducted focuses on the rare-earth (RE)-free permanent magnet by modeling, simulating, and synthesizing exchange coupled two-phase (hard/soft) RE-free core-shell nano-structured magnet. The RE-free magnets are made of magnetically hard core materials (high anisotropy materials including Mn-Bi-X and M-type hexaferrite) coated by soft shell materials (high magnetization materials including Fe-Co or Co). Therefore, our research helps understand the exchange coupling conditions of the core/shell magnets, interface exchange behavior between core and shell materials, formation mechanism of core/shell structures, stability conditions of core and shell materials, etc.

Calculation of the rate constant for state-selected recombination of H+O2(v) as a function of temperature and pressure

NASA Astrophysics Data System (ADS)

Teitelbaum, Heshel; Caridade, Pedro J. S. B.; Varandas, António J. C.

2004-06-01

Classical trajectory calculations using the MERCURY/VENUS code have been carried out on the H+O2 reactive system using the DMBE-IV potential energy surface. The vibrational quantum number and the temperature were selected over the ranges v=0 to 15, and T=300 to 10 000 K, respectively. All other variables were averaged. Rate constants were determined for the energy transfer process, H+O2(v)-->H+O2(v''), for the bimolecular exchange process, H+O2(v)-->OH(v')+O, and for the dissociative process, H+O2(v)-->H+O+O. The dissociative process appears to be a mere extension of the process of transferring large amounts of energy. State-to-state rate constants are given for the exchange reaction, and they are in reasonable agreement with previous results, while the energy transfer and dissociative rate constants have never been reported previously. The lifetime distributions of the HO2 complex, calculated as a function of v and temperature, were used as a basis for determining the relative contributions of various vibrational states of O2 to the thermal rate coefficients for recombination at various pressures. This novel approach, based on the complex's ability to survive until it collides in a secondary process with an inert gas, is used here for the first time. Complete falloff curves for the recombination of H+O2 are also calculated over a wide range of temperatures and pressures. The combination of the two separate studies results in pressure- and temperature-dependent rate constants for H+O2(v)(+Ar)⇄HO2(+Ar). It is found that, unlike the exchange reaction, vibrational and rotational-translational energy are liabilities in promoting recombination.

Giant Spin-Driven Ferroelectric Polarization in BiFeO 3 at Room Temperature

DOE PAGES

Lee, Jun Hee; Fishman, Randy S.

2015-11-11

Although BiFeO 3 is the most extensively investigated multiferroic material, its magnetoelectic couplings are barely understood. Here we report a thorough study of the magentoelectric (ME) couplings in spin-cycloidal buk BiFeO 3 using first-principles calculations and microscopic spin-wave models compared with neutron-scattering measurements. We find that huge exchange-striction (ES) polarizations, i.e. the electric response of the magnetic exchange through ferroelectric and antiferrodistortive distortions, is giant enough to dominate over all other ME couplings. We show that BiFeO 3 has a hidden record-high spin-driven polarization ( 3 C/cm 2) at room-temperature. The huge ES polarizations can be tuned by coupling tomore » the antiferrodistortive rotations.« less

Strongly exchange-coupled triplet pairs in an organic semiconductor

NASA Astrophysics Data System (ADS)

Weiss, Leah R.; Bayliss, Sam L.; Kraffert, Felix; Thorley, Karl J.; Anthony, John E.; Bittl, Robert; Friend, Richard H.; Rao, Akshay; Greenham, Neil C.; Behrends, Jan

2017-02-01

From biological complexes to devices based on organic semiconductors, spin interactions play a key role in the function of molecular systems. For instance, triplet-pair reactions impact operation of organic light-emitting diodes as well as photovoltaic devices. Conventional models for triplet pairs assume they interact only weakly. Here, using electron spin resonance, we observe long-lived, strongly interacting triplet pairs in an organic semiconductor, generated via singlet fission. Using coherent spin manipulation of these two-triplet states, we identify exchange-coupled (spin-2) quintet complexes coexisting with weakly coupled (spin-1) triplets. We measure strongly coupled pairs with a lifetime approaching 3 μs and a spin coherence time approaching 1 μs, at 10 K. Our results pave the way for the utilization of high-spin systems in organic semiconductors.

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.

The time-dependence of exchange-induced relaxation during modulated radio frequency pulses.

PubMed

Sorce, Dennis J; Michaeli, Shalom; Garwood, Michael

2006-03-01

The problem of the relaxation of identical spins 1/2 induced by chemical exchange between spins with different chemical shifts in the presence of time-dependent RF irradiation (in the first rotating frame) is considered for the fast exchange regime. The solution for the time evolution under the chemical exchange Hamiltonian in the tilted doubly rotating frame (TDRF) is presented. Detailed derivation is specified to the case of a two-site chemical exchange system with complete randomization between jumps of the exchanging spins. The derived theory can be applied to describe the modulation of the chemical exchange relaxation rate constants when using a train of adiabatic pulses, such as the hyperbolic secant pulse. Theory presented is valid for quantification of the exchange-induced time-dependent rotating frame longitudinal T1rho,ex and transverse T2rho,ex relaxations in the fast chemical exchange regime.

Engineering the magnetic coupling and anisotropy at the molecule–magnetic surface interface in molecular spintronic devices

PubMed Central

Campbell, Victoria E.; Tonelli, Monica; Cimatti, Irene; Moussy, Jean-Baptiste; Tortech, Ludovic; Dappe, Yannick J.; Rivière, Eric; Guillot, Régis; Delprat, Sophie; Mattana, Richard; Seneor, Pierre; Ohresser, Philippe; Choueikani, Fadi; Otero, Edwige; Koprowiak, Florian; Chilkuri, Vijay Gopal; Suaud, Nicolas; Guihéry, Nathalie; Galtayries, Anouk; Miserque, Frederic; Arrio, Marie-Anne; Sainctavit, Philippe; Mallah, Talal

2016-01-01

A challenge in molecular spintronics is to control the magnetic coupling between magnetic molecules and magnetic electrodes to build efficient devices. Here we show that the nature of the magnetic ion of anchored metal complexes highly impacts the exchange coupling of the molecules with magnetic substrates. Surface anchoring alters the magnetic anisotropy of the cobalt(II)-containing complex (Co(Pyipa)2), and results in blocking of its magnetization due to the presence of a magnetic hysteresis loop. In contrast, no hysteresis loop is observed in the isostructural nickel(II)-containing complex (Ni(Pyipa)2). Through XMCD experiments and theoretical calculations we find that Co(Pyipa)2 is strongly ferromagnetically coupled to the surface, while Ni(Pyipa)2 is either not coupled or weakly antiferromagnetically coupled to the substrate. These results highlight the importance of the synergistic effect that the electronic structure of a metal ion and the organic ligands has on the exchange interaction and anisotropy occurring at the molecule–electrode interface. PMID:27929089

Optical Control of Mechanical Mode-Coupling within a MoS2 Resonator in the Strong-Coupling Regime.

PubMed

Liu, Chang-Hua; Kim, In Soo; Lauhon, Lincoln J

2015-10-14

Two-dimensional (2-D) materials including graphene and transition metal dichalcogenides (TMDs) are an exciting platform for ultrasensitive force and displacement detection in which the strong light-matter coupling is exploited in the optical control of nanomechanical motion. Here we report the optical excitation and displacement detection of a ∼ 3 nm thick MoS2 resonator in the strong-coupling regime, which has not previously been achieved in 2-D materials. Mechanical mode frequencies can be tuned by more than 12% by optical heating, and they exhibit avoided crossings indicative of strong intermode coupling. When the membrane is optically excited at the frequency difference between vibrational modes, normal mode splitting is observed, and the intermode energy exchange rate exceeds the mode decay rate by a factor of 15. Finite element and analytical modeling quantifies the extent of mode softening necessary to control intermode energy exchange in the strong coupling regime.

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.

Transepithelial transport of flavanone in intestinal Caco-2 cell monolayers

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

Kobayashi, Shoko; Konishi, Yutaka

2008-03-28

Our recent study [S. Kobayashi, S. Tanabe, M. Sugiyama, Y. Konishi, Transepithelial transport of hesperetin and hesperidin in intestinal Caco-2 cell monolayers, Biochim. Biophys. Acta, 1778 (2008) 33-41] shows that the mechanism of absorption of hesperetin involves both proton-coupled active transport and transcellular passive diffusion. Here, as well as analyzing the cell permeability of hesperetin, we also study the transport of other flavanones, naringenin and eriodictyol, using Caco-2 cell monolayers. Similar to hesperetin mentioned, naringenin and eriodictyol showed proton-coupled polarized transport in apical-to-basolateral direction in non-saturable manner, constant permeation in the apical-to-basolateral direction (J{sub ap{yields}}{sub bl}) irrespective of the transepithelialmore » electrical resistance (TER), and preferable distribution into the basolateral side after apical loading in the presence of a proton gradient. Furthermore, the proton-coupled J{sub ap{yields}}{sub bl} of hesperetin, naringenin and eriodictyol, were inhibited by substrates of the monocarboxylic acid transporter (MCT), such as benzoic acid, but not by ferulic acid. In contrast, both benzoic and ferulic acids have no stimulatory effect on J{sub ap{yields}}{sub bl} of each flavanone by trans-stimulation analysis. These results indicates that proton-driven active transport is commonly participated in the absorption of flavanone in general, and that its transport is presumed to be unique other than MCT-mediated transport for absorption of phenolic acids (PAs), sodium-dependent MCT (SMCT) nor anion exchanger-mediated transport.« less

A counter-intuitive approach to calculating non-exchangeable 2H isotopic composition of hair: treating the molar exchange fraction fE as a process-related rather than compound-specific variable

USGS Publications Warehouse

Landwehr, J.M.; Meier-Augenstein, W.; Kemp, H.F.

2011-01-01

Hair is a keratinous tissue that incorporates hydrogen from material that an animal consumes but it is metabolically inert following synthesis. The stable hydrogen isotope composition of hair has been used in ecological studies to track migrations of mammals as well as for forensic and archaeological purposes to determine the provenance of human remains or the recent geographic life trajectory of living people. Measurement of the total hydrogen isotopic composition of a hair sample yields a composite value comprised of both metabolically informative, non-exchangeable hydrogen and exchangeable hydrogen, with the latter reflecting ambient or sample preparation conditions. Neither of these attributes is directly measurable, and the non-exchangeable hydrogen composition is obtained by estimation using a commonly applied mathematical expression incorporating sample measurements obtained from two distinct equilibration procedures. This commonly used approach treats the fraction of exchangeable hydrogen as a mixing ratio, with a minimal procedural fractionation factor assumed to be close or equal to 1. Instead, we propose to use full molar ratios to derive an expression for the non-exchangeable hydrogen composition explicitly as a function of both the procedural fractionation factor α and the molar hydrogen exchange fraction fE. We apply these derivations in a longitudinal study of a hair sample and demonstrate that the molar hydrogen exchange fraction fE should, like the procedural fractionation factor α, be treated as a process-dependent parameter, i.e. a reaction-specific constant. This is a counter-intuitive notion given that maximum theoretical values for the molar hydrogen exchange fraction fE can be calculated that are arguably protein-type specific and, as such, fE could be regarded as a compound-specific constant. We also make some additional suggestions for future approaches to determine the non-exchangeable hydrogen composition of hair and the use of standards.

Combined first-principles and model Hamiltonian study of the perovskite series R MnO 3 (R =La ,Pr ,Nd ,Sm ,Eu , and Gd )

NASA Astrophysics Data System (ADS)

Kováčik, Roman; Murthy, Sowmya Sathyanarayana; Quiroga, Carmen E.; Ederer, Claude; Franchini, Cesare

2016-02-01

We merge advanced ab initio schemes (standard density functional theory, hybrid functionals, and the G W approximation) with model Hamiltonian approaches (tight-binding and Heisenberg Hamiltonian) to study the evolution of the electronic, magnetic, and dielectric properties of the manganite family R MnO3 (R =La,Pr,Nd,Sm,Eu, and Gd) . The link between first principles and tight binding is established by downfolding the physically relevant subset of 3 d bands with eg character by means of maximally localized Wannier functions (MLWFs) using the VASP2WANNIER90 interface. The MLWFs are then used to construct a general tight-binding Hamiltonian written as a sum of the kinetic term, the Hund's rule coupling, the JT coupling, and the electron-electron interaction. The dispersion of the tight-binding (TB) eg bands at all levels are found to match closely the MLWFs. We provide a complete set of TB parameters which can serve as guidance for the interpretation of future studies based on many-body Hamiltonian approaches. In particular, we find that the Hund's rule coupling strength, the Jahn-Teller coupling strength, and the Hubbard interaction parameter U remain nearly constant for all the members of the R MnO3 series, whereas the nearest-neighbor hopping amplitudes show a monotonic attenuation as expected from the trend of the tolerance factor. Magnetic exchange interactions, computed by mapping a large set of hybrid functional total energies onto an Heisenberg Hamiltonian, clarify the origin of the A-type magnetic ordering observed in the early rare-earth manganite series as arising from a net negative out-of-plane interaction energy. The obtained exchange parameters are used to estimate the Néel temperature by means of Monte Carlo simulations. The resulting data capture well the monotonic decrease of the ordering temperature down the series from R =La to Gd, in agreement with experiments. This trend correlates well with the modulation of structural properties, in particular with the progressive reduction of the Mn-O-Mn bond angle which is associated with the quenching of the volume and the decrease of the tolerance factor due to the shrinkage of the ionic radii of R going from La to Gd.

Selective Injection of Magnetization by Slow Chemical Exchange in NMR

NASA Astrophysics Data System (ADS)

Boulat, Benoit; Epstein, David M.; Rance, Mark

1999-06-01

In a system in slow dynamic equilibrium two NMR methods are shown to be suitable for injecting magnetization from one resonance to another by means of slow chemical exchange. The combined outputs of the methods may be employed to measure the value of the off-rate constant κoff in the complex. The methods are implemented experimentally using the complex of molecules composed of the enzyme Esherichia coli dihydrofolate reductase (DHFR) and the ligand folate. In an equilibrium solution with DHFR, folate is known to undergo chemical exchange between a free state and a bound state. The modified synchronous nutation method is applied to a spin of the folate molecule in the free and bound states; magnetization transfer occurs between the two sites due to the underlying exchange process. As a preliminary step for the application of the synchronous nutation method, a new one-dimensional 1H NMR technique is proposed which facilitates the assignment of the resonance of a spin in the bound state, provided the resonance of its exchange partner in the free state is known. This experiment is also used to obtain quantitative estimates of the transverse relaxation rate constant of the bound resonance. The numerical procedure necessary to analyze the experimental results of the synchronous nutation experiment is presented.

Magnetization reversal of an individual exchange-biased permalloy nanotube

NASA Astrophysics Data System (ADS)

Buchter, A.; Wölbing, R.; Wyss, M.; Kieler, O. F.; Weimann, T.; Kohlmann, J.; Zorin, A. B.; Rüffer, D.; Matteini, F.; Tütüncüoglu, G.; Heimbach, F.; Kleibert, A.; Fontcuberta i Morral, A.; Grundler, D.; Kleiner, R.; Koelle, D.; Poggio, M.

2015-12-01

We investigate the magnetization reversal mechanism in an individual permalloy (Py) nanotube (NT) using a hybrid magnetometer consisting of a nanometer-scale SQUID (nanoSQUID) and a cantilever torque sensor. The Py NT is affixed to the tip of a Si cantilever and positioned in order to optimally couple its stray flux into a Nb nanoSQUID. We are thus able to measure both the NT's volume magnetization by dynamic cantilever magnetometry and its stray flux using the nanoSQUID. We observe a training effect and a temperature dependence in the magnetic hysteresis, suggesting an exchange bias. We find a low blocking temperature TB=18 ±2 K, indicating the presence of a thin antiferromagnetic native oxide, as confirmed by x-ray absorption spectroscopy on similar samples. Furthermore, we measure changes in the shape of the magnetic hysteresis as a function of temperature and increased training. These observations show that the presence of a thin exchange-coupled native oxide modifies the magnetization reversal process at low temperatures. Complementary information obtained via cantilever and nanoSQUID magnetometry allows us to conclude that, in the absence of exchange coupling, this reversal process is nucleated at the NT's ends and propagates along its length as predicted by theory.

Circuit QED with qutrits: Coupling three or more atoms via virtual-photon exchange

NASA Astrophysics Data System (ADS)

Zhao, Peng; Tan, Xinsheng; Yu, Haifeng; Zhu, Shi-Liang; Yu, Yang

2017-10-01

We present a model to describe a generic circuit QED system which consists of multiple artificial three-level atoms, namely, qutrits, strongly coupled to a cavity mode. When the state transition of the atoms disobeys the selection rules the process that does not conserve the number of excitations can happen determinatively. Therefore, we can realize coherent exchange interaction among three or more atoms mediated by the exchange of virtual photons. In addition, we generalize the one-cavity-mode mediated interactions to the multicavity situation, providing a method to entangle atoms located in different cavities. Using experimentally feasible parameters, we investigate the dynamics of the model including three cyclic-transition three-level atoms, for which the two lowest energy levels can be treated as qubits. Hence, we have found that two qubits can jointly exchange excitation with one qubit in a coherent and reversible way. In the whole process, the population in the third level of atoms is negligible and the cavity photon number is far smaller than 1. Our model provides a feasible scheme to couple multiple distant atoms together, which may find applications in quantum information processing.

Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems.

PubMed

Chang, Zhiwei; Halle, Bertil

2016-02-28

In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. We have embarked on a systematic program to develop, from the stochastic Liouville equation, a general and rigorous theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole coupling strengths, and Larmor frequencies. Here, we present a general theoretical framework applicable to spin systems of arbitrary size with symmetric or asymmetric exchange. So far, the dipolar EMOR theory is only available for a two-spin system with symmetric exchange. Asymmetric exchange, when the spin system is fragmented by the exchange, introduces new and unexpected phenomena. Notably, the anisotropic dipole couplings of non-exchanging spins break the axial symmetry in spin Liouville space, thereby opening up new relaxation channels in the locally anisotropic sites, including longitudinal-transverse cross relaxation. Such cross-mode relaxation operates only at low fields; at higher fields it becomes nonsecular, leading to an unusual inverted relaxation dispersion that splits the extreme-narrowing regime into two sub-regimes. The general dipolar EMOR theory is illustrated here by a detailed analysis of the asymmetric two-spin case, for which we present relaxation dispersion profiles over a wide range of conditions as well as analytical results for integral relaxation rates and time-dependent spin modes in the zero-field and motional-narrowing regimes. The general theoretical framework presented here will enable a quantitative analysis of frequency-dependent water-proton longitudinal relaxation in model systems with immobilized macromolecules and, ultimately, will provide a rigorous link between relaxation-based magnetic resonance image contrast and molecular parameters.

Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems

NASA Astrophysics Data System (ADS)

Chang, Zhiwei; Halle, Bertil

2016-02-01

In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. We have embarked on a systematic program to develop, from the stochastic Liouville equation, a general and rigorous theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole coupling strengths, and Larmor frequencies. Here, we present a general theoretical framework applicable to spin systems of arbitrary size with symmetric or asymmetric exchange. So far, the dipolar EMOR theory is only available for a two-spin system with symmetric exchange. Asymmetric exchange, when the spin system is fragmented by the exchange, introduces new and unexpected phenomena. Notably, the anisotropic dipole couplings of non-exchanging spins break the axial symmetry in spin Liouville space, thereby opening up new relaxation channels in the locally anisotropic sites, including longitudinal-transverse cross relaxation. Such cross-mode relaxation operates only at low fields; at higher fields it becomes nonsecular, leading to an unusual inverted relaxation dispersion that splits the extreme-narrowing regime into two sub-regimes. The general dipolar EMOR theory is illustrated here by a detailed analysis of the asymmetric two-spin case, for which we present relaxation dispersion profiles over a wide range of conditions as well as analytical results for integral relaxation rates and time-dependent spin modes in the zero-field and motional-narrowing regimes. The general theoretical framework presented here will enable a quantitative analysis of frequency-dependent water-proton longitudinal relaxation in model systems with immobilized macromolecules and, ultimately, will provide a rigorous link between relaxation-based magnetic resonance image contrast and molecular parameters.

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.

Electronic structure and microscopic model of CoNb2O6

NASA Astrophysics Data System (ADS)

Molla, Kaimujjaman; Rahaman, Badiur

2018-05-01

We present the first principle density functional calculations to figure out the underlying spin model of CoNb2O6. The first principles calculations define the main paths of superexchange interaction between Co spins in this compound. We discuss the nature of the exchange paths and provide quantitative estimates of magnetic exchange couplings. A microscopic modeling based on analysis of the electronic structure of this system puts it in the interesting class of weakly couple geometrically frustrated isosceles triangular Ising antiferromagnet.

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.